NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
534689 |
2lbc   |
17554 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lbc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 155
_Stereo_assign_list.Swap_count 50
_Stereo_assign_list.Swap_percentage 32.3
_Stereo_assign_list.Deassign_count 25
_Stereo_assign_list.Deassign_percentage 16.1
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 49.426
_Stereo_assign_list.Total_e_high_states 340.152
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 1 ASP QB 143 no 46.7 79.7 0.112 0.140 0.028 2 0 no 0.502 0 1
1 2 ILE QG 80 no 80.0 99.7 0.204 0.205 0.001 6 1 no 0.069 0 0
1 3 ASP QB 142 no 40.0 75.1 0.361 0.480 0.119 2 0 no 0.468 0 0
1 4 GLU QB 141 yes 100.0 100.0 0.187 0.187 0.000 2 0 no 0.000 0 0
1 4 GLU QG 103 yes 93.3 83.4 5.288 6.340 1.052 5 4 no 0.799 0 3
1 5 SER QB 140 no 60.0 54.7 0.048 0.087 0.039 2 0 no 0.335 0 0
1 6 SER QB 129 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 7 VAL QG 29 no 100.0 96.3 15.997 16.613 0.616 13 3 no 0.069 0 0
1 8 MET QB 120 yes 100.0 99.9 0.438 0.439 0.001 4 2 no 0.036 0 0
1 8 MET QG 70 no 66.7 68.3 0.070 0.102 0.032 7 2 no 0.563 0 2
1 9 GLN QB 66 yes 86.7 79.4 0.268 0.337 0.069 7 1 no 0.609 0 2
1 9 GLN QG 132 no 53.3 66.9 0.015 0.023 0.007 3 1 no 0.324 0 0
1 10 LEU QB 51 yes 100.0 99.5 0.316 0.318 0.001 9 5 no 0.105 0 0
1 10 LEU QD 30 no 100.0 100.0 5.119 5.119 0.000 13 5 no 0.000 0 0
1 12 GLU QB 118 no 73.3 68.6 0.333 0.486 0.152 4 1 yes 0.789 0 15
1 12 GLU QG 117 no 20.0 0.4 0.001 0.181 0.180 4 1 yes 1.314 1 2
1 13 MET QB 101 no 46.7 0.9 0.008 0.881 0.874 5 3 yes 1.783 5 9
1 13 MET QG 85 no 66.7 24.7 0.194 0.784 0.591 6 2 yes 1.687 5 10
1 14 GLY QA 113 no 66.7 42.3 0.213 0.502 0.290 4 0 no 0.954 0 5
1 15 PHE QB 72 no 80.0 88.5 0.311 0.352 0.041 7 3 no 0.443 0 0
1 16 PRO QB 128 yes 100.0 100.0 0.390 0.390 0.000 3 0 no 0.000 0 0
1 16 PRO QD 53 no 100.0 96.6 0.566 0.586 0.020 9 7 no 0.443 0 0
1 16 PRO QG 89 no 100.0 100.0 2.028 2.028 0.000 6 4 no 0.037 0 0
1 17 LEU QB 36 yes 100.0 47.1 3.019 6.404 3.386 11 5 no 0.191 0 0
1 17 LEU QD 134 no 86.7 100.0 0.017 0.017 0.000 3 2 no 0.000 0 0
1 18 GLU QB 50 yes 100.0 99.4 2.991 3.008 0.017 9 2 no 0.330 0 0
1 18 GLU QG 100 yes 93.3 60.8 2.871 4.721 1.850 5 3 yes 1.765 12 12
1 20 CYS QB 49 no 46.7 98.5 0.104 0.105 0.002 9 2 no 0.827 0 3
1 21 ARG QB 116 yes 80.0 57.8 0.108 0.187 0.079 4 1 no 0.048 0 0
1 21 ARG QD 149 no 26.7 60.0 0.090 0.149 0.060 2 2 no 0.612 0 2
1 21 ARG QG 102 no 60.0 37.1 2.303 6.202 3.899 5 4 yes 1.622 13 18
1 22 LYS QB 84 no 53.3 14.0 0.044 0.313 0.269 6 2 yes 0.660 0 10
1 22 LYS QD 135 no 53.3 54.2 0.070 0.130 0.059 3 3 no 0.156 0 0
