Hi, Please
1. double check your leap log to make sure you build your system correctly
2. If you want to post pdb content, make sure to put it in a file (so
others can download, then open it with their favorite
software). It's hard to see the number only.
3. you said " I can´t find the problem in my structure." but the error said
> 80: 177 - 178 and 81: 177 - 179
> Hydrogen atom 177 appears to have multiple bonds to atoms 178 and 179
which
> is illegal for SHAKEH.
Have you double check that? (may be using ParmEd ?)
Just have some suggestion to help you debug. cheers.
Hai
On Wed, Feb 22, 2017 at 2:24 PM, Alicia Merlino <amerlino.fcien.edu.uy>
wrote:
> Hi, I am having a problem when trying to heat my system. I put here the
> error message but I can´t find the problem in my structure.
>
> 80: 177 - 178 and 81: 177 - 179
> Hydrogen atom 177 appears to have multiple bonds to atoms 178 and 179 which
> is illegal for SHAKEH.
> Exiting due to the presence of inconsistent SHAKEH hydrogen clusters.
>
> Could you help me with this?. Thank you very much. The input for heating
> and the pdb file from the previous minimization step are shown below.
>
> Regards,
>
> Alicia
>
> MD1-heating
> &cntrl
> imin=0
> ntb=1
> ntpr=1000
> ntwx=1000
> ntt=3
> gamma_ln=2.0
> tempi=0.0
> temp0=300.0
> nstlim=3000000
> ig=-1
> dt=0.002
> cut=10.0
> ntr=1
> ntc=2
> ntf=2
> ioutfm=1
> restraint_wt=1.0
> restraintmask=':1-1108.CA,C,O,N'
> nmropt=1
> iwrap=1
> /
> &wt TYPE='TEMP0', ISTEP1=1, ISTEP2=1500000,
> VALUE1=0, VALUE2=300.00,
> /
> &wt TYPE='END' &end/
> DISANG=rest
>
> PDB
> CRYST1 120.473 120.473 120.473 109.47 109.47 109.47 1
> ATOM 1 N HIE 1 48.735 25.484 56.687 1.00 0.00
> N
> ATOM 2 H1 HIE 1 47.795 25.798 56.468 1.00 0.00
> H
> ATOM 3 H2 HIE 1 48.779 25.296 57.683 1.00 0.00
> H
> ATOM 4 H3 HIE 1 48.940 24.650 56.162 1.00 0.00
> H
> ATOM 5 CA HIE 1 49.701 26.558 56.367 1.00 0.00
> C
> ATOM 6 HA HIE 1 50.361 26.685 57.217 1.00 0.00
> H
> ATOM 7 CB HIE 1 50.581 26.206 55.162 1.00 0.00
> C
> ATOM 8 HB2 HIE 1 51.344 26.982 55.063 1.00 0.00
> H
> ATOM 9 HB3 HIE 1 51.099 25.264 55.353 1.00 0.00
> H
> ATOM 10 CG HIE 1 49.841 26.123 53.849 1.00 0.00
> C
> ATOM 11 ND1 HIE 1 49.306 27.212 53.206 1.00 0.00
> N
> ATOM 12 CE1 HIE 1 48.754 26.769 52.075 1.00 0.00
> C
> ATOM 13 HE1 HIE 1 48.245 27.401 51.359 1.00 0.00
> H
> ATOM 14 NE2 HIE 1 48.925 25.440 51.976 1.00 0.00
> N
> ATOM 15 HE2 HIE 1 48.585 24.868 51.217 1.00 0.00
> H
> ATOM 16 CD2 HIE 1 49.612 25.008 53.093 1.00 0.00
> C
> ATOM 17 HD2 HIE 1 49.929 23.999 53.315 1.00 0.00
> H
> ATOM 18 C HIE 1 48.955 27.873 56.176 1.00 0.00
> C
> ATOM 19 O HIE 1 47.729 27.856 56.058 1.00 0.00
> O
> ATOM 20 N HIE 2 49.636 29.015 56.192 1.00 0.00
> N
> ATOM 21 H HIE 2 50.636 29.004 56.404 1.00 0.00
> H
> ATOM 22 CA HIE 2 48.984 30.314 56.017 1.00 0.00
> C
> ATOM 23 HA HIE 2 48.279 30.437 56.836 1.00 0.00
> H
> ATOM 24 CB HIE 2 50.041 31.418 56.152 1.00 0.00
> C
> ATOM 25 HB2 HIE 2 50.713 31.183 56.980 1.00 0.00
> H
> ATOM 26 HB3 HIE 2 50.648 31.458 55.246 1.00 0.00
> H
> ATOM 27 CG HIE 2 49.438 32.779 56.392 1.00 0.00
> C
> ATOM 28 ND1 HIE 2 48.711 33.506 55.465 1.00 0.00
> N
> ATOM 29 CE1 HIE 2 48.325 34.626 56.096 1.00 0.00
> C
> ATOM 30 HE1 HIE 2 47.740 35.415 55.645 1.00 0.00
> H
> ATOM 31 NE2 HIE 2 48.761 34.626 57.365 1.00 0.00
> N
> ATOM 32 HE2 HIE 2 48.561 35.337 58.056 1.00 0.00
> H
> ATOM 33 CD2 HIE 2 49.466 33.463 57.572 1.00 0.00
> C
> ATOM 34 HD2 HIE 2 49.932 33.136 58.491 1.00 0.00
> H
> ATOM 35 C HIE 2 48.238 30.422 54.667 1.00 0.00
> C
> ATOM 36 O HIE 2 48.821 30.235 53.601 1.00 0.00
> O
> ATOM 37 N PRO 3 46.945 30.770 54.644 1.00 0.00
> N
> ATOM 38 CD PRO 3 46.132 31.128 55.787 1.00 0.00
> C
> ATOM 39 HD2 PRO 3 46.609 31.910 56.379 1.00 0.00
> H
> ATOM 40 HD3 PRO 3 45.952 30.244 56.400 1.00 0.00
> H
> ATOM 41 CG PRO 3 44.820 31.639 55.207 1.00 0.00
> C
> ATOM 42 HG2 PRO 3 44.866 32.723 55.089 1.00 0.00
> H
> ATOM 43 HG3 PRO 3 43.977 31.367 55.845 1.00 0.00
> H
> ATOM 44 CB PRO 3 44.723 30.988 53.828 1.00 0.00
> C
> ATOM 45 HB2 PRO 3 44.172 31.617 53.126 1.00 0.00
> H
> ATOM 46 HB3 PRO 3 44.221 30.021 53.911 1.00 0.00
> H
> ATOM 47 CA PRO 3 46.177 30.775 53.399 1.00 0.00
> C
> ATOM 48 HA PRO 3 46.263 29.798 52.922 1.00 0.00
> H
> ATOM 49 C PRO 3 46.636 31.829 52.376 1.00 0.00
> C
> ATOM 50 O PRO 3 46.307 31.726 51.197 1.00 0.00
> O
> ATOM 51 N CYX 4 47.432 32.819 52.778 1.00 0.00
> N
> ATOM 52 H CYX 4 47.715 32.860 53.752 1.00 0.00
> H
> ATOM 53 CA CYX 4 48.050 33.754 51.844 1.00 0.00
> C
> ATOM 54 HA CYX 4 47.353 33.939 51.025 1.00 0.00
> H
> ATOM 55 CB CYX 4 48.287 35.095 52.548 1.00 0.00
> C
> ATOM 56 HB2 CYX 4 48.946 34.938 53.399 1.00 0.00
> H
> ATOM 57 HB3 CYX 4 48.806 35.765 51.863 1.00 0.00
> H
> ATOM 58 SG CYX 4 46.773 35.924 53.100 1.00 0.00
> S
> ATOM 59 C CYX 4 49.349 33.227 51.200 1.00 0.00
> C
> ATOM 60 O CYX 4 49.925 33.935 50.380 1.00 0.00
> O
> ATOM 61 N CYX 5 49.829 32.014 51.508 1.00 0.00
> N
> ATOM 62 H CYX 5 49.357 31.460 52.218 1.00 0.00
> H
> ATOM 63 CA CYX 5 51.102 31.502 50.976 1.00 0.00
> C
> ATOM 64 HA CYX 5 51.915 32.126 51.351 1.00 0.00
> H
> ATOM 65 CB CYX 5 51.329 30.061 51.465 1.00 0.00
> C
> ATOM 66 HB2 CYX 5 50.401 29.499 51.353 1.00 0.00
> H
> ATOM 67 HB3 CYX 5 52.083 29.588 50.834 1.00 0.00
> H
> ATOM 68 SG CYX 5 51.892 29.898 53.173 1.00 0.00
> S
> ATOM 69 C CYX 5 51.202 31.499 49.441 1.00 0.00
> C
> ATOM 70 O CYX 5 52.296 31.575 48.898 1.00 0.00
> O
> ATOM 71 N SER 6 50.097 31.389 48.705 1.00 0.00
> N
> ATOM 72 H SER 6 49.198 31.321 49.159 1.00 0.00
> H
> ATOM 73 CA SER 6 50.138 31.473 47.240 1.00 0.00
> C
> ATOM 74 HA SER 6 51.020 30.940 46.889 1.00 0.00
> H
> ATOM 75 CB SER 6 48.910 30.770 46.652 1.00 0.00
> C
> ATOM 76 HB2 SER 6 49.010 30.727 45.566 1.00 0.00
> H
> ATOM 77 HB3 SER 6 48.867 29.752 47.038 1.00 0.00
> H
> ATOM 78 OG SER 6 47.705 31.427 46.989 1.00 0.00
> O
> ATOM 79 HG SER 6 46.998 31.012 46.469 1.00 0.00
> H
> ATOM 80 C SER 6 50.262 32.900 46.679 1.00 0.00
> C
> ATOM 81 O SER 6 50.296 33.061 45.463 1.00 0.00
> O
> ATOM 82 N ASN 7 50.321 33.932 47.529 1.00 0.00
> N
> ATOM 83 H ASN 7 50.335 33.731 48.523 1.00 0.00
> H
> ATOM 84 CA ASN 7 50.263 35.347 47.144 1.00 0.00
> C
> ATOM 85 HA ASN 7 50.126 35.913 48.067 1.00 0.00
> H
> ATOM 86 CB ASN 7 51.609 35.801 46.548 1.00 0.00
> C
> ATOM 87 HB2 ASN 7 51.745 35.333 45.573 1.00 0.00
> H
> ATOM 88 HB3 ASN 7 51.600 36.880 46.401 1.00 0.00
> H
> ATOM 89 CG ASN 7 52.783 35.455 47.442 1.00 0.00
> C
> ATOM 90 OD1 ASN 7 52.811 35.782 48.618 1.00 0.00
> O
> ATOM 91 ND2 ASN 7 53.757 34.747 46.920 1.00 0.00
> N
> ATOM 92 HD21 ASN 7 54.503 34.468 47.529 1.00 0.00
> H
> ATOM 93 HD22 ASN 7 53.721 34.499 45.948 1.00 0.00
> H
> ATOM 94 C ASN 7 49.038 35.668 46.255 1.00 0.00
> C
> ATOM 95 O ASN 7 49.167 36.166 45.133 1.00 0.00
> O
> ATOM 96 N PRO 8 47.811 35.371 46.715 1.00 0.00
> N
> ATOM 97 CD PRO 8 47.448 34.951 48.062 1.00 0.00
> C
> ATOM 98 HD2 PRO 8 47.884 35.607 48.817 1.00 0.00
> H
> ATOM 99 HD3 PRO 8 47.761 33.921 48.232 1.00 0.00
> H
> ATOM 100 CG PRO 8 45.922 35.028 48.114 1.00 0.00
> C
> ATOM 101 HG2 PRO 8 45.606 36.026 48.426 1.00 0.00
> H
> ATOM 102 HG3 PRO 8 45.497 34.281 48.787 1.00 0.00
> H
> ATOM 103 CB PRO 8 45.516 34.792 46.658 1.00 0.00
> C
> ATOM 104 HB2 PRO 8 44.541 35.227 46.430 1.00 0.00
> H
> ATOM 105 HB3 PRO 8 45.489 33.718 46.457 1.00 0.00
> H
> ATOM 106 CA PRO 8 46.642 35.444 45.847 1.00 0.00
> C
> ATOM 107 HA PRO 8 46.816 34.858 44.943 1.00 0.00
> H
> ATOM 108 C PRO 8 46.282 36.880 45.435 1.00 0.00
> C
> ATOM 109 O PRO 8 45.813 37.113 44.322 1.00 0.00
> O
> ATOM 110 N CYX 9 46.516 37.869 46.297 1.00 0.00
> N
> ATOM 111 H CYX 9 46.958 37.652 47.174 1.00 0.00
> H
> ATOM 112 CA CYX 9 46.103 39.245 46.039 1.00 0.00
> C
> ATOM 113 HA CYX 9 45.103 39.223 45.603 1.00 0.00
> H
> ATOM 114 CB CYX 9 46.017 40.017 47.360 1.00 0.00
> C
> ATOM 115 HB2 CYX 9 47.028 40.200 47.729 1.00 0.00
> H
> ATOM 116 HB3 CYX 9 45.552 40.984 47.169 1.00 0.00
> H
> ATOM 117 SG CYX 9 45.079 39.171 48.654 1.00 0.00
> S
> ATOM 118 C CYX 9 47.039 39.957 45.053 1.00 0.00
> C
