REMARK REMARK TITLE RES-SUGAR REMARK CHARGE-VALUE 0 REMARK MULTIPLICITY-VALUE 1 REMARK REORIENT 1 2 3 | 3 2 1 REMARK REMARK Atoms to be removed from the final Tripos .mol2 file: REMARK INTRA-MCC 0.0 | 1 2 3 4 5 6 | Remove REMARK INTRA-MCC 0.0 | 51 52 53 54 55 56 | Remove REMARK ATOM 1 CT1 ACE 1 -6.211 2.445 0.191 CT1 ATOM 2 H1 ACE 1 -6.471 3.143 -0.608 H1 ATOM 3 H1 ACE 1 -5.751 2.995 1.016 H1 ATOM 4 H1 ACE 1 -7.143 1.992 0.541 H1 ATOM 5 C2 ACE 1 -5.324 1.360 -0.386 C3 ATOM 6 O3 ACE 1 -5.603 0.774 -1.429 O4 ATOM 7 N4 AAA 2 -4.181 1.075 0.321 N ATOM 8 H4 AAA 2 -4.128 1.386 1.282 H1 ATOM 9 C5 AAA 2 -3.313 -0.039 -0.074 CA ATOM 10 H5 AAA 2 -3.386 -0.090 -1.164 HA ATOM 11 C6 AAA 2 -3.835 -1.371 0.523 C5 ATOM 12 O7 AAA 2 -3.307 -1.879 1.508 O2 ATOM 13 CT8 AAA 2 -1.862 0.196 0.347 CB ATOM 14 H8 AAA 2 -1.278 -0.678 0.046 HB1 ATOM 15 H8 AAA 2 -1.809 0.230 1.442 HB2 ATOM 16 CT9 AAA 2 -1.254 1.463 -0.267 CG ATOM 17 H9 AAA 2 -1.777 2.355 0.097 HG1 ATOM 18 H9 AAA 2 -1.372 1.450 -1.358 HG2 ATOM 19 C10 AAA 2 0.239 1.593 0.045 CD ATOM 20 H10 AAA 2 0.397 1.518 1.133 HD ATOM 21 CT11 AAA 2 0.797 2.928 -0.467 CE ATOM 22 H11 AAA 2 0.225 3.776 -0.085 HE1 ATOM 23 H11 AAA 2 0.770 2.939 -1.558 HE2 ATOM 24 N12 AAA 2 2.240 3.116 -0.060 NZ ATOM 25 H12 AAA 2 2.342 3.377 0.924 HZ1 ATOM 26 H12 AAA 2 2.710 3.838 -0.610 HZ2 ATOM 27 H12 AAA 2 2.779 2.205 -0.160 HZ3 ATOM 28 O13 AAA 2 0.931 0.520 -0.613 O18 ATOM 29 C14 AAA 2 1.928 -0.142 0.081 C22 ATOM 30 H14 AAA 2 1.711 -0.183 1.161 H22 ATOM 31 O15 AAA 2 3.157 0.611 -0.120 O13 ATOM 32 C16 AAA 2 4.279 0.114 0.651 C21 ATOM 33 H16 AAA 2 3.981 0.054 1.708 H21 ATOM 34 CT17 AAA 2 5.399 1.129 0.506 C32 ATOM 35 H17 AAA 2 5.753 1.151 -0.532 H32 ATOM 36 H17 AAA 2 6.234 0.815 1.145 H6 ATOM 37 O18 AAA 2 4.884 2.406 0.906 O17 ATOM 38 H18 AAA 2 5.635 2.997 1.045 H17 ATOM 39 C19 AAA 2 4.621 -1.289 0.131 C19 ATOM 40 H19 AAA 2 5.415 -1.730 0.741 H19 ATOM 41 O20 AAA 2 5.129 -1.264 -1.200 O15 ATOM 42 H20 AAA 2 4.524 -0.736 -1.742 H15 ATOM 43 C21 AAA 2 3.371 -2.187 0.213 C18 ATOM 44 H21 AAA 2 3.112 -2.347 1.267 H18 ATOM 45 O22 AAA 2 3.607 -3.465 -0.338 O14 ATOM 46 H22 AAA 2 4.155 -3.332 -1.130 H14 ATOM 47 C23 