Hi Daniel,
thanks for your prompt explanation/solution !
I think that it is a good idea that cpptraj hbond routine
has the capability of determining also more "exotic" hbonds
than those traditional "FON based". What I do not understand it
why the switch between traditional(FON) and more general(All atoms)
behaviour
should be dependend on the fact if I define just mask or donormask or
acceptormask
or donor/acceptor mask.
For example I think that there are lot of users who usually like to
determine just
INTER-molecular hydrogen bonds between some receptor/s and their ligand/s
(it was also my case).
So they have to use donormask+acceptormask but the most of them are still
looking just
for the traditional "FON" h-bonds. So in my opinion the default should be
here the
actual automatic ("FON") search for all the mask/donormask/acceptormask
combinations
(1,2,3,4) and the switching to more general search should be realized
using i) some additional
flag, something like flag "ALL" here:
hbond donormask :227-786 acceptormask :1-226 out nhb.dat avgout avghb.dat
ALL
or ii) using the explicit element list as the part of the
donor/acceptormask as you
suggested to me e.g.
hbond donormask :227-786.F=,O=,N=,X=,Y= acceptormask :1-226.F=,O=,N=,X=,Y=
out nhb.dat avgout avghb.dat
But this is just my opinion and maybe there are some serious reasons why
the switching
between the "FON" and more general h-bond search was done through "mask"
dependecy.
But anyway thank you once again very much for solution.
Best wishes,
Marek
Dne Sun, 02 Dec 2012 06:12:02 +0100 Daniel Roe <daniel.r.roe.gmail.com>
napsal/-a:
> Hi,
>
> I think that there may be some confusion as to when hydrogen bonding
> atoms are determined automatically using the "FON" criterion. The
> manual states:
>
> "Search for hydrogen bond donor and acceptor atoms in the region
> specified by <mask> (all solute atoms if no mask specified), following
> the simplistic criterion that “hydrogen bonds are FON”, i.e.,
> hydrogens bonded to F, O, and N atoms are considered. Hydrogen bonding
> atoms can also be specified with the donormask and/or acceptormask
> keywords:"
>
> It then goes on to list 4 possible mask combinations:
>
> 1. If just <mask> is specified donors and acceptors will be
> automatically determined from <mask>.
> 2. If donormask is specified donors will be determined from <dmask>
> (only atoms bonded to hydrogen will be considered valid). Acceptors
> will be automatically determined from <mask>.
> 3. If acceptormask is specified acceptors will be determined from
> <amask>. Donors will be automatically determined from <mask>.
> 4. If both acceptormask and donormask are specified only <amask> and
> <dmask> will be used; no searching will occur in <mask>.
>
> The crucial point here (and it certainly should be more clear) is that
> the "FON" criterion is only applied when hbond atoms are
> "automatically determined". So for example, in case 2 where the
> 'donormask' keyword is used, if I were to use the command 'hbond
> donormask :227-786 :1-226', all atoms bonded to hydrogen (not just
> "FON") in residues 227 to 786 would be considered donors, while
> acceptors would be automatically determined from :1-226 using the
> "FON" criterion. This allows the code to be more versatile when
> looking for non-traditional types of bonding. In your case (4), no
> automatic determination is being used, so all atoms bonded to hydrogen
> in mask :227-786 are considered potential donors and all atoms in mask
> :1-226 are considered potential acceptors. You can eliminate atoms you
> don't want as potential donors/acceptors through slight modifications
> of your existing masks, e.g.
>
> hbond donormask :227-786.F=,O=,N= acceptormask :1-226.F=,O=,N= out
> nhb.dat avgout avghb.dat
>
> The manual should certainly be more clear in this respect; I try to be
> as descriptive as possible but since I know the code what seems clear
> to me can be confusing for everyone else. Hopefully this clears things
> up a bit! Let me know if you have any more questions.
>
> -Dan
>
> 2012/12/1 Marek Maly <marek.maly.ujep.cz>:
>> Hello all,
>>
>> I just tried to do hbond analysis of my system using hbond action
>> of cpptraj.
>>
>> my command was:
>>
>> hbond donormask :227-786 acceptormask :1-226 out nhb.dat avgout
>> avghb.dat
>>
>>
>> Between many good results I found nonsenses like:
>>
>> G1X_219.H44 REP_425.H2 REP_425.C2 14 0.1400
>> 2.8865 145.3337
>> G1X_133.H44 REP_229.H2 REP_229.C2 19 0.1900
>> 2.8719 148.6473
>>
>> etc. see below the full list of hbonds from file avghb.dat.
>>
>> I am just curious what I am doing wrong that I am obtaining results
>> where
>> between
>> h-bond donors I have "C" atoms and between acceptors I have "H" which
>> are
>> both nonsenses.
>>
>> In the manual there is clearly written :
>>
>> -----------------------------------------------
>> Determine hydrogen bonds (currently only solute-solute). Search for
>> hydrogen bond donor
>>
>> and acceptor atoms in the region specified by <mask> (all solute atoms if
>> no mask specified),
>>
>> following the simplistic criterion that "hydrogen bonds are FON", i.e.,
>> hydrogens bonded to
>>
>> F, O, and N atoms are considered.
