NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image	mrblock_id	pdb_id	bmrb_id	cing	stage	position	program	type
	577583	2mor	6457	cing	1-original	1	unknown	dipolar coupling

MOLINFO STRUCTURE=template.pdb

ALPHABETA ...
REFERENCE=pi
ATOMS1=@omega-1
ATOMS2=@omega-2
ATOMS3=@omega-3
ATOMS4=@omega-4
ATOMS5=@omega-5
ATOMS6=@omega-6
ATOMS7=@omega-7
ATOMS8=@omega-8
ATOMS9=@omega-9
ATOMS10=@omega-10
ATOMS11=@omega-11
ATOMS12=@omega-12
ATOMS13=@omega-13
ATOMS14=@omega-14
ATOMS15=@omega-15
ATOMS16=@omega-16
ATOMS17=@omega-17
ATOMS18=@omega-18
ATOMS19=@omega-19
ATOMS20=@omega-20
ATOMS21=@omega-21
ATOMS22=@omega-22
ATOMS23=@omega-23
ATOMS24=@omega-24
ATOMS25=@omega-25
ATOMS26=@omega-26
ATOMS27=@omega-27
ATOMS28=@omega-28
ATOMS29=@omega-29
ATOMS30=@omega-30
ATOMS31=@omega-31
ATOMS32=@omega-32
ATOMS33=@omega-33
ATOMS34=@omega-34
ATOMS35=@omega-35
ATOMS36=@omega-36
ATOMS37=@omega-37
ATOMS38=@omega-38
ATOMS39=@omega-39
ATOMS40=@omega-40
ATOMS41=@omega-41
ATOMS42=@omega-42
ATOMS43=@omega-43
ATOMS44=@omega-44
ATOMS45=@omega-45
ATOMS46=@omega-46
ATOMS47=@omega-47
ATOMS48=@omega-48
ATOMS49=@omega-49
ATOMS50=@omega-50
ATOMS51=@omega-51
ATOMS52=@omega-52
ATOMS53=@omega-53
ATOMS54=@omega-54
ATOMS55=@omega-55
ATOMS56=@omega-56
ATOMS57=@omega-57
ATOMS58=@omega-58
ATOMS59=@omega-59
ATOMS60=@omega-60
ATOMS61=@omega-61
ATOMS62=@omega-62
ATOMS63=@omega-63
ATOMS64=@omega-64
ATOMS65=@omega-65
ATOMS66=@omega-66
ATOMS67=@omega-67
ATOMS68=@omega-68
ATOMS69=@omega-69
ATOMS70=@omega-70
ATOMS71=@omega-71
ATOMS72=@omega-72
ATOMS73=@omega-73
ATOMS74=@omega-74
ATOMS75=@omega-75
LABEL=abb
... ALPHABETA