> ATOM 119 O CYX 9 48.239 40.085 45.279 1.00 0.00
> O
> ATOM 120 N GLN 10 46.489 40.461 43.955 1.00 0.00
> N
> ATOM 121 H GLN 10 45.484 40.389 43.833 1.00 0.00
> H
> ATOM 122 CA GLN 10 47.262 41.120 42.906 1.00 0.00
> C
> ATOM 123 HA GLN 10 48.308 40.817 42.978 1.00 0.00
> H
> ATOM 124 CB GLN 10 46.729 40.675 41.534 1.00 0.00
> C
> ATOM 125 HB2 GLN 10 45.724 41.079 41.401 1.00 0.00
> H
> ATOM 126 HB3 GLN 10 47.366 41.096 40.757 1.00 0.00
> H
> ATOM 127 CG GLN 10 46.676 39.146 41.354 1.00 0.00
> C
> ATOM 128 HG2 GLN 10 45.912 38.738 42.018 1.00 0.00
> H
> ATOM 129 HG3 GLN 10 46.374 38.919 40.334 1.00 0.00
> H
> ATOM 130 CD GLN 10 48.010 38.452 41.623 1.00 0.00
> C
> ATOM 131 OE1 GLN 10 49.030 38.739 40.999 1.00 0.00
> O
> ATOM 132 NE2 GLN 10 48.036 37.501 42.529 1.00 0.00
> N
> ATOM 133 HE21 GLN 10 48.904 37.097 42.844 1.00 0.00
> H
> ATOM 134 HE22 GLN 10 47.196 37.294 43.063 1.00 0.00
> H
> ATOM 135 C GLN 10 47.220 42.651 43.041 1.00 0.00
> C
> ATOM 136 O GLN 10 46.493 43.215 43.856 1.00 0.00
> O
> ATOM 137 N ASN 11 47.993 43.359 42.214 1.00 0.00
> N
> ATOM 138 H ASN 11 48.583 42.854 41.569 1.00 0.00
> H
> ATOM 139 CA ASN 11 47.864 44.813 42.034 1.00 0.00
> C
> ATOM 140 HA ASN 11 48.711 45.130 41.424 1.00 0.00
> H
> ATOM 141 CB ASN 11 46.595 45.138 41.224 1.00 0.00
> C
> ATOM 142 HB2 ASN 11 45.711 44.854 41.796 1.00 0.00
> H
> ATOM 143 HB3 ASN 11 46.545 46.210 41.043 1.00 0.00
> H
> ATOM 144 CG ASN 11 46.585 44.438 39.884 1.00 0.00
> C
> ATOM 145 OD1 ASN 11 47.551 44.472 39.136 1.00 0.00
> O
> ATOM 146 ND2 ASN 11 45.547 43.710 39.566 1.00 0.00
> N
> ATOM 147 HD21 ASN 11 45.532 43.288 38.654 1.00 0.00
> H
> ATOM 148 HD22 ASN 11 44.751 43.663 40.197 1.00 0.00
> H
> ATOM 149 C ASN 11 47.983 45.639 43.331 1.00 0.00
> C
> ATOM 150 O ASN 11 47.307 46.647 43.501 1.00 0.00
> O
> ATOM 151 N ARG 12 48.865 45.224 44.252 1.00 0.00
> N
> ATOM 152 H ARG 12 49.316 44.338 44.071 1.00 0.00
> H
> ATOM 153 CA ARG 12 49.054 45.841 45.583 1.00 0.00
> C
> ATOM 154 HA ARG 12 49.874 45.313 46.067 1.00 0.00
> H
> ATOM 155 CB ARG 12 49.429 47.339 45.488 1.00 0.00
> C
> ATOM 156 HB2 ARG 12 48.533 47.895 45.215 1.00 0.00
> H
> ATOM 157 HB3 ARG 12 49.681 47.701 46.483 1.00 0.00
> H
> ATOM 158 CG ARG 12 50.535 47.741 44.494 1.00 0.00
> C
> ATOM 159 HG2 ARG 12 50.390 47.218 43.548 1.00 0.00
> H
> ATOM 160 HG3 ARG 12 50.410 48.803 44.283 1.00 0.00
> H
> ATOM 161 CD ARG 12 51.984 47.515 44.954 1.00 0.00
> C
> ATOM 162 HD2 ARG 12 52.282 46.514 44.641 1.00 0.00
> H
> ATOM 163 HD3 ARG 12 52.627 48.223 44.426 1.00 0.00
> H
> ATOM 164 NE ARG 12 52.176 47.633 46.418 1.00 0.00
> N
> ATOM 165 HE ARG 12 52.023 46.792 46.950 1.00 0.00
> H
> ATOM 166 CZ ARG 12 52.470 48.709 47.129 1.00 0.00
> C
> ATOM 167 NH1 ARG 12 52.633 49.886 46.595 1.00 0.00
> N
> ATOM 168 HH11 ARG 12 52.500 50.003 45.608 1.00 0.00
> H
> ATOM 169 HH12 ARG 12 52.829 50.671 47.196 1.00 0.00
> H
> ATOM 170 NH2 ARG 12 52.618 48.615 48.417 1.00 0.00
> N
> ATOM 171 HH21 ARG 12 52.457 47.758 48.915 1.00 0.00
> H
> ATOM 172 HH22 ARG 12 52.944 49.417 48.965 1.00 0.00
> H
> ATOM 173 C ARG 12 47.874 45.658 46.554 1.00 0.00
> C
> ATOM 174 O ARG 12 47.877 46.284 47.612 1.00 0.00
> O
> ATOM 175 N GLY 13 46.897 44.811 46.243 1.00 0.00
> N
> ATOM 176 H GLY 13 46.916 44.321 45.357 1.00 0.00
> H
> ATOM 177 CA GLY 13 45.932 44.372 47.243 1.00 0.00
> C
> ATOM 178 HA2 GLY 13 45.428 45.242 47.662 1.00 0.00
> H
> ATOM 179 HA3 GLY 13 45.193 43.720 46.785 1.00 0.00
> H
> ATOM 180 C GLY 13 46.618 43.596 48.365 1.00 0.00
> C
> ATOM 181 O GLY 13 47.637 42.942 48.153 1.00 0.00
> O
> ATOM 182 N GLU 14 46.099 43.681 49.580 1.00 0.00
> N
> ATOM 183 H GLU 14 45.248 44.220 49.718 1.00 0.00
> H
> ATOM 184 CA GLU 14 46.798 43.136 50.746 1.00 0.00
> C
> ATOM 185 HA GLU 14 47.815 42.850 50.477 1.00 0.00
> H
> ATOM 186 CB GLU 14 46.921 44.202 51.837 1.00 0.00
> C
> ATOM 187 HB2 GLU 14 45.932 44.452 52.221 1.00 0.00
> H
> ATOM 188 HB3 GLU 14 47.519 43.785 52.650 1.00 0.00
> H
> ATOM 189 CG GLU 14 47.602 45.472 51.298 1.00 0.00
> C
> ATOM 190 HG2 GLU 14 48.570 45.195 50.875 1.00 0.00
> H
> ATOM 191 HG3 GLU 14 46.989 45.916 50.512 1.00 0.00
> H
> ATOM 192 CD GLU 14 47.812 46.526 52.379 1.00 0.00
> C
> ATOM 193 OE1 GLU 14 47.515 46.249 53.556 1.00 0.00
> O
> ATOM 194 OE2 GLU 14 48.331 47.627 52.071 1.00 0.00
> O
> ATOM 195 C GLU 14 46.098 41.883 51.266 1.00 0.00
> C
> ATOM 196 O GLU 14 44.890 41.890 51.481 1.00 0.00
> O
> ATOM 197 N CYX 15 46.840 40.795 51.458 1.00 0.00
> N
> ATOM 198 H CYX 15 47.838 40.836 51.335 1.00 0.00
> H
> ATOM 199 CA CYX 15 46.244 39.544 51.907 1.00 0.00
> C
> ATOM 200 HA CYX 15 45.228 39.482 51.515 1.00 0.00
> H
> ATOM 201 CB CYX 15 47.023 38.358 51.328 1.00 0.00
> C
> ATOM 202 HB2 CYX 15 47.253 38.567 50.284 1.00 0.00
> H
> ATOM 203 HB3 CYX 15 47.966 38.245 51.864 1.00 0.00
> H
> ATOM 204 SG CYX 15 46.122 36.787 51.384 1.00 0.00
> S
> ATOM 205 C CYX 15 46.148 39.472 53.434 1.00 0.00
> C
> ATOM 206 O CYX 15 47.085 39.817 54.154 1.00 0.00
> O
> ATOM 207 N MET 16 45.025 38.968 53.922 1.00 0.00
> N
> ATOM 208 H MET 16 44.276 38.746 53.273 1.00 0.00
> H
> ATOM 209 CA MET 16 44.756 38.737 55.333 1.00 0.00
> C
> ATOM 210 HA MET 16 45.688 38.706 55.899 1.00 0.00
> H
> ATOM 211 CB MET 16 43.896 39.905 55.841 1.00 0.00
> C
> ATOM 212 HB2 MET 16 44.456 40.834 55.729 1.00 0.00
> H
> ATOM 213 HB3 MET 16 42.999 39.970 55.224 1.00 0.00
> H
> ATOM 214 CG MET 16 43.476 39.773 57.304 1.00 0.00
> C
> ATOM 215 HG2 MET 16 43.004 38.811 57.444 1.00 0.00
> H
> ATOM 216 HG3 MET 16 44.365 39.807 57.933 1.00 0.00
> H
> ATOM 217 SD MET 16 42.305 41.040 57.857 1.00 0.00
> S
> ATOM 218 CE MET 16 40.764 40.344 57.197 1.00 0.00
> C
> ATOM 219 HE1 MET 16 40.612 39.343 57.596 1.00 0.00
> H
> ATOM 220 HE2 MET 16 39.924 40.972 57.491 1.00 0.00
> H
> ATOM 221 HE3 MET 16 40.816 40.287 56.111 1.00 0.00
> H
> ATOM 222 C MET 16 44.059 37.379 55.452 1.00 0.00
> C
> ATOM 223 O MET 16 43.136 37.091 54.692 1.00 0.00
> O
> ATOM 224 N SER 17 44.487 36.516 56.367 1.00 0.00
> N
> ATOM 225 H SER 17 45.200 36.775 57.030 1.00 0.00
> H
> ATOM 226 CA SER 17 43.715 35.308 56.661 1.00 0.00
> C
> ATOM 227 HA SER 17 43.490 34.798 55.727 1.00 0.00
> H
> ATOM 228 CB SER 17 44.566 34.346 57.501 1.00 0.00
> C
> ATOM 229 HB2 SER 17 43.982 33.454 57.737 1.00 0.00
> H
> ATOM 230 HB3 SER 17 45.430 34.042 56.911 1.00 0.00
> H
> ATOM 231 OG SER 17 45.027 34.943 58.698 1.00 0.00
> O
> ATOM 232 HG SER 17 44.303 34.758 59.352 1.00 0.00
> H
> ATOM 233 C SER 17 42.374 35.675 57.321 1.00 0.00
> C
> ATOM 234 O SER 17 42.239 36.727 57.932 1.00 0.00
> O
> ATOM 235 N THR 18 41.336 34.873 57.114 1.00 0.00
> N
> ATOM 236 H THR 18 41.456 34.081 56.493 1.00 0.00
> H
> ATOM 237 CA THR 18 40.005 35.057 57.742 1.00 0.00
> C
> ATOM 238 HA THR 18 40.078 35.802 58.537 1.00 0.00
> H
> ATOM 239 CB THR 18 38.968 35.526 56.714 1.00 0.00
> C
> ATOM 240 HB THR 18 37.976 35.503 57.166 1.00 0.00
> H
> ATOM 241 CG2 THR 18 39.228 36.953 56.254 1.00 0.00
> C
> ATOM 242 HG21 THR 18 40.203 37.024 55.767 1.00 0.00
> H
> ATOM 243 HG22 THR 18 38.446 37.270 55.564 1.00 0.00
> H
> ATOM 244 HG23 THR 18 39.219 37.614 57.121 1.00 0.00
> H
> ATOM 245 OG1 THR 18 38.971 34.694 55.570 1.00 0.00
> O
> ATOM 246 HG1 THR 18 38.291 35.007 54.972 1.00 0.00
> H
> ATOM 247 C THR 18 39.519 33.774 58.420 1.00 0.00
> C
> ATOM 248 O THR 18 38.335 33.574 58.697 1.00 0.00
> O
> ATOM 249 N GLY 19 40.442 32.843 58.600 1.00 0.00
> N
> ATOM 250 H GLY 19 41.396 33.098 58.379 1.00 0.00
> H
> ATOM 251 CA GLY 19 40.251 31.536 59.185 1.00 0.00
> C
> ATOM 252 HA2 GLY 19 40.147 31.639 60.265 1.00 0.00
> H
> ATOM 253 HA3 GLY 19 39.352 31.079 58.781 1.00 0.00
> H
> ATOM 254 C GLY 19 41.468 30.670 58.863 1.00 0.00
> C
> ATOM 255 O GLY 19 42.408 31.095 58.193 1.00 0.00
> O
> ATOM 256 N PHE 20 41.465 29.410 59.279 1.00 0.00
> N
> ATOM 257 H PHE 20 40.675 29.062 59.797 1.00 0.00
> H
> ATOM 258 CA PHE 20 42.626 28.544 59.047 1.00 0.00
> C
> ATOM 259 HA PHE 20 43.512 29.037 59.449 1.00 0.00
> H
> ATOM 260 CB PHE 20 42.414 27.223 59.792 1.00 0.00
> C
> ATOM 261 HB2 PHE 20 41.449 26.794 59.507 1.00 0.00
> H