>>
>> ------------------------------------------------
>>
>> So I don't understand why I have such nonsenses in my avghb.dat file.
>>
>> I am using AmberTools12 with patches (1-24).
>>
>> Thanks in advance for any comment/advice !
>>
>> Best wishes,
>>
>> Marek
>>
>>
>> #Acceptor DonorH Donor Frames Frac
>> AvgDist AvgAng
>> G1X_138.O4 REP_228.H6O REP_228.O6 87 0.8700
>> 2.7973 160.1223
>> G1X_216.O4 REP_425.H22 REP_425.N2 42 0.4200
>> 2.8109 149.8020
>> G1X_6.O4 ENP_277.H22 ENP_277.N2 39 0.3900
>> 2.8324 156.7381
>> G1X_8.O4 ENP_277.H21 ENP_277.N2 38 0.3800
>> 2.8190 160.6794
>> G1X_59.O4 ENP_782.H21 ENP_782.N2 38 0.3800
>> 2.8502 160.2312
>> G1X_207.O4 ENP_422.H6O ENP_422.O6 37 0.3700
>> 2.8016 157.6085
>> G1X_57.O4 ENP_782.H22 ENP_782.N2 36 0.3600
>> 2.8703 149.7297
>> G1X_115.O4 REP_725.H22 REP_725.N2 34 0.3400
>> 2.8560 155.6458
>> G1X_187.O4 ENP_407.H1O ENP_407.O1 33 0.3300
>> 2.7506 161.8853
>> G1X_135.O4 REP_228.H23 REP_228.N2 32 0.3200
>> 2.8525 152.6063
>> STG_1.O5 STP_616.H21 STP_616.N2 30 0.3000
>> 2.8540 160.7526
>> G1X_216.O4 REP_425.H23 REP_425.N2 29 0.2900
>> 2.8325 153.6285
>> G1X_115.O4 REP_725.H23 REP_725.N2 29 0.2900
>> 2.8660 153.9251
>> G1X_206.O4 ENP_422.H6O ENP_422.O6 24 0.2400
>> 2.8204 159.3710
>> STG_114.O5 REP_725.H21 REP_725.N2 24 0.2400
>> 2.8570 150.4524
>> STG_114.O5 REP_725.H23 REP_725.N2 24 0.2400
>> 2.8479 152.0896
>> G1X_8.O4 ENP_277.H23 ENP_277.N2 23 0.2300
>> 2.8566 157.5730
>> G1X_191.O4 ENP_407.H23 ENP_407.N2 23 0.2300
>> 2.8238 146.3313
>> G1X_6.O4 ENP_277.H21 ENP_277.N2 22 0.2200
>> 2.8515 154.1658
>> G1X_56.O4 ENP_782.H23 ENP_782.N2 21 0.2100
>> 2.8204 150.2353
>> G1X_218.O4 REP_425.H23 REP_425.N2 20 0.2000
>> 2.8818 148.5322
>> G1X_133.H44 REP_229.H2 REP_229.C2 19 0.1900
>> 2.8719 148.6473
>> G1X_190.O4 ENP_407.H23 ENP_407.N2 18 0.1800
>> 2.8352 153.4815
>> ENG_226.O4 ENP_567.H21 ENP_567.N2 18 0.1800
>> 2.8036 153.5013
>> G1X_55.O4 ENP_782.H23 ENP_782.N2 18 0.1800
>> 2.8960 152.7882
>> G1X_190.O4 ENP_407.H21 ENP_407.N2 17 0.1700
>> 2.8277 150.1391
>> G1X_185.O4 ENP_557.H21 ENP_557.N2 17 0.1700
>> 2.8606 159.1910
>> G1X_191.O4 ENP_407.H22 ENP_407.N2 16 0.1600
>> 2.8295 151.6800
>> G1X_217.O4 REP_425.H21 REP_425.N2 16 0.1600
>> 2.8363 143.9980
>> G1X_135.O4 REP_228.H22 REP_228.N2 15 0.1500
>> 2.8219 157.8626
>> STG_1.O5 ENP_277.H22 ENP_277.N2 14 0.1400
>> 2.8028 146.1320
>> G1X_189.O4 ENP_407.H21 ENP_407.N2 14 0.1400
>> 2.8847 152.5929
>> G1X_191.O4 ENP_407.H21 ENP_407.N2 14 0.1400
>> 2.8629 147.1485
>> G1X_190.O4 ENP_407.H22 ENP_407.N2 14 0.1400
>> 2.8879 151.1340
>> G1X_219.H44 REP_425.H2 REP_425.C2 14 0.1400
>> 2.8865 145.3337
>> G1X_217.O4 REP_425.H23 REP_425.N2 14 0.1400
>> 2.8382 146.0287
>> G1X_224.O4 ENP_567.H23 ENP_567.N2 14 0.1400
>> 2.8439 152.2691