AAA 2 2.142 -1.546 -0.470 C20 ATOM 48 H23 AAA 2 2.332 -1.447 -1.553 H20 ATOM 49 O24 AAA 2 0.982 -2.296 -0.218 O16 ATOM 50 H24 AAA 2 1.207 -3.227 -0.373 H16 ATOM 51 N25 NME 3 -4.910 -1.875 -0.133 N10 ATOM 52 H25 NME 3 -5.307 -1.312 -0.878 H10 ATOM 53 CT26 NME 3 -5.611 -3.068 0.315 CT2 ATOM 54 H26 NME 3 -5.704 -3.790 -0.502 H2 ATOM 55 H26 NME 3 -6.613 -2.826 0.686 H2 ATOM 56 H26 NME 3 -5.032 -3.513 1.124 H2 CONECT 1 2 3 4 5 CONECT 2 1 CONECT 3 1 CONECT 4 1 CONECT 5 1 6 7 CONECT 6 5 CONECT 7 5 8 9 CONECT 8 7 CONECT 9 7 10 11 13 CONECT 10 9 CONECT 11 9 12 51 CONECT 12 11 CONECT 13 9 14 15 16 CONECT 14 13 CONECT 15 13 CONECT 16 13 17 18 19 CONECT 17 16 CONECT 18 16 CONECT 19 16 20 21 28 CONECT 20 19 CONECT 21 19 22 23 24 CONECT 22 21 CONECT 23 21 CONECT 24 21 25 26 27 CONECT 25 24 CONECT 26 24 CONECT 27 24 CONECT 28 19 29 CONECT 29 28 30 31 47 CONECT 30 29 CONECT 31 29 32 CONECT 32 31 33 34 39 CONECT 33 32 CONECT 34 32 35 36 37 CONECT 35 34 CONECT 36 34 CONECT 37 34 38 CONECT 38 37 CONECT 39 32 40 41 43 CONECT 40 39 CONECT 41 39 42 CONECT 42 41 CONECT 43 39 44 45 47 CONECT 44 43 CONECT 45 43 46 CONECT 46 45 CONECT 47 29 43 48 49 CONECT 48 47 CONECT 49 47 50 CONECT 50 49 CONECT 51 11 52 53 CONECT 52 51 CONECT 53 51 54 55 56 CONECT 54 53 CONECT 55 53 CONECT 56 53 TER ATOM 1 CT1 ACE 1 -6.211 2.445 0.191 CT1 ATOM 2 H1 ACE 1 -7.086 2.613 -0.437 H1 ATOM 3 H1 ACE 1 -5.659 3.382 0.267 H1 ATOM 4 H1 ACE 1 -6.552 2.166 1.188 H1 ATOM 5 C2 ACE 1 -5.324 1.360 -0.386 C3 ATOM 6 O3 ACE 1 -5.603 0.774 -1.429 O4 ATOM 7 N4 AAA 2 -4.181 1.075 0.321 N ATOM 8 H4 AAA 2 -3.938 1.614 1.144 H1 ATOM 9 C5 AAA 2 -3.313 -0.039 -0.074 CA ATOM 10 H5 AAA 2 -3.300 -0.142 -1.161 HA ATOM 11 C6 AAA 2 -3.835 -1.371 0.523 C5 ATOM 12 O7 AAA 2 -3.307 -1.879 1.508 O2 ATOM 13 CT8 AAA 2 -1.862 0.196 0.347 CB ATOM 14 H8 AAA 2 -1.265 -0.662 0.048 HB1 ATOM 15 H8 AAA 2 -1.782 0.266 1.433 HB2 ATOM 16 CT9 AAA 2 -1.254 1.463 -0.267 CG ATOM 17 H9 AAA 2 -1.765 2.336 0.141 HG1 ATOM 18 H9 AAA 2 -1.445 1.494 -1.338 HG2 ATOM 19 C10 AAA 2 0.239 1.593 0.045 CD ATOM 20 H10 AAA 2 0.362 1.569 1.129 HD ATOM 21 CT11 AAA 2 0.797 2.928 -0.467 CE ATOM 22 H11 AAA 2 0.226 3.750 -0.037 HE1 ATOM 23 H11 AAA 2 0.712 3.034 -1.547 HE2 ATOM 24 N12 AAA 2 2.240 3.116 -0.060 NZ ATOM 25 H12 AAA 2 2.331 3.079 0.940 HZ1 ATOM 26 H12 AAA 2 2.560 4.018 -0.367 HZ2 ATOM 27 H12 AAA 2 2.838 2.421 -0.466 HZ3 ATOM 28 O13 AAA 2 0.979 0.463 -0.499 O18 ATOM 29 C14 AAA 2 1.016 0.258 -1.902 C22 ATOM 30 H14 AAA 2 0.377 1.023 -2.355 H22 ATOM 31 O15 AAA 2 0.427 -0.971 -2.321 O13 ATOM 32 C16 AAA 2 1.141 -2.197 -2.043 C21 ATOM 33 H16 AAA 2 0.627 -2.974 -2.611 H21 ATOM 34 CT17 AAA 2 0.963 -2.572 -0.547 C32 ATOM 35 H17 AAA 2 -0.095 -2.522 -0.296 H32 ATOM 36 H17 AAA 2 1.461 -1.870 0.119 H6 ATOM 37 O18 AAA 2 1.414 -3.893 -0.241 O17 ATOM 38 H18 AAA 2 1.247 -4.040 0.708 H17 ATOM 39 C19 AAA 2 2.579 -2.087 -2.628 C19 ATOM 40 H19 AAA 2 2.455 -1.982 -3.707 H19 ATOM 41 O20 AAA 2 3.364 -3.269 -2.434 O15 ATOM 42 H20 AAA 2 4.194 -3.141 -2.931 H15 ATOM 43 C21 AAA 2 3.323 -0.826 -2.148 C18 ATOM 44 H21 AAA 2 4.256 -0.725 -2.705 H18 ATOM 45 O22 AAA 2 3.667 -0.916 -0.764 O14 ATOM 46 H22 AAA 2 3.993 -0.037 -0.489 H14 ATOM 47 C23 AAA 2 2.455 0.415 -2.450 C20 ATOM 48 H23 AAA 2 2.910 1.294 -1.992 H20 ATOM 49 O24 AAA 2 2.378 0.666 -3.855 O16 ATOM 50 H24 AAA 2 2.042 1.576 -3.951 H16 ATOM 51 N25 NME 3 -4.910 -1.875 -0.133 N10 ATOM 52 H25 NME 3 -5.265 -1.380 -0.941 H10 ATOM 53 CT26 NME 3 -5.611 -3.068 0.315 CT2 ATOM 54 H26 NME 3 -6.445 -3.280 -0.354 H2 ATOM 55 H26 NME 3 -4.950 -3.935 0.315 H2 ATOM 56 H26 NME 3 -6.011 -2.933 1.321 H2 TER ATOM 1 CT1 ACE 1 -6.215 2.472 0.151 CT1 ATOM 2 H1 ACE 1 -7.101 2.604 -0.471 H1 ATOM 3 H1 ACE 1 -5.668 3.415 0.173 H1 ATOM 4 H1 ACE 1 -6.540 2.241 1.166 H1 ATOM 5 C2 ACE 1 -5.324 1.360 -0.386 C3 ATOM 6 O3 ACE 1 -5.603 0.774 -1.429 O4 ATOM 7 N4 AAA 2 -4.181 1.075 0.321 N ATOM 8 H4 AAA 2 -3.934 1.620 1.138 H1 ATOM 9 C5 AAA 2 -3.313 -0.039 -0.074 CA ATOM 10 H5 AAA 2 -3.299 -0.141 -1.161 HA ATOM 11 C6 AAA 2 -3.835 -1.371 0.523 C5 ATOM 12 O7 AAA 2 -3.307 -1.879 1.508 O2 ATOM 13 CT8 AAA 2 -1.862 0.196 0.347 CB ATOM 14 H8 AAA 2 -1.264 -0.666 0.048 HB1 ATOM 15 H8 AAA 2 -1.783 0.267 1.433 HB2 ATOM 16 CT9 AAA 2 -1.254 1.463 -0.267 CG ATOM 17 H9 AAA 2 -1.765 2.336 0.140 HG1 ATOM 18 H9 AAA 2 -1.435 1.501 -1.339 HG2 ATOM 