DIPOLARCOUPLING ...
GYROM=-72.5388
SCALE=1.0 
CORRELATION
ATOMS1=20,21 COUPLING1=8.17
ATOMS2=37,38 COUPLING2=-8.271
ATOMS3=56,57 COUPLING3=-10.489
ATOMS4=76,77 COUPLING4=-9.871
ATOMS5=92,93 COUPLING5=-9.152
ATOMS6=114,115 COUPLING6=-3.70
ATOMS7=128,129 COUPLING7=-6.461
ATOMS8=161,162 COUPLING8=-7.6340
ATOMS9=168,169 COUPLING9=7.528
ATOMS10=190,191 COUPLING10=-7.378
ATOMS11=204,205 COUPLING11=-6.947
ATOMS12=223,224 COUPLING12=-9.713
ATOMS13=237,238 COUPLING13=-9.851
ATOMS14=256,257 COUPLING14=-1.909
ATOMS15=271,272 COUPLING15=-0.041
ATOMS16=287,288 COUPLING16=10.513
ATOMS17=316,317 COUPLING17=4.071
ATOMS18=327,328 COUPLING18=-2.119
ATOMS19=339,340 COUPLING19=-11.814
ATOMS20=353,354 COUPLING20=-9.098
ATOMS21=387,388 COUPLING21=-2.948
ATOMS22=401,402 COUPLING22=-8.892
ATOMS23=417,418 COUPLING23=-8.223
ATOMS24=439,440 COUPLING24=-1.502
ATOMS25=449,450 COUPLING25=-7.176
ATOMS26=471,472 COUPLING26=-8.709
ATOMS27=490,491 COUPLING27=-4.284
ATOMS28=507,508 COUPLING28=-1.265
ATOMS29=519,520 COUPLING29=-8.258
ATOMS30=541,542 COUPLING30=-6.525
ATOMS31=556,557 COUPLING31=12.503
ATOMS32=563,564 COUPLING32=13.879
ATOMS33=610,611 COUPLING33=-10.701
ATOMS34=622,623 COUPLING34=-1.94
ATOMS35=639,640 COUPLING35=-7.874
ATOMS36=656,657 COUPLING36=-5.719
ATOMS37=680,681 COUPLING37=-7.679
ATOMS38=699,700 COUPLING38=-7.979
ATOMS39=718,719 COUPLING39=-4.239
ATOMS40=738,739 COUPLING40=-7.052
ATOMS41=748,749 COUPLING41=-9.05
ATOMS42=755,756 COUPLING42=10.826
ATOMS43=777,778 COUPLING43=-3.50
ATOMS44=794,795 COUPLING44=-5.857
ATOMS45=813,814 COUPLING45=6.788
ATOMS46=828,829 COUPLING46=16.983
ATOMS47=847,848 COUPLING47=6.3010
ATOMS48=871,872 COUPLING48=-6.761
ATOMS49=885,886 COUPLING49=-11.021
ATOMS50=904,905 COUPLING50=-10.855
ATOMS51=915,916 COUPLING51=-7.863
ATOMS52=927,928 COUPLING52=-10.403
ATOMS53=948,949 COUPLING53=-7.355
ATOMS54=962,963 COUPLING54=-6.911
ATOMS55=981,982 COUPLING55=-2.513
ATOMS56=998,999 COUPLING56=11.051
ATOMS57=1020,1021 COUPLING57=-10.721
ATOMS58=1035,1036 COUPLING58=-4.026
ATOMS59=1046,1047 COUPLING59=-11.32
ATOMS60=1060,1061 COUPLING60=-9.846
ATOMS61=1079,1080 COUPLING61=-8.736
ATOMS62=1096,1097 COUPLING62=-6.348
ATOMS63=1115,1116 COUPLING63=-4.552
#ATOMS64=1131,1132 COUPLING64=-6.23
#ATOMS65=1150,1151 COUPLING65=-3.34
#ATOMS66=1174,1175 COUPLING66=-8.33
#ATOMS67=1193,1194 COUPLING67=-5.46
#ATOMS68=1217,1218 COUPLING68=-2.11
#ATOMS69=1224,1225 COUPLING69=-1.12
LABEL=nh
... DIPOLARCOUPLING