>> G1X_225.O4 ENP_567.H22 ENP_567.N2 14 0.1400
>> 2.8235 144.8975
>> G1X_216.O4 REP_425.H21 REP_425.N2 13 0.1300
>> 2.7864 153.8071
>> G1X_184.O4 ENP_557.H23 ENP_557.N2 13 0.1300
>> 2.8542 155.1914
>> G1X_225.O4 ENP_567.H21 ENP_567.N2 13 0.1300
>> 2.8821 156.4599
>> G1X_117.H44 REP_725.H2 REP_725.C2 13 0.1300
>> 2.8588 139.4997
>> G1X_59.O4 ENP_782.H22 ENP_782.N2 13 0.1300
>> 2.8208 154.5699
>> G1X_224.O4 ENP_567.H21 ENP_567.N2 12 0.1200
>> 2.8328 151.5254
>> STG_114.O4 REP_725.H23 REP_725.N2 12 0.1200
>> 2.8134 141.9386
>> G1X_56.O4 ENP_782.H22 ENP_782.N2 12 0.1200
>> 2.8344 156.8959
>> G1X_134.H41 REP_228.H3 REP_228.C3 11 0.1100
>> 2.9179 143.5111
>> G1X_135.O4 REP_228.H21 REP_228.N2 11 0.1100
>> 2.8479 160.8926
>> G1X_186.O4 ENP_557.H21 ENP_557.N2 11 0.1100
>> 2.8842 150.6540
>> ENG_226.O4 ENP_567.H22 ENP_567.N2 11 0.1100
>> 2.8757 147.9778
>> STG_114.O4 REP_725.H21 REP_725.N2 11 0.1100
>> 2.8002 144.6594
>> G1X_59.O4 ENP_782.H23 ENP_782.N2 11 0.1100
>> 2.8692 154.9701
>> G1X_189.O4 ENP_407.H22 ENP_407.N2 10 0.1000
>> 2.8429 150.4878
>> G1X_136.O4 REP_228.H23 REP_228.N2 9 0.0900
>> 2.8381 145.9468
>> G1X_56.O4 ENP_782.H21 ENP_782.N2 9 0.0900
>> 2.8617 149.8705
>> G1X_57.O4 ENP_782.H23 ENP_782.N2 9 0.0900
>> 2.8552 149.6343
>> G1X_79.H41 REP_785.H2 REP_785.C2 9 0.0900
>> 2.8602 148.9466
>> G1X_218.O4 REP_425.H21 REP_425.N2 8 0.0800
>> 2.8451 146.2048
>> G1X_217.O4 REP_425.H22 REP_425.N2 8 0.0800
>> 2.8400 145.5041
>> G1X_185.O4 ENP_557.H23 ENP_557.N2 8 0.0800
>> 2.8433 157.5394
>> ENG_226.O4 ENP_567.H23 ENP_567.N2 8 0.0800
>> 2.8626 156.7337
>> G1X_224.O4 ENP_567.H22 ENP_567.N2 8 0.0800
>> 2.8393 151.4014
>> G1X_55.O4 ENP_782.H21 ENP_782.N2 8 0.0800
>> 2.8327 152.5965
>> G1X_6.O4 ENP_277.H23 ENP_277.N2 7 0.0700
>> 2.9173 156.4678
>> ENG_113.O4 ENP_507.H23 ENP_507.N2 7 0.0700
>> 2.8306 144.8478
>> G1X_183.O4 ENP_557.H23 ENP_557.N2 7 0.0700
>> 2.8496 155.4603
>> G1X_57.O4 ENP_782.H21 ENP_782.N2 7 0.0700
>> 2.8596 147.8580
>> G1X_58.O4 ENP_782.H21 ENP_782.N2 7 0.0700
>> 2.8201 153.2181
>> G1X_58.O4 ENP_782.H22 ENP_782.N2 7 0.0700
>> 2.8486 148.1241
>> STG_1.O5 ENP_277.H23 ENP_277.N2 6 0.0600
>> 2.7924 138.6370
>> G1X_194.H41 ENP_407.H2 ENP_407.C2 6 0.0600
>> 2.8766 148.6386
>> G1X_201.H44 ENP_422.H1 ENP_422.C1 6 0.0600
>> 2.9392 150.1984
>> G1X_225.O4 ENP_567.H23 ENP_567.N2 6 0.0600
>> 2.8174 147.6536
>> G1X_23.H42 REP_640.H2 REP_640.C2 6 0.0600
>> 2.9148 151.1063
>> G1X_5.H43 ENP_277.H2 ENP_277.C2 5 0.0500
>> 2.8883 142.9900
>> G1X_6.H42 ENP_277.H2 ENP_277.C2 5 0.0500
>> 2.8529 147.8073
>> STG_1.O5 ENP_277.H21 ENP_277.N2 5 0.0500
>> 2.8249 140.8118
>> G1X_8.O4 ENP_277.H22 ENP_277.N2 5 0.0500
>> 2.9259 158.3869
>> G1X_189.O4 ENP_407.H23 ENP_407.N2 5 0.0500
>> 2.8751 148.8144