19 C10 AAA 2 0.239 1.593 0.045 CD ATOM 20 H10 AAA 2 0.349 1.581 1.130 HD ATOM 21 CT11 AAA 2 0.797 2.928 -0.467 CE ATOM 22 H11 AAA 2 0.229 3.747 -0.026 HE1 ATOM 23 H11 AAA 2 0.688 3.042 -1.545 HE2 ATOM 24 N12 AAA 2 2.240 3.116 -0.060 NZ ATOM 25 H12 AAA 2 2.334 3.077 0.939 HZ1 ATOM 26 H12 AAA 2 2.560 4.018 -0.367 HZ2 ATOM 27 H12 AAA 2 2.839 2.424 -0.471 HZ3 ATOM 28 O13 AAA 2 0.958 0.434 -0.464 O18 ATOM 29 C14 AAA 2 1.241 0.331 -1.849 C22 ATOM 30 H14 AAA 2 1.757 1.252 -2.149 H22 ATOM 31 O15 AAA 2 0.090 0.208 -2.661 O13 ATOM 32 C16 AAA 2 0.351 0.298 -4.070 C21 ATOM 33 H16 AAA 2 0.915 1.212 -4.267 H21 ATOM 34 CT17 AAA 2 -1.013 0.415 -4.780 C32 ATOM 35 H17 AAA 2 -1.529 1.306 -4.419 H32 ATOM 36 H17 AAA 2 -1.651 -0.432 -4.529 H6 ATOM 37 O18 AAA 2 -0.883 0.503 -6.200 O17 ATOM 38 H18 AAA 2 -0.381 1.319 -6.385 H17 ATOM 39 C19 AAA 2 1.206 -0.935 -4.460 C19 ATOM 40 H19 AAA 2 1.496 -0.834 -5.507 H19 ATOM 41 O20 AAA 2 0.454 -2.149 -4.325 O15 ATOM 42 H20 AAA 2 0.111 -2.165 -3.414 H15 ATOM 43 C21 AAA 2 2.492 -0.968 -3.603 C18 ATOM 44 H21 AAA 2 3.082 -0.085 -3.860 H18 ATOM 45 O22 AAA 2 3.284 -2.124 -3.909 O14 ATOM 46 H22 AAA 2 4.160 -1.967 -3.512 H14 ATOM 47 C23 AAA 2 2.148 -0.894 -2.097 C20 ATOM 48 H23 AAA 2 1.601 -1.788 -1.795 H20 ATOM 49 O24 AAA 2 3.326 -0.795 -1.294 O16 ATOM 50 H24 AAA 2 3.683 0.106 -1.412 H16 ATOM 51 N25 NME 3 -4.910 -1.875 -0.133 N10 ATOM 52 H25 NME 3 -5.263 -1.381 -0.942 H10 ATOM 53 CT26 NME 3 -5.611 -3.068 0.315 CT2 ATOM 54 H26 NME 3 -6.446 -3.279 -0.353 H2 ATOM 55 H26 NME 3 -4.950 -3.936 0.313 H2 ATOM 56 H26 NME 3 -6.010 -2.934 1.321 H2 TER ATOM 1 CT1 ACE 1 -6.211 2.445 0.191 CT1 ATOM 2 H1 ACE 1 -7.084 2.615 -0.439 H1 ATOM 3 H1 ACE 1 -5.658 3.382 0.270 H1 ATOM 4 H1 ACE 1 -6.555 2.165 1.187 H1 ATOM 5 C2 ACE 1 -5.324 1.360 -0.386 C3 ATOM 6 O3 ACE 1 -5.603 0.774 -1.429 O4 ATOM 7 N4 AAA 2 -4.181 1.075 0.321 N ATOM 8 H4 AAA 2 -3.941 1.611 1.146 H1 ATOM 9 C5 AAA 2 -3.313 -0.039 -0.074 CA ATOM 10 H5 AAA 2 -3.300 -0.142 -1.161 HA ATOM 11 C6 AAA 2 -3.835 -1.371 0.523 C5 ATOM 12 O7 AAA 2 -3.307 -1.879 1.508 O2 ATOM 13 CT8 AAA 2 -1.862 0.196 0.347 CB ATOM 14 H8 AAA 2 -1.267 -0.668 0.052 HB1 ATOM 15 H8 AAA 2 -1.784 0.269 1.433 HB2 ATOM 16 CT9 AAA 2 -1.254 1.463 -0.267 CG ATOM 17 H9 AAA 2 -1.773 2.341 0.120 HG1 ATOM 18 H9 AAA 2 -1.401 1.469 -1.347 HG2 ATOM 19 C10 AAA 2 0.239 1.593 0.045 CD ATOM 20 H10 AAA 2 0.382 1.502 1.124 HD ATOM 21 CT11 AAA 2 0.797 2.928 -0.467 CE ATOM 22 H11 AAA 2 0.223 3.756 -0.051 HE1 ATOM 23 H11 AAA 2 0.715 2.993 -1.552 HE2 ATOM 24 N12 AAA 2 2.240 3.116 -0.060 NZ ATOM 25 H12 AAA 2 2.333 3.076 0.942 HZ1 ATOM 26 H12 AAA 2 2.563 4.020 -0.359 HZ2 ATOM 27 H12 AAA 2 2.829 2.417 -0.476 HZ3 ATOM 28 O13 AAA 2 0.855 0.479 -0.648 O18 ATOM 29 C14 AAA 2 2.133 0.059 -0.210 C22 ATOM 30 H14 AAA 2 2.332 0.538 0.761 H22 ATOM 31 O15 AAA 2 3.161 0.482 -1.085 O13 ATOM 32 C16 AAA 2 4.496 0.201 -0.630 C21 ATOM 33 H16 AAA 2 4.621 0.613 0.374 H21 ATOM 34 CT17 AAA 2 5.470 0.936 -1.575 C32 ATOM 35 H17 AAA 2 5.262 2.006 -1.544 H32 ATOM 36 H17 AAA 2 5.313 0.622 -2.607 H6 ATOM 37 O18 AAA 2 6.838 0.724 -1.221 O17 ATOM 38 H18 AAA 2 6.955 1.123 -0.338 H17 ATOM 39 C19 AAA 2 4.649 -1.338 -0.585 C19 ATOM 40 H19 AAA 2 5.631 -1.578 -0.174 H19 ATOM 41 O20 AAA 2 4.566 -1.900 -1.903 O15 ATOM 42 H20 AAA 2 3.775 -1.513 -2.318 H15 ATOM 43 C21 AAA 2 3.572 -1.933 0.350 C18 ATOM 44 H21 AAA 2 3.759 -1.544 1.354 H18 ATOM 45 O22 AAA 2 3.685 -3.362 0.410 O14 ATOM 46 H22 AAA 2 4.500 -3.553 0.909 H14 ATOM 47 C23 AAA 2 2.159 -1.481 -0.080 C20 ATOM 48 H23 AAA 2 1.905 -1.912 -1.050 H20 ATOM 49 O24 AAA 2 1.180 -1.891 0.879 O16 ATOM 50 H24 AAA 2 1.318 -1.333 1.668 H16 ATOM 51 N25 NME 3 -4.910 -1.875 -0.133 N10 ATOM 52 H25 NME 3 -5.266 -1.380 -0.941 H10 ATOM 53 CT26 NME 3 -5.611 -3.068 0.315 CT2 ATOM 54 H26 NME 3 -6.447 -3.279 -0.352 H2 ATOM 55 H26 NME 3 -4.951 -3.936 0.312 H2 ATOM 56 H26 NME 3 -6.009 -2.934 1.322 H2 TER ATOM 1 CT1 ACE 1 -6.216 2.472 0.152 CT1 ATOM 2 H1 ACE 1 -7.098 2.608 -0.474 H1 ATOM 3 H1 ACE 1 -5.667 3.414 0.181 H1 ATOM 4 H1 ACE 1 -6.545 2.237 1.164 H1 ATOM 5 C2 ACE 1 -5.324 1.360 -0.386 C3 ATOM 6 O3 ACE 1 -5.603 0.774 -1.429 O4 ATOM 7 N4 AAA 2 -4.181 1.075 0.321 N ATOM 8 H4 AAA 2 -3.934 1.617 1.140 H1 ATOM 9 C5 AAA 2 -3.313 -0.039 -0.074 CA ATOM 10 H5 AAA 2 -3.300 -0.142 -1.161 HA ATOM 11 C6 AAA 2 -3.835 -1.371 0.523 C5 ATOM 