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 |
|
|
568745 |
2m32   |
18942 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m32
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 169
_Stereo_assign_list.Swap_count 14
_Stereo_assign_list.Swap_percentage 8.3
_Stereo_assign_list.Deassign_count 59
_Stereo_assign_list.Deassign_percentage 34.9
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 103.003
_Stereo_assign_list.Total_e_high_states 351.288
_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 3 GLN QE 39 no 100.0 50.9 2.225 4.369 2.145 6 3 no 0.845 0 2
1 3 GLN QG 70 no 50.0 97.6 0.152 0.156 0.004 4 1 no 0.158 0 0
1 4 LEU QB 97 no 90.0 100.0 0.175 0.175 0.000 3 1 no 0.000 0 0
1 4 LEU QD 167 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 ASP QB 131 no 50.0 0.1 0.001 1.292 1.290 2 0 yes 1.389 9 10
1 7 VAL QG 1 no 100.0 81.7 12.100 14.816 2.716 33 7 yes 1.335 10 29
1 8 ILE QG 130 no 30.0 100.0 0.040 0.040 0.000 2 0 no 0.000 0 0
1 10 LEU QB 96 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 10 LEU QD 7 no 100.0 75.4 7.098 9.413 2.315 20 3 yes 1.361 1 14
1 18 PRO QB 95 no 50.0 93.0 0.318 0.342 0.024 3 1 no 0.490 0 0
1 19 TRP QB 86 no 20.0 21.6 0.005 0.025 0.020 3 0 no 0.441 0 0
1 20 ASP QB 94 no 50.0 6.5 0.004 0.055 0.052 3 1 no 0.490 0 0
1 21 SER QB 85 no 10.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 22 VAL QG 2 no 60.0 54.7 6.079 11.110 5.031 24 4 yes 3.051 35 57
1 25 PHE QB 93 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 26 LEU QB 50 no 90.0 100.0 0.287 0.287 0.000 5 1 no 0.000 0 0
1 26 LEU QD 13 no 100.0 71.4 11.184 15.669 4.485 16 4 yes 1.672 6 24
1 27 ASN QB 73 no 100.0 100.0 0.004 0.004 0.000 4 2 no 0.076 0 0
1 27 ASN QD 23 no 100.0 68.1 0.287 0.421 0.134 10 2 no 0.845 0 2
1 28 ASP QB 101 yes 90.0 81.7 0.839 1.027 0.187 3 2 no 0.518 0 1
1 29 LEU QB 129 no 100.0 100.0 0.026 0.026 0.000 2 0 no 0.184 0 0
1 29 LEU QD 20 no 100.0 81.0 8.574 10.592 2.017 12 2 yes 1.437 9 20
1 30 LEU QB 139 no 100.0 65.3 2.830 4.332 1.502 2 1 yes 1.082 2 10
1 31 GLU QB 128 no 100.0 60.7 1.303 2.145 0.843 2 0 yes 1.573 3 8
1 32 ARG QB 138 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 32 ARG QD 53 no 100.0 100.0 0.404 0.404 0.000 5 2 no 0.000 0 0
1 32 ARG QG 127 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.068 0 0
1 33 MET QB 69 no 100.0 98.9 0.578 0.585 0.007 4 1 no 0.159 0 0
1 33 MET QG 33 no 70.0 43.7 0.384 0.879 0.494 6 0 yes 1.054 1 6
1 34 ASP QB 55 no 70.0 25.6 0.165 0.644 0.480 5 3 yes 1.341 1 3
1 35 ILE QG 49 no 50.0 78.8 0.978 1.240 0.263 5 1 yes 1.643 5 5
1 36 GLY QA 166 no 80.0 99.1 0.626 0.631 0.006 1 0 no 0.244 0 0
1 37 PRO QB 169 no 90.0 87.3 2.473 2.832 0.360 1 1 no 0.674 0 2
1 37 PRO QD 126 no 90.0 55.8 0.594 1.064 0.470 2 0 yes 1.350 2 5
1 37 PRO QG 165 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 38 LYS QB 164 no 100.0 100.0 0.009 0.009 0.000 1 0 no 0.186 0 0
1 38 LYS QG 137 yes 90.0 61.0 0.563 0.923 0.360 2 1 yes 1.132 2 4