> ATOM 262 HB3 PHE 20 43.180 26.511 59.475 1.00 0.00
> H
> ATOM 263 CG PHE 20 42.492 27.365 61.296 1.00 0.00
> C
> ATOM 264 CD1 PHE 20 43.753 27.446 61.915 1.00 0.00
> C
> ATOM 265 HD1 PHE 20 44.652 27.412 61.313 1.00 0.00
> H
> ATOM 266 CE1 PHE 20 43.845 27.601 63.309 1.00 0.00
> C
> ATOM 267 HE1 PHE 20 44.812 27.691 63.782 1.00 0.00
> H
> ATOM 268 CZ PHE 20 42.675 27.686 64.084 1.00 0.00
> C
> ATOM 269 HZ PHE 20 42.746 27.835 65.153 1.00 0.00
> H
> ATOM 270 CE2 PHE 20 41.414 27.608 63.466 1.00 0.00
> C
> ATOM 271 HE2 PHE 20 40.516 27.689 64.062 1.00 0.00
> H
> ATOM 272 CD2 PHE 20 41.321 27.449 62.072 1.00 0.00
> C
> ATOM 273 HD2 PHE 20 40.351 27.403 61.599 1.00 0.00
> H
> ATOM 274 C PHE 20 42.918 28.255 57.566 1.00 0.00
> C
> ATOM 275 O PHE 20 44.075 28.038 57.204 1.00 0.00
> O
> ATOM 276 N ASP 21 41.891 28.246 56.715 1.00 0.00
> N
> ATOM 277 H ASP 21 40.967 28.415 57.094 1.00 0.00
> H
> ATOM 278 CA ASP 21 41.997 27.859 55.303 1.00 0.00
> C
> ATOM 279 HA ASP 21 43.048 27.737 55.040 1.00 0.00
> H
> ATOM 280 CB ASP 21 41.309 26.496 55.101 1.00 0.00
> C
> ATOM 281 HB2 ASP 21 40.252 26.599 55.352 1.00 0.00
> H
> ATOM 282 HB3 ASP 21 41.375 26.215 54.049 1.00 0.00
> H
> ATOM 283 CG ASP 21 41.933 25.371 55.938 1.00 0.00
> C
> ATOM 284 OD1 ASP 21 43.157 25.119 55.806 1.00 0.00
> O
> ATOM 285 OD2 ASP 21 41.186 24.696 56.691 1.00 0.00
> O
> ATOM 286 C ASP 21 41.448 28.927 54.334 1.00 0.00
> C
> ATOM 287 O ASP 21 41.275 28.655 53.149 1.00 0.00
> O
> ATOM 288 N GLN 22 41.157 30.141 54.811 1.00 0.00
> N
> ATOM 289 H GLN 22 41.413 30.364 55.765 1.00 0.00
> H
> ATOM 290 CA GLN 22 40.518 31.193 54.010 1.00 0.00
> C
> ATOM 291 HA GLN 22 40.500 30.896 52.962 1.00 0.00
> H
> ATOM 292 CB GLN 22 39.067 31.431 54.468 1.00 0.00
> C
> ATOM 293 HB2 GLN 22 39.086 31.872 55.467 1.00 0.00
> H
> ATOM 294 HB3 GLN 22 38.603 32.154 53.795 1.00 0.00
> H
> ATOM 295 CG GLN 22 38.185 30.174 54.520 1.00 0.00
> C
> ATOM 296 HG2 GLN 22 38.598 29.474 55.244 1.00 0.00
> H
> ATOM 297 HG3 GLN 22 37.194 30.464 54.868 1.00 0.00
> H
> ATOM 298 CD GLN 22 38.018 29.454 53.185 1.00 0.00
> C
> ATOM 299 OE1 GLN 22 38.381 29.919 52.120 1.00 0.00
> O
> ATOM 300 NE2 GLN 22 37.384 28.301 53.179 1.00 0.00
> N
> ATOM 301 HE21 GLN 22 37.433 27.785 52.318 1.00 0.00
> H
> ATOM 302 HE22 GLN 22 37.176 27.835 54.058 1.00 0.00
> H
> ATOM 303 C GLN 22 41.296 32.511 54.074 1.00 0.00
> C
> ATOM 304 O GLN 22 41.925 32.836 55.081 1.00 0.00
> O
> ATOM 305 N TYR 23 41.226 33.302 53.007 1.00 0.00
> N
> ATOM 306 H TYR 23 40.657 33.023 52.221 1.00 0.00
> H
> ATOM 307 CA TYR 23 41.818 34.635 52.962 1.00 0.00
> C
> ATOM 308 HA TYR 23 42.099 34.934 53.971 1.00 0.00
> H
> ATOM 309 CB TYR 23 43.097 34.631 52.105 1.00 0.00
> C
> ATOM 310 HB2 TYR 23 43.618 35.576 52.267 1.00 0.00
> H
> ATOM 311 HB3 TYR 23 43.772 33.850 52.462 1.00 0.00
> H
> ATOM 312 CG TYR 23 42.864 34.458 50.612 1.00 0.00
> C
> ATOM 313 CD1 TYR 23 42.619 35.582 49.796 1.00 0.00
> C
> ATOM 314 HD1 TYR 23 42.636 36.575 50.221 1.00 0.00
> H
> ATOM 315 CE1 TYR 23 42.323 35.417 48.428 1.00 0.00
> C
> ATOM 316 HE1 TYR 23 42.103 36.273 47.807 1.00 0.00
> H
> ATOM 317 CZ TYR 23 42.291 34.122 47.869 1.00 0.00
> C
> ATOM 318 OH TYR 23 41.997 33.951 46.553 1.00 0.00
> O
> ATOM 319 HH TYR 23 42.026 34.803 46.074 1.00 0.00
> H
> ATOM 320 CE2 TYR 23 42.574 33.000 48.676 1.00 0.00
> C
> ATOM 321 HE2 TYR 23 42.558 32.015 48.236 1.00 0.00
> H
> ATOM 322 CD2 TYR 23 42.857 33.169 50.045 1.00 0.00
> C
> ATOM 323 HD2 TYR 23 43.060 32.307 50.666 1.00 0.00
> H
> ATOM 324 C TYR 23 40.817 35.681 52.463 1.00 0.00
> C
> ATOM 325 O TYR 23 39.796 35.383 51.844 1.00 0.00
> O
> ATOM 326 N LYS 24 41.158 36.944 52.693 1.00 0.00
> N
> ATOM 327 H LYS 24 41.979 37.095 53.275 1.00 0.00
> H
> ATOM 328 CA LYS 24 40.516 38.127 52.129 1.00 0.00
> C
> ATOM 329 HA LYS 24 39.830 37.832 51.333 1.00 0.00
> H
> ATOM 330 CB LYS 24 39.739 38.813 53.263 1.00 0.00
> C
> ATOM 331 HB2 LYS 24 38.883 38.186 53.517 1.00 0.00
> H
> ATOM 332 HB3 LYS 24 40.387 38.862 54.139 1.00 0.00
> H
> ATOM 333 CG LYS 24 39.245 40.239 52.983 1.00 0.00
> C
> ATOM 334 HG2 LYS 24 38.955 40.678 53.939 1.00 0.00
> H
> ATOM 335 HG3 LYS 24 40.050 40.847 52.572 1.00 0.00
> H
> ATOM 336 CD LYS 24 38.033 40.268 52.047 1.00 0.00
> C
> ATOM 337 HD2 LYS 24 38.323 39.947 51.045 1.00 0.00
> H
> ATOM 338 HD3 LYS 24 37.275 39.585 52.436 1.00 0.00
> H
> ATOM 339 CE LYS 24 37.470 41.693 51.995 1.00 0.00
> C
> ATOM 340 HE2 LYS 24 37.585 42.152 52.982 1.00 0.00
> H
> ATOM 341 HE3 LYS 24 38.061 42.281 51.284 1.00 0.00
> H
> ATOM 342 NZ LYS 24 36.036 41.695 51.619 1.00 0.00
> N
> ATOM 343 HZ1 LYS 24 35.472 41.193 52.290 1.00 0.00
> H
> ATOM 344 HZ2 LYS 24 35.661 42.641 51.542 1.00 0.00
> H
> ATOM 345 HZ3 LYS 24 35.865 41.237 50.731 1.00 0.00
> H
> ATOM 346 C LYS 24 41.606 39.018 51.542 1.00 0.00
> C
> ATOM 347 O LYS 24 42.632 39.245 52.178 1.00 0.00
> O
> ATOM 348 N CYX 25 41.377 39.555 50.351 1.00 0.00
> N
> ATOM 349 H CYX 25 40.547 39.303 49.839 1.00 0.00
> H
> ATOM 350 CA CYX 25 42.193 40.650 49.844 1.00 0.00
> C
> ATOM 351 HA CYX 25 43.178 40.615 50.306 1.00 0.00
> H
> ATOM 352 CB CYX 25 42.397 40.499 48.336 1.00 0.00
> C
> ATOM 353 HB2 CYX 25 41.425 40.540 47.841 1.00 0.00
> H
> ATOM 354 HB3 CYX 25 42.995 41.337 47.981 1.00 0.00
> H
> ATOM 355 SG CYX 25 43.228 38.966 47.860 1.00 0.00
> S
> ATOM 356 C CYX 25 41.559 42.006 50.178 1.00 0.00
> C
> ATOM 357 O CYX 25 40.357 42.210 50.003 1.00 0.00
> O
> ATOM 358 N ASP 26 42.369 42.955 50.627 1.00 0.00
> N
> ATOM 359 H ASP 26 43.330 42.705 50.849 1.00 0.00
> H
> ATOM 360 CA ASP 26 41.975 44.356 50.753 1.00 0.00
> C
> ATOM 361 HA ASP 26 40.889 44.431 50.831 1.00 0.00
> H
> ATOM 362 CB ASP 26 42.554 44.911 52.054 1.00 0.00
> C
> ATOM 363 HB2 ASP 26 42.245 44.247 52.861 1.00 0.00
> H
> ATOM 364 HB3 ASP 26 43.643 44.908 52.000 1.00 0.00
> H
> ATOM 365 CG ASP 26 42.070 46.324 52.375 1.00 0.00
> C
> ATOM 366 OD1 ASP 26 41.589 47.031 51.456 1.00 0.00
> O
> ATOM 367 OD2 ASP 26 42.182 46.698 53.559 1.00 0.00
> O
> ATOM 368 C ASP 26 42.426 45.130 49.508 1.00 0.00
> C
> ATOM 369 O ASP 26 43.616 45.365 49.291 1.00 0.00
> O
> ATOM 370 N CYX 27 41.470 45.498 48.658 1.00 0.00
> N
> ATOM 371 H CYX 27 40.517 45.253 48.877 1.00 0.00
> H
> ATOM 372 CA CYX 27 41.742 46.216 47.414 1.00 0.00
> C
> ATOM 373 HA CYX 27 42.756 45.975 47.097 1.00 0.00
> H
> ATOM 374 CB CYX 27 40.800 45.712 46.310 1.00 0.00
> C
> ATOM 375 HB2 CYX 27 39.797 46.094 46.501 1.00 0.00
> H
> ATOM 376 HB3 CYX 27 41.136 46.133 45.364 1.00 0.00
> H
> ATOM 377 SG CYX 27 40.688 43.911 46.116 1.00 0.00
> S
> ATOM 378 C CYX 27 41.694 47.752 47.572 1.00 0.00
> C
> ATOM 379 O CYX 27 41.644 48.483 46.583 1.00 0.00
> O
> ATOM 380 N THR 28 41.694 48.292 48.794 1.00 0.00
> N
> ATOM 381 H THR 28 41.694 47.681 49.611 1.00 0.00
> H
> ATOM 382 CA THR 28 41.580 49.742 49.011 1.00 0.00
> C
> ATOM 383 HA THR 28 40.591 50.053 48.675 1.00 0.00
> H
> ATOM 384 CB THR 28 41.691 50.085 50.507 1.00 0.00
> C
> ATOM 385 HB THR 28 42.651 49.737 50.890 1.00 0.00
> H
> ATOM 386 CG2 THR 28 41.558 51.585 50.752 1.00 0.00
> C
> ATOM 387 HG21 THR 28 40.599 51.941 50.370 1.00 0.00
> H
> ATOM 388 HG22 THR 28 41.604 51.786 51.824 1.00 0.00
> H
> ATOM 389 HG23 THR 28 42.366 52.125 50.263 1.00 0.00
> H
> ATOM 390 OG1 THR 28 40.654 49.516 51.260 1.00 0.00
> O
> ATOM 391 HG1 THR 28 40.940 48.610 51.515 1.00 0.00
> H
> ATOM 392 C THR 28 42.636 50.542 48.231 1.00 0.00
> C
> ATOM 393 O THR 28 43.841 50.369 48.431 1.00 0.00
> O
> ATOM 394 N ARG 29 42.180 51.481 47.386 1.00 0.00
> N
> ATOM 395 H ARG 29 41.178 51.520 47.255 1.00 0.00
> H
> ATOM 396 CA ARG 29 43.016 52.378 46.555 1.00 0.00
> C
> ATOM 397 HA ARG 29 42.341 52.945 45.912 1.00 0.00
> H
> ATOM 398 CB ARG 29 43.774 53.402 47.431 1.00 0.00
> C
> ATOM 399 HB2 ARG 29 44.332 52.877 48.206 1.00 0.00
> H
> ATOM 400 HB3 ARG 29 44.494 53.946 46.818 1.00 0.00
> H
> ATOM 401 CG ARG 29 42.844 54.444 48.066 1.00 0.00
> C
> ATOM 402 HG2 ARG 29 42.398 55.037 47.266 1.00 0.00
> H
> ATOM 403 HG3 ARG 29 42.043 53.948 48.612 1.00 0.00
> H
> ATOM 404 CD ARG 29 43.612 55.387 49.008 1.00 0.00
> C