>> G1X_219.H41 REP_425.H2 REP_425.C2 5 0.0500
>> 2.9393 154.3756
>> G1X_110.H41 ENP_507.H2 ENP_507.C2 5 0.0500
>> 2.9030 152.5587
>> ENG_113.O4 ENP_507.H21 ENP_507.N2 5 0.0500
>> 2.8821 153.8024
>> G1X_224.H42 ENP_567.H2 ENP_567.C2 5 0.0500
>> 2.8485 142.3224
>> G1X_55.H43 ENP_782.H1 ENP_782.C1 5 0.0500
>> 2.9152 141.4954
>> G1X_60.O4 ENP_782.H21 ENP_782.N2 5 0.0500
>> 2.8195 141.5901
>> G1X_78.H41 REP_785.H4 REP_785.C4 5 0.0500
>> 2.9435 145.1125
>> G1X_138.H42 REP_228.H2 REP_228.C2 4 0.0400
>> 2.9343 141.9311
>> G1X_193.H44 ENP_407.H2 ENP_407.C2 4 0.0400
>> 2.9144 140.1588
>> G1X_192.O4 ENP_407.H21 ENP_407.N2 4 0.0400
>> 2.8333 143.5108
>> G1X_212.H43 REP_423.H3 REP_423.C3 4 0.0400
>> 2.9220 144.3294
>> G1X_203.H41 REP_423.H2 REP_423.C2 4 0.0400
>> 2.9299 152.8167
>> G1X_214.H42 REP_424.H4 REP_424.C4 4 0.0400
>> 2.9019 150.0284
>> G1X_220.H41 REP_425.H2 REP_425.C2 4 0.0400
>> 2.9438 140.9693
>> G1X_112.H42 ENP_507.H2 ENP_507.C2 4 0.0400
>> 2.8785 142.1918
>> G1X_112.O4 ENP_507.H23 ENP_507.N2 4 0.0400
>> 2.9006 154.0961
>> G1X_185.H41 ENP_557.H2 ENP_557.C2 4 0.0400
>> 2.8967 148.3091
>> G1X_186.H44 ENP_557.H2 ENP_557.C2 4 0.0400
>> 2.9428 137.7996
>> G1X_223.H43 ENP_567.H2 ENP_567.C2 4 0.0400
>> 2.9343 143.7913
>> STG_1.O4 REP_615.H6O REP_615.O6 4 0.0400
>> 2.8034 152.8030
>> G1X_24.H42 REP_640.H2 REP_640.C2 4 0.0400
>> 2.9204 145.3029
>> G1X_78.H44 REP_785.H2 REP_785.C2 4 0.0400
>> 2.9480 140.8375
>> G1X_137.O4 ENP_227.H3O ENP_227.O3 3 0.0300
>> 2.8745 148.0067
>> G1X_138.H42 REP_228.H4 REP_228.C4 3 0.0300
>> 2.9488 137.8555
>> G1X_132.H41 REP_229.H4 REP_229.C4 3 0.0300
>> 2.9362 142.0507
>> G1X_192.O4 ENP_407.H23 ENP_407.N2 3 0.0300
>> 2.8966 143.2834
>> G1X_208.O4 ENP_422.H6O ENP_422.O6 3 0.0300
>> 2.8597 151.2479
>> G1X_218.O4 REP_425.H22 REP_425.N2 3 0.0300
>> 2.8661 141.7430
>> G1X_214.H43 REP_425.H5 REP_425.C5 3 0.0300
>> 2.9259 145.6026
>> G1X_183.O4 ENP_557.H21 ENP_557.N2 3 0.0300
>> 2.8476 152.6934
>> G1X_185.O4 ENP_557.H22 ENP_557.N2 3 0.0300
>> 2.9172 155.6774
>> G1X_2.O4 REP_615.H6O REP_615.O6 3 0.0300
>> 2.8982 149.1258
>> G1X_72.H43 REP_623.H4 REP_623.C4 3 0.0300
>> 2.9404 141.0281
>> G1X_72.H43 REP_623.H2 REP_623.C2 3 0.0300
>> 2.9647 142.6530
>> G1X_118.H43 REP_725.H4 REP_725.C4 3 0.0300
>> 2.9442 153.8640
>> G1X_132.H42 REP_229.H4 REP_229.C4 2 0.0200
>> 2.9860 157.2339
>> G1X_131.H43 REP_230.H1 REP_230.C1 2 0.0200
>> 2.9474 148.8138
>> G1X_129.H44 STP_231.H2 STP_231.C2 2 0.0200
>> 2.9676 143.7441
>> G1X_8.H42 ENP_277.H1 ENP_277.C1 2 0.0200
>> 2.9697 141.1607
>> G1X_5.O4 ENP_277.H21 ENP_277.N2 2 0.0200
>> 2.8678 156.9517
>> G1X_7.H43 ENP_277.H21 ENP_277.N2 2 0.0200
>> 2.8553 149.0550
>> G1X_7.O4 ENP_277.H21 ENP_277.N2 2 0.0200
>> 2.9557 147.8441
>> G1X_10.H41 ENP_277.H3 ENP_277.C3 2 0.0200