1 22 LYS QE 61 no 53.3 24.6 0.314 1.277 0.963 8 5 yes 1.640 6 7
1 22 LYS QG 153 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 VAL QG 26 no 100.0 99.8 3.381 3.388 0.007 13 1 no 0.799 0 1
1 25 TYR QB 41 yes 100.0 100.0 0.541 0.541 0.000 10 1 no 0.030 0 0
1 26 PHE QB 94 yes 80.0 97.8 1.234 1.262 0.028 5 0 no 0.487 0 0
1 28 GLY QA 93 yes 100.0 100.0 0.383 0.383 0.000 5 0 no 0.016 0 0
1 29 ASN QB 127 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 30 MET QB 99 no 100.0 100.0 0.002 0.002 0.000 5 3 no 0.128 0 0
1 30 MET QG 147 no 86.7 94.4 0.238 0.252 0.014 2 1 no 0.372 0 0
1 31 GLY QA 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 GLU QB 111 no 93.3 96.6 0.092 0.095 0.003 4 0 no 0.471 0 0
1 33 GLU QG 126 no 46.7 55.1 0.015 0.027 0.012 3 0 no 0.225 0 0
1 34 VAL QG 56 no 93.3 96.5 4.624 4.790 0.167 8 2 yes 1.343 1 2
1 36 PHE QB 79 no 100.0 100.0 0.407 0.407 0.000 6 1 no 0.000 0 0
1 37 ASN QB 55 no 53.3 75.9 0.993 1.308 0.315 8 1 no 0.955 0 7
1 38 TRP QB 46 no 100.0 86.6 1.758 2.030 0.272 9 1 no 0.955 0 7
1 39 ILE QG 69 yes 100.0 99.9 4.509 4.512 0.003 7 2 no 0.096 0 0
1 40 ILE QG 76 yes 100.0 100.0 0.258 0.258 0.000 6 0 no 0.023 0 0
1 41 VAL QG 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 HIS QB 92 no 73.3 100.0 0.350 0.350 0.000 5 0 no 0.002 0 0
1 43 MET QB 148 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 43 MET QG 98 no 100.0 100.0 0.832 0.832 0.000 5 2 no 0.000 0 0
1 44 GLU QB 115 no 86.7 89.8 0.046 0.052 0.005 4 1 no 0.319 0 0
1 44 GLU QG 97 no 40.0 99.0 0.144 0.146 0.001 5 1 no 0.110 0 0
1 45 GLU QG 131 no 73.3 20.9 0.234 1.121 0.887 3 1 yes 1.304 4 18
1 46 PRO QB 88 no 100.0 99.8 6.021 6.034 0.013 6 4 no 0.139 0 0
1 46 PRO QD 119 no 100.0 99.9 0.689 0.690 0.000 4 2 no 0.042 0 0
1 46 PRO QG 133 yes 100.0 99.9 5.296 5.301 0.005 3 2 no 0.104 0 0
1 47 ASP QB 73 no 100.0 10.7 0.611 5.711 5.101 7 4 no 0.139 0 0
1 48 PHE QB 65 no 40.0 48.0 0.182 0.380 0.198 7 1 yes 1.129 3 5
1 50 GLU QB 139 no 100.0 100.0 0.048 0.048 0.000 2 0 no 0.000 0 0
1 50 GLU QG 125 no 40.0 26.3 0.014 0.054 0.040 3 0 no 0.516 0 1
1 51 PRO QB 110 no 100.0 94.4 0.091 0.097 0.005 4 0 no 0.409 0 0
1 51 PRO QD 155 no 100.0 100.0 0.066 0.066 0.000 1 1 no 0.000 0 0
1 51 PRO QG 146 no 66.7 88.2 0.020 0.023 0.003 2 1 no 0.200 0 0
1 52 LEU QB 71 no 40.0 94.7 0.029 0.031 0.002 7 3 no 0.113 0 0
1 52 LEU QD 87 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 54 MET QB 130 no 33.3 41.8 0.001 0.002 0.001 3 1 no 0.072 0 0
1 54 MET QG 145 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 55 PRO QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 PRO QD 64 yes 100.0 99.2 0.155 0.156 0.001 7 1 no 0.087 0 0
1 55 PRO QG 154 no 100.0 100.0 0.052 0.052 0.000 1 1 no 0.000 0 0