> ATOM 405 HD2 ARG 29 44.500 55.758 48.490 1.00 0.00
> H
> ATOM 406 HD3 ARG 29 42.984 56.248 49.238 1.00 0.00
> H
> ATOM 407 NE ARG 29 44.018 54.725 50.265 1.00 0.00
> N
> ATOM 408 HE ARG 29 44.966 54.391 50.330 1.00 0.00
> H
> ATOM 409 CZ ARG 29 43.255 54.497 51.320 1.00 0.00
> C
> ATOM 410 NH1 ARG 29 41.994 54.830 51.370 1.00 0.00
> N
> ATOM 411 HH11 ARG 29 41.562 55.282 50.586 1.00 0.00
> H
> ATOM 412 HH12 ARG 29 41.443 54.619 52.187 1.00 0.00
> H
> ATOM 413 NH2 ARG 29 43.767 53.912 52.355 1.00 0.00
> N
> ATOM 414 HH21 ARG 29 44.755 53.689 52.395 1.00 0.00
> H
> ATOM 415 HH22 ARG 29 43.202 53.693 53.173 1.00 0.00
> H
> ATOM 416 C ARG 29 43.942 51.671 45.547 1.00 0.00
> C
> ATOM 417 O ARG 29 44.854 52.296 45.017 1.00 0.00
> O
> ATOM 418 N THR 30 43.723 50.402 45.215 1.00 0.00
> N
> ATOM 419 H THR 30 42.980 49.872 45.660 1.00 0.00
> H
> ATOM 420 CA THR 30 44.524 49.752 44.159 1.00 0.00
> C
> ATOM 421 HA THR 30 45.568 50.048 44.259 1.00 0.00
> H
> ATOM 422 CB THR 30 44.469 48.224 44.279 1.00 0.00
> C
> ATOM 423 HB THR 30 45.121 47.788 43.526 1.00 0.00
> H
> ATOM 424 CG2 THR 30 44.908 47.731 45.658 1.00 0.00
> C
> ATOM 425 HG21 THR 30 44.277 48.139 46.447 1.00 0.00
> H
> ATOM 426 HG22 THR 30 44.863 46.642 45.702 1.00 0.00
> H
> ATOM 427 HG23 THR 30 45.936 48.044 45.848 1.00 0.00
> H
> ATOM 428 OG1 THR 30 43.161 47.776 44.032 1.00 0.00
> O
> ATOM 429 HG1 THR 30 43.118 46.845 44.262 1.00 0.00
> H
> ATOM 430 C THR 30 44.080 50.143 42.744 1.00 0.00
> C
> ATOM 431 O THR 30 44.839 49.982 41.794 1.00 0.00
> O
> ATOM 432 N GLY 31 42.850 50.639 42.573 1.00 0.00
> N
> ATOM 433 H GLY 31 42.258 50.733 43.383 1.00 0.00
> H
> ATOM 434 CA GLY 31 42.234 50.801 41.251 1.00 0.00
> C
> ATOM 435 HA2 GLY 31 41.420 51.521 41.331 1.00 0.00
> H
> ATOM 436 HA3 GLY 31 42.969 51.189 40.546 1.00 0.00
> H
> ATOM 437 C GLY 31 41.652 49.497 40.679 1.00 0.00
> C
> ATOM 438 O GLY 31 41.224 49.459 39.523 1.00 0.00
> O
> ATOM 439 N PHE 32 41.630 48.425 41.470 1.00 0.00
> N
> ATOM 440 H PHE 32 41.994 48.510 42.413 1.00 0.00
> H
> ATOM 441 CA PHE 32 41.053 47.133 41.119 1.00 0.00
> C
> ATOM 442 HA PHE 32 40.485 47.218 40.194 1.00 0.00
> H
> ATOM 443 CB PHE 32 42.165 46.094 40.920 1.00 0.00
> C
> ATOM 444 HB2 PHE 32 42.762 46.025 41.833 1.00 0.00
> H
> ATOM 445 HB3 PHE 32 41.693 45.121 40.781 1.00 0.00
> H
> ATOM 446 CG PHE 32 43.095 46.333 39.750 1.00 0.00
> C
> ATOM 447 CD1 PHE 32 42.912 45.624 38.550 1.00 0.00
> C
> ATOM 448 HD1 PHE 32 42.097 44.924 38.455 1.00 0.00
> H
> ATOM 449 CE1 PHE 32 43.801 45.808 37.478 1.00 0.00
> C
> ATOM 450 HE1 PHE 32 43.659 45.252 36.561 1.00 0.00
> H
> ATOM 451 CZ PHE 32 44.878 46.701 37.610 1.00 0.00
> C
> ATOM 452 HZ PHE 32 45.582 46.826 36.805 1.00 0.00
> H
> ATOM 453 CE2 PHE 32 45.059 47.417 38.804 1.00 0.00
> C
> ATOM 454 HE2 PHE 32 45.885 48.107 38.906 1.00 0.00
> H
> ATOM 455 CD2 PHE 32 44.173 47.225 39.876 1.00 0.00
> C
> ATOM 456 HD2 PHE 32 44.329 47.753 40.803 1.00 0.00
> H
> ATOM 457 C PHE 32 40.097 46.650 42.217 1.00 0.00
> C
> ATOM 458 O PHE 32 40.147 47.092 43.360 1.00 0.00
> O
> ATOM 459 N TYR 33 39.251 45.681 41.896 1.00 0.00
> N
> ATOM 460 H TYR 33 39.222 45.365 40.931 1.00 0.00
> H
> ATOM 461 CA TYR 33 38.365 45.030 42.857 1.00 0.00
> C
> ATOM 462 HA TYR 33 38.836 45.040 43.841 1.00 0.00
> H
> ATOM 463 CB TYR 33 37.051 45.830 42.955 1.00 0.00
> C
> ATOM 464 HB2 TYR 33 36.443 45.421 43.765 1.00 0.00
> H
> ATOM 465 HB3 TYR 33 37.286 46.856 43.250 1.00 0.00
> H
> ATOM 466 CG TYR 33 36.225 45.864 41.682 1.00 0.00
> C
> ATOM 467 CD1 TYR 33 35.178 44.943 41.480 1.00 0.00
> C
> ATOM 468 HD1 TYR 33 34.938 44.212 42.239 1.00 0.00
> H
> ATOM 469 CE1 TYR 33 34.432 44.969 40.286 1.00 0.00
> C
> ATOM 470 HE1 TYR 33 33.630 44.261 40.134 1.00 0.00
> H
> ATOM 471 CZ TYR 33 34.731 45.924 39.290 1.00 0.00
> C
> ATOM 472 OH TYR 33 34.013 45.959 38.139 1.00 0.00
> O
> ATOM 473 HH TYR 33 33.303 45.314 38.138 1.00 0.00
> H
> ATOM 474 CE2 TYR 33 35.773 46.850 39.497 1.00 0.00
> C
> ATOM 475 HE2 TYR 33 36.004 47.567 38.724 1.00 0.00
> H
> ATOM 476 CD2 TYR 33 36.515 46.821 40.692 1.00 0.00
> C
> ATOM 477 HD2 TYR 33 37.321 47.525 40.845 1.00 0.00
> H
> ATOM 478 C TYR 33 38.150 43.551 42.485 1.00 0.00
> C
> ATOM 479 O TYR 33 38.873 42.975 41.668 1.00 0.00
> O
> ATOM 480 N GLY 34 37.175 42.906 43.122 1.00 0.00
> N
> ATOM 481 H GLY 34 36.660 43.402 43.832 1.00 0.00
> H
> ATOM 482 CA GLY 34 36.974 41.465 43.009 1.00 0.00
> C
> ATOM 483 HA2 GLY 34 35.931 41.234 43.226 1.00 0.00
> H
> ATOM 484 HA3 GLY 34 37.193 41.133 41.994 1.00 0.00
> H
> ATOM 485 C GLY 34 37.862 40.690 43.984 1.00 0.00
> C
> ATOM 486 O GLY 34 38.718 41.264 44.652 1.00 0.00
> O
> ATOM 487 N GLU 35 37.666 39.376 44.075 1.00 0.00
> N
> ATOM 488 H GLU 35 36.959 38.951 43.494 1.00 0.00
> H
> ATOM 489 CA GLU 35 38.254 38.548 45.142 1.00 0.00
> C
> ATOM 490 HA GLU 35 37.812 38.838 46.097 1.00 0.00
> H
> ATOM 491 CB GLU 35 37.881 37.083 44.863 1.00 0.00
> C
> ATOM 492 HB2 GLU 35 36.796 37.008 44.766 1.00 0.00
> H
> ATOM 493 HB3 GLU 35 38.333 36.786 43.915 1.00 0.00
> H
> ATOM 494 CG GLU 35 38.345 36.126 45.973 1.00 0.00
> C
> ATOM 495 HG2 GLU 35 39.428 36.190 46.076 1.00 0.00
> H
> ATOM 496 HG3 GLU 35 37.890 36.448 46.912 1.00 0.00
> H
> ATOM 497 CD GLU 35 37.968 34.664 45.700 1.00 0.00
> C
> ATOM 498 OE1 GLU 35 37.746 34.297 44.527 1.00 0.00
> O
> ATOM 499 OE2 GLU 35 37.905 33.867 46.669 1.00 0.00
> O
> ATOM 500 C GLU 35 39.778 38.692 45.297 1.00 0.00
> C
> ATOM 501 O GLU 35 40.281 38.764 46.412 1.00 0.00
> O
> ATOM 502 N ASN 36 40.508 38.787 44.184 1.00 0.00
> N
> ATOM 503 H ASN 36 40.021 38.758 43.303 1.00 0.00
> H
> ATOM 504 CA ASN 36 41.970 38.888 44.177 1.00 0.00
> C
> ATOM 505 HA ASN 36 42.343 38.731 45.190 1.00 0.00
> H
> ATOM 506 CB ASN 36 42.536 37.763 43.295 1.00 0.00
> C
> ATOM 507 HB2 ASN 36 42.166 37.882 42.278 1.00 0.00
> H
> ATOM 508 HB3 ASN 36 43.622 37.831 43.270 1.00 0.00
> H
> ATOM 509 CG ASN 36 42.179 36.385 43.814 1.00 0.00
> C
> ATOM 510 OD1 ASN 36 42.186 36.116 45.003 1.00 0.00
> O
> ATOM 511 ND2 ASN 36 41.829 35.468 42.943 1.00 0.00
> N
> ATOM 512 HD21 ASN 36 41.590 34.563 43.313 1.00 0.00
> H
> ATOM 513 HD22 ASN 36 41.842 35.661 41.961 1.00 0.00
> H
> ATOM 514 C ASN 36 42.484 40.277 43.752 1.00 0.00
> C
> ATOM 515 O ASN 36 43.653 40.424 43.397 1.00 0.00
> O
> ATOM 516 N CYX 37 41.625 41.299 43.721 1.00 0.00
> N
> ATOM 517 H CYX 37 40.693 41.159 44.099 1.00 0.00
> H
> ATOM 518 CA CYX 37 41.948 42.616 43.161 1.00 0.00
> C
> ATOM 519 HA CYX 37 41.015 43.179 43.148 1.00 0.00
> H
> ATOM 520 CB CYX 37 42.916 43.393 44.071 1.00 0.00
> C
> ATOM 521 HB2 CYX 37 43.925 43.019 43.889 1.00 0.00
> H
> ATOM 522 HB3 CYX 37 42.900 44.441 43.773 1.00 0.00
> H
> ATOM 523 SG CYX 37 42.609 43.291 45.855 1.00 0.00
> S
> ATOM 524 C CYX 37 42.421 42.554 41.692 1.00 0.00
> C
> ATOM 525 O CYX 37 43.372 43.231 41.300 1.00 0.00
> O
> ATOM 526 N THR 38 41.794 41.718 40.862 1.00 0.00
> N
> ATOM 527 H THR 38 41.034 41.157 41.217 1.00 0.00
> H
> ATOM 528 CA THR 38 42.157 41.559 39.442 1.00 0.00
> C
> ATOM 529 HA THR 38 43.104 42.059 39.248 1.00 0.00
> H
> ATOM 530 CB THR 38 42.357 40.083 39.072 1.00 0.00
> C
> ATOM 531 HB THR 38 42.503 40.002 37.993 1.00 0.00
> H
> ATOM 532 CG2 THR 38 43.587 39.513 39.764 1.00 0.00
> C
> ATOM 533 HG21 THR 38 43.467 39.551 40.848 1.00 0.00
> H
> ATOM 534 HG22 THR 38 43.753 38.478 39.460 1.00 0.00
> H
> ATOM 535 HG23 THR 38 44.461 40.104 39.488 1.00 0.00
> H
> ATOM 536 OG1 THR 38 41.253 39.294 39.451 1.00 0.00
> O
> ATOM 537 HG1 THR 38 41.352 38.448 39.003 1.00 0.00
> H
> ATOM 538 C THR 38 41.167 42.201 38.474 1.00 0.00
> C
> ATOM 539 O THR 38 41.544 42.463 37.337 1.00 0.00
> O
> ATOM 540 N THR 39 39.941 42.535 38.880 1.00 0.00
> N
> ATOM 541 H THR 39 39.646 42.342 39.829 1.00 0.00
> H
> ATOM 542 CA THR 39 39.012 43.250 37.994 1.00 0.00
> C
> ATOM 543 HA THR 39 39.111 42.847 36.989 1.00 0.00
> H
> ATOM 544 CB THR 39 37.551 43.038 38.418 1.00 0.00
> C
> ATOM 545 HB THR 39 37.354 43.545 39.363 1.00 0.00
> H
> ATOM 546 CG2 THR 39 36.597 43.561 37.346 1.00 0.00
> C
> ATOM 547 HG21 THR 39 36.791 43.062 36.393 1.00 0.00
> H