12 O7 AAA 2 -3.307 -1.879 1.508 O2 ATOM 13 CT8 AAA 2 -1.862 0.196 0.347 CB ATOM 14 H8 AAA 2 -1.262 -0.667 0.055 HB1 ATOM 15 H8 AAA 2 -1.785 0.270 1.433 HB2 ATOM 16 CT9 AAA 2 -1.254 1.463 -0.267 CG ATOM 17 H9 AAA 2 -1.773 2.341 0.118 HG1 ATOM 18 H9 AAA 2 -1.398 1.468 -1.348 HG2 ATOM 19 C10 AAA 2 0.239 1.593 0.045 CD ATOM 20 H10 AAA 2 0.382 1.496 1.123 HD ATOM 21 CT11 AAA 2 0.797 2.928 -0.467 CE ATOM 22 H11 AAA 2 0.222 3.757 -0.054 HE1 ATOM 23 H11 AAA 2 0.714 2.991 -1.552 HE2 ATOM 24 N12 AAA 2 2.240 3.116 -0.060 NZ ATOM 25 H12 AAA 2 2.319 3.118 0.943 HZ1 ATOM 26 H12 AAA 2 2.574 4.002 -0.396 HZ2 ATOM 27 H12 AAA 2 2.826 2.391 -0.433 HZ3 ATOM 28 O13 AAA 2 0.858 0.494 -0.662 O18 ATOM 29 C14 AAA 2 2.108 0.027 -0.196 C22 ATOM 30 H14 AAA 2 2.271 0.481 0.791 H22 ATOM 31 O15 AAA 2 3.211 0.449 -0.983 O13 ATOM 32 C16 AAA 2 3.314 -0.061 -2.329 C21 ATOM 33 H16 AAA 2 4.303 0.238 -2.682 H21 ATOM 34 CT17 AAA 2 2.292 0.659 -3.249 C32 ATOM 35 H17 AAA 2 2.313 1.728 -3.034 H32 ATOM 36 H17 AAA 2 1.271 0.336 -3.063 H6 ATOM 37 O18 AAA 2 2.586 0.480 -4.636 O17 ATOM 38 H18 AAA 2 3.398 0.988 -4.815 H17 ATOM 39 C19 AAA 2 3.299 -1.615 -2.270 C19 ATOM 40 H19 AAA 2 4.207 -1.890 -1.732 H19 ATOM 41 O20 AAA 2 3.395 -2.232 -3.559 O15 ATOM 42 H20 AAA 2 4.230 -1.919 -3.955 H15 ATOM 43 C21 AAA 2 2.122 -2.188 -1.450 C18 ATOM 44 H21 AAA 2 2.297 -3.254 -1.299 H18 ATOM 45 O22 AAA 2 0.873 -2.065 -2.138 O14 ATOM 46 H22 AAA 2 0.607 -1.129 -2.075 H14 ATOM 47 C23 AAA 2 2.073 -1.511 -0.062 C20 ATOM 48 H23 AAA 2 1.150 -1.784 0.453 H20 ATOM 49 O24 AAA 2 3.161 -1.935 0.761 O16 ATOM 50 H24 AAA 2 3.129 -1.390 1.569 H16 ATOM 51 N25 NME 3 -4.910 -1.875 -0.133 N10 ATOM 52 H25 NME 3 -5.266 -1.379 -0.940 H10 ATOM 53 CT26 NME 3 -5.611 -3.068 0.315 CT2 ATOM 54 H26 NME 3 -6.446 -3.280 -0.353 H2 ATOM 55 H26 NME 3 -4.950 -3.936 0.315 H2 ATOM 56 H26 NME 3 -6.011 -2.933 1.321 H2 TER ATOM 1 CT1 ACE 1 -6.211 2.445 0.191 CT1 ATOM 2 H1 ACE 1 -7.085 2.615 -0.438 H1 ATOM 3 H1 ACE 1 -5.658 3.382 0.270 H1 ATOM 4 H1 ACE 1 -6.554 2.165 1.187 H1 ATOM 5 C2 ACE 1 -5.324 1.360 -0.386 C3 ATOM 6 O3 ACE 1 -5.603 0.774 -1.429 O4 ATOM 7 N4 AAA 2 -4.181 1.075 0.321 N ATOM 8 H4 AAA 2 -3.938 