1 39 GLN QB 84 no 100.0 99.0 1.402 1.416 0.014 3 0 no 0.201 0 0
1 39 GLN QE 38 no 100.0 92.0 1.929 2.097 0.169 6 2 yes 1.078 1 2
1 39 GLN QG 48 yes 100.0 77.7 1.712 2.203 0.491 5 1 yes 1.648 2 3
1 42 VAL QG 44 no 60.0 23.9 0.224 0.940 0.715 5 0 yes 1.528 5 7
1 45 VAL QG 9 no 100.0 98.0 9.630 9.824 0.194 18 2 no 0.638 0 4
1 46 GLN QG 163 no 90.0 99.4 0.100 0.100 0.001 1 0 no 0.729 0 2
1 48 GLY QA 162 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.024 0 0
1 49 GLU QB 161 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 50 ASN QB 100 yes 100.0 100.0 0.253 0.253 0.000 3 2 no 0.000 0 0
1 50 ASN QD 136 no 90.0 68.2 0.047 0.068 0.022 2 1 no 0.672 0 1
1 51 VAL QG 10 no 100.0 97.5 11.353 11.645 0.291 17 1 no 0.584 0 4
1 53 HIS QB 125 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 55 PHE QB 124 no 40.0 100.0 0.003 0.003 0.000 2 0 no 0.000 0 0
1 57 LEU QB 92 no 60.0 15.0 0.050 0.332 0.282 3 1 no 0.000 0 0
1 57 LEU QD 11 no 100.0 85.6 8.327 9.723 1.396 17 3 yes 1.084 1 3
1 58 ASN QB 99 no 90.0 92.0 0.910 0.989 0.080 3 2 no 0.058 0 0
1 58 ASN QD 140 no 100.0 59.2 0.081 0.136 0.056 2 2 no 0.456 0 0
1 59 LYS QB 68 no 30.0 96.2 0.001 0.001 0.000 4 1 no 0.000 0 0
1 59 LYS QD 34 no 80.0 68.3 0.981 1.436 0.456 6 1 yes 1.404 1 5
1 59 LYS QG 83 no 70.0 97.9 0.299 0.305 0.006 3 0 no 0.236 0 0
1 60 TYR QB 82 no 60.0 97.8 0.443 0.453 0.010 3 0 no 0.300 0 0
1 61 SER QB 160 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 62 SER QB 91 no 70.0 94.9 0.245 0.259 0.013 3 1 no 0.363 0 0
1 64 GLU QB 47 no 30.0 76.6 0.670 0.875 0.205 5 1 no 0.514 0 2
1 65 GLU QG 159 no 40.0 12.9 0.010 0.074 0.065 1 0 no 0.622 0 2
1 66 VAL QG 12 no 100.0 89.4 16.379 18.311 1.932 16 0 yes 1.563 9 12
1 67 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 68 VAL QG 24 yes 80.0 43.8 2.616 5.975 3.359 9 1 yes 2.356 8 9
1 71 LYS QE 72 no 70.0 76.5 1.797 2.349 0.552 4 2 yes 1.221 2 5
1 71 LYS QG 90 no 100.0 69.9 0.005 0.007 0.002 3 1 no 0.000 0 0
1 72 LYS QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 LYS QG 122 no 40.0 98.7 0.005 0.005 0.000 2 0 no 0.025 0 0
1 73 ILE QG 32 no 100.0 90.1 3.826 4.244 0.418 6 0 no 0.907 0 6
1 74 VAL QG 21 yes 100.0 97.5 3.221 3.302 0.082 11 0 no 0.462 0 0
1 75 GLN QB 121 no 100.0 100.0 0.332 0.332 0.000 2 0 no 0.000 0 0
1 77 GLY QA 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 GLY QA 158 no 70.0 99.9 0.205 0.205 0.000 1 0 no 0.044 0 0
1 79 ARG QB 157 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 79 ARG QG 80 no 80.0 50.2 0.606 1.206 0.600 3 0 yes 1.431 2 5
1 80 GLN QB 156 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 82 MET QG 155 no 90.0 99.5 0.057 0.057 0.000 1 0 no 0.051 0 0
1 85 LEU QB 98 no 90.0 86.9 0.052 0.060 0.008 3 2 no 0.433 0 0
1 85 LEU QD 67 no 60.0 38.7 1.046 2.702 1.656 4 1 yes 2.346 5 14
1 86 GLY QA 135 no 80.0 76.3 0.192 0.251 0.060 2 1 no 0.433 0 0
1 88 ASP QB 63 no 100.0 100.0 0.004 0.004 0.000 4 0 no 0.143 0 0
