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 |
|
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413098 |
2c34   |
6794 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2c34
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 155
_Stereo_assign_list.Swap_count 38
_Stereo_assign_list.Swap_percentage 24.5
_Stereo_assign_list.Deassign_count 28
_Stereo_assign_list.Deassign_percentage 18.1
_Stereo_assign_list.Model_count 38
_Stereo_assign_list.Total_e_low_states 74.323
_Stereo_assign_list.Total_e_high_states 323.925
_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 4 MET QB 131 no 94.7 68.9 0.009 0.013 0.004 3 1 no 0.233 0 0
1 5 ILE QG 136 no 5.3 0.1 0.000 0.001 0.001 2 1 no 0.068 0 0
1 7 PRO QB 124 no 73.7 21.7 0.003 0.015 0.011 6 6 no 0.215 0 0
1 7 PRO QD 128 no 63.2 28.9 0.004 0.016 0.011 5 4 no 0.215 0 0
1 11 LYS QB 68 no 60.5 30.8 0.493 1.604 1.110 15 8 yes 1.620 15 21
1 11 LYS QE 155 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 12 ASP QB 107 no 63.2 0.3 0.001 0.277 0.276 8 5 no 0.999 0 3
1 13 ASN QB 62 no 92.1 88.2 1.623 1.839 0.216 16 7 no 0.999 0 6
1 13 ASN QD 121 no 60.5 9.2 0.036 0.387 0.352 6 4 yes 1.056 3 15
1 14 ASP QB 127 no 50.0 32.6 0.062 0.190 0.128 5 1 yes 1.062 2 5
1 15 LYS QB 154 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 15 LYS QD 153 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.011 0 0
1 15 LYS QG 92 no 50.0 8.8 0.037 0.415 0.379 11 4 yes 1.169 2 28
1 16 TRP QB 95 yes 100.0 80.6 0.703 0.872 0.169 10 1 no 0.538 0 3
1 17 VAL QG 133 no 36.8 91.1 0.077 0.084 0.008 3 3 no 0.132 0 0
1 20 HIS QB 57 yes 100.0 84.6 0.838 0.991 0.153 18 12 no 0.790 0 10
1 21 VAL QG 104 no 60.5 11.4 0.001 0.010 0.009 9 8 no 0.177 0 0
1 22 GLY QA 66 no 100.0 23.3 0.017 0.072 0.055 15 6 no 0.260 0 0
1 23 LYS QB 44 yes 94.7 38.5 0.619 1.607 0.988 20 11 no 0.707 0 1
1 23 LYS QD 41 yes 97.4 39.5 0.666 1.686 1.020 21 17 no 0.790 0 12
1 23 LYS QE 144 no 52.6 16.3 0.003 0.021 0.018 1 0 no 0.346 0 0
1 23 LYS QG 152 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 26 GLU QB 151 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 26 GLU QG 53 no 100.0 78.1 1.550 1.986 0.436 18 7 no 0.379 0 0
1 27 ILE QG 42 yes 97.4 80.6 1.280 1.588 0.308 20 8 no 0.372 0 0
1 28 HIS QB 47 yes 100.0 84.3 1.582 1.878 0.296 19 9 no 0.538 0 3
1 29 LEU QB 17 yes 100.0 93.7 1.412 1.506 0.094 29 12 no 0.349 0 0
1 29 LEU QD 6 no 94.7 74.8 2.494 3.337 0.842 46 23 yes 2.335 2 4
1 30 LYS QB 112 no 100.0 98.2 0.838 0.854 0.016 7 3 no 0.307 0 0
1 30 LYS QD 150 no 7.9 81.3 0.001 0.001 0.000 1 1 no 0.071 0 0
1 30 LYS QG 116 no 60.5 40.0 0.274 0.685 0.410 6 1 yes 1.516 5 16
1 31 GLY QA 89 no 100.0 95.3 0.556 0.583 0.027 11 2 no 0.372 0 0