1 57 TYR QB 144 no 46.7 58.2 1.218 2.092 0.874 2 1 no 0.891 0 3
1 59 GLY QA 152 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 67 VAL QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 PHE QB 136 no 46.7 11.4 0.008 0.071 0.063 2 0 no 0.391 0 0
1 71 SER QB 151 no 66.7 79.7 0.038 0.048 0.010 1 0 no 0.271 0 0
1 72 GLY QA 150 no 46.7 13.5 0.001 0.006 0.005 1 0 no 0.149 0 0
1 73 LEU QB 114 no 53.3 94.9 0.081 0.086 0.004 4 1 no 0.572 0 3
1 73 LEU QD 78 no 86.7 92.9 2.441 2.628 0.187 6 1 yes 1.622 1 1
1 74 ASP QB 109 no 80.0 79.5 0.007 0.009 0.002 4 0 no 0.285 0 0
1 75 ASN QB 108 no 100.0 100.0 0.002 0.002 0.000 4 0 no 0.152 0 0
1 76 GLN QB 83 no 100.0 99.6 0.243 0.244 0.001 6 2 no 0.082 0 0
1 76 GLN QG 60 yes 100.0 99.8 1.707 1.710 0.003 8 5 no 0.090 0 0
1 77 PRO QB 6 no 100.0 83.3 7.494 8.993 1.498 21 16 no 0.093 0 0
1 77 PRO QD 14 yes 100.0 92.4 3.300 3.572 0.271 17 13 no 0.104 0 0
1 77 PRO QG 13 yes 100.0 87.6 2.470 2.821 0.351 17 10 no 0.082 0 0
1 78 PRO QB 18 yes 100.0 74.9 1.514 2.021 0.507 16 8 no 0.036 0 0
1 78 PRO QD 2 yes 100.0 42.8 0.587 1.371 0.784 22 15 no 0.980 0 6
1 78 PRO QG 22 yes 100.0 99.1 1.458 1.471 0.013 15 7 no 0.088 0 0
1 79 GLU QB 96 no 86.7 77.8 0.053 0.068 0.015 5 1 no 0.292 0 0
1 79 GLU QG 95 yes 86.7 80.8 1.687 2.088 0.401 5 1 yes 1.579 3 4
1 80 GLU QB 124 no 100.0 98.2 0.537 0.547 0.010 3 0 no 0.327 0 0
1 80 GLU QG 34 yes 93.3 85.4 2.013 2.355 0.343 11 3 yes 1.682 1 4
1 81 ILE QG 11 no 100.0 65.2 5.150 7.900 2.750 18 7 no 0.279 0 0
1 82 VAL QG 3 no 100.0 98.8 5.130 5.195 0.065 21 2 no 0.333 0 0
1 84 ILE QG 23 no 100.0 100.0 3.317 3.317 0.000 14 1 no 0.028 0 0
1 85 ILE QG 40 yes 100.0 99.6 2.332 2.340 0.008 10 0 no 0.100 0 0
1 87 SER QB 91 no 73.3 96.8 0.786 0.813 0.026 5 0 yes 0.765 0 22
1 88 MET QB 77 yes 100.0 99.7 1.485 1.490 0.005 6 1 no 0.108 0 0
1 88 MET QG 31 yes 100.0 60.9 0.165 0.271 0.106 12 4 no 0.086 0 0
1 89 GLY QA 74 no 100.0 98.7 0.506 0.513 0.007 6 0 no 0.085 0 0
1 90 PHE QB 8 no 100.0 91.9 5.540 6.032 0.491 19 5 yes 0.712 0 11
1 91 GLN QB 21 no 100.0 73.8 1.659 2.249 0.590 15 5 no 0.478 0 0
1 91 GLN QG 33 no 73.3 17.9 0.036 0.201 0.165 11 3 no 0.465 0 0
1 92 ARG QB 17 no 100.0 91.0 4.850 5.330 0.480 16 8 no 0.122 0 0
1 92 ARG QD 52 no 100.0 99.5 0.524 0.526 0.002 9 6 no 0.122 0 0
1 92 ARG QG 32 yes 100.0 100.0 6.203 6.206 0.003 12 6 no 0.074 0 0
1 93 ASN QB 25 yes 100.0 60.6 4.643 7.662 3.019 14 6 no 0.124 0 0
1 94 GLN QB 58 no 100.0 99.7 3.710 3.720 0.011 8 3 no 0.124 0 0
1 94 GLN QG 28 yes 93.3 98.4 1.242 1.262 0.020 13 3 no 0.457 0 0
1 96 ILE QG 24 no 100.0 99.0 1.128 1.139 0.011 14 4 no 0.114 0 0
1 97 GLN QB 48 no 100.0 87.0 3.260 3.746 0.486 9 2 no 0.095 0 0