> ATOM 548 HG22 THR 39 35.560 43.377 37.634 1.00 0.00
> H
> ATOM 549 HG23 THR 39 36.727 44.636 37.209 1.00 0.00
> H
> ATOM 550 OG1 THR 39 37.282 41.662 38.567 1.00 0.00
> O
> ATOM 551 HG1 THR 39 36.352 41.567 38.783 1.00 0.00
> H
> ATOM 552 C THR 39 39.340 44.748 38.008 1.00 0.00
> C
> ATOM 553 O THR 39 39.256 45.380 39.061 1.00 0.00
> O
> ATOM 554 N PRO 40 39.749 45.360 36.890 1.00 0.00
> N
> ATOM 555 CD PRO 40 39.942 44.757 35.584 1.00 0.00
> C
> ATOM 556 HD2 PRO 40 39.019 44.297 35.227 1.00 0.00
> H
> ATOM 557 HD3 PRO 40 40.739 44.017 35.626 1.00 0.00
> H
> ATOM 558 CG PRO 40 40.356 45.899 34.658 1.00 0.00
> C
> ATOM 559 HG2 PRO 40 39.478 46.289 34.149 1.00 0.00
> H
> ATOM 560 HG3 PRO 40 41.098 45.577 33.924 1.00 0.00
> H
> ATOM 561 CB PRO 40 40.896 46.984 35.587 1.00 0.00
> C
> ATOM 562 HB2 PRO 40 40.748 47.982 35.167 1.00 0.00
> H
> ATOM 563 HB3 PRO 40 41.959 46.823 35.764 1.00 0.00
> H
> ATOM 564 CA PRO 40 40.105 46.772 36.882 1.00 0.00
> C
> ATOM 565 HA PRO 40 40.745 47.010 37.732 1.00 0.00
> H
> ATOM 566 C PRO 40 38.869 47.677 36.930 1.00 0.00
> C
> ATOM 567 O PRO 40 37.863 47.433 36.265 1.00 0.00
> O
> ATOM 568 N GLU 41 38.964 48.796 37.641 1.00 0.00
> N
> ATOM 569 H GLU 41 39.798 48.970 38.192 1.00 0.00
> H
> ATOM 570 CA GLU 41 37.996 49.882 37.473 1.00 0.00
> C
> ATOM 571 HA GLU 41 36.987 49.482 37.586 1.00 0.00
> H
> ATOM 572 CB GLU 41 38.223 50.962 38.540 1.00 0.00
> C
> ATOM 573 HB2 GLU 41 39.281 51.222 38.546 1.00 0.00
> H
> ATOM 574 HB3 GLU 41 37.649 51.854 38.285 1.00 0.00
> H
> ATOM 575 CG GLU 41 37.788 50.486 39.931 1.00 0.00
> C
> ATOM 576 HG2 GLU 41 36.696 50.437 39.947 1.00 0.00
> H
> ATOM 577 HG3 GLU 41 38.170 49.479 40.096 1.00 0.00
> H
> ATOM 578 CD GLU 41 38.274 51.392 41.073 1.00 0.00
> C
> ATOM 579 OE1 GLU 41 38.997 52.383 40.823 1.00 0.00
> O
> ATOM 580 OE2 GLU 41 37.886 51.109 42.227 1.00 0.00
> O
> ATOM 581 C GLU 41 38.101 50.508 36.071 1.00 0.00
> C
> ATOM 582 O GLU 41 39.131 50.418 35.401 1.00 0.00
> O
> ATOM 583 N PHE 42 37.054 51.197 35.608 1.00 0.00
> N
> ATOM 584 H PHE 42 36.217 51.261 36.169 1.00 0.00
> H
> ATOM 585 CA PHE 42 37.050 51.761 34.254 1.00 0.00
> C
> ATOM 586 HA PHE 42 37.146 50.940 33.542 1.00 0.00
> H
> ATOM 587 CB PHE 42 35.709 52.462 33.995 1.00 0.00
> C
> ATOM 588 HB2 PHE 42 34.896 51.742 34.113 1.00 0.00
> H
> ATOM 589 HB3 PHE 42 35.556 53.241 34.746 1.00 0.00
> H
> ATOM 590 CG PHE 42 35.618 53.075 32.611 1.00 0.00
> C
> ATOM 591 CD1 PHE 42 35.513 52.238 31.484 1.00 0.00
> C
> ATOM 592 HD1 PHE 42 35.467 51.166 31.607 1.00 0.00
> H
> ATOM 593 CE1 PHE 42 35.463 52.795 30.194 1.00 0.00
> C
> ATOM 594 HE1 PHE 42 35.384 52.154 29.326 1.00 0.00
> H
> ATOM 595 CZ PHE 42 35.516 54.189 30.027 1.00 0.00
> C
> ATOM 596 HZ PHE 42 35.472 54.615 29.034 1.00 0.00
> H
> ATOM 597 CE2 PHE 42 35.623 55.028 31.151 1.00 0.00
> C
> ATOM 598 HE2 PHE 42 35.661 56.101 31.021 1.00 0.00
> H
> ATOM 599 CD2 PHE 42 35.676 54.472 32.442 1.00 0.00
> C
> ATOM 600 HD2 PHE 42 35.758 55.123 33.301 1.00 0.00
> H
> ATOM 601 C PHE 42 38.232 52.712 33.994 1.00 0.00
> C
> ATOM 602 O PHE 42 38.981 52.530 33.036 1.00 0.00
> O
> ATOM 603 N LEU 43 38.481 53.672 34.888 1.00 0.00
> N
> ATOM 604 H LEU 43 37.865 53.769 35.680 1.00 0.00
> H
> ATOM 605 CA LEU 43 39.628 54.576 34.762 1.00 0.00
> C
> ATOM 606 HA LEU 43 39.555 55.090 33.801 1.00 0.00
> H
> ATOM 607 CB LEU 43 39.551 55.615 35.895 1.00 0.00
> C
> ATOM 608 HB2 LEU 43 38.629 56.188 35.785 1.00 0.00
> H
> ATOM 609 HB3 LEU 43 39.505 55.082 36.846 1.00 0.00
> H
> ATOM 610 CG LEU 43 40.742 56.589 35.945 1.00 0.00
> C
> ATOM 611 HG LEU 43 41.676 56.032 35.972 1.00 0.00
> H
> ATOM 612 CD1 LEU 43 40.766 57.533 34.745 1.00 0.00
> C
> ATOM 613 HD11 LEU 43 39.837 58.104 34.689 1.00 0.00
> H
> ATOM 614 HD12 LEU 43 41.597 58.236 34.826 1.00 0.00
> H
> ATOM 615 HD13 LEU 43 40.889 56.967 33.819 1.00 0.00
> H
> ATOM 616 CD2 LEU 43 40.676 57.418 37.222 1.00 0.00
> C
> ATOM 617 HD21 LEU 43 40.756 56.763 38.093 1.00 0.00
> H
> ATOM 618 HD22 LEU 43 41.487 58.147 37.254 1.00 0.00
> H
> ATOM 619 HD23 LEU 43 39.728 57.957 37.285 1.00 0.00
> H
> ATOM 620 C LEU 43 40.968 53.819 34.775 1.00 0.00
> C
> ATOM 621 O LEU 43 41.878 54.162 34.026 1.00 0.00
> O
> ATOM 622 N THR 44 41.105 52.770 35.583 1.00 0.00
> N
> ATOM 623 H THR 44 40.352 52.517 36.207 1.00 0.00
> H
> ATOM 624 CA THR 44 42.311 51.932 35.591 1.00 0.00
> C
> ATOM 625 HA THR 44 43.180 52.560 35.779 1.00 0.00
> H
> ATOM 626 CB THR 44 42.237 50.878 36.701 1.00 0.00
> C
> ATOM 627 HB THR 44 41.476 50.137 36.458 1.00 0.00
> H
> ATOM 628 CG2 THR 44 43.574 50.179 36.915 1.00 0.00
> C
> ATOM 629 HG21 THR 44 44.335 50.907 37.205 1.00 0.00
> H
> ATOM 630 HG22 THR 44 43.478 49.433 37.705 1.00 0.00
> H
> ATOM 631 HG23 THR 44 43.899 49.674 36.004 1.00 0.00
> H
> ATOM 632 OG1 THR 44 41.904 51.508 37.910 1.00 0.00
> O
> ATOM 633 HG1 THR 44 41.637 50.802 38.527 1.00 0.00
> H
> ATOM 634 C THR 44 42.507 51.219 34.256 1.00 0.00
> C
> ATOM 635 O THR 44 43.618 51.179 33.736 1.00 0.00
> O
> ATOM 636 N ARG 45 41.436 50.703 33.649 1.00 0.00
> N
> ATOM 637 H ARG 45 40.539 50.765 34.127 1.00 0.00
> H
> ATOM 638 CA ARG 45 41.493 50.054 32.332 1.00 0.00
> C
> ATOM 639 HA ARG 45 42.215 49.238 32.383 1.00 0.00
> H
> ATOM 640 CB ARG 45 40.098 49.489 32.003 1.00 0.00
> C
> ATOM 641 HB2 ARG 45 39.580 49.219 32.925 1.00 0.00
> H
> ATOM 642 HB3 ARG 45 39.508 50.253 31.493 1.00 0.00
> H
> ATOM 643 CG ARG 45 40.192 48.237 31.122 1.00 0.00
> C
> ATOM 644 HG2 ARG 45 40.810 48.466 30.253 1.00 0.00
> H
> ATOM 645 HG3 ARG 45 40.674 47.438 31.687 1.00 0.00
> H
> ATOM 646 CD ARG 45 38.811 47.765 30.638 1.00 0.00
> C
> ATOM 647 HD2 ARG 45 38.272 48.620 30.222 1.00 0.00
> H
> ATOM 648 HD3 ARG 45 38.949 47.049 29.825 1.00 0.00
> H
> ATOM 649 NE ARG 45 38.002 47.152 31.715 1.00 0.00
> N
> ATOM 650 HE ARG 45 37.380 47.758 32.222 1.00 0.00
> H
> ATOM 651 CZ ARG 45 37.940 45.867 32.035 1.00 0.00
> C
> ATOM 652 NH1 ARG 45 38.681 44.972 31.451 1.00 0.00
> N
> ATOM 653 HH11 ARG 45 39.273 45.227 30.688 1.00 0.00
> H
> ATOM 654 HH12 ARG 45 38.617 43.995 31.743 1.00 0.00
> H
> ATOM 655 NH2 ARG 45 37.145 45.467 32.982 1.00 0.00
> N
> ATOM 656 HH21 ARG 45 36.581 46.109 33.505 1.00 0.00
> H
> ATOM 657 HH22 ARG 45 36.962 44.471 33.115 1.00 0.00
> H
> ATOM 658 C ARG 45 41.993 51.019 31.248 1.00 0.00
> C
> ATOM 659 O ARG 45 42.869 50.664 30.466 1.00 0.00
> O
> ATOM 660 N ILE 46 41.515 52.263 31.249 1.00 0.00
> N
> ATOM 661 H ILE 46 40.775 52.489 31.905 1.00 0.00
> H
> ATOM 662 CA ILE 46 42.021 53.306 30.341 1.00 0.00
> C
> ATOM 663 HA ILE 46 42.035 52.911 29.325 1.00 0.00
> H
> ATOM 664 CB ILE 46 41.094 54.545 30.370 1.00 0.00
> C
> ATOM 665 HB ILE 46 41.123 54.970 31.375 1.00 0.00
> H
> ATOM 666 CG2 ILE 46 41.589 55.630 29.400 1.00 0.00
> C
> ATOM 667 HG21 ILE 46 41.638 55.243 28.380 1.00 0.00
> H
> ATOM 668 HG22 ILE 46 40.914 56.490 29.414 1.00 0.00
> H
> ATOM 669 HG23 ILE 46 42.583 55.983 29.680 1.00 0.00
> H
> ATOM 670 CG1 ILE 46 39.618 54.207 30.059 1.00 0.00
> C
> ATOM 671 HG12 ILE 46 39.206 53.635 30.883 1.00 0.00
> H
> ATOM 672 HG13 ILE 46 39.041 55.131 30.002 1.00 0.00
> H
> ATOM 673 CD1 ILE 46 39.389 53.401 28.776 1.00 0.00
> C
> ATOM 674 HD11 ILE 46 39.912 52.443 28.824 1.00 0.00
> H
> ATOM 675 HD12 ILE 46 38.322 53.197 28.659 1.00 0.00
> H
> ATOM 676 HD13 ILE 46 39.732 53.954 27.900 1.00 0.00
> H
> ATOM 677 C ILE 46 43.478 53.679 30.676 1.00 0.00
> C
> ATOM 678 O ILE 46 44.322 53.755 29.789 1.00 0.00
> O
> ATOM 679 N LYS 47 43.831 53.846 31.955 1.00 0.00
> N
> ATOM 680 H LYS 47 43.111 53.769 32.667 1.00 0.00
> H
> ATOM 681 CA LYS 47 45.215 54.147 32.366 1.00 0.00
> C
> ATOM 682 HA LYS 47 45.548 55.058 31.866 1.00 0.00
> H
> ATOM 683 CB LYS 47 45.275 54.350 33.889 1.00 0.00
> C
> ATOM 684 HB2 LYS 47 44.656 53.596 34.375 1.00 0.00
> H
> ATOM 685 HB3 LYS 47 46.304 54.206 34.224 1.00 0.00
> H
> ATOM 686 CG LYS 47 44.827 55.751 34.326 1.00 0.00
> C
> ATOM 687 HG2 LYS 47 45.524 56.489 33.926 1.00 0.00
> H
> ATOM 688 HG3 LYS 47 43.831 55.960 33.935 1.00 0.00
> H
> ATOM 689 CD LYS 47 44.807 55.835 35.859 1.00 0.00
> C
> ATOM 690 HD2 LYS 47 44.106 55.091 36.241 1.00 0.00