>> 2.9394 151.2702
>> G1X_194.H44 ENP_407.H4 ENP_407.C4 2 0.0200
>> 2.9554 140.5609
>> G1X_194.H42 ENP_407.H2 ENP_407.C2 2 0.0200
>> 2.8486 142.1221
>> G1X_192.O4 ENP_407.H22 ENP_407.N2 2 0.0200
>> 2.8875 151.1514
>> G1X_210.H43 ENP_422.H4 ENP_422.C4 2 0.0200
>> 2.9251 146.6169
>> G1X_198.H41 ENP_422.H61 ENP_422.C6 2 0.0200
>> 2.9080 141.4081
>> G1X_209.H43 ENP_422.H62 ENP_422.C6 2 0.0200
>> 2.9601 145.6356
>> G1X_208.H41 ENP_422.H6O ENP_422.O6 2 0.0200
>> 2.8392 141.2193
>> G1X_210.H42 ENP_422.H2 ENP_422.C2 2 0.0200
>> 2.9382 139.2229
>> G1X_202.H41 ENP_422.H3 ENP_422.C3 2 0.0200
>> 2.9580 144.4156
>> G1X_211.H42 REP_423.H1 REP_423.C1 2 0.0200
>> 2.8951 138.7035
>> G1X_218.H44 REP_424.H3 REP_424.C3 2 0.0200
>> 2.9090 145.8876
>> G1X_220.H41 REP_425.H4 REP_425.C4 2 0.0200
>> 2.8808 141.2052
>> G1X_216.H42 REP_425.H21 REP_425.N2 2 0.0200
>> 2.9404 144.0252
>> G1X_215.H42 REP_425.H5 REP_425.C5 2 0.0200
>> 2.9644 155.0074
>> G1X_109.H41 ENP_507.H4 ENP_507.C4 2 0.0200
>> 2.8726 138.4181
>> G1X_111.H43 ENP_507.H2 ENP_507.C2 2 0.0200
>> 2.9506 147.5979
>> G1X_109.H41 REP_508.H1 REP_508.C1 2 0.0200
>> 2.9681 141.4373
>> G1X_184.H41 ENP_557.H1 ENP_557.C1 2 0.0200
>> 2.9560 158.7999
>> G1X_187.H41 ENP_557.H2 ENP_557.C2 2 0.0200
>> 2.8665 138.1859
>> G1X_183.O4 ENP_557.H22 ENP_557.N2 2 0.0200
>> 2.8962 158.0997
>> G1X_224.H42 ENP_567.H61 ENP_567.C6 2 0.0200
>> 2.9600 148.0207
>> G1X_223.O4 REP_568.H6O REP_568.O6 2 0.0200
>> 2.8649 139.1739
>> G1X_22.H42 REP_640.H4 REP_640.C4 2 0.0200
>> 2.9344 147.0263
>> G1X_22.H43 REP_640.H4 REP_640.C4 2 0.0200
>> 2.9424 143.4071
>> G1X_23.H44 REP_640.H2 REP_640.C2 2 0.0200
>> 2.9168 143.3795
>> G1X_23.H43 STP_641.H62 STP_641.C6 2 0.0200
>> 2.9184 143.4755
>> G1X_24.H42 STP_641.H62 STP_641.C6 2 0.0200
>> 2.9363 141.0970
>> G1X_116.O4 REP_725.H23 REP_725.N2 2 0.0200
>> 2.9709 147.6580
>> G1X_116.O4 REP_725.H22 REP_725.N2 2 0.0200
>> 2.8131 144.9727
>> G1X_120.O4 REP_725.H6O REP_725.O6 2 0.0200
>> 2.8582 148.1442
>> G1X_119.H41 STP_726.H1 STP_726.C1 2 0.0200
>> 2.8947 138.5106
>> G1X_210.H41 ENP_772.H62 ENP_772.C6 2 0.0200
>> 2.8713 144.2244
>> G1X_176.H43 ENP_772.H6O ENP_772.O6 2 0.0200
>> 2.6702 150.3565
>> G1X_55.H42 ENP_782.H1 ENP_782.C1 2 0.0200
>> 2.9331 139.2839
>> G1X_56.H42 ENP_782.H1 ENP_782.C1 2 0.0200
>> 2.9539 156.1363
>> G1X_58.O4 ENP_782.H23 ENP_782.N2 2 0.0200
>> 2.8666 142.8845
>> G1X_55.O4 ENP_782.H22 ENP_782.N2 2 0.0200
>> 2.8810 146.5068
>> G1X_56.H42 ENP_782.H3 ENP_782.C3 2 0.0200
>> 2.9195 141.6605
>> G1X_78.H41 REP_785.H2 REP_785.C2 2 0.0200
>> 2.9185 149.9466
>> G1X_79.H44 REP_785.H2 REP_785.C2 2 0.0200
>> 2.9818 140.5249
>> G1X_138.H44 ENP_227.H3 ENP_227.C3 1 0.0100
>> 2.9803 145.3248
>> G1X_138.O4 ENP_227.H3O ENP_227.O3 1 0.0100
>> 2.8889 141.4441
