NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
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482832 |
1ssn   |
4215 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ssn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 143
_Stereo_assign_list.Swap_count 42
_Stereo_assign_list.Swap_percentage 29.4
_Stereo_assign_list.Deassign_count 98
_Stereo_assign_list.Deassign_percentage 68.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 353.377
_Stereo_assign_list.Total_e_high_states 575.829
_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 PHE QB 68 no 35.0 9.2 0.803 8.739 7.936 10 2 yes 3.132 23 30
1 5 ASP QB 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 LYS QB 113 no 40.0 44.6 0.009 0.020 0.011 6 2 no 0.354 0 0
1 6 LYS QG 95 no 70.0 14.8 0.215 1.453 1.238 8 2 yes 2.156 9 19
1 8 LYS QG 74 no 40.0 6.7 0.119 1.772 1.653 9 0 yes 2.139 10 16
1 9 TYR QB 73 no 90.0 53.5 3.944 7.375 3.431 9 0 yes 3.148 13 21
1 11 LYS QB 66 yes 100.0 71.6 0.479 0.670 0.191 10 0 yes 1.547 1 3
1 13 ASP QB 37 yes 75.0 32.3 2.304 7.131 4.827 13 0 yes 3.736 19 51
1 18 PHE QB 93 no 100.0 99.3 0.093 0.094 0.001 8 1 no 0.606 0 3
1 19 GLU QB 82 no 95.0 92.2 2.901 3.146 0.245 9 2 no 0.606 0 3
1 20 PRO QB 35 no 70.0 51.4 9.052 17.596 8.543 14 4 yes 3.670 38 67
1 20 PRO QD 63 no 100.0 2.7 0.067 2.484 2.416 11 5 yes 1.414 26 42
1 20 PRO QG 64 no 80.0 44.2 2.067 4.680 2.613 11 7 yes 2.784 10 17
1 22 GLY QA 107 no 100.0 72.0 2.541 3.532 0.991 7 5 yes 1.993 9 12
1 23 PRO QD 86 no 95.0 96.3 0.037 0.039 0.001 9 5 no 0.366 0 0
1 23 PRO QG 98 no 100.0 71.8 3.621 5.040 1.419 8 4 yes 1.906 9 13
1 24 TYR QB 133 no 65.0 80.4 0.502 0.625 0.123 4 1 yes 1.113 1 2
1 25 LEU QB 103 no 100.0 0.0 0.000 0.010 0.010 7 1 no 0.441 0 0
1 25 LEU QD 6 no 90.0 48.9 5.268 10.772 5.504 21 8 yes 2.361 32 61
1 26 MET QB 56 no 55.0 53.5 0.079 0.148 0.069 11 0 yes 1.006 1 1
1 27 VAL QG 60 yes 100.0 83.7 5.146 6.148 1.002 11 3 no 0.608 0 2
1 28 ASN QB 18 no 90.0 56.1 2.707 4.829 2.122 16 5 yes 2.078 13 33
1 28 ASN QD 55 yes 90.0 17.1 1.833 10.732 8.899 12 8 yes 2.733 19 40
1 29 VAL QG 20 no 90.0 71.1 8.668 12.184 3.516 16 6 yes 2.901 18 39
1 31 GLY QA 22 no 100.0 27.4 0.686 2.508 1.822 16 7 yes 2.738 15 20
1 32 VAL QG 4 no 100.0 95.9 2.375 2.476 0.101 23 6 no 0.809 0 1
1 33 ASP QB 54 no 55.0 4.3 0.262 6.035 5.773 12 6 yes 2.944 14 38
1 35 LYS QB 49 yes 85.0 40.0 0.899 2.245 1.346 12 4 yes 1.335 1 5
1 36 GLY QA 48 no 95.0 34.3 0.801 2.334 1.533 12 4 yes 1.814 18 18
1 37 ASN QB 52 no 95.0 58.3 0.872 1.497 0.625 12 5 no 0.964 0 4