DIPOLARCOUPLING ...
GYROM=179.9319
SCALE=1.0
CORRELATION
ATOMS1=5,6 COUPLING1=-16.4200
ATOMS2=22,23 COUPLING2=7.6090
ATOMS3=39,40 COUPLING3=12.1850
ATOMS4=58,59 COUPLING4=26.2980
ATOMS5=78,79 COUPLING5=23.6130
ATOMS6=94,95 COUPLING6=17.9660
ATOMS7=116,117 COUPLING7=16.8620
ATOMS8=149,150 COUPLING8=-11.4530
ATOMS9=170,171 COUPLING9=9.0170
ATOMS10=192,193 COUPLING10=11.3000
ATOMS11=206,207 COUPLING11=18.3460
ATOMS12=225,226 COUPLING12=24.7330
ATOMS13=239,240 COUPLING13=22.8980
ATOMS14=258,259 COUPLING14=8.3010
ATOMS15=273,274 COUPLING15=17.9190
ATOMS16=289,290 COUPLING16=-14.9170
ATOMS17=306,307 COUPLING17=-6.8720
ATOMS18=329,330 COUPLING18=24.8860
ATOMS19=341,342 COUPLING19=20.3720
ATOMS20=355,356 COUPLING20=6.7800
ATOMS21=374,375 COUPLING21=-28.1920
ATOMS22=389,390 COUPLING22=15.1620
ATOMS23=403,404 COUPLING23=-5.2050
ATOMS24=419,420 COUPLING24=15.6350
ATOMS25=441,442 COUPLING25=-36.4040
ATOMS26=451,452 COUPLING26=23.0280
ATOMS27=473,474 COUPLING27=5.2260
ATOMS28=492,493 COUPLING28=-22.9430
ATOMS29=521,522 COUPLING29=14.5000
ATOMS30=543,544 COUPLING30=16.4780
ATOMS31=565,566 COUPLING31=-37.9860
ATOMS32=586,587 COUPLING32=-3.4290
ATOMS33=600,601 COUPLING33=3.8040
ATOMS34=612,613 COUPLING34=5.4760
ATOMS35=624,625 COUPLING35=-11.6040
ATOMS36=641,642 COUPLING36=11.7480
ATOMS37=658,659 COUPLING37=12.5700
ATOMS38=682,683 COUPLING38=14.8130
ATOMS39=701,702 COUPLING39=16.8520
ATOMS40=720,721 COUPLING40=17.0260
ATOMS41=740,741 COUPLING41=16.8020
ATOMS42=757,758 COUPLING42=-14.5340
ATOMS43=779,780 COUPLING43=17.0350
ATOMS44=796,797 COUPLING44=2.1020
ATOMS45=815,816 COUPLING45=-36.6040
ATOMS46=830,831 COUPLING46=4.6550
ATOMS47=849,850 COUPLING47=-3.0650
ATOMS48=873,874 COUPLING48=12.8990
ATOMS49=887,888 COUPLING49=-20.8260
ATOMS50=906,907 COUPLING50=8.9290
ATOMS51=929,930 COUPLING51=17.2540
ATOMS52=950,951 COUPLING52=-20.7590
ATOMS53=964,965 COUPLING53=18.9480
ATOMS54=983,984 COUPLING54=5.4260
ATOMS55=1000,1001 COUPLING55=6.7040
ATOMS56=1022,1023 COUPLING56=6.7840
ATOMS57=1037,1038 COUPLING57=25.4700
ATOMS58=1048,1049 COUPLING58=26.9410
ATOMS59=1062,1063 COUPLING59=23.7840
ATOMS60=1081,1082 COUPLING60=17.0500
ATOMS61=1098,1099 COUPLING61=15.7550
ATOMS62=1117,1118 COUPLING62=13.8650
LABEL=caha
... DIPOLARCOUPLING

