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 |
|
|
630104 |
6g5s   |
34256 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6g5s
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 151
_Stereo_assign_list.Swap_count 64
_Stereo_assign_list.Swap_percentage 42.4
_Stereo_assign_list.Deassign_count 46
_Stereo_assign_list.Deassign_percentage 30.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 95.262
_Stereo_assign_list.Total_e_high_states 511.424
_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 14 LEU QB 118 no 20.0 77.7 0.001 0.002 0.000 4 2 no 0.073 0 0
1 14 LEU QD 119 no 40.0 30.6 0.455 1.488 1.033 4 3 yes 2.083 6 8
1 16 PRO QB 109 no 10.0 100.0 0.004 0.004 0.000 5 3 no 0.000 0 0
1 16 PRO QD 108 no 100.0 95.6 1.404 1.469 0.065 5 2 no 0.394 0 0
1 16 PRO QG 98 no 90.0 83.0 0.863 1.040 0.177 7 6 yes 1.269 1 4
1 21 MET QB 107 no 25.0 34.0 0.091 0.267 0.176 5 2 no 0.730 0 2
1 23 GLY QA 72 yes 95.0 51.5 0.404 0.784 0.380 11 4 no 0.648 0 1
1 24 ASN QB 79 no 65.0 0.2 0.001 0.554 0.553 10 3 yes 1.013 1 6
1 26 ASN QB 88 no 65.0 26.8 0.423 1.575 1.152 9 3 yes 1.267 7 24
1 28 ASP QB 151 yes 90.0 60.3 0.229 0.380 0.151 1 1 no 0.246 0 0
1 29 TYR QB 30 no 100.0 73.5 0.500 0.680 0.180 19 3 no 0.654 0 3
1 30 ASN QB 45 yes 90.0 72.4 0.410 0.565 0.156 14 2 no 0.825 0 5
1 33 ILE QG 12 yes 100.0 97.2 10.997 11.319 0.322 25 10 no 0.479 0 0
1 35 LEU QB 31 yes 100.0 86.7 3.624 4.178 0.554 19 5 no 0.264 0 0
1 35 LEU QD 3 no 100.0 92.9 38.085 41.017 2.932 36 14 yes 1.230 1 22
1 36 VAL QG 9 no 90.0 87.0 10.535 12.111 1.576 27 8 yes 2.110 9 14
1 37 GLN QB 60 yes 75.0 91.6 0.373 0.407 0.034 12 4 no 0.269 0 0
1 37 GLN QG 55 yes 85.0 81.7 4.385 5.370 0.985 13 8 yes 1.816 6 11
1 38 ASP QB 11 yes 90.0 14.2 0.168 1.185 1.017 27 14 yes 1.202 2 16
1 41 ARG QB 54 no 100.0 75.7 2.385 3.151 0.766 13 8 no 0.579 0 2
1 41 ARG QD 121 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 41 ARG QG 41 yes 95.0 91.7 3.926 4.282 0.357 16 5 yes 1.855 2 3
1 42 GLN QB 128 no 50.0 47.2 0.265 0.561 0.296 2 0 yes 1.478 6 9
1 43 ASP QB 132 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 44 ASP QB 117 yes 100.0 100.0 0.424 0.424 0.000 4 2 no 0.000 0 0
1 46 MET QB 82 yes 90.0 88.8 1.968 2.217 0.248 10 5 yes 1.129 2 8
1 46 MET QG 101 no 90.0 75.6 0.535 0.707 0.172 6 4 no 0.795 0 3
1 47 VAL QG 27 yes 100.0 96.5 3.620 3.752 0.132 20 4 no 0.297 0 0
1 49 PHE QB 16 yes 100.0 89.2 10.177 11.410 1.233 24 9 no 0.336 0 0
1 50 GLN QB 56 no 90.0 66.2 0.415 0.627 0.212 12 0 no 0.622 0 2
1 51 ASN QB 53 yes 85.0 85.6 3.069 3.585 0.516 13 4 yes 1.675 3 7
1 52 PHE QB 5 yes 100.0 55.9 3.164 5.660 2.496 29 4 no 0.364 0 0