1 37 ASN QD 29 yes 75.0 16.1 1.319 8.181 6.862 15 9 yes 2.629 26 46
1 38 GLU QG 81 yes 85.0 20.6 0.141 0.685 0.543 9 2 yes 1.300 1 25
1 39 LEU QB 53 no 70.0 48.0 2.277 4.743 2.466 12 6 no 0.554 0 1
1 39 LEU QD 1 no 55.0 32.4 2.180 6.733 4.553 25 12 yes 2.174 16 34
1 40 LEU QB 51 no 55.0 13.7 0.681 4.974 4.292 12 5 yes 2.903 16 20
1 40 LEU QD 9 no 50.0 14.8 1.354 9.141 7.786 20 7 yes 3.238 43 63
1 41 SER QB 106 no 55.0 17.8 0.994 5.583 4.589 7 2 yes 4.117 13 19
1 42 PRO QB 85 no 60.0 11.2 0.225 2.012 1.787 9 5 yes 1.833 7 15
1 42 PRO QD 84 no 85.0 64.7 3.047 4.713 1.666 9 4 yes 1.883 16 22
1 44 TYR QB 130 yes 90.0 48.9 2.065 4.224 2.159 4 0 yes 2.233 15 21
1 45 VAL QG 15 no 70.0 38.0 1.997 5.257 3.260 17 1 yes 3.443 20 25
1 47 PHE QB 129 no 20.0 25.7 0.014 0.054 0.040 4 0 no 0.678 0 1
1 48 PRO QB 112 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 48 PRO QD 143 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 48 PRO QG 140 no 35.0 98.1 0.455 0.464 0.009 2 1 no 0.412 0 0
1 49 ILE QG 30 no 60.0 28.3 1.647 5.809 4.162 14 2 yes 2.326 32 45
1 50 LYS QB 134 no 0.0 0.0 0.000 0.008 0.008 3 0 no 0.292 0 0
1 51 PRO QB 80 yes 100.0 67.6 3.754 5.549 1.795 9 2 yes 2.018 13 23
1 51 PRO QD 105 yes 100.0 58.1 2.251 3.872 1.621 7 2 no 0.755 0 8
1 52 GLY QA 71 no 80.0 8.2 0.501 6.140 5.639 10 5 yes 1.505 15 20
1 55 LEU QB 38 yes 95.0 78.1 7.098 9.091 1.993 13 3 yes 2.397 11 21
1 55 LEU QD 14 no 60.0 20.6 0.319 1.546 1.227 18 7 no 0.920 0 11
1 57 LYS QB 42 yes 80.0 46.4 1.972 4.252 2.280 12 0 yes 1.626 13 48
1 57 LYS QD 117 yes 85.0 84.0 0.120 0.142 0.023 5 1 no 0.592 0 1
1 58 GLU QB 94 yes 100.0 73.8 2.125 2.881 0.756 8 2 yes 1.350 3 18
1 58 GLU QG 79 no 75.0 62.6 7.607 12.143 4.536 9 2 yes 3.032 24 39
1 60 ILE QG 32 yes 100.0 39.7 8.740 22.030 13.289 14 3 yes 3.058 61 87
1 61 GLU QB 111 yes 80.0 33.3 0.484 1.453 0.969 6 1 yes 2.040 4 10
1 61 GLU QG 83 no 55.0 67.6 0.507 0.751 0.243 9 3 yes 1.133 1 7
1 62 TYR QB 88 yes 95.0 45.7 0.673 1.473 0.800 8 0 yes 1.294 4 17
1 63 TYR QB 99 no 100.0 99.1 1.444 1.457 0.013 7 0 no 0.374 0 0
1 64 VAL QG 8 no 80.0 25.3 2.544 10.072 7.529 20 4 yes 2.555 43 74
1 65 GLU QG 70 no 45.0 7.7 0.452 5.885 5.433 10 5 yes 3.155 19 35
1 66 TRP QB 128 yes 100.0 100.0 1.447 1.447 0.000 4 0 no 0.000 0 0
1 68 LEU QB 27 no 65.0 15.0 1.102 7.357 6.255 15 6 yes 3.391 43 53
1 68 LEU QD 11 no 70.0 47.2 0.443 0.939 0.496 19 9 yes 1.378 2 14
1 73 TYR QB 127 no 70.0 37.3 2.487 6.662 4.176 4 0 yes 3.695 29 35
1 75 GLU QG 126 no 5.0 99.8 0.010 0.010 0.000 4 0 no 0.017 0 0