> H
> ATOM 691 HD3 LYS 47 45.804 55.611 36.244 1.00 0.00
> H
> ATOM 692 CE LYS 47 44.386 57.227 36.345 1.00 0.00
> C
> ATOM 693 HE2 LYS 47 45.153 57.947 36.045 1.00 0.00
> H
> ATOM 694 HE3 LYS 47 43.451 57.504 35.851 1.00 0.00
> H
> ATOM 695 NZ LYS 47 44.217 57.244 37.820 1.00 0.00
> N
> ATOM 696 HZ1 LYS 47 45.098 57.026 38.286 1.00 0.00
> H
> ATOM 697 HZ2 LYS 47 43.900 58.142 38.173 1.00 0.00
> H
> ATOM 698 HZ3 LYS 47 43.522 56.580 38.128 1.00 0.00
> H
> ATOM 699 C LYS 47 46.208 53.054 31.955 1.00 0.00
> C
> ATOM 700 O LYS 47 47.314 53.370 31.533 1.00 0.00
> O
> ATOM 701 N LEU 48 45.836 51.780 32.052 1.00 0.00
> N
> ATOM 702 H LEU 48 44.926 51.575 32.448 1.00 0.00
> H
> ATOM 703 CA LEU 48 46.678 50.670 31.597 1.00 0.00
> C
> ATOM 704 HA LEU 48 47.666 50.756 32.048 1.00 0.00
> H
> ATOM 705 CB LEU 48 46.029 49.336 32.002 1.00 0.00
> C
> ATOM 706 HB2 LEU 48 44.973 49.373 31.732 1.00 0.00
> H
> ATOM 707 HB3 LEU 48 46.487 48.533 31.422 1.00 0.00
> H
> ATOM 708 CG LEU 48 46.152 48.982 33.490 1.00 0.00
> C
> ATOM 709 HG LEU 48 45.809 49.813 34.104 1.00 0.00
> H
> ATOM 710 CD1 LEU 48 45.274 47.763 33.765 1.00 0.00
> C
> ATOM 711 HD11 LEU 48 45.584 46.916 33.147 1.00 0.00
> H
> ATOM 712 HD12 LEU 48 45.348 47.479 34.809 1.00 0.00
> H
> ATOM 713 HD13 LEU 48 44.230 47.996 33.550 1.00 0.00
> H
> ATOM 714 CD2 LEU 48 47.594 48.651 33.882 1.00 0.00
> C
> ATOM 715 HD21 LEU 48 48.235 49.522 33.748 1.00 0.00
> H
> ATOM 716 HD22 LEU 48 47.639 48.354 34.932 1.00 0.00
> H
> ATOM 717 HD23 LEU 48 47.980 47.832 33.271 1.00 0.00
> H
> ATOM 718 C LEU 48 46.889 50.688 30.077 1.00 0.00
> C
> ATOM 719 O LEU 48 48.009 50.504 29.617 1.00 0.00
> O
> ATOM 720 N LEU 49 45.843 50.949 29.290 1.00 0.00
> N
> ATOM 721 H LEU 49 44.933 51.094 29.711 1.00 0.00
> H
> ATOM 722 CA LEU 49 45.969 51.037 27.830 1.00 0.00
> C
> ATOM 723 HA LEU 49 46.443 50.130 27.458 1.00 0.00
> H
> ATOM 724 CB LEU 49 44.563 51.184 27.219 1.00 0.00
> C
> ATOM 725 HB2 LEU 49 44.030 51.966 27.763 1.00 0.00
> H
> ATOM 726 HB3 LEU 49 44.658 51.515 26.183 1.00 0.00
> H
> ATOM 727 CG LEU 49 43.726 49.894 27.242 1.00 0.00
> C
> ATOM 728 HG LEU 49 43.744 49.460 28.240 1.00 0.00
> H
> ATOM 729 CD1 LEU 49 42.276 50.212 26.872 1.00 0.00
> C
> ATOM 730 HD11 LEU 49 42.224 50.670 25.881 1.00 0.00
> H
> ATOM 731 HD12 LEU 49 41.676 49.300 26.866 1.00 0.00
> H
> ATOM 732 HD13 LEU 49 41.847 50.901 27.601 1.00 0.00
> H
> ATOM 733 CD2 LEU 49 44.263 48.862 26.250 1.00 0.00
> C
> ATOM 734 HD21 LEU 49 45.273 48.555 26.526 1.00 0.00
> H
> ATOM 735 HD22 LEU 49 43.627 47.975 26.249 1.00 0.00
> H
> ATOM 736 HD23 LEU 49 44.287 49.277 25.240 1.00 0.00
> H
> ATOM 737 C LEU 49 46.856 52.209 27.372 1.00 0.00
> C
> ATOM 738 O LEU 49 47.495 52.128 26.329 1.00 0.00
> O
> ATOM 739 N LEU 50 46.906 53.298 28.139 1.00 0.00
> N
> ATOM 740 H LEU 50 46.321 53.321 28.965 1.00 0.00
> H
> ATOM 741 CA LEU 50 47.702 54.486 27.813 1.00 0.00
> C
> ATOM 742 HA LEU 50 47.800 54.577 26.729 1.00 0.00
> H
> ATOM 743 CB LEU 50 46.967 55.724 28.362 1.00 0.00
> C
> ATOM 744 HB2 LEU 50 46.431 55.455 29.273 1.00 0.00
> H
> ATOM 745 HB3 LEU 50 47.708 56.477 28.634 1.00 0.00
> H
> ATOM 746 CG LEU 50 46.002 56.389 27.366 1.00 0.00
> C
> ATOM 747 HG LEU 50 46.575 56.747 26.511 1.00 0.00
> H
> ATOM 748 CD1 LEU 50 44.898 55.467 26.853 1.00 0.00
> C
> ATOM 749 HD11 LEU 50 44.299 55.086 27.678 1.00 0.00
> H
> ATOM 750 HD12 LEU 50 44.242 56.009 26.169 1.00 0.00
> H
> ATOM 751 HD13 LEU 50 45.330 54.625 26.310 1.00 0.00
> H
> ATOM 752 CD2 LEU 50 45.351 57.589 28.054 1.00 0.00
> C
> ATOM 753 HD21 LEU 50 46.117 58.307 28.355 1.00 0.00
> H
> ATOM 754 HD22 LEU 50 44.662 58.090 27.371 1.00 0.00
> H
> ATOM 755 HD23 LEU 50 44.800 57.268 28.940 1.00 0.00
> H
> ATOM 756 C LEU 50 49.138 54.434 28.372 1.00 0.00
> C
> ATOM 757 O LEU 50 49.966 55.273 28.023 1.00 0.00
> O
> ATOM 758 N LYS 51 49.461 53.512 29.281 1.00 0.00
> N
> ATOM 759 H LYS 51 48.765 52.826 29.547 1.00 0.00
> H
> ATOM 760 CA LYS 51 50.782 53.477 29.918 1.00 0.00
> C
> ATOM 761 HA LYS 51 51.076 54.503 30.122 1.00 0.00
> H
> ATOM 762 CB LYS 51 50.663 52.753 31.266 1.00 0.00
> C
> ATOM 763 HB2 LYS 51 49.880 53.231 31.853 1.00 0.00
> H
> ATOM 764 HB3 LYS 51 50.388 51.709 31.100 1.00 0.00
> H
> ATOM 765 CG LYS 51 51.973 52.824 32.059 1.00 0.00
> C
> ATOM 766 HG2 LYS 51 52.755 52.300 31.513 1.00 0.00
> H
> ATOM 767 HG3 LYS 51 52.260 53.869 32.186 1.00 0.00
> H
> ATOM 768 CD LYS 51 51.808 52.167 33.430 1.00 0.00
> C
> ATOM 769 HD2 LYS 51 51.027 52.688 33.984 1.00 0.00
> H
> ATOM 770 HD3 LYS 51 51.518 51.123 33.299 1.00 0.00
> H
> ATOM 771 CE LYS 51 53.132 52.244 34.195 1.00 0.00
> C
> ATOM 772 HE2 LYS 51 53.908 51.735 33.616 1.00 0.00
> H
> ATOM 773 HE3 LYS 51 53.414 53.297 34.299 1.00 0.00
> H
> ATOM 774 NZ LYS 51 53.001 51.635 35.536 1.00 0.00
> N
> ATOM 775 HZ1 LYS 51 52.712 50.671 35.458 1.00 0.00
> H
> ATOM 776 HZ2 LYS 51 53.897 51.665 36.021 1.00 0.00
> H
> ATOM 777 HZ3 LYS 51 52.316 52.165 36.071 1.00 0.00
> H
> ATOM 778 C LYS 51 51.826 52.812 29.004 1.00 0.00
> C
> ATOM 779 O LYS 51 51.698 51.629 28.689 1.00 0.00
> O
> ATOM 780 N PRO 52 52.913 53.499 28.629 1.00 0.00
> N
> ATOM 781 CD PRO 52 53.186 54.908 28.857 1.00 0.00
> C
> ATOM 782 HD2 PRO 52 53.111 55.161 29.915 1.00 0.00
> H
> ATOM 783 HD3 PRO 52 52.494 55.513 28.271 1.00 0.00
> H
> ATOM 784 CG PRO 52 54.616 55.141 28.371 1.00 0.00
> C
> ATOM 785 HG2 PRO 52 55.304 55.069 29.216 1.00 0.00
> H
> ATOM 786 HG3 PRO 52 54.726 56.116 27.889 1.00 0.00
> H
> ATOM 787 CB PRO 52 54.875 53.992 27.395 1.00 0.00
> C
> ATOM 788 HB2 PRO 52 55.936 53.736 27.340 1.00 0.00
> H
> ATOM 789 HB3 PRO 52 54.515 54.265 26.400 1.00 0.00
> H
> ATOM 790 CA PRO 52 54.024 52.848 27.951 1.00 0.00
> C
> ATOM 791 HA PRO 52 53.653 52.240 27.125 1.00 0.00
> H
> ATOM 792 C PRO 52 54.822 51.952 28.913 1.00 0.00
> C
> ATOM 793 O PRO 52 54.949 52.237 30.105 1.00 0.00
> O
> ATOM 794 N THR 53 55.404 50.872 28.401 1.00 0.00
> N
> ATOM 795 H THR 53 55.290 50.652 27.424 1.00 0.00
> H
> ATOM 796 CA THR 53 56.257 49.989 29.209 1.00 0.00
> C
> ATOM 797 HA THR 53 55.698 49.711 30.100 1.00 0.00
> H
> ATOM 798 CB THR 53 56.620 48.701 28.450 1.00 0.00
> C
> ATOM 799 HB THR 53 57.220 48.064 29.099 1.00 0.00
> H
> ATOM 800 CG2 THR 53 55.393 47.909 28.013 1.00 0.00
> C
> ATOM 801 HG21 THR 53 54.769 48.494 27.337 1.00 0.00
> H
> ATOM 802 HG22 THR 53 55.694 46.990 27.506 1.00 0.00
> H
> ATOM 803 HG23 THR 53 54.799 47.642 28.889 1.00 0.00
> H
> ATOM 804 OG1 THR 53 57.388 49.018 27.316 1.00 0.00
> O
> ATOM 805 HG1 THR 53 57.538 48.187 26.815 1.00 0.00
> H
> ATOM 806 C THR 53 57.564 50.682 29.619 1.00 0.00
> C
> ATOM 807 O THR 53 58.037 51.603 28.945 1.00 0.00
> O
> ATOM 808 N PRO 54 58.235 50.204 30.677 1.00 0.00
> N
> ATOM 809 CD PRO 54 57.740 49.275 31.679 1.00 0.00
> C
> ATOM 810 HD2 PRO 54 57.793 48.252 31.304 1.00 0.00
> H
> ATOM 811 HD3 PRO 54 56.722 49.517 31.986 1.00 0.00
> H
> ATOM 812 CG PRO 54 58.686 49.436 32.866 1.00 0.00
> C
> ATOM 813 HG2 PRO 54 58.779 48.512 33.433 1.00 0.00
> H
> ATOM 814 HG3 PRO 54 58.344 50.245 33.517 1.00 0.00
> H
> ATOM 815 CB PRO 54 60.004 49.822 32.206 1.00 0.00
> C
> ATOM 816 HB2 PRO 54 60.510 48.917 31.859 1.00 0.00
> H
> ATOM 817 HB3 PRO 54 60.661 50.372 32.879 1.00 0.00
> H
> ATOM 818 CA PRO 54 59.568 50.687 31.023 1.00 0.00
> C
> ATOM 819 HA PRO 54 59.495 51.728 31.339 1.00 0.00
> H
> ATOM 820 C PRO 54 60.587 50.572 29.883 1.00 0.00
> C
> ATOM 821 O PRO 54 61.408 51.463 29.691 1.00 0.00
> O
> ATOM 822 N ASN 55 60.536 49.503 29.087 1.00 0.00
> N
> ATOM 823 H ASN 55 59.865 48.776 29.286 1.00 0.00
> H
> ATOM 824 CA ASN 55 61.431 49.354 27.938 1.00 0.00
> C
> ATOM 825 HA ASN 55 62.457 49.533 28.263 1.00 0.00
> H
> ATOM 826 CB ASN 55 61.331 47.917 27.403 1.00 0.00
> C
> ATOM 827 HB2 ASN 55 60.285 47.655 27.246 1.00 0.00
> H
> ATOM 828 HB3 ASN 55 61.842 47.853 26.442 1.00 0.00
> H
> ATOM 829 CG ASN 55 61.973 46.903 28.332 1.00 0.00
> C
> ATOM 830 OD1 ASN 55 62.751 47.241 29.217 1.00 0.00
> O
> ATOM 831 ND2 ASN 55 61.690 45.639 28.141 1.00 0.00
> N
> ATOM 832 HD21 ASN 55 62.048 44.970 28.801 1.00 0.00
> H