1 93 GLU QG 154 no 80.0 73.0 0.002 0.003 0.001 1 0 no 0.135 0 0
1 95 PHE QB 46 no 100.0 90.1 0.443 0.491 0.048 5 1 no 0.304 0 0
1 99 ARG QB 66 no 30.0 100.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 99 ARG QG 168 no 60.0 100.0 0.003 0.003 0.000 1 1 no 0.000 0 0
1 100 GLY QA 56 no 60.0 38.3 0.209 0.546 0.337 5 4 yes 1.149 2 8
1 103 ARG QB 153 no 100.0 100.0 0.042 0.042 0.000 1 0 no 0.000 0 0
1 103 ARG QG 119 no 90.0 99.7 0.031 0.031 0.000 2 0 no 0.515 0 1
1 105 VAL QG 16 no 100.0 61.3 3.319 5.410 2.091 15 5 yes 2.172 6 11
1 106 LYS QB 79 no 100.0 84.5 1.429 1.690 0.262 3 0 yes 1.169 1 3
1 108 VAL QG 3 no 100.0 92.1 7.022 7.624 0.602 23 3 yes 0.974 0 10
1 109 MET QB 31 no 100.0 93.1 0.040 0.043 0.003 6 0 no 0.440 0 0
1 109 MET QG 19 no 100.0 89.0 1.624 1.825 0.201 12 2 yes 1.235 1 1
1 110 VAL QG 8 no 100.0 97.6 5.766 5.909 0.143 19 3 no 0.526 0 2
1 111 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 112 VAL QG 6 no 80.0 48.8 3.430 7.028 3.598 20 0 yes 2.256 7 27
1 115 GLY QA 118 no 100.0 88.5 2.857 3.227 0.370 2 0 yes 1.543 1 3
1 116 GLU QG 117 no 50.0 53.7 0.335 0.623 0.288 2 0 yes 1.649 1 1
1 120 ASN QB 54 no 100.0 73.8 1.250 1.693 0.443 5 3 no 0.638 0 1
1 120 ASN QD 134 no 100.0 100.0 0.043 0.043 0.000 2 1 no 0.251 0 0
1 121 HIS QB 152 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 122 ARG QB 30 no 40.0 56.9 0.272 0.478 0.206 6 0 yes 1.490 1 3
1 122 ARG QG 116 no 100.0 90.8 0.026 0.029 0.003 2 0 no 0.530 0 1
1 123 LEU QD 15 no 90.0 62.8 2.122 3.380 1.259 15 2 yes 1.179 5 14
1 124 LYS QG 115 no 90.0 65.2 0.138 0.211 0.073 2 0 no 0.856 0 1
1 125 LYS QD 29 no 50.0 44.9 0.671 1.493 0.823 6 0 yes 1.199 3 10
1 127 ILE QG 114 no 100.0 99.4 0.000 0.000 0.000 2 0 no 0.058 0 0
1 128 GLN QG 62 no 50.0 25.6 0.177 0.690 0.513 4 0 yes 1.219 1 6
1 129 ASP QB 28 no 80.0 89.4 2.366 2.647 0.281 6 0 no 0.891 0 2
1 130 CYS QB 113 no 20.0 65.8 0.001 0.001 0.000 2 0 no 0.054 0 0
1 131 GLU QB 78 no 10.0 56.8 0.098 0.173 0.075 3 0 no 0.603 0 1
1 131 GLU QG 112 no 80.0 73.6 0.290 0.394 0.104 2 0 no 0.796 0 2
1 132 ASP QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 GLU QB 151 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 133 GLU QG 42 no 80.0 60.7 0.903 1.487 0.584 5 0 yes 1.536 2 5
1 134 ASN QB 37 no 60.0 36.1 6.040 16.743 10.703 6 2 yes 6.844 13 18
1 134 ASN QD 36 no 60.0 6.5 0.069 1.063 0.994 6 2 yes 1.581 6 6
1 138 PHE QB 35 yes 90.0 97.5 0.833 0.854 0.021 6 2 no 0.392 0 0
1 139 SER QB 77 yes 80.0 59.1 1.999 3.381 1.383 3 0 yes 2.454 3 5
1 142 ILE QG 89 no 80.0 77.0 0.738 0.958 0.220 3 1 no 0.002 0 0
1 143 LEU QB 133 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 143 LEU QD 22 yes 100.0 21.7 2.512 11.572 9.059 10 2 yes 4.160 17 27
1 147 ASN QB 150 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.070 0 0
1 147 ASN QD 76 no 100.0 57.8 5.826 10.076 4.250 3 0 yes 3.044 7 9