DIPOLARCOUPLING ...
GYROM=-18.2385
SCALE=1.0
CORRELATION
ATOMS1=18,20 COUPLING1=-0.816
ATOMS2=35,37 COUPLING2=2.106
ATOMS3=54,56 COUPLING3=-0.142
ATOMS4=74,76 COUPLING4=0.795
ATOMS5=90,92 COUPLING5=-0.48
ATOMS6=112,114 COUPLING6=0.106
ATOMS7=126,128 COUPLING7=2.03
ATOMS8=166,168 COUPLING8=-0.963
ATOMS9=188,190 COUPLING9=1.763
ATOMS10=202,204 COUPLING10=-0.732
ATOMS11=221,223 COUPLING11=0.477
ATOMS12=235,237 COUPLING12=-0.533
ATOMS13=254,256 COUPLING13=-0.756
ATOMS14=269,271 COUPLING14=-0.697
ATOMS15=285,287 COUPLING15=-0.81
ATOMS16=314,316 COUPLING16=-1.026
ATOMS17=325,327 COUPLING17=-0.522
ATOMS18=351,353 COUPLING18=0.258
ATOMS19=385,387 COUPLING19=2.523
ATOMS20=399,401 COUPLING20=-1.161
ATOMS21=415,417 COUPLING21=1.146
ATOMS22=437,439 COUPLING22=-0.206
ATOMS23=447,449 COUPLING23=1.023
ATOMS24=469,471 COUPLING24=-0.131
ATOMS25=488,490 COUPLING25=-0.578
ATOMS26=505,507 COUPLING26=2.014
ATOMS27=517,519 COUPLING27=-1.116
ATOMS28=539,541 COUPLING28=0.398
ATOMS29=554,556 COUPLING29=-0.867
ATOMS30=561,563 COUPLING30=-0.915
ATOMS31=608,610 COUPLING31=1.425
ATOMS32=620,622 COUPLING32=-0.792
ATOMS33=637,639 COUPLING33=1.895
ATOMS34=654,656 COUPLING34=-1.146
ATOMS35=678,680 COUPLING35=1.391
ATOMS36=697,699 COUPLING36=-0.748
ATOMS37=716,718 COUPLING37=-0.174
ATOMS38=736,738 COUPLING38=-0.887
ATOMS39=746,748 COUPLING39=1.567
ATOMS40=753,755 COUPLING40=0.012
ATOMS41=775,777 COUPLING41=0.97
ATOMS42=792,794 COUPLING42=-0.773
ATOMS43=811,813 COUPLING43=-0.377
ATOMS44=826,828 COUPLING44=0.089
ATOMS45=845,847 COUPLING45=-0.963
ATOMS46=869,871 COUPLING46=1.946
ATOMS47=883,885 COUPLING47=-0.31
ATOMS48=902,904 COUPLING48=0.795
ATOMS49=913,915 COUPLING49=1.212
ATOMS50=925,927 COUPLING50=-0.621
ATOMS51=946,948 COUPLING51=2.017
ATOMS52=960,962 COUPLING52=-0.684
ATOMS53=979,981 COUPLING53=-0.443
ATOMS54=996,998 COUPLING54=1.373
ATOMS55=1018,1020 COUPLING55=0.036
ATOMS56=1033,1035 COUPLING56=-0.301
ATOMS57=1044,1046 COUPLING57=0.649
ATOMS58=1058,1060 COUPLING58=-0.389
ATOMS59=1077,1079 COUPLING59=1.188
ATOMS60=1094,1096 COUPLING60=-0.258
ATOMS61=1113,1115 COUPLING61=0.375
#ATOMS62=1129,1131 COUPLING62=1.43
#ATOMS63=1148,1150 COUPLING63=-0.65
#ATOMS64=1172,1174 COUPLING64=0.82
#ATOMS65=1191,1193 COUPLING65=-0.34
#ATOMS66=1215,1217 COUPLING66=0.39
#ATOMS67=1222,1224 COUPLING67=0.49
LABEL=cn
... DIPOLARCOUPLING