> ATOM 833 HD22 ASN 55 61.010 45.365 27.439 1.00 0.00
> H
> ATOM 834 C ASN 55 61.153 50.388 26.830 1.00 0.00
> C
> ATOM 835 O ASN 55 62.092 50.895 26.222 1.00 0.00
> O
> ATOM 836 N THR 56 59.896 50.768 26.593 1.00 0.00
> N
> ATOM 837 H THR 56 59.131 50.323 27.089 1.00 0.00
> H
> ATOM 838 CA THR 56 59.580 51.844 25.642 1.00 0.00
> C
> ATOM 839 HA THR 56 60.075 51.643 24.692 1.00 0.00
> H
> ATOM 840 CB THR 56 58.067 51.907 25.389 1.00 0.00
> C
> ATOM 841 HB THR 56 57.546 52.016 26.341 1.00 0.00
> H
> ATOM 842 CG2 THR 56 57.661 53.055 24.469 1.00 0.00
> C
> ATOM 843 HG21 THR 56 58.176 52.964 23.510 1.00 0.00
> H
> ATOM 844 HG22 THR 56 56.583 53.045 24.298 1.00 0.00
> H
> ATOM 845 HG23 THR 56 57.920 54.019 24.911 1.00 0.00
> H
> ATOM 846 OG1 THR 56 57.644 50.724 24.752 1.00 0.00
> O
> ATOM 847 HG1 THR 56 56.694 50.785 24.634 1.00 0.00
> H
> ATOM 848 C THR 56 60.071 53.201 26.148 1.00 0.00
> C
> ATOM 849 O THR 56 60.684 53.964 25.408 1.00 0.00
> O
> ATOM 850 N VAL 57 59.845 53.522 27.423 1.00 0.00
> N
> ATOM 851 H VAL 57 59.328 52.874 28.009 1.00 0.00
> H
> ATOM 852 CA VAL 57 60.335 54.786 27.998 1.00 0.00
> C
> ATOM 853 HA VAL 57 59.983 55.615 27.383 1.00 0.00
> H
> ATOM 854 CB VAL 57 59.794 54.976 29.427 1.00 0.00
> C
> ATOM 855 HB VAL 57 60.102 54.129 30.040 1.00 0.00
> H
> ATOM 856 CG1 VAL 57 60.321 56.261 30.070 1.00 0.00
> C
> ATOM 857 HG11 VAL 57 60.070 57.127 29.452 1.00 0.00
> H
> ATOM 858 HG12 VAL 57 59.893 56.396 31.065 1.00 0.00
> H
> ATOM 859 HG13 VAL 57 61.403 56.213 30.178 1.00 0.00
> H
> ATOM 860 CG2 VAL 57 58.265 55.057 29.429 1.00 0.00
> C
> ATOM 861 HG21 VAL 57 57.830 54.137 29.039 1.00 0.00
> H
> ATOM 862 HG22 VAL 57 57.896 55.193 30.448 1.00 0.00
> H
> ATOM 863 HG23 VAL 57 57.927 55.891 28.812 1.00 0.00
> H
> ATOM 864 C VAL 57 61.867 54.841 27.989 1.00 0.00
> C
> ATOM 865 O VAL 57 62.447 55.865 27.634 1.00 0.00
> O
> ATOM 866 N HIE 58 62.537 53.733 28.315 1.00 0.00
> N
> ATOM 867 H HIE 58 62.015 52.924 28.636 1.00 0.00
> H
> ATOM 868 CA HIE 58 63.991 53.622 28.194 1.00 0.00
> C
> ATOM 869 HA HIE 58 64.465 54.380 28.820 1.00 0.00
> H
> ATOM 870 CB HIE 58 64.449 52.236 28.673 1.00 0.00
> C
> ATOM 871 HB2 HIE 58 64.134 52.098 29.710 1.00 0.00
> H
> ATOM 872 HB3 HIE 58 63.964 51.460 28.078 1.00 0.00
> H
> ATOM 873 CG HIE 58 65.947 52.041 28.609 1.00 0.00
> C
> ATOM 874 ND1 HIE 58 66.831 52.428 29.602 1.00 0.00
> N
> ATOM 875 CE1 HIE 58 68.061 52.195 29.117 1.00 0.00
> C
> ATOM 876 HE1 HIE 58 68.983 52.440 29.634 1.00 0.00
> H
> ATOM 877 NE2 HIE 58 67.985 51.644 27.892 1.00 0.00
> N
> ATOM 878 HE2 HIE 58 68.781 51.408 27.311 1.00 0.00
> H
> ATOM 879 CD2 HIE 58 66.653 51.548 27.547 1.00 0.00
> C
> ATOM 880 HD2 HIE 58 66.239 51.211 26.606 1.00 0.00
> H
> ATOM 881 C HIE 58 64.464 53.885 26.764 1.00 0.00
> C
> ATOM 882 O HIE 58 65.368 54.687 26.581 1.00 0.00
> O
> ATOM 883 N TYR 59 63.829 53.291 25.750 1.00 0.00
> N
> ATOM 884 H TYR 59 63.070 52.648 25.946 1.00 0.00
> H
> ATOM 885 CA TYR 59 64.172 53.568 24.351 1.00 0.00
> C
> ATOM 886 HA TYR 59 65.211 53.285 24.174 1.00 0.00
> H
> ATOM 887 CB TYR 59 63.273 52.721 23.432 1.00 0.00
> C
> ATOM 888 HB2 TYR 59 63.392 51.665 23.685 1.00 0.00
> H
> ATOM 889 HB3 TYR 59 62.225 52.968 23.613 1.00 0.00
> H
> ATOM 890 CG TYR 59 63.559 52.914 21.955 1.00 0.00
> C
> ATOM 891 CD1 TYR 59 64.426 52.028 21.288 1.00 0.00
> C
> ATOM 892 HD1 TYR 59 64.860 51.193 21.821 1.00 0.00
> H
> ATOM 893 CE1 TYR 59 64.757 52.245 19.937 1.00 0.00
> C
> ATOM 894 HE1 TYR 59 65.431 51.569 19.433 1.00 0.00
> H
> ATOM 895 CZ TYR 59 64.232 53.367 19.260 1.00 0.00
> C
> ATOM 896 OH TYR 59 64.537 53.586 17.954 1.00 0.00
> O
> ATOM 897 HH TYR 59 65.243 53.005 17.661 1.00 0.00
> H
> ATOM 898 CE2 TYR 59 63.344 54.240 19.919 1.00 0.00
> C
> ATOM 899 HE2 TYR 59 62.959 55.101 19.396 1.00 0.00
> H
> ATOM 900 CD2 TYR 59 63.000 54.007 21.262 1.00 0.00
> C
> ATOM 901 HD2 TYR 59 62.343 54.695 21.774 1.00 0.00
> H
> ATOM 902 C TYR 59 64.044 55.064 24.015 1.00 0.00
> C
> ATOM 903 O TYR 59 64.938 55.684 23.459 1.00 0.00
> O
> ATOM 904 N ILE 60 62.948 55.713 24.396 1.00 0.00
> N
> ATOM 905 H ILE 60 62.208 55.200 24.863 1.00 0.00
> H
> ATOM 906 CA ILE 60 62.789 57.144 24.100 1.00 0.00
> C
> ATOM 907 HA ILE 60 62.895 57.290 23.026 1.00 0.00
> H
> ATOM 908 CB ILE 60 61.378 57.603 24.524 1.00 0.00
> C
> ATOM 909 HB ILE 60 61.245 57.358 25.579 1.00 0.00
> H
> ATOM 910 CG2 ILE 60 61.225 59.122 24.354 1.00 0.00
> C
> ATOM 911 HG21 ILE 60 61.398 59.410 23.315 1.00 0.00
> H
> ATOM 912 HG22 ILE 60 60.239 59.465 24.666 1.00 0.00
> H
> ATOM 913 HG23 ILE 60 61.945 59.638 24.977 1.00 0.00
> H
> ATOM 914 CG1 ILE 60 60.288 56.886 23.700 1.00 0.00
> C
> ATOM 915 HG12 ILE 60 60.301 57.260 22.676 1.00 0.00
> H
> ATOM 916 HG13 ILE 60 60.499 55.820 23.659 1.00 0.00
> H
> ATOM 917 CD1 ILE 60 58.882 57.051 24.290 1.00 0.00
> C
> ATOM 918 HD11 ILE 60 58.567 58.096 24.270 1.00 0.00
> H
> ATOM 919 HD12 ILE 60 58.166 56.473 23.704 1.00 0.00
> H
> ATOM 920 HD13 ILE 60 58.859 56.694 25.322 1.00 0.00
> H
> ATOM 921 C ILE 60 63.890 57.991 24.771 1.00 0.00
> C
> ATOM 922 O ILE 60 64.415 58.928 24.172 1.00 0.00
> O
> ATOM 923 N LEU 61 64.260 57.672 26.010 1.00 0.00
> N
> ATOM 924 H LEU 61 63.808 56.881 26.458 1.00 0.00
> H
> ATOM 925 CA LEU 61 65.306 58.390 26.743 1.00 0.00
> C
> ATOM 926 HA LEU 61 65.150 59.462 26.622 1.00 0.00
> H
> ATOM 927 CB LEU 61 65.187 58.024 28.231 1.00 0.00
> C
> ATOM 928 HB2 LEU 61 65.119 56.938 28.312 1.00 0.00
> H
> ATOM 929 HB3 LEU 61 66.092 58.339 28.745 1.00 0.00
> H
> ATOM 930 CG LEU 61 63.982 58.670 28.935 1.00 0.00
> C
> ATOM 931 HG LEU 61 63.094 58.586 28.311 1.00 0.00
> H
> ATOM 932 CD1 LEU 61 63.716 57.967 30.263 1.00 0.00
> C
> ATOM 933 HD11 LEU 61 64.574 58.083 30.921 1.00 0.00
> H
> ATOM 934 HD12 LEU 61 62.837 58.390 30.751 1.00 0.00
> H
> ATOM 935 HD13 LEU 61 63.550 56.903 30.091 1.00 0.00
> H
> ATOM 936 CD2 LEU 61 64.248 60.145 29.242 1.00 0.00
> C
> ATOM 937 HD21 LEU 61 64.418 60.699 28.320 1.00 0.00
> H
> ATOM 938 HD22 LEU 61 63.393 60.587 29.756 1.00 0.00
> H
> ATOM 939 HD23 LEU 61 65.132 60.251 29.875 1.00 0.00
> H
> ATOM 940 C LEU 61 66.738 58.107 26.242 1.00 0.00
> C
> ATOM 941 O LEU 61 67.639 58.903 26.514 1.00 0.00
> O
> ATOM 942 N THR 62 66.974 57.002 25.530 1.00 0.00
> N
> ATOM 943 H THR 62 66.216 56.342 25.382 1.00 0.00
> H
> ATOM 944 CA THR 62 68.296 56.626 24.993 1.00 0.00
> C
> ATOM 945 HA THR 62 69.051 57.279 25.426 1.00 0.00
> H
> ATOM 946 CB THR 62 68.683 55.196 25.393 1.00 0.00
> C
> ATOM 947 HB THR 62 69.669 54.969 24.988 1.00 0.00
> H
> ATOM 948 CG2 THR 62 68.750 55.048 26.912 1.00 0.00
> C
> ATOM 949 HG21 THR 62 67.774 55.215 27.370 1.00 0.00
> H
> ATOM 950 HG22 THR 62 69.107 54.056 27.182 1.00 0.00
> H
> ATOM 951 HG23 THR 62 69.445 55.782 27.315 1.00 0.00
> H
> ATOM 952 OG1 THR 62 67.775 54.244 24.898 1.00 0.00
> O
> ATOM 953 HG1 THR 62 67.934 53.423 25.357 1.00 0.00
> H
> ATOM 954 C THR 62 68.425 56.822 23.477 1.00 0.00
> C
> ATOM 955 O THR 62 69.488 56.573 22.905 1.00 0.00
> O
> ATOM 956 N HIE 63 67.404 57.374 22.823 1.00 0.00
> N
> ATOM 957 H HIE 63 66.542 57.515 23.336 1.00 0.00
> H
> ATOM 958 CA HIE 63 67.420 57.742 21.404 1.00 0.00
> C
> ATOM 959 HA HIE 63 68.436 57.654 21.021 1.00 0.00
> H
> ATOM 960 CB HIE 63 66.531 56.770 20.605 1.00 0.00
> C
> ATOM 961 HB2 HIE 63 65.517 56.787 21.013 1.00 0.00
> H
> ATOM 962 HB3 HIE 63 66.462 57.099 19.567 1.00 0.00
> H
> ATOM 963 CG HIE 63 67.040 55.345 20.612 1.00 0.00
> C
> ATOM 964 ND1 HIE 63 66.949 54.477 21.678 1.00 0.00
> N
> ATOM 965 CE1 HIE 63 67.588 53.362 21.331 1.00 0.00
> C
> ATOM 966 HE1 HIE 63 67.695 52.503 21.977 1.00 0.00
> H
> ATOM 967 NE2 HIE 63 68.064 53.475 20.080 1.00 0.00
> N
> ATOM 968 HE2 HIE 63 68.602 52.770 19.600 1.00 0.00
> H
> ATOM 969 CD2 HIE 63 67.733 54.729 19.609 1.00 0.00
> C
> ATOM 970 HD2 HIE 63 67.995 55.159 18.655 1.00 0.00
> H
> ATOM 971 C HIE 63 67.009 59.208 21.223 1.00 0.00
> C
> ATOM 972 O HIE 63 66.833 59.946 22.185 1.00 0.00
> O
> ATOM 973 N PHE 64 66.899 59.680 19.981 1.00 0.00
> N
> ATOM 974 H PHE 64 67.030 59.037 19.217 1.00 0.00
> H
> ATOM 975 CA PHE 64 66.464 61.051 19.679 1.00 0.00