1 32 ASN QB 114 yes 89.5 75.6 0.511 0.676 0.165 7 5 yes 1.734 2 3
1 32 ASN QD 91 no 97.4 84.0 0.439 0.523 0.084 11 4 no 0.453 0 0
1 33 PRO QB 99 no 42.1 79.5 0.034 0.043 0.009 10 8 no 0.261 0 0
1 33 PRO QD 87 yes 94.7 74.1 0.202 0.273 0.071 12 8 no 0.564 0 1
1 33 PRO QG 79 no 94.7 90.8 0.045 0.050 0.005 13 9 no 0.663 0 1
1 36 GLY QA 105 no 84.2 22.1 0.001 0.004 0.003 8 3 no 0.113 0 0
1 37 TYR QB 58 no 100.0 63.2 0.118 0.187 0.069 17 6 no 0.674 0 5
1 37 TYR QD 125 no 100.0 99.8 27.370 27.431 0.061 5 0 no 0.373 0 0
1 37 TYR QE 132 no 100.0 100.0 20.901 20.902 0.000 3 2 no 0.042 0 0
1 38 MET QB 40 no 100.0 53.2 0.756 1.420 0.664 21 16 no 0.363 0 0
1 38 MET QG 20 yes 100.0 62.3 2.662 4.272 1.611 28 17 yes 1.726 12 41
1 39 TRP QB 35 yes 100.0 74.7 0.915 1.225 0.310 21 10 no 0.223 0 0
1 41 ARG QB 14 no 89.5 32.8 0.947 2.889 1.942 32 18 no 0.491 0 0
1 41 ARG QD 39 no 86.8 40.0 0.437 1.093 0.656 21 16 yes 1.003 1 15
1 41 ARG QG 16 no 78.9 82.3 0.323 0.393 0.069 30 24 no 0.313 0 0
1 42 VAL QG 19 no 86.8 70.6 8.356 11.838 3.481 28 14 yes 2.748 20 53
1 43 GLY QA 101 no 7.9 0.6 0.000 0.001 0.001 9 3 no 0.163 0 0
1 44 PHE QB 23 no 97.4 36.3 2.177 5.991 3.815 27 16 yes 1.162 3 7
1 44 PHE QD 139 no 71.1 2.0 0.000 0.002 0.002 2 2 no 0.237 0 0
1 45 VAL QG 4 no 57.9 10.3 0.517 5.023 4.506 49 28 yes 2.223 57 107
1 46 GLY QA 96 no 73.7 21.5 0.032 0.149 0.117 10 4 no 0.010 0 0
1 47 LYS QB 43 no 86.8 83.1 1.904 2.291 0.387 20 10 yes 1.242 2 6
1 47 LYS QD 109 no 65.8 38.7 0.018 0.047 0.029 8 7 no 0.368 0 0
1 47 LYS QG 106 no 92.1 72.6 0.132 0.182 0.050 8 5 no 0.532 0 1
1 48 ASP QB 119 yes 100.0 5.8 0.111 1.925 1.814 6 2 no 0.320 0 0
1 49 VAL QG 31 no 60.5 23.0 1.261 5.476 4.215 23 10 yes 2.368 65 85
1 50 LEU QB 64 no 78.9 76.0 0.943 1.242 0.298 16 8 no 0.679 0 6
1 50 LEU QD 69 yes 100.0 99.9 6.921 6.928 0.007 15 13 no 0.253 0 0
1 51 SER QB 65 yes 86.8 31.9 0.516 1.620 1.104 15 5 no 0.425 0 0
1 52 ASP QB 100 yes 100.0 99.0 1.191 1.203 0.013 9 0 no 0.283 0 0
1 54 ILE QG 29 no 92.1 87.6 0.676 0.772 0.096 23 6 no 0.659 0 3
1 55 LEU QB 52 no 100.0 96.0 0.549 0.572 0.023 18 6 no 0.235 0 0
1 55 LEU QD 113 yes 100.0 63.9 0.388 0.607 0.219 7 5 no 0.679 0 6
1 56 GLU QB 46 yes 100.0 71.0 4.244 5.974 1.730 20 15 no 0.535 0 1
1 56 GLU QG 33 no 86.8 74.2 0.689 0.929 0.240 23 17 no 0.798 0 13
1 57 VAL QG 8 no 100.0 98.8 3.476 3.519 0.043 40 24 no 0.221 0 0
1 58 VAL QG 149 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 59 CYS QB 67 no 92.1 31.2 0.763 2.446 1.683 15 8 no 0.743 0 3
1 60 LYS QB 72 yes 100.0 82.2 0.457 0.557 0.099 14 6 no 0.393 0 0
1 61 TYR QB 77 no 100.0 78.0 1.090 1.398 0.307 13 7 no 0.198 0 0
1 63 PRO QB 84 yes 86.8 58.5 0.262 0.447 0.185 12 6 yes 1.133 1 9
1 63 PRO QD 83 yes 84.2 48.0 0.406 0.847 0.441 12 6 no 0.637 0 3