1 76 PHE QB 58 no 70.0 48.1 1.247 2.589 1.343 11 2 yes 2.239 7 12
1 77 ARG QB 2 yes 80.0 22.2 1.232 5.546 4.314 24 7 yes 2.651 26 61
1 77 ARG QD 41 no 45.0 29.5 0.389 1.318 0.929 13 8 yes 2.110 5 12
1 77 ARG QG 21 no 45.0 11.0 0.273 2.469 2.197 16 7 yes 1.953 12 45
1 78 VAL QG 46 yes 85.0 75.5 2.886 3.821 0.935 12 3 yes 1.702 8 15
1 79 VAL QG 34 no 70.0 46.7 2.149 4.602 2.453 14 4 yes 2.504 26 39
1 80 GLU QB 69 no 60.0 2.2 0.117 5.265 5.149 10 3 yes 1.387 9 22
1 81 LEU QD 26 yes 80.0 43.6 1.239 2.845 1.605 15 5 yes 1.331 5 20
1 82 ASP QB 43 yes 95.0 65.7 1.197 1.824 0.626 12 2 yes 1.427 2 6
1 83 PRO QB 102 yes 100.0 75.0 0.423 0.564 0.141 7 1 no 0.592 0 1
1 83 PRO QD 125 no 100.0 100.0 0.002 0.002 0.000 4 0 no 0.172 0 0
1 84 SER QB 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 LYS QB 28 yes 90.0 30.1 3.764 12.492 8.728 15 8 yes 3.406 41 52
1 86 LYS QD 138 yes 85.0 42.7 0.476 1.116 0.640 2 0 yes 1.137 4 16
1 86 LYS QG 36 no 95.0 82.2 0.565 0.688 0.123 14 5 no 0.510 0 1
1 87 ILE QG 92 no 95.0 71.7 1.164 1.625 0.461 8 1 yes 1.752 1 7
1 88 GLU QG 45 yes 85.0 36.7 0.406 1.106 0.701 12 3 yes 1.335 5 12
1 89 VAL QG 5 yes 95.0 47.0 3.304 7.030 3.727 22 5 yes 2.372 20 35
1 91 TYR QB 78 no 80.0 15.7 0.250 1.596 1.346 9 1 yes 1.949 1 10
1 92 TYR QB 108 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.184 0 0
1 93 ASP QB 16 no 65.0 14.2 1.327 9.315 7.988 16 3 yes 3.247 40 60
1 94 LYS QE 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 ASN QB 25 yes 100.0 62.1 1.110 1.789 0.679 15 5 yes 1.751 3 18
1 95 ASN QD 72 yes 90.0 37.3 2.015 5.400 3.385 10 6 yes 1.977 13 25
1 96 LYS QB 57 yes 75.0 20.6 0.682 3.307 2.625 11 2 yes 1.839 19 27
1 97 LYS QB 77 yes 90.0 92.4 0.345 0.373 0.028 9 1 no 0.326 0 0
1 97 LYS QD 139 no 55.0 9.5 0.490 5.178 4.687 2 1 yes 2.814 21 26
1 98 LYS QB 50 no 65.0 19.1 2.516 13.184 10.668 12 5 yes 3.931 31 47
1 98 LYS QG 24 no 50.0 12.0 0.762 6.324 5.562 15 4 yes 3.896 31 42
1 99 GLU QB 59 yes 100.0 92.1 1.048 1.138 0.089 11 3 no 0.812 0 3
1 99 GLU QG 17 no 75.0 46.6 2.477 5.316 2.839 16 5 yes 1.992 15 61
1 100 GLU QB 47 no 100.0 52.0 8.115 15.599 7.484 12 4 yes 3.214 32 52
1 102 LYS QB 97 no 30.0 31.3 0.395 1.259 0.864 8 3 yes 0.750 0 16
1 102 LYS QD 122 no 95.0 44.9 2.058 4.582 2.524 4 0 yes 3.301 15 21
1 102 LYS QE 141 no 25.0 14.1 0.045 0.322 0.276 1 0 yes 1.539 3 3
1 102 LYS QG 136 no 95.0 99.9 0.007 0.007 0.000 3 1 no 0.288 0 0
1 103 SER QB 33 no 30.0 20.0 0.412 2.063 1.650 14 4 no 0.572 0 3
1 104 PHE QB 116 yes 100.0 75.9 0.891 1.173 0.282 5 0 yes 1.531 2 5