1 53 ILE QG 71 no 100.0 87.3 1.238 1.417 0.180 11 4 no 0.364 0 0
1 54 LYS QB 144 yes 100.0 100.0 0.403 0.403 0.000 1 0 no 0.000 0 0
1 54 LYS QD 143 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 54 LYS QG 150 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 55 ASN QB 78 yes 75.0 54.5 0.229 0.420 0.191 10 3 no 0.733 0 5
1 56 TYR QB 93 no 60.0 100.0 0.006 0.006 0.000 8 2 no 0.000 0 0
1 57 PRO QB 75 no 100.0 91.9 1.554 1.690 0.137 11 6 no 0.402 0 0
1 57 PRO QD 29 yes 100.0 97.4 2.250 2.310 0.061 20 7 no 0.283 0 0
1 57 PRO QG 76 no 100.0 0.0 0.000 0.000 0.000 11 7 no 0.000 0 0
1 58 ASP QB 131 no 90.0 65.6 0.083 0.126 0.043 2 1 no 0.851 0 5
1 61 TYR QB 86 no 100.0 92.4 1.532 1.658 0.126 9 1 no 0.434 0 0
1 63 PRO QB 59 yes 100.0 89.1 0.371 0.416 0.045 12 4 no 0.297 0 0
1 63 PRO QD 18 yes 100.0 45.3 1.230 2.714 1.484 23 7 no 0.425 0 0
1 63 PRO QG 136 no 100.0 94.2 0.003 0.003 0.000 2 2 no 0.000 0 0
1 64 ASN QB 25 yes 100.0 94.1 2.141 2.274 0.133 21 9 no 0.336 0 0
1 66 ASN QB 64 yes 100.0 99.7 0.920 0.923 0.003 12 9 no 0.086 0 0
1 67 TYR QB 38 no 100.0 42.8 1.767 4.126 2.359 17 9 yes 1.579 24 29
1 68 TRP QB 33 yes 100.0 93.1 0.624 0.670 0.046 19 8 no 0.302 0 0
1 69 LEU QB 116 no 65.0 26.9 0.090 0.333 0.244 4 2 no 0.058 0 0
1 70 GLY QA 28 no 100.0 89.1 7.142 8.018 0.876 20 7 no 0.456 0 0
1 71 GLN QB 74 no 80.0 70.2 1.328 1.893 0.565 11 6 yes 1.626 2 6
1 71 GLN QG 149 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 72 LEU QB 80 no 100.0 100.0 0.016 0.016 0.000 10 4 no 0.478 0 0
1 73 ASN QB 19 yes 100.0 61.3 3.487 5.684 2.197 23 14 yes 1.337 13 17
1 74 TYR QB 24 yes 100.0 95.4 4.216 4.418 0.202 21 7 no 0.782 0 3
1 75 ASN QB 135 no 70.0 1.2 0.005 0.380 0.375 2 2 no 0.246 0 0
1 76 LYS QB 110 yes 80.0 77.8 0.191 0.245 0.054 5 4 no 0.498 0 0
1 76 LYS QE 97 no 70.0 23.2 0.179 0.770 0.591 7 4 yes 1.021 1 6
1 76 LYS QG 48 no 80.0 13.9 0.069 0.498 0.429 14 5 yes 1.114 3 12
1 77 GLY QA 22 no 100.0 81.5 14.454 17.732 3.278 22 9 yes 1.339 1 4
1 78 LYS QB 21 yes 100.0 89.4 3.614 4.043 0.429 22 7 no 0.615 0 2
1 78 LYS QD 106 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 78 LYS QE 125 no 90.0 4.9 0.020 0.398 0.379 3 3 no 0.246 0 0
1 78 LYS QG 58 no 45.0 15.0 0.529 3.525 2.996 12 2 yes 1.613 24 54
1 79 LYS QB 130 yes 100.0 97.5 2.271 2.329 0.058 2 1 no 0.175 0 0
1 79 LYS QD 52 yes 95.0 81.7 1.219 1.492 0.273 13 4 yes 1.707 1 2
1 79 LYS QE 115 no 65.0 62.3 0.594 0.953 0.359 4 2 yes 1.132 5 13
1 79 LYS QG 32 no 95.0 94.0 2.991 3.183 0.192 19 7 no 0.484 0 0
1 80 ASP QB 91 no 100.0 98.4 1.577 1.603 0.026 8 1 no 0.321 0 0
1 81 ASP QB 127 no 100.0 100.0 0.007 0.007 0.000 2 0 no 0.160 0 0
1 84 TYR QB 113 yes 100.0 99.4 2.506 2.522 0.016 4 1 no 0.146 0 0