1 65 PRO QB 94 no 78.9 27.1 0.005 0.020 0.014 11 10 no 0.337 0 0
1 65 PRO QD 61 no 84.2 76.2 0.637 0.836 0.199 17 12 no 0.901 0 5
1 65 PRO QG 88 no 71.1 66.9 0.056 0.084 0.028 12 10 no 0.550 0 2
1 66 SER QB 93 no 57.9 59.4 0.281 0.473 0.192 11 5 yes 1.592 8 14
1 67 SER QB 118 no 100.0 75.4 0.000 0.000 0.000 6 2 no 0.068 0 0
1 69 PRO QB 123 no 18.4 28.6 0.001 0.003 0.002 6 5 no 0.145 0 0
1 69 PRO QD 103 no 36.8 68.2 0.241 0.353 0.112 9 7 yes 1.017 1 14
1 69 PRO QG 102 no 65.8 93.5 1.084 1.160 0.076 9 7 no 0.431 0 0
1 70 MET QG 130 no 7.9 32.0 0.006 0.020 0.013 3 0 no 0.375 0 0
1 71 VAL QG 138 no 36.8 86.9 0.249 0.287 0.037 2 2 no 0.074 0 0
1 74 GLY QA 117 no 63.2 5.3 0.011 0.206 0.195 6 2 no 0.456 0 0
1 75 GLY QA 90 no 86.8 16.9 0.038 0.223 0.185 11 3 no 0.435 0 0
1 76 ILE QG 75 no 100.0 88.8 0.228 0.257 0.029 13 2 no 0.457 0 0
1 77 TYR QB 45 no 100.0 88.9 4.210 4.735 0.525 20 15 no 0.198 0 0
1 77 TYR QD 143 no 5.3 7.1 0.000 0.000 0.000 1 0 no 0.004 0 0
1 78 VAL QG 7 no 60.5 23.7 1.121 4.725 3.604 46 27 yes 2.647 28 104
1 79 VAL QG 51 no 100.0 99.8 4.099 4.108 0.009 19 18 no 0.184 0 0
1 80 LEU QB 18 yes 100.0 75.4 2.766 3.667 0.901 29 14 no 0.409 0 0
1 80 LEU QD 12 yes 94.7 95.8 12.779 13.335 0.556 33 20 yes 1.267 5 12
1 81 VAL QG 3 yes 100.0 91.3 13.038 14.286 1.248 50 38 yes 1.193 1 26
1 82 LYS QB 28 no 86.8 38.3 0.091 0.237 0.146 24 13 no 0.807 0 10
1 82 LYS QG 148 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 83 PRO QB 13 no 100.0 89.1 3.077 3.453 0.376 33 26 no 0.798 0 5
1 83 PRO QD 49 no 100.0 98.2 0.985 1.003 0.018 19 13 no 0.112 0 0
1 83 PRO QG 24 yes 100.0 98.8 2.157 2.183 0.026 27 17 no 0.222 0 0
1 84 ARG QB 26 no 92.1 72.8 0.075 0.103 0.028 25 15 no 0.415 0 0
1 84 ARG QD 48 yes 97.4 93.5 3.325 3.555 0.230 19 10 yes 1.291 1 3
1 85 LYS QB 22 yes 92.1 62.8 0.239 0.381 0.142 27 16 no 0.823 0 3
1 85 LYS QD 98 no 10.5 40.6 0.008 0.019 0.011 10 8 no 0.823 0 1
1 85 LYS QG 142 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 86 ARG QB 74 no 81.6 89.5 0.086 0.096 0.010 14 8 no 0.561 0 2
1 86 ARG QG 37 yes 89.5 99.2 0.462 0.465 0.004 21 15 no 0.790 0 10
1 87 GLY QA 126 no 100.0 99.4 0.027 0.027 0.000 5 1 no 0.334 0 0
1 88 HIS QB 141 no 57.9 18.6 0.001 0.005 0.004 1 0 no 0.126 0 0
1 89 HIS QB 30 no 100.0 99.6 1.928 1.936 0.007 23 9 no 0.639 0 1
1 91 LEU QB 15 yes 86.8 71.1 0.356 0.501 0.145 30 23 no 0.399 0 0
1 91 LEU QD 115 yes 92.1 96.9 2.154 2.221 0.068 7 6 no 0.917 0 2
1 92 GLU QB 80 no 76.3 42.1 0.022 0.052 0.030 13 13 no 0.278 0 0
1 92 GLU QG 27 no 73.7 30.6 0.825 2.692 1.867 25 17 yes 0.862 0 25
1 93 LEU QB 9 yes 100.0 91.3 0.386 0.423 0.037 38 25 no 0.889 0 1
1 93 LEU QD 2 no 94.7 88.7 13.504 15.232 1.729 68 44 yes 1.976 8 23