>> G1X_134.O4 REP_228.H3O REP_228.O3 1 0.0100
>> 2.6882 157.1667
>> G1X_136.O4 REP_228.H21 REP_228.N2 1 0.0100
>> 2.9456 165.6924
>> G1X_137.H41 REP_228.H21 REP_228.N2 1 0.0100
>> 2.8523 136.8234
>> G1X_137.H41 REP_228.H23 REP_228.N2 1 0.0100
>> 2.9484 138.1832
>> G1X_139.O4 REP_228.H6O REP_228.O6 1 0.0100
>> 2.7432 152.6037
>> G1X_132.H44 REP_229.H4 REP_229.C4 1 0.0100
>> 2.9863 140.3336
>> G1X_129.H44 REP_230.H3 REP_230.C3 1 0.0100
>> 2.9010 153.9989
>> G1X_130.H41 REP_230.H3 REP_230.C3 1 0.0100
>> 2.9982 161.7378
>> G1X_132.H42 REP_230.H5 REP_230.C5 1 0.0100
>> 2.9474 138.1027
>> G1X_132.H42 REP_230.H62 REP_230.C6 1 0.0100
>> 2.8914 143.5057
>> G1X_132.H41 REP_230.H1 REP_230.C1 1 0.0100
>> 2.8257 135.2723
>> G1X_129.H42 STP_231.H61 STP_231.C6 1 0.0100
>> 2.9870 152.9393
>> G1X_130.H42 STP_231.H2 STP_231.C2 1 0.0100
>> 2.9946 145.2762
>> G1X_5.H42 ENP_277.H23 ENP_277.N2 1 0.0100
>> 2.9322 152.5250
>> G1X_7.O4 ENP_277.H23 ENP_277.N2 1 0.0100
>> 2.9503 149.6252
>> G1X_10.H42 ENP_277.H3 ENP_277.C3 1 0.0100
>> 2.9844 145.9309
>> G1X_10.H43 REP_278.H2 REP_278.C2 1 0.0100
>> 2.9391 152.7238
>> G1X_4.H41 REP_278.H61 REP_278.C6 1 0.0100
>> 2.9759 138.4154
>> G1X_5.H43 REP_278.H6O REP_278.O6 1 0.0100
>> 2.7361 139.7893
>> G1X_189.H43 ENP_407.H5 ENP_407.C5 1 0.0100
>> 2.9575 149.5303
>> G1X_186.O4 ENP_407.H6O ENP_407.O6 1 0.0100
>> 2.8821 149.9446
>> G1X_187.O4 ENP_407.H6O ENP_407.O6 1 0.0100
>> 2.7379 145.9319
>> G1X_188.H44 ENP_407.H1 ENP_407.C1 1 0.0100
>> 2.9833 154.6832
>> G1X_188.O4 ENP_407.H1O ENP_407.O1 1 0.0100
>> 2.7816 154.1683
>> G1X_194.H44 ENP_407.H2 ENP_407.C2 1 0.0100
>> 2.6695 145.6622
>> G1X_210.H42 ENP_422.H4 ENP_422.C4 1 0.0100
>> 2.9620 137.8791
>> G1X_200.H43 ENP_422.H5 ENP_422.C5 1 0.0100
>> 2.9971 135.7449
>> G1X_198.H42 ENP_422.H61 ENP_422.C6 1 0.0100
>> 2.9722 150.3680
>> G1X_198.H44 ENP_422.H61 ENP_422.C6 1 0.0100
>> 2.9676 136.6354
>> G1X_200.H42 ENP_422.H61 ENP_422.C6 1 0.0100
>> 2.8532 139.6502
>> G1X_200.H43 ENP_422.H61 ENP_422.C6 1 0.0100
>> 2.9356 144.5714
>> G1X_209.H43 ENP_422.H61 ENP_422.C6 1 0.0100
>> 2.9649 142.8089
>> G1X_208.C21 ENP_422.H6O ENP_422.O6 1 0.0100
>> 2.9979 144.9728
>> G1X_210.H43 ENP_422.H2 ENP_422.C2 1 0.0100
>> 2.7815 140.5968
>> G1X_202.H44 ENP_422.H3 ENP_422.C3 1 0.0100
>> 2.9949 137.9685
>> G1X_211.H42 ENP_422.H3O ENP_422.O3 1 0.0100
>> 2.9355 139.8201
>> G1X_202.H44 REP_423.H2 REP_423.C2 1 0.0100
>> 2.7920 140.9542
>> G1X_206.O4 REP_423.H22 REP_423.N2 1 0.0100
>> 2.9240 142.9441
>> G1X_211.H42 REP_423.H5 REP_423.C5 1 0.0100
>> 2.8434 143.3010
>> G1X_202.H43 REP_423.H6O REP_423.O6 1 0.0100
>> 2.9865 137.4807
>> G1X_219.H41 REP_424.H3 REP_424.C3 1 0.0100
>> 2.9632 155.4772
>> G1X_212.H42 REP_424.H2 REP_424.C2 1 0.0100
>> 2.9707 136.2694