1 85 TYR QB 142 yes 100.0 100.0 0.198 0.198 0.000 1 0 no 0.000 0 0
1 86 PHE QB 13 no 95.0 66.5 0.148 0.222 0.074 25 12 no 0.473 0 0
1 88 SER QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 VAL QG 1 no 100.0 82.0 17.430 21.253 3.824 55 25 yes 1.108 4 25
1 90 VAL QG 47 no 85.0 79.6 4.947 6.218 1.270 14 4 yes 1.732 6 23
1 91 LYS QB 36 yes 90.0 46.6 0.496 1.064 0.568 18 7 no 0.595 0 5
1 91 LYS QD 141 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 91 LYS QE 148 no 70.0 7.7 0.048 0.619 0.571 1 1 no 0.384 0 0
1 91 LYS QG 84 yes 75.0 51.6 1.482 2.873 1.390 10 6 yes 1.662 10 21
1 92 ASN QB 44 yes 100.0 96.2 2.205 2.293 0.087 15 4 no 0.374 0 0
1 93 TYR QB 43 yes 100.0 94.8 1.991 2.101 0.110 16 7 no 0.425 0 0
1 94 PRO QB 83 no 55.0 51.5 1.892 3.674 1.782 10 6 yes 2.059 20 30
1 94 PRO QD 34 no 70.0 31.0 1.246 4.014 2.768 19 9 yes 1.316 4 34
1 94 PRO QG 100 no 55.0 22.8 0.044 0.193 0.149 6 4 no 0.634 0 9
1 95 LYS QB 95 no 55.0 16.2 0.046 0.286 0.240 7 3 no 0.149 0 0
1 95 LYS QE 140 no 65.0 1.3 0.004 0.287 0.283 1 0 no 0.947 0 6
1 95 LYS QG 73 yes 100.0 79.4 12.000 15.114 3.114 11 5 yes 2.227 20 31
1 97 PRO QB 69 yes 100.0 86.2 1.705 1.978 0.273 11 3 no 0.470 0 0
1 97 PRO QD 57 yes 100.0 50.9 1.344 2.641 1.297 12 2 no 0.908 0 3
1 97 PRO QG 147 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 98 LYS QB 39 yes 100.0 86.0 1.255 1.459 0.204 16 4 no 0.158 0 0
1 98 LYS QD 17 no 70.0 71.0 3.296 4.642 1.346 24 17 yes 2.028 14 32
1 98 LYS QE 4 yes 100.0 51.7 1.840 3.560 1.720 32 5 yes 1.339 9 14
1 98 LYS QG 139 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 101 ASP QB 23 no 100.0 87.2 6.773 7.764 0.992 21 5 no 0.425 0 0
1 103 MET QB 42 no 80.0 28.9 0.096 0.331 0.236 16 6 no 0.666 0 7
1 103 MET QG 112 yes 90.0 73.1 4.766 6.519 1.753 4 1 yes 1.540 12 17
1 104 PHE QB 111 no 100.0 96.0 2.386 2.486 0.100 4 1 no 0.425 0 0
1 106 VAL QG 6 no 100.0 94.9 15.042 15.846 0.804 28 8 yes 2.295 2 20
1 107 GLY QA 114 yes 100.0 96.9 1.024 1.056 0.033 4 2 no 0.318 0 0
1 108 VAL QG 26 no 100.0 99.0 17.118 17.297 0.180 20 1 no 0.466 0 0
1 109 ILE QG 99 no 100.0 68.6 0.094 0.137 0.043 6 4 no 0.129 0 0
1 110 MET QB 51 yes 100.0 94.2 4.086 4.337 0.251 13 4 yes 1.696 1 1
1 110 MET QG 68 yes 95.0 90.9 4.715 5.185 0.470 11 3 yes 2.095 2 3
1 111 GLN QB 67 yes 95.0 84.4 1.696 2.008 0.312 11 3 yes 1.297 3 3
1 111 GLN QG 92 yes 80.0 77.3 2.329 3.013 0.684 8 2 yes 1.589 2 11
1 112 ASP QB 37 yes 90.0 91.8 3.283 3.577 0.294 17 3 yes 1.504 2 4
1 113 LYS QB 96 no 50.0 28.1 0.527 1.874 1.347 7 4 yes 1.499 11 29
1 113 LYS QE 134 no 45.0 47.3 0.627 1.326 0.699 2 2 no 0.673 0 9