1 94 VAL QG 5 no 76.3 61.3 11.835 19.304 7.470 47 27 yes 2.679 91 136
1 95 TYR QB 71 no 63.2 14.3 0.001 0.007 0.006 14 6 no 0.183 0 0
1 95 TYR QD 129 yes 100.0 100.0 6.893 6.893 0.000 3 0 no 0.003 0 0
1 95 TYR QE 135 yes 100.0 100.0 23.201 23.201 0.000 2 0 no 0.045 0 0
1 97 ARG QB 25 no 21.1 8.2 0.018 0.225 0.206 25 15 no 0.674 0 5
1 97 ARG QD 86 no 92.1 84.0 0.010 0.012 0.002 12 8 no 0.135 0 0
1 97 ARG QG 63 no 15.8 77.4 0.007 0.009 0.002 16 8 no 0.270 0 0
1 98 PRO QB 56 no 63.2 67.8 1.352 1.993 0.641 18 10 no 0.674 0 5
1 98 PRO QD 50 no 60.5 2.5 0.043 1.732 1.689 19 14 yes 0.839 0 23
1 98 PRO QG 34 no 71.1 44.6 1.311 2.940 1.629 23 22 no 0.916 0 8
1 99 PHE QB 110 no 97.4 9.3 0.016 0.173 0.157 7 1 no 0.450 0 0
1 100 GLU QB 147 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 101 GLY QA 78 no 100.0 96.8 1.614 1.667 0.053 13 8 no 0.302 0 0
1 102 ILE QG 38 no 100.0 84.2 3.363 3.995 0.631 21 16 no 0.302 0 0
1 103 LYS QB 54 no 52.6 23.4 0.204 0.873 0.669 18 8 no 0.980 0 29
1 103 LYS QD 140 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 104 PRO QB 111 no 47.4 44.7 0.058 0.129 0.071 7 3 no 0.441 0 0
1 104 PRO QD 82 no 47.4 28.4 0.021 0.075 0.054 12 6 no 0.411 0 0
1 104 PRO QG 97 yes 97.4 74.9 0.154 0.206 0.052 10 7 no 0.460 0 0
1 105 GLU QB 134 no 100.0 99.7 0.003 0.003 0.000 2 0 no 0.318 0 0
1 106 ASN QB 70 no 86.8 7.1 0.097 1.370 1.273 14 6 no 0.160 0 0
1 106 ASN QD 85 yes 100.0 80.5 0.303 0.376 0.073 12 8 no 0.349 0 0
1 107 GLU QB 36 no 52.6 18.8 0.011 0.058 0.047 21 11 no 0.331 0 0
1 107 GLU QG 81 yes 92.1 66.0 1.167 1.768 0.601 12 5 no 0.355 0 0
1 108 ARG QB 32 yes 94.7 22.4 0.377 1.679 1.302 23 11 no 0.889 0 1
1 108 ARG QD 146 no 97.4 0.2 0.000 0.008 0.008 1 1 no 0.564 0 1
1 108 ARG QG 59 no 94.7 93.0 4.008 4.311 0.303 17 8 yes 1.367 2 3
1 109 TYR QB 21 no 100.0 94.9 4.033 4.252 0.219 28 20 no 0.999 0 3
1 109 TYR QD 137 no 55.3 1.5 0.002 0.144 0.142 2 2 no 0.000 0 0
1 109 TYR QE 145 no 97.4 0.4 0.000 0.008 0.008 1 1 no 0.564 0 1
1 111 LEU QB 11 yes 97.4 84.7 2.261 2.670 0.409 34 22 no 0.889 0 1
1 111 LEU QD 10 yes 97.4 77.4 1.389 1.795 0.406 35 26 yes 1.161 2 9
1 112 HIS QB 60 no 89.5 53.8 0.169 0.313 0.145 17 10 no 0.672 0 4
1 113 LEU QB 55 no 94.7 75.7 0.892 1.178 0.287 18 9 no 0.470 0 0
1 113 LEU QD 108 no 100.0 74.3 0.904 1.216 0.312 8 6 no 0.177 0 0
1 114 ASN QB 76 no 86.8 96.4 1.136 1.178 0.042 13 6 no 0.325 0 0
1 114 ASN QD 120 no 100.0 99.7 0.159 0.159 0.000 6 4 no 0.072 0 0
1 115 VAL QG 1 no 97.4 46.6 3.954 8.489 4.535 73 50 yes 1.185 1 7
1 116 LYS QB 73 no 57.9 55.7 0.142 0.255 0.113 14 7 no 0.790 0 10
1 116 LYS QG 122 no 84.2 99.7 0.016 0.016 0.000 6 5 no 0.042 0 0
stop_
save_
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