1.612 1.145 H1 ATOM 9 C5 AAA 2 -3.313 -0.039 -0.074 CA ATOM 10 H5 AAA 2 -3.300 -0.141 -1.161 HA ATOM 11 C6 AAA 2 -3.835 -1.371 0.523 C5 ATOM 12 O7 AAA 2 -3.307 -1.879 1.508 O2 ATOM 13 CT8 AAA 2 -1.862 0.196 0.347 CB ATOM 14 H8 AAA 2 -1.265 -0.667 0.053 HB1 ATOM 15 H8 AAA 2 -1.784 0.268 1.433 HB2 ATOM 16 CT9 AAA 2 -1.254 1.463 -0.267 CG ATOM 17 H9 AAA 2 -1.773 2.341 0.119 HG1 ATOM 18 H9 AAA 2 -1.398 1.468 -1.348 HG2 ATOM 19 C10 AAA 2 0.239 1.593 0.045 CD ATOM 20 H10 AAA 2 0.378 1.498 1.124 HD ATOM 21 CT11 AAA 2 0.797 2.928 -0.467 CE ATOM 22 H11 AAA 2 0.222 3.756 -0.052 HE1 ATOM 23 H11 AAA 2 0.716 2.991 -1.552 HE2 ATOM 24 N12 AAA 2 2.240 3.116 -0.060 NZ ATOM 25 H12 AAA 2 2.332 3.062 0.940 HZ1 ATOM 26 H12 AAA 2 2.554 4.026 -0.347 HZ2 ATOM 27 H12 AAA 2 2.838 2.432 -0.486 HZ3 ATOM 28 O13 AAA 2 0.876 0.505 -0.662 O18 ATOM 29 C14 AAA 2 2.041 -0.055 -0.087 C22 ATOM 30 H14 AAA 2 2.314 0.576 0.770 H22 ATOM 31 O15 AAA 2 3.176 -0.002 -0.936 O13 ATOM 32 C16 AAA 2 3.154 -0.797 -2.139 C21 ATOM 33 H16 AAA 2 4.165 -0.744 -2.546 H21 ATOM 34 CT17 AAA 2 2.227 -0.132 -3.193 C32 ATOM 35 H17 AAA 2 2.403 0.945 -3.194 H32 ATOM 36 H17 AAA 2 1.174 -0.263 -2.957 H6 ATOM 37 O18 AAA 2 2.466 -0.624 -4.514 O17 ATOM 38 H18 AAA 2 3.344 -0.296 -4.780 H17 ATOM 39 C19 AAA 2 2.893 -2.278 -1.745 C19 ATOM 40 H19 AAA 2 3.762 -2.577 -1.157 H19 ATOM 41 O20 AAA 2 2.847 -3.162 -2.870 O15 ATOM 42 H20 AAA 2 3.713 -3.093 -3.315 H15 ATOM 43 C21 AAA 2 1.666 -2.463 -0.823 C18 ATOM 44 H21 AAA 2 1.679 -3.484 -0.439 H18 ATOM 45 O22 AAA 2 0.433 -2.301 -1.528 O14 ATOM 46 H22 AAA 2 0.306 -1.344 -1.663 H14 ATOM 47 C23 AAA 2 1.763 -1.500 0.383 C20 ATOM 48 H23 AAA 2 0.827 -1.503 0.942 H20 ATOM 49 O24 AAA 2 2.796 -1.903 1.285 O16 ATOM 50 H24 AAA 2 2.852 -1.211 1.971 H16 ATOM 51 N25 NME 3 -4.910 -1.875 -0.133 N10 ATOM 52 H25 NME 3 -5.267 -1.377 -0.938 H10 ATOM 53 CT26 NME 3 -5.611 -3.068 0.315 CT2 ATOM 54 H26 NME 3 -6.445 -3.280 -0.354 H2 ATOM 55 H26 NME 3 -4.950 -3.936 0.316 H2 ATOM 56 H26 NME 3 -6.011 -2.933 1.321 H2 TER ATOM 1 CT1 ACE 1 -6.211 2.445 0.191 CT1 ATOM 2 H1 ACE 1 -7.086 2.612 -0.437 H1 ATOM 3 H1 ACE 1 -5.660 3.383 0.266 H1 ATOM 4 H1 ACE 1 -6.551 2.167 