1 113 LYS QG 90 no 50.0 20.5 0.375 1.830 1.456 9 4 yes 1.551 10 19
1 114 GLY QA 85 yes 100.0 100.0 1.317 1.317 0.000 9 0 no 0.032 0 0
1 115 ASP QB 10 no 100.0 79.5 13.416 16.878 3.462 27 12 yes 0.596 0 12
1 118 LYS QB 89 yes 100.0 99.4 3.265 3.284 0.019 9 4 no 0.180 0 0
1 118 LYS QE 102 no 80.0 17.0 0.045 0.263 0.219 6 5 no 0.262 0 0
1 118 LYS QG 138 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 120 LYS QB 77 yes 100.0 86.7 9.187 10.602 1.415 10 2 no 0.329 0 0
1 120 LYS QD 146 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 120 LYS QE 129 yes 100.0 100.0 1.481 1.481 0.000 2 1 no 0.000 0 0
1 120 LYS QG 40 no 100.0 92.2 2.202 2.388 0.186 16 5 no 0.382 0 0
1 122 VAL QG 20 no 70.0 67.4 12.557 18.627 6.070 22 4 yes 2.964 24 36
1 123 TYR QB 35 no 100.0 35.2 0.525 1.493 0.968 18 3 yes 1.089 6 20
1 124 GLN QB 65 yes 100.0 99.2 6.236 6.287 0.051 11 1 no 0.225 0 0
1 125 GLN QB 8 no 65.0 22.7 1.918 8.461 6.544 28 13 yes 1.713 37 86
1 126 VAL QG 2 no 100.0 97.5 20.445 20.959 0.514 37 9 no 0.839 0 1
1 127 ILE QG 105 yes 100.0 96.0 3.499 3.645 0.146 5 2 no 0.392 0 0
1 129 LYS QB 15 yes 100.0 98.8 5.156 5.219 0.063 24 8 no 0.296 0 0
1 129 LYS QE 133 no 50.0 45.9 0.073 0.159 0.086 2 2 no 0.538 0 2
1 129 LYS QG 81 no 100.0 54.3 0.196 0.361 0.165 10 5 no 0.405 0 0
1 130 TYR QB 14 no 100.0 79.6 10.649 13.383 2.734 24 7 no 0.957 0 6
1 131 PRO QB 49 no 100.0 72.1 2.619 3.631 1.013 14 6 no 0.294 0 0
1 132 GLY QA 63 yes 100.0 95.4 3.598 3.770 0.172 12 5 no 0.726 0 3
1 134 ASP QB 62 no 100.0 86.9 5.000 5.753 0.753 12 5 no 0.654 0 3
1 135 GLY QA 7 yes 100.0 94.3 4.405 4.671 0.266 28 9 no 0.666 0 7
1 137 LYS QB 61 yes 100.0 88.4 2.730 3.087 0.358 12 5 no 0.470 0 0
1 137 LYS QE 120 no 30.0 26.4 0.121 0.458 0.337 4 4 no 0.875 0 4
1 137 LYS QG 87 yes 100.0 94.9 5.878 6.193 0.315 9 2 yes 1.062 1 10
1 140 GLN QB 123 yes 100.0 98.6 3.396 3.443 0.047 3 1 no 0.254 0 0
1 140 GLN QG 66 no 100.0 98.2 2.074 2.113 0.039 11 3 no 0.227 0 0
1 141 LYS QB 145 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 141 LYS QE 104 no 50.0 14.7 0.003 0.022 0.019 5 1 no 0.249 0 0
1 141 LYS QG 94 no 60.0 27.4 0.234 0.854 0.620 8 3 yes 1.099 1 17
1 142 ARG QB 46 yes 100.0 99.5 3.091 3.107 0.016 14 4 no 0.179 0 0
1 142 ARG QD 103 yes 100.0 99.8 6.140 6.152 0.012 5 1 no 0.138 0 0
1 143 LEU QB 122 yes 95.0 14.1 0.123 0.873 0.751 3 1 yes 0.939 0 20
1 143 LEU QD 124 no 80.0 49.2 0.039 0.080 0.041 3 3 no 0.275 0 0
1 144 ASN QB 137 no 75.0 78.2 0.007 0.009 0.002 1 0 no 0.232 0 0
1 146 MET QB 70 yes 75.0 70.4 1.788 2.542 0.754 11 4 yes 1.459 5 11
1 146 MET QG 50 yes 80.0 73.2 0.445 0.608 0.163 14 7 no 0.675 0 3
stop_
save_
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