1 105 PRO QB 110 no 5.0 100.0 0.001 0.001 0.000 6 1 no 0.000 0 0
1 105 PRO QD 132 no 25.0 44.6 0.001 0.001 0.001 4 1 no 0.081 0 0
1 106 ILE QG 67 yes 95.0 46.1 1.818 3.941 2.123 10 1 yes 1.688 17 26
1 108 GLU QG 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 LYS QG 65 no 5.0 100.0 0.001 0.001 0.000 10 0 no 0.000 0 0
1 110 GLY QA 76 no 70.0 45.0 2.583 5.736 3.153 9 1 yes 2.410 26 38
1 111 PHE QB 101 no 85.0 75.3 0.980 1.301 0.321 7 1 no 0.509 0 1
1 112 VAL QG 19 no 100.0 43.4 9.746 22.437 12.691 16 6 yes 2.101 73 96
1 113 VAL QG 7 yes 100.0 94.6 2.534 2.678 0.144 20 4 no 0.630 0 1
1 114 PRO QB 135 yes 100.0 79.7 0.804 1.008 0.205 3 1 yes 1.678 2 2
1 114 PRO QD 142 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 115 ASP QB 115 no 100.0 0.0 0.000 0.003 0.003 5 0 no 0.224 0 0
1 116 LEU QD 3 no 75.0 21.2 1.837 8.673 6.836 23 5 yes 2.642 50 77
1 117 SER QB 91 yes 75.0 23.8 1.804 7.565 5.761 8 1 yes 2.354 16 32
1 118 GLU QB 87 yes 75.0 30.8 0.199 0.645 0.446 8 0 yes 1.124 3 9
1 119 HIS QB 75 yes 90.0 45.0 2.039 4.531 2.493 9 1 yes 1.878 9 20
1 120 ILE QG 10 no 65.0 1.1 0.217 20.484 20.267 19 4 yes 3.743 90 122
1 121 LYS QG 119 no 65.0 10.4 0.690 6.617 5.928 5 3 yes 2.266 15 17
1 122 ASN QB 62 no 100.0 57.9 5.841 10.094 4.253 11 4 yes 3.115 31 41
1 122 ASN QD 23 yes 95.0 52.3 5.314 10.163 4.850 16 9 yes 2.491 30 54
1 123 PRO QB 90 no 60.0 41.6 0.315 0.756 0.442 8 1 no 0.876 0 2
1 123 PRO QD 118 no 50.0 20.1 0.946 4.716 3.769 5 3 yes 1.651 11 37
1 124 GLY QA 109 no 95.0 97.2 0.601 0.619 0.017 6 1 no 0.297 0 0
1 125 PHE QB 13 no 100.0 64.2 8.134 12.667 4.533 18 6 yes 2.594 21 31
1 126 ASN QB 12 no 60.0 48.2 0.398 0.825 0.427 18 6 yes 1.654 2 9
1 126 ASN QD 61 no 10.0 45.3 0.110 0.243 0.133 11 4 no 0.983 0 4
1 127 LEU QB 39 no 95.0 58.3 3.828 6.568 2.740 13 4 yes 1.910 15 28
1 127 LEU QD 40 no 65.0 5.8 0.062 1.062 1.001 13 5 yes 1.557 1 3
1 128 ILE QG 31 no 70.0 10.8 0.220 2.026 1.806 14 3 yes 2.152 7 15
1 130 LYS QB 104 yes 90.0 94.6 0.202 0.214 0.012 7 2 no 0.320 0 0
1 130 LYS QG 89 no 90.0 35.4 0.380 1.075 0.695 8 1 yes 1.488 3 21
1 131 VAL QG 44 no 80.0 21.4 1.282 5.982 4.700 12 3 yes 2.748 18 33
1 132 VAL QG 120 yes 100.0 100.0 0.162 0.162 0.000 4 0 no 0.000 0 0
1 133 ILE QG 114 no 100.0 100.0 0.084 0.084 0.000 5 0 no 0.780 0 2
1 135 LYS QB 137 no 50.0 32.0 0.127 0.397 0.270 2 0 yes 1.168 2 5
1 136 LYS QB 100 no 65.0 11.4 0.122 1.076 0.954 7 1 yes 1.837 9 17
1 136 LYS QE 96 no 60.0 10.1 0.466 4.608 4.142 8 3 yes 3.061 17 29
stop_
save_
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