>> G1X_212.H43 REP_424.H2 REP_424.C2 1 0.0100
>> 2.9582 139.5816
>> G1X_217.H41 REP_424.H5 REP_424.C5 1 0.0100
>> 2.9653 138.7600
>> G1X_218.H44 REP_424.H5 REP_424.C5 1 0.0100
>> 2.9712 146.3962
>> G1X_215.H44 REP_424.H61 REP_424.C6 1 0.0100
>> 2.9764 140.6703
>> G1X_216.H42 REP_425.H23 REP_425.N2 1 0.0100
>> 2.8910 146.4750
>> G1X_218.H41 REP_425.H23 REP_425.N2 1 0.0100
>> 2.9257 148.1889
>> G1X_215.O4 REP_425.H22 REP_425.N2 1 0.0100
>> 2.9996 144.9449
>> G1X_216.H42 REP_425.H22 REP_425.N2 1 0.0100
>> 2.9309 135.1262
>> G1X_220.H43 STP_426.H62 STP_426.C6 1 0.0100
>> 2.9368 138.5329
>> G1X_171.H42 REP_453.H2 REP_453.C2 1 0.0100
>> 2.9419 148.4118
>> G1X_109.H44 ENP_507.H4 ENP_507.C4 1 0.0100
>> 2.9521 158.2529
>> G1X_110.H41 ENP_507.H4 ENP_507.C4 1 0.0100
>> 2.9313 140.6836
>> G1X_110.H44 ENP_507.H61 ENP_507.C6 1 0.0100
>> 2.9235 139.6666
>> G1X_109.H41 ENP_507.H2 ENP_507.C2 1 0.0100
>> 2.8644 140.9001
>> G1X_111.H41 ENP_507.H2 ENP_507.C2 1 0.0100
>> 2.8740 141.0866
>> G1X_111.H44 ENP_507.H2 ENP_507.C2 1 0.0100
>> 2.9480 163.0647
>> G1X_40.H41 STP_511.H6O STP_511.O6 1 0.0100
>> 2.8530 136.0278
>> G1X_185.H41 ENP_557.H4 ENP_557.C4 1 0.0100
>> 2.8638 142.5556
>> G1X_185.H43 ENP_557.H2 ENP_557.C2 1 0.0100
>> 2.9059 151.0745
>> G1X_187.H42 ENP_557.H2 ENP_557.C2 1 0.0100
>> 2.9849 140.9816
>> G1X_184.O4 ENP_557.H21 ENP_557.N2 1 0.0100
>> 2.7340 142.8646
>> G1X_187.H41 ENP_557.H21 ENP_557.N2 1 0.0100
>> 2.9348 142.3281
>> G1X_183.H43 ENP_557.H23 ENP_557.N2 1 0.0100
>> 2.9034 137.5665
>> G1X_186.O4 ENP_557.H23 ENP_557.N2 1 0.0100
>> 2.7374 147.7132
>> G1X_223.H42 ENP_567.H4 ENP_567.C4 1 0.0100
>> 2.9692 139.5496
>> G1X_223.H41 ENP_567.H4 ENP_567.C4 1 0.0100
>> 2.9039 144.4996
>> G1X_222.H42 ENP_567.H61 ENP_567.C6 1 0.0100
>> 2.8366 139.2639
>> G1X_223.H43 ENP_567.H61 ENP_567.C6 1 0.0100
>> 2.8002 135.3506
>> G1X_223.H42 ENP_567.H62 ENP_567.C6 1 0.0100
>> 2.9957 139.0913
>> ENG_226.H50 ENP_567.H1 ENP_567.C1 1 0.0100
>> 2.8304 165.4639
>> G1X_222.H43 ENP_567.H2 ENP_567.C2 1 0.0100
>> 2.8494 139.3590
>> G1X_223.H41 ENP_567.H2 ENP_567.C2 1 0.0100
>> 2.8124 137.6009
>> G1X_224.H43 ENP_567.H2 ENP_567.C2 1 0.0100
>> 2.9820 135.0527
>> ENG_226.H42 ENP_567.H21 ENP_567.N2 1 0.0100
>> 2.9933 135.9785
>> G1X_223.O4 ENP_567.H23 ENP_567.N2 1 0.0100
>> 2.9563 164.0477
>> ENG_226.H44 ENP_567.H3 ENP_567.C3 1 0.0100
>> 2.7146 139.8708
>> G1X_223.O4 ENP_567.H3O ENP_567.O3 1 0.0100
>> 2.7910 158.3827
>> G1X_223.H41 REP_568.H5 REP_568.C5 1 0.0100
>> 2.8972 151.9970
>> G1X_222.H41 REP_568.H1 REP_568.C1 1 0.0100
>> 2.8653 137.1623
>> G1X_65.O4 STP_596.H6O STP_596.O6 1 0.0100
>> 2.9523 158.4803
>> G1X_2.H42 REP_613.H4 REP_613.C4 1 0.0100
>> 2.8273 138.4437
>> G1X_2.H41 REP_613.H2 REP_613.C2 1 0.0100
>> 2.9770 135.8049