1 148 ARG QB 149 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 148 ARG QG 148 no 10.0 11.4 0.004 0.039 0.035 1 0 no 0.484 0 0
1 150 ASN QB 147 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 151 LEU QB 146 no 40.0 100.0 0.009 0.009 0.000 1 0 no 0.000 0 0
1 152 SER QB 61 no 70.0 88.4 1.181 1.336 0.155 4 0 yes 1.855 4 8
1 154 GLU QG 110 no 70.0 73.1 0.192 0.263 0.071 2 0 no 0.495 0 0
1 155 LYS QB 88 no 60.0 75.3 0.040 0.053 0.013 3 1 no 0.362 0 0
1 155 LYS QG 65 no 70.0 33.5 0.039 0.117 0.078 4 1 no 0.449 0 0
1 156 PHE QB 52 no 70.0 32.0 2.128 6.647 4.520 5 2 yes 3.041 4 4
1 157 VAL QG 14 no 90.0 91.8 10.121 11.030 0.909 15 1 yes 1.438 4 8
1 158 GLU QG 109 no 80.0 30.8 0.084 0.272 0.188 2 0 yes 1.311 1 2
1 159 GLU QB 108 no 10.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 160 ILE QG 145 no 10.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 161 LYS QB 60 no 90.0 80.1 0.043 0.054 0.011 4 0 no 0.514 0 1
1 161 LYS QE 132 no 80.0 18.9 0.019 0.101 0.082 2 1 no 0.932 0 1
1 161 LYS QG 45 no 100.0 82.2 1.929 2.345 0.416 5 1 yes 1.961 1 1
1 165 SER QB 144 no 80.0 76.1 0.305 0.400 0.096 1 0 no 0.722 0 2
1 166 GLU QB 107 no 80.0 68.2 1.527 2.240 0.713 2 0 yes 1.175 2 9
1 166 GLU QG 106 no 60.0 66.2 1.098 1.658 0.561 2 0 yes 1.954 6 9
1 167 PRO QB 105 no 20.0 100.0 0.003 0.003 0.000 2 0 no 0.000 0 0
1 167 PRO QG 104 no 100.0 55.5 2.461 4.432 1.971 2 0 yes 2.039 7 8
1 169 GLU QG 75 no 80.0 98.9 0.102 0.104 0.001 3 0 no 0.105 0 0
1 170 LYS QB 143 no 60.0 100.0 0.115 0.115 0.000 1 0 no 0.000 0 0
1 170 LYS QG 74 yes 100.0 62.6 1.869 2.986 1.117 3 0 yes 1.583 5 10
1 171 HIS QB 27 yes 100.0 99.5 1.092 1.098 0.006 6 0 no 0.173 0 0
1 172 PHE QB 142 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 173 PHE QB 59 no 20.0 7.2 0.027 0.374 0.347 4 0 yes 0.989 0 6
1 174 ASN QB 51 no 70.0 43.5 0.114 0.263 0.149 5 2 no 0.744 0 2
1 175 VAL QG 4 no 100.0 74.8 5.232 6.997 1.765 22 4 yes 1.410 5 19
1 176 SER QB 87 no 60.0 15.6 0.175 1.119 0.945 3 1 no 0.025 0 0
1 177 ASP QB 26 yes 80.0 93.3 0.444 0.476 0.032 7 1 no 0.410 0 0
1 179 LEU QB 71 no 40.0 100.0 0.019 0.019 0.000 4 2 no 0.000 0 0
1 179 LEU QD 25 yes 100.0 47.2 3.626 7.678 4.052 9 2 yes 3.064 12 24
1 181 LEU QB 64 no 100.0 100.0 0.601 0.601 0.000 4 1 no 0.000 0 0
1 181 LEU QD 5 yes 100.0 83.0 10.837 13.059 2.222 21 4 yes 1.188 2 19
1 184 ILE QG 58 no 60.0 34.7 0.555 1.600 1.044 4 0 yes 1.893 3 8
1 185 VAL QG 18 no 100.0 89.6 17.289 19.297 2.008 13 0 yes 2.037 6 20
1 186 LYS QG 57 no 80.0 4.6 0.033 0.721 0.688 4 0 yes 1.708 2 4
1 188 LEU QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 188 LEU QD 17 no 100.0 85.3 2.069 2.425 0.356 14 2 yes 1.244 1 2
1 189 GLY QA 141 no 100.0 100.0 0.006 0.006 0.000 1 0 no 0.166 0 0
1 190 GLU QG 41 no 90.0 38.8 0.615 1.585 0.970 5 0 yes 1.816 3 5
1 191 ARG QB 40 no 70.0 16.8 0.024 0.145 0.120 5 0 no 0.421 0 0
1 192 ILE QG 102 no 60.0 16.3 0.017 0.102 0.085 2 0 no 0.468 0 0
stop_
save_
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