DIPOLARCOUPLING ...
GYROM=179.9319
SCALE=1.0
CORRELATION
ATOMS1=18,21 COUPLING1=1.608
ATOMS2=35,38 COUPLING2=-2.927
ATOMS3=54,57 COUPLING3=2.066
ATOMS4=74,77 COUPLING4=1.343
ATOMS5=90,93 COUPLING5=2.683
ATOMS6=112,115 COUPLING6=1.73
ATOMS7=126,129 COUPLING7=-1.128
ATOMS8=166,169 COUPLING8=1.057
ATOMS9=188,191 COUPLING9=-1.491
ATOMS10=202,205 COUPLING10=1.933
ATOMS11=221,224 COUPLING11=1.481
ATOMS12=235,238 COUPLING12=1.874
ATOMS13=254,257 COUPLING13=3.199
ATOMS14=269,272 COUPLING14=0.896
ATOMS15=285,288 COUPLING15=0.442
ATOMS16=314,317 COUPLING16=0.783
ATOMS17=325,328 COUPLING17=2.076
ATOMS18=351,354 COUPLING18=2.228
ATOMS19=385,388 COUPLING19=-3.881
ATOMS20=399,402 COUPLING20=3.717
ATOMS21=415,418 COUPLING21=0.428
ATOMS22=437,440 COUPLING22=-0.282
ATOMS23=447,450 COUPLING23=-0.815
ATOMS24=469,472 COUPLING24=2.36
ATOMS25=488,491 COUPLING25=2.888
ATOMS26=505,508 COUPLING26=-3.772
ATOMS27=517,520 COUPLING27=2.723
ATOMS28=539,542 COUPLING28=1.986
ATOMS29=554,557 COUPLING29=0.433
ATOMS30=561,564 COUPLING30=-1.019
ATOMS31=608,611 COUPLING31=-0.012
ATOMS32=620,623 COUPLING32=1.97
ATOMS33=637,640 COUPLING33=-2.032
ATOMS34=654,657 COUPLING34=2.815
ATOMS35=678,681 COUPLING35=-0.11
ATOMS36=697,700 COUPLING36=2.554
ATOMS37=716,719 COUPLING37=2.326
ATOMS38=736,739 COUPLING38=1.547
ATOMS39=746,749 COUPLING39=-0.448
ATOMS40=753,756 COUPLING40=-2.255
ATOMS41=775,778 COUPLING41=-1.941
ATOMS42=792,795 COUPLING42=2.437
ATOMS43=811,814 COUPLING43=-0.641
ATOMS44=826,829 COUPLING44=-3.451
ATOMS45=845,848 COUPLING45=1.361
ATOMS46=869,872 COUPLING46=-2.759
ATOMS47=883,886 COUPLING47=2.312
ATOMS48=902,905 COUPLING48=-0.237
ATOMS49=913,916 COUPLING49=-0.97
ATOMS50=925,928 COUPLING50=3.004
ATOMS51=946,949 COUPLING51=-2.136
ATOMS52=960,963 COUPLING52=1.996
ATOMS53=979,982 COUPLING53=2.422
ATOMS54=996,999 COUPLING54=-5.048
ATOMS55=1018,1021 COUPLING55=1.908
ATOMS56=1033,1036 COUPLING56=2.365
ATOMS57=1044,1047 COUPLING57=1.784
ATOMS58=1058,1061 COUPLING58=2.897
ATOMS59=1077,1080 COUPLING59=0.281
ATOMS60=1094,1097 COUPLING60=1.59
ATOMS61=1113,1116 COUPLING61=1.261
#ATOMS62=1129,1132 COUPLING62=-2.42
#ATOMS63=1148,1151 COUPLING63=2.60
#ATOMS64=1172,1175 COUPLING64=0.57
#ATOMS65=1191,1194 COUPLING65=1.35
#ATOMS66=1222,1225 COUPLING66=-0.77
LABEL=chn
... DIPOLARCOUPLING