> C
> ATOM 976 HA PHE 64 66.574 61.176 18.602 1.00 0.00
> H
> ATOM 977 CB PHE 64 64.965 61.243 19.985 1.00 0.00
> C
> ATOM 978 HB2 PHE 64 64.834 61.391 21.060 1.00 0.00
> H
> ATOM 979 HB3 PHE 64 64.620 62.161 19.503 1.00 0.00
> H
> ATOM 980 CG PHE 64 64.079 60.100 19.537 1.00 0.00
> C
> ATOM 981 CD1 PHE 64 63.544 59.211 20.489 1.00 0.00
> C
> ATOM 982 HD1 PHE 64 63.757 59.350 21.541 1.00 0.00
> H
> ATOM 983 CE1 PHE 64 62.735 58.139 20.073 1.00 0.00
> C
> ATOM 984 HE1 PHE 64 62.322 57.460 20.803 1.00 0.00
> H
> ATOM 985 CZ PHE 64 62.464 57.952 18.706 1.00 0.00
> C
> ATOM 986 HZ PHE 64 61.835 57.134 18.385 1.00 0.00
> H
> ATOM 987 CE2 PHE 64 63.006 58.833 17.754 1.00 0.00
> C
> ATOM 988 HE2 PHE 64 62.792 58.691 16.703 1.00 0.00
> H
> ATOM 989 CD2 PHE 64 63.813 59.907 18.168 1.00 0.00
> C
> ATOM 990 HD2 PHE 64 64.220 60.585 17.432 1.00 0.00
> H
> ATOM 991 C PHE 64 67.350 62.141 20.311 1.00 0.00
> C
> ATOM 992 O PHE 64 66.864 63.169 20.782 1.00 0.00
> O
> ATOM 993 N LYS 65 68.676 61.955 20.306 1.00 0.00
> N
> ATOM 994 H LYS 65 69.040 61.090 19.931 1.00 0.00
> H
> ATOM 995 CA LYS 65 69.621 62.893 20.939 1.00 0.00
> C
> ATOM 996 HA LYS 65 69.438 62.886 22.015 1.00 0.00
> H
> ATOM 997 CB LYS 65 71.055 62.401 20.686 1.00 0.00
> C
> ATOM 998 HB2 LYS 65 71.094 61.319 20.818 1.00 0.00
> H
> ATOM 999 HB3 LYS 65 71.343 62.635 19.659 1.00 0.00
> H
> ATOM 1000 CG LYS 65 72.054 63.036 21.664 1.00 0.00
> C
> ATOM 1001 HG2 LYS 65 71.950 64.120 21.654 1.00 0.00
> H
> ATOM 1002 HG3 LYS 65 71.838 62.679 22.669 1.00 0.00
> H
> ATOM 1003 CD LYS 65 73.494 62.673 21.284 1.00 0.00
> C
> ATOM 1004 HD2 LYS 65 73.581 61.591 21.163 1.00 0.00
> H
> ATOM 1005 HD3 LYS 65 73.734 63.157 20.337 1.00 0.00
> H
> ATOM 1006 CE LYS 65 74.477 63.140 22.360 1.00 0.00
> C
> ATOM 1007 HE2 LYS 65 74.277 64.188 22.598 1.00 0.00
> H
> ATOM 1008 HE3 LYS 65 74.313 62.543 23.263 1.00 0.00
> H
> ATOM 1009 NZ LYS 65 75.876 62.987 21.898 1.00 0.00
> N
> ATOM 1010 HZ1 LYS 65 76.045 63.504 21.040 1.00 0.00
> H
> ATOM 1011 HZ2 LYS 65 76.533 63.292 22.602 1.00 0.00
> H
> ATOM 1012 HZ3 LYS 65 76.069 62.006 21.688 1.00 0.00
> H
> ATOM 1013 C LYS 65 69.447 64.343 20.462 1.00 0.00
> C
> ATOM 1014 O LYS 65 69.569 65.269 21.252 1.00 0.00
> O
> ATOM 1015 N GLY 66 69.072 64.554 19.200 1.00 0.00
> N
> ATOM 1016 H GLY 66 68.992 63.757 18.591 1.00 0.00
> H
> ATOM 1017 CA GLY 66 68.732 65.886 18.689 1.00 0.00
> C
> ATOM 1018 HA2 GLY 66 69.611 66.529 18.734 1.00 0.00
> H
> ATOM 1019 HA3 GLY 66 68.431 65.789 17.645 1.00 0.00
> H
> ATOM 1020 C GLY 66 67.581 66.568 19.446 1.00 0.00
> C
> ATOM 1021 O GLY 66 67.679 67.735 19.814 1.00 0.00
> O
> ATOM 1022 N VAL 67 66.515 65.832 19.768 1.00 0.00
> N
> ATOM 1023 H VAL 67 66.516 64.847 19.543 1.00 0.00
> H
> ATOM 1024 CA VAL 67 65.413 66.345 20.599 1.00 0.00
> C
> ATOM 1025 HA VAL 67 65.084 67.302 20.195 1.00 0.00
> H
> ATOM 1026 CB VAL 67 64.212 65.376 20.586 1.00 0.00
> C
> ATOM 1027 HB VAL 67 64.527 64.401 20.957 1.00 0.00
> H
> ATOM 1028 CG1 VAL 67 63.065 65.874 21.471 1.00 0.00
> C
> ATOM 1029 HG11 VAL 67 62.747 66.871 21.157 1.00 0.00
> H
> ATOM 1030 HG12 VAL 67 62.213 65.193 21.407 1.00 0.00
> H
> ATOM 1031 HG13 VAL 67 63.376 65.917 22.517 1.00 0.00
> H
> ATOM 1032 CG2 VAL 67 63.670 65.200 19.162 1.00 0.00
> C
> ATOM 1033 HG21 VAL 67 64.429 64.764 18.511 1.00 0.00
> H
> ATOM 1034 HG22 VAL 67 62.808 64.529 19.164 1.00 0.00
> H
> ATOM 1035 HG23 VAL 67 63.367 66.164 18.749 1.00 0.00
> H
> ATOM 1036 C VAL 67 65.881 66.600 22.035 1.00 0.00
> C
> ATOM 1037 O VAL 67 65.613 67.659 22.600 1.00 0.00
> O
> ATOM 1038 N TRP 68 66.628 65.677 22.640 1.00 0.00
> N
> ATOM 1039 H TRP 68 66.816 64.798 22.171 1.00 0.00
> H
> ATOM 1040 CA TRP 68 67.111 65.883 24.008 1.00 0.00
> C
> ATOM 1041 HA TRP 68 66.259 66.153 24.628 1.00 0.00
> H
> ATOM 1042 CB TRP 68 67.687 64.584 24.566 1.00 0.00
> C
> ATOM 1043 HB2 TRP 68 68.496 64.235 23.920 1.00 0.00
> H
> ATOM 1044 HB3 TRP 68 68.117 64.778 25.552 1.00 0.00
> H
> ATOM 1045 CG TRP 68 66.658 63.516 24.716 1.00 0.00
> C
> ATOM 1046 CD1 TRP 68 66.617 62.352 24.036 1.00 0.00
> C
> ATOM 1047 HD1 TRP 68 67.339 62.038 23.295 1.00 0.00
> H
> ATOM 1048 NE1 TRP 68 65.517 61.618 24.431 1.00 0.00
> N
> ATOM 1049 HE1 TRP 68 65.303 60.689 24.060 1.00 0.00
> H
> ATOM 1050 CE2 TRP 68 64.776 62.297 25.373 1.00 0.00
> C
> ATOM 1051 CZ2 TRP 68 63.599 61.995 26.067 1.00 0.00
> C
> ATOM 1052 HZ2 TRP 68 63.116 61.052 25.904 1.00 0.00
> H
> ATOM 1053 CH2 TRP 68 63.078 62.920 26.985 1.00 0.00
> C
> ATOM 1054 HH2 TRP 68 62.173 62.691 27.529 1.00 0.00
> H
> ATOM 1055 CZ3 TRP 68 63.748 64.136 27.203 1.00 0.00
> C
> ATOM 1056 HZ3 TRP 68 63.357 64.838 27.924 1.00 0.00
> H
> ATOM 1057 CE3 TRP 68 64.935 64.433 26.505 1.00 0.00
> C
> ATOM 1058 HE3 TRP 68 65.454 65.359 26.695 1.00 0.00
> H
> ATOM 1059 CD2 TRP 68 65.481 63.518 25.576 1.00 0.00
> C
> ATOM 1060 C TRP 68 68.118 67.027 24.139 1.00 0.00
> C
> ATOM 1061 O TRP 68 68.106 67.731 25.142 1.00 0.00
> O
> ATOM 1062 N ASN 69 68.930 67.306 23.122 1.00 0.00
> N
> ATOM 1063 H ASN 69 68.959 66.672 22.331 1.00 0.00
> H
> ATOM 1064 CA ASN 69 69.780 68.495 23.118 1.00 0.00
> C
> ATOM 1065 HA ASN 69 70.437 68.468 23.990 1.00 0.00
> H
> ATOM 1066 CB ASN 69 70.634 68.505 21.840 1.00 0.00
> C
> ATOM 1067 HB2 ASN 69 69.993 68.330 20.976 1.00 0.00
> H
> ATOM 1068 HB3 ASN 69 71.093 69.486 21.725 1.00 0.00
> H
> ATOM 1069 CG ASN 69 71.757 67.486 21.849 1.00 0.00
> C
> ATOM 1070 OD1 ASN 69 72.236 67.044 22.880 1.00 0.00
> O
> ATOM 1071 ND2 ASN 69 72.268 67.137 20.692 1.00 0.00
> N
> ATOM 1072 HD21 ASN 69 73.026 66.481 20.708 1.00 0.00
> H
> ATOM 1073 HD22 ASN 69 71.912 67.533 19.842 1.00 0.00
> H
> ATOM 1074 C ASN 69 68.959 69.794 23.213 1.00 0.00
> C
> ATOM 1075 O ASN 69 69.363 70.730 23.897 1.00 0.00
> O
> ATOM 1076 N ILE 70 67.792 69.866 22.572 1.00 0.00
> N
> ATOM 1077 H ILE 70 67.491 69.085 22.002 1.00 0.00
> H
> ATOM 1078 CA ILE 70 66.901 71.021 22.732 1.00 0.00
> C
> ATOM 1079 HA ILE 70 67.488 71.937 22.651 1.00 0.00
> H
> ATOM 1080 CB ILE 70 65.830 71.049 21.618 1.00 0.00
> C
> ATOM 1081 HB ILE 70 65.268 70.115 21.653 1.00 0.00
> H
> ATOM 1082 CG2 ILE 70 64.848 72.215 21.835 1.00 0.00
> C
> ATOM 1083 HG21 ILE 70 65.388 73.166 21.844 1.00 0.00
> H
> ATOM 1084 HG22 ILE 70 64.099 72.249 21.043 1.00 0.00
> H
> ATOM 1085 HG23 ILE 70 64.319 72.113 22.784 1.00 0.00
> H
> ATOM 1086 CG1 ILE 70 66.496 71.178 20.228 1.00 0.00
> C
> ATOM 1087 HG12 ILE 70 66.830 72.205 20.076 1.00 0.00
> H
> ATOM 1088 HG13 ILE 70 67.376 70.538 20.179 1.00 0.00
> H
> ATOM 1089 CD1 ILE 70 65.580 70.758 19.073 1.00 0.00
> C
> ATOM 1090 HD11 ILE 70 64.698 71.398 19.017 1.00 0.00
> H
> ATOM 1091 HD12 ILE 70 66.123 70.837 18.128 1.00 0.00
> H
> ATOM 1092 HD13 ILE 70 65.262 69.721 19.201 1.00 0.00
> H
> ATOM 1093 C ILE 70 66.285 71.010 24.140 1.00 0.00
> C
> ATOM 1094 O ILE 70 66.397 71.986 24.870 1.00 0.00
> O
> ATOM 1095 N VAL 71 65.697 69.895 24.581 1.00 0.00
> N
> ATOM 1096 H VAL 71 65.655 69.094 23.957 1.00 0.00
> H
> ATOM 1097 CA VAL 71 65.062 69.808 25.911 1.00 0.00
> C
> ATOM 1098 HA VAL 71 64.253 70.538 25.959 1.00 0.00
> H
> ATOM 1099 CB VAL 71 64.461 68.406 26.126 1.00 0.00
> C
> ATOM 1100 HB VAL 71 65.223 67.659 25.913 1.00 0.00
> H
> ATOM 1101 CG1 VAL 71 63.968 68.179 27.560 1.00 0.00
> C
> ATOM 1102 HG11 VAL 71 63.234 68.937 27.835 1.00 0.00
> H
> ATOM 1103 HG12 VAL 71 63.511 67.194 27.644 1.00 0.00
> H
> ATOM 1104 HG13 VAL 71 64.797 68.220 28.269 1.00 0.00
> H
> ATOM 1105 CG2 VAL 71 63.274 68.179 25.183 1.00 0.00
> C
> ATOM 1106 HG21 VAL 71 63.589 68.262 24.142 1.00 0.00
> H
> ATOM 1107 HG22 VAL 71 62.857 67.180 25.329 1.00 0.00
> H
> ATOM 1108 HG23 VAL 71 62.493 68.919 25.368 1.00 0.00
> H
> ATOM 1109 C VAL 71 66.029 70.153 27.051 1.00 0.00
>
> --
> Dra. Alicia Merlino
> Profesora Adjunta del Laboratorio de Qca. Teórica y Computacional
> Instituto de Química Biológica
> Facultad de Ciencias, Universidad de la República
> Iguá 4225, 11400 Montevideo, Uruguay
> Tel: (+598) 2525 2186
> Fax: (+598) 2525 0749
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Wed Feb 22 2017 - 11:30:04 PST