>> G1X_2.H41 REP_614.H5 REP_614.C5 1 0.0100
>> 2.9552 143.5363
>> STG_1.H43 REP_615.H61 REP_615.C6 1 0.0100
>> 2.9775 157.2087
>> G1X_2.H43 REP_615.H62 REP_615.C6 1 0.0100
>> 2.8123 138.1155
>> G1X_9.H41 REP_615.H6O REP_615.O6 1 0.0100
>> 2.7690 144.6880
>> G1X_11.H42 STP_616.H3 STP_616.C3 1 0.0100
>> 2.9104 139.1310
>> G1X_72.H42 REP_623.H2 REP_623.C2 1 0.0100
>> 2.7708 143.7878
>> G1X_71.O4 REP_624.H6O REP_624.O6 1 0.0100
>> 2.7798 139.7271
>> G1X_71.H43 REP_624.H1 REP_624.C1 1 0.0100
>> 2.9389 138.8386
>> G1X_23.H43 REP_640.H4 REP_640.C4 1 0.0100
>> 2.8123 139.0375
>> G1X_24.H42 REP_640.H4 REP_640.C4 1 0.0100
>> 2.9742 147.4721
>> G1X_24.H41 REP_640.H2 REP_640.C2 1 0.0100
>> 2.9374 145.7786
>> G1X_22.H43 REP_640.H62 REP_640.C6 1 0.0100
>> 2.9934 137.6738
>> G1X_13.H44 STP_641.H5 STP_641.C5 1 0.0100
>> 2.9882 139.6208
>> G1X_14.H41 STP_641.H5 STP_641.C5 1 0.0100
>> 2.9240 149.9368
>> G1X_13.H43 STP_641.H3 STP_641.C3 1 0.0100
>> 2.9379 146.6526
>> G1X_118.H42 REP_724.H3 REP_724.C3 1 0.0100
>> 2.8800 136.3067
>> G1X_117.O4 REP_724.H3O REP_724.O3 1 0.0100
>> 2.9298 135.5613
>> STG_114.H42 REP_725.H3 REP_725.C3 1 0.0100
>> 2.8929 137.6508
>> G1X_117.O4 REP_725.H2 REP_725.C2 1 0.0100
>> 2.9873 160.5861
>> G1X_118.H41 REP_725.H2 REP_725.C2 1 0.0100
>> 2.9494 135.6350
>> STG_114.H44 REP_725.H21 REP_725.N2 1 0.0100
>> 2.9743 141.2441
>> STG_114.H51 REP_725.H23 REP_725.N2 1 0.0100
>> 2.9001 138.1636
>> G1X_118.H41 REP_725.H61 REP_725.C6 1 0.0100
>> 2.9388 139.5966
>> G1X_119.H42 REP_725.H61 REP_725.C6 1 0.0100
>> 2.9776 147.9630
>> G1X_119.H42 STP_726.H1 STP_726.C1 1 0.0100
>> 2.9915 138.0278
>> G1X_176.H41 ENP_772.H4 ENP_772.C4 1 0.0100
>> 2.9644 138.8260
>> G1X_175.H41 ENP_772.H2 ENP_772.C2 1 0.0100
>> 2.9990 148.0279
>> G1X_177.H42 ENP_772.H2 ENP_772.C2 1 0.0100
>> 2.8947 138.1836
>> G1X_175.O4 ENP_772.H22 ENP_772.N2 1 0.0100
>> 2.8329 156.7948
>> G1X_175.H43 REP_773.H62 REP_773.C6 1 0.0100
>> 2.9313 139.9557
>> G1X_176.H43 REP_773.H62 REP_773.C6 1 0.0100
>> 2.9343 149.2856
>> G1X_176.H44 REP_773.H1 REP_773.C1 1 0.0100
>> 2.9073 143.0116
>> G1X_58.H42 ENP_782.H2 ENP_782.C2 1 0.0100
>> 2.9685 140.2371
>> G1X_55.H42 ENP_782.H21 ENP_782.N2 1 0.0100
>> 2.9492 140.5377
>> G1X_60.O4 ENP_782.H23 ENP_782.N2 1 0.0100
>> 2.9369 147.4981
>> G1X_57.H43 ENP_782.H22 ENP_782.N2 1 0.0100
>> 2.9831 159.6639
>> G1X_61.H43 ENP_782.H22 ENP_782.N2 1 0.0100
>> 2.9006 137.2209
>> G1X_79.H43 REP_784.H3 REP_784.C3 1 0.0100
>> 2.9984 158.9718
>> G1X_80.H41 REP_784.H3 REP_784.C3 1 0.0100
>> 2.9624 140.0519
>> G1X_78.H44 REP_785.H4 REP_785.C4 1 0.0100
>> 2.9033 136.9059
>> G1X_89.H43 REP_785.H61 REP_785.C6 1 0.0100
>> 2.9755 161.7309
>>
>>
>>
>>
>>
>>
>>
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Received on Sun Dec 02 2012 - 04:30:02 PST