1 97 GLN QG 35 no 100.0 37.3 1.881 5.041 3.161 11 4 yes 1.546 2 4
1 99 LEU QB 12 yes 100.0 99.7 7.041 7.064 0.022 17 5 no 0.110 0 0
1 99 LEU QD 1 no 100.0 99.4 16.678 16.785 0.107 35 13 no 0.319 0 0
1 100 ARG QB 44 yes 100.0 97.4 7.360 7.560 0.200 10 4 no 0.031 0 0
1 100 ARG QD 39 yes 86.7 47.1 1.741 3.699 1.958 11 6 yes 1.582 8 10
1 100 ARG QG 86 yes 100.0 100.0 0.276 0.276 0.000 6 3 no 0.000 0 0
1 103 ASN QB 62 no 80.0 43.7 0.024 0.055 0.031 7 0 no 0.337 0 0
1 104 ASN QB 43 no 60.0 15.4 0.140 0.910 0.770 10 4 yes 1.175 5 12
1 105 ASN QB 54 no 73.3 73.1 1.338 1.832 0.493 8 0 yes 1.398 11 22
1 106 LEU QB 16 yes 100.0 84.4 6.893 8.166 1.273 16 7 yes 1.420 1 1
1 106 LEU QD 7 no 100.0 98.2 20.306 20.670 0.365 20 8 no 0.717 0 1
1 107 GLU QB 57 yes 100.0 99.9 0.856 0.857 0.001 8 3 no 0.083 0 0
1 107 GLU QG 59 yes 93.3 91.2 3.625 3.973 0.348 8 4 yes 1.306 2 4
1 108 ARG QB 15 no 100.0 70.7 2.099 2.971 0.872 16 6 no 0.182 0 0
1 108 ARG QD 42 yes 100.0 99.1 3.985 4.021 0.036 10 3 no 0.195 0 0
1 108 ARG QG 27 yes 100.0 99.9 2.043 2.044 0.001 13 3 no 0.075 0 0
1 110 LEU QB 20 yes 100.0 99.9 1.683 1.685 0.002 15 4 no 0.060 0 0
1 110 LEU QD 5 no 100.0 97.0 29.183 30.092 0.909 21 9 no 0.922 0 1
1 111 ASP QB 4 yes 100.0 85.1 7.090 8.330 1.240 21 9 no 0.180 0 0
1 112 TRP QB 19 yes 100.0 98.5 1.344 1.364 0.020 15 3 no 0.163 0 0
1 113 ILE QG 10 no 100.0 99.6 1.769 1.776 0.007 18 1 no 0.094 0 0
1 114 PHE QB 45 yes 86.7 91.8 1.652 1.801 0.149 9 1 no 0.867 0 4
1 115 SER QB 63 no 73.3 80.5 0.403 0.501 0.098 7 1 no 0.867 0 2
1 116 HIS QB 68 no 46.7 79.9 0.508 0.636 0.128 7 2 no 0.917 0 1
1 117 PRO QB 38 yes 100.0 99.4 2.183 2.196 0.013 11 6 no 0.131 0 0
1 117 PRO QD 9 yes 100.0 93.9 2.103 2.240 0.138 19 10 no 0.356 0 0
1 117 PRO QG 37 yes 100.0 92.1 3.487 3.787 0.300 11 6 no 0.184 0 0
1 118 GLU QB 90 yes 100.0 98.5 1.120 1.137 0.017 5 0 no 0.187 0 0
1 118 GLU QG 107 no 100.0 98.6 0.778 0.789 0.011 4 0 no 0.149 0 0
1 119 PHE QB 123 no 93.3 76.8 0.096 0.124 0.029 3 0 no 0.373 0 0
1 120 GLU QB 67 no 100.0 96.2 0.436 0.453 0.017 7 2 no 0.406 0 0
1 120 GLU QG 82 yes 80.0 83.5 2.035 2.436 0.401 6 2 yes 1.561 2 4
1 121 GLU QB 47 yes 93.3 94.7 1.691 1.786 0.095 9 2 yes 1.124 1 1
1 121 GLU QG 81 no 66.7 27.7 0.271 0.981 0.709 6 2 yes 1.497 6 11
1 122 ASP QB 106 no 66.7 80.0 0.038 0.048 0.010 4 0 no 0.278 0 0
1 123 SER QB 122 no 66.7 49.1 0.073 0.148 0.075 3 0 no 0.543 0 3
1 124 ASP QB 105 no 66.7 79.9 0.146 0.182 0.037 4 0 no 0.654 0 6
1 125 PHE QB 104 no 46.7 87.5 0.108 0.123 0.015 4 0 no 0.479 0 0
1 126 VAL QG 121 no 13.3 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
stop_
save_
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