DIPOLARCOUPLING ...
GYROM=45.2404
SCALE=1.0
CORRELATION
ATOMS1=5,18 COUPLING1=-2.42
ATOMS2=22,35 COUPLING2=0.613
ATOMS3=39,54 COUPLING3=-1.055
ATOMS4=58,74 COUPLING4=-2.473
ATOMS5=78,90 COUPLING5=-0.279
ATOMS6=94,112 COUPLING6=-3.134
ATOMS7=116,126 COUPLING7=0.164
ATOMS8=149,159 COUPLING8=-1.594
ATOMS9=163,166 COUPLING9=-0.889
ATOMS10=192,202 COUPLING10=1.532
ATOMS11=206,221 COUPLING11=-2.609
ATOMS12=225,235 COUPLING12=1.769
ATOMS13=239,254 COUPLING13=-3.139
ATOMS14=258,269 COUPLING14=1.096
ATOMS15=273,285 COUPLING15=-2.139
ATOMS16=306,314 COUPLING16=0.518
ATOMS17=318,325 COUPLING17=-2.197
ATOMS18=329,337 COUPLING18=-0.73
ATOMS19=341,351 COUPLING19=-0.596
ATOMS20=374,385 COUPLING20=0.769
ATOMS21=389,399 COUPLING21=1.414
ATOMS22=403,415 COUPLING22=-2.46
ATOMS23=419,437 COUPLING23=2.492
ATOMS24=441,447 COUPLING24=0.451
ATOMS25=451,469 COUPLING25=-0.269
ATOMS26=473,488 COUPLING26=-0.695
ATOMS27=492,505 COUPLING27=1.361
ATOMS28=509,517 COUPLING28=1.297
ATOMS29=521,539 COUPLING29=-2.416
ATOMS30=543,554 COUPLING30=-2.354
ATOMS31=558,561 COUPLING31=-0.225
ATOMS32=600,608 COUPLING32=-0.587
ATOMS33=612,620 COUPLING33=0.714
ATOMS34=624,637 COUPLING34=-0.373
ATOMS35=658,678 COUPLING35=-1.944
ATOMS36=682,697 COUPLING36=2.246
ATOMS37=720,736 COUPLING37=2.34
ATOMS38=740,746 COUPLING38=-1.573
ATOMS39=750,753 COUPLING39=1.165
ATOMS40=757,775 COUPLING40=1.997
ATOMS41=779,792 COUPLING41=-0.735
ATOMS42=796,811 COUPLING42=0.67
ATOMS43=815,826 COUPLING43=1.165
ATOMS44=842,845 COUPLING44=-2.013
ATOMS45=873,883 COUPLING45=1.872
ATOMS46=887,902 COUPLING46=-0.23
ATOMS47=906,913 COUPLING47=1.112
ATOMS48=917,925 COUPLING48=1.188
ATOMS49=929,946 COUPLING49=-0.944
ATOMS50=950,960 COUPLING50=1.578
ATOMS51=964,979 COUPLING51=-2.467
ATOMS52=1000,1018 COUPLING52=0.797
ATOMS53=1022,1033 COUPLING53=-0.917
ATOMS54=1037,1044 COUPLING54=-1.881
ATOMS55=1048,1058 COUPLING55=-1.135
ATOMS56=1062,1077 COUPLING56=-1.868
ATOMS57=1081,1094 COUPLING57=-0.143
ATOMS58=1098,1113 COUPLING58=-3.068
ATOMS59=1117,1129 COUPLING59=0.40
#ATOMS60=1133,1148 COUPLING60=-0.75
#ATOMS61=1152,1172 COUPLING61=-1.43
#ATOMS62=1176,1191 COUPLING62=-0.12
#ATOMS63=1195,1215 COUPLING63=-0.26
#ATOMS64=1219,1222 COUPLING64=0.15
LABEL=cac
... DIPOLARCOUPLING

rdc: COMBINE ARG=nh,caha,cn,chn,cac COEFFICIENTS=1.0,1.0,1.0,1.0,1.0 PERIODIC=NO
rdce: RESTRAINT ARG=rdc KAPPA=0. SLOPE=-25000.0 AT=6.
abbe: RESTRAINT ARG=abb KAPPA=2500. SLOPE=0.0 AT=75.

PRINT ARG=nh,caha,cn,chn,cac,rdc,abb,abbe.bias FILE=COLVAR STRIDE=100

FLUSH STRIDE=1

ENDPLUMED

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