1.189 H1 ATOM 5 C2 ACE 1 -5.324 1.360 -0.386 C3 ATOM 6 O3 ACE 1 -5.603 0.774 -1.429 O4 ATOM 7 N4 AAA 2 -4.181 1.075 0.321 N ATOM 8 H4 AAA 2 -3.939 1.613 1.144 H1 ATOM 9 C5 AAA 2 -3.313 -0.039 -0.074 CA ATOM 10 H5 AAA 2 -3.299 -0.141 -1.161 HA ATOM 11 C6 AAA 2 -3.835 -1.371 0.523 C5 ATOM 12 O7 AAA 2 -3.307 -1.879 1.508 O2 ATOM 13 CT8 AAA 2 -1.862 0.196 0.347 CB ATOM 14 H8 AAA 2 -1.264 -0.666 0.048 HB1 ATOM 15 H8 AAA 2 -1.783 0.267 1.433 HB2 ATOM 16 CT9 AAA 2 -1.254 1.463 -0.267 CG ATOM 17 H9 AAA 2 -1.765 2.336 0.140 HG1 ATOM 18 H9 AAA 2 -1.435 1.501 -1.339 HG2 ATOM 19 C10 AAA 2 0.239 1.593 0.045 CD ATOM 20 H10 AAA 2 0.349 1.581 1.130 HD ATOM 21 CT11 AAA 2 0.797 2.928 -0.467 CE ATOM 22 H11 AAA 2 0.229 3.747 -0.026 HE1 ATOM 23 H11 AAA 2 0.688 3.042 -1.545 HE2 ATOM 24 N12 AAA 2 2.240 3.116 -0.060 NZ ATOM 25 H12 AAA 2 2.334 3.077 0.939 HZ1 ATOM 26 H12 AAA 2 2.560 4.018 -0.367 HZ2 ATOM 27 H12 AAA 2 2.839 2.423 -0.470 HZ3 ATOM 28 O13 AAA 2 0.958 0.434 -0.465 O18 ATOM 29 C14 AAA 2 1.243 0.333 -1.849 C22 ATOM 30 H14 AAA 2 1.763 1.253 -2.146 H22 ATOM 31 O15 AAA 2 0.094 0.214 -2.664 O13 ATOM 32 C16 AAA 2 0.358 0.306 -4.072 C21 ATOM 33 H16 AAA 2 0.925 1.219 -4.266 H21 ATOM 34 CT17 AAA 2 -1.003 0.429 -4.785 C32 ATOM 35 H17 AAA 2 -1.518 1.321 -4.424 H32 ATOM 36 H17 AAA 2 -1.644 -0.417 -4.538 H6 ATOM 37 O18 AAA 2 -0.869 0.519 -6.204 O17 ATOM 38 H18 AAA 2 -0.365 1.334 -6.387 H17 ATOM 39 C19 AAA 2 1.211 -0.928 -4.463 C19 ATOM 40 H19 AAA 2 1.504 -0.826 -5.508 H19 ATOM 41 O20 AAA 2 0.455 -2.141 -4.331 O15 ATOM 42 H20 AAA 2 0.109 -2.157 -3.421 H15 ATOM 43 C21 AAA 2 2.495 -0.967 -3.602 C18 ATOM 44 H21 AAA 2 3.088 -0.085 -3.857 H18 ATOM 45 O22 AAA 2 3.283 -2.125 -3.908 O14 ATOM 46 H22 AAA 2 4.160 -1.971 -3.510 H14 ATOM 47 C23 AAA 2 2.147 -0.894 -2.097 C20 ATOM 48 H23 AAA 2 1.597 -1.787 -1.798 H20 ATOM 49 O24 AAA 2 3.324 -0.800 -1.291 O16 ATOM 50 H24 AAA 2 3.684 0.100 -1.407 H16 ATOM 51 N25 NME 3 -4.910 -1.875 -0.133 N10 ATOM 52 H25 NME 3 -5.263 -1.381 -0.942 H10 ATOM 53 CT26 NME 3 -5.611 -3.068 0.315 CT2 ATOM 54 H26 NME 3 -6.446 -3.279 -0.353 H2 ATOM 55 H26 NME 3 -4.950 -3.936 0.313 H2 ATOM 56 H26 NME 3 -6.010 -2.934 1.321 H2 END