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 |
|
|
573344 |
2m5s   |
18566 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m5s
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 140
_Stereo_assign_list.Swap_count 27
_Stereo_assign_list.Swap_percentage 19.3
_Stereo_assign_list.Deassign_count 19
_Stereo_assign_list.Deassign_percentage 13.6
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 22.382
_Stereo_assign_list.Total_e_high_states 289.791
_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 12 GLY QA 132 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 13 ILE QG 85 no 73.3 55.2 0.552 0.999 0.447 12 0 yes 1.142 10 48
1 15 VAL QG 1 no 100.0 99.8 14.457 14.482 0.025 59 28 no 0.134 0 0
1 16 SER QB 41 no 73.3 49.1 0.273 0.555 0.282 24 6 yes 1.303 7 18
1 17 GLY QA 56 no 100.0 100.0 0.005 0.005 0.000 19 5 no 0.294 0 0
1 19 GLN QB 55 no 100.0 84.5 0.000 0.000 0.000 20 11 no 0.014 0 0
1 19 GLN QG 140 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 20 SER QB 71 no 73.3 38.1 0.044 0.117 0.072 16 5 no 0.528 0 2
1 21 PHE QB 45 yes 93.3 94.3 0.130 0.138 0.008 23 11 no 0.429 0 0
1 22 LYS QB 139 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 22 LYS QD 97 yes 86.7 60.9 1.566 2.572 1.006 10 5 yes 1.698 17 19
1 22 LYS QE 128 no 63.3 54.9 0.463 0.842 0.380 2 2 no 0.702 0 9
1 22 LYS QG 63 yes 83.3 39.8 0.282 0.707 0.425 18 10 yes 1.167 9 11
1 23 PRO QB 43 yes 100.0 100.0 2.086 2.087 0.001 24 17 no 0.108 0 0
1 23 PRO QD 4 yes 100.0 96.3 0.488 0.506 0.019 49 36 no 0.232 0 0
1 23 PRO QG 23 no 6.7 100.0 0.001 0.001 0.000 33 20 no 0.026 0 0
1 24 VAL QG 96 no 63.3 33.0 0.253 0.767 0.514 10 4 yes 1.057 5 19
1 26 TRP QB 131 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 28 LEU QB 92 no 50.0 3.0 0.010 0.316 0.307 11 10 no 0.385 0 0
1 28 LEU QD 91 no 86.7 92.0 0.050 0.054 0.004 11 9 no 0.091 0 0
1 31 ASP QB 110 no 16.7 96.9 0.006 0.006 0.000 6 0 no 0.061 0 0
1 32 GLY QA 81 no 20.0 18.3 0.069 0.379 0.310 14 9 yes 2.224 3 4
1 33 ASN QB 95 no 40.0 94.9 0.002 0.002 0.000 10 1 no 0.025 0 0
1 34 LYS QD 138 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 34 LYS QG 116 no 100.0 49.3 0.000 0.000 0.000 5 1 no 0.069 0 0
1 36 ASN QB 100 no 66.7 73.4 0.019 0.026 0.007 9 1 no 0.456 0 0
1 37 VAL QG 127 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 38 ASP QB 108 no 66.7 31.0 0.002 0.007 0.005 7 2 no 0.340 0 0
1 40 ARG QB 121 no 23.3 76.2 0.002 0.002 0.001 4 3 no 0.093 0 0
1 40 ARG QD 74 no 70.0 90.5 0.086 0.094 0.009 16 9 no 0.903 0 4
1 40 ARG QG 106 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 41 PHE QB 49 no 100.0 100.0 0.074 0.074 0.000 20 6 no 0.592 0 2
1 44 VAL QG 46 no 100.0 99.9 9.883 9.895 0.012 22 11 no 0.127 0 0
1 46 LEU QB 29 yes 100.0 99.8 0.981 0.983 0.002 30 5 no 0.063 0 0
1 46 LEU QD 8 no 100.0 99.5 20.847 20.949 0.102 43 21 no 0.146 0 0
1 47 SER QB 130 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 51 GLY QA 59 no 26.7 100.0 0.007 0.007 0.000 18 2 no 0.000 0 0
1 52 MET QB 30 no 100.0 100.0 0.692 0.692 0.000 30 14 no 0.027 0 0
1 52 MET QG 120 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 53 LYS QB 69 yes 93.3 91.8 0.129 0.141 0.012 17 11 no 0.534 0 1
1 53 LYS QD 125 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 53 LYS QG 75 no 96.7 58.1 0.039 0.067 0.028 15 4 yes 1.227 1 2
1 54 ARG QB 48 no 93.3 50.9 0.072 0.141 0.069 21 17 no 0.534 0 1
1 54 ARG QD 73 no 93.3 100.0 0.027 0.027 0.000 16 9 no 0.000 0 0
1 54 ARG QG 78 no 66.7 50.3 0.003 0.006 0.003 15 9 no 0.441 0 0
1 55 GLY QA 117 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 56 ASP QB 31 no 60.0 44.3 0.446 1.006 0.560 29 7 yes 1.028 5 22
1 57 LYS QB 15 yes 100.0 74.7 12.102 16.194 4.092 37 14 no 0.179 0 0
1 57 LYS QD 101 no 80.0 58.6 0.693 1.182 0.490 9 2 yes 1.645 6 11
1 57 LYS QE 129 no 90.0 94.9 0.064 0.067 0.003 1 0 no 0.906 0 3
1 57 LYS QG 57 no 16.7 57.6 0.004 0.006 0.003 19 8 no 0.203 0 0
1 58 ILE QG 19 no 100.0 0.0 0.000 0.000 0.000 33 7 no 0.000 0 0
1 59 SER QB 24 no 20.0 48.3 0.007 0.014 0.007 32 16 no 0.243 0 0
1 60 PHE QB 32 no 80.0 84.4 0.024 0.028 0.004 29 10 no 0.850 0 1
1 62 GLY QA 53 no 100.0 88.6 2.956 3.336 0.381 20 10 no 0.000 0 0
1 63 VAL QG 14 no 100.0 99.9 20.880 20.892 0.012 37 11 no 0.159 0 0
1 64 LYS QB 22 no 53.3 96.6 0.007 0.007 0.000 33 19 no 0.047 0 0
1 64 LYS QD 58 no 46.7 91.7 0.021 0.022 0.002 19 17 no 0.668 0 1
1 64 LYS QE 25 no 70.0 30.0 0.434 1.446 1.012 32 24 yes 1.286 5 17
1 64 LYS QG 37 yes 100.0 90.4 0.468 0.518 0.050 27 15 no 0.000 0 0
1 65 PHE QB 64 no 6.7 100.0 0.022 0.022 0.000 17 4 no 0.000 0 0
1 66 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0
1 66 LEU QD 102 no 86.7 91.9 6.615 7.199 0.584 9 4 yes 1.505 2 8
1 68 GLN QB 137 no 6.7 100.0 0.001 0.001 0.000 1 1 no 0.000 0 0
1 68 GLN QG 114 no 46.7 60.4 0.076 0.126 0.050 6 3 no 0.813 0 3
1 69 MET QB 89 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 69 MET QG 35 yes 86.7 84.3 0.126 0.149 0.023 29 20 no 0.668 0 1
1 71 LYS QB 80 no 76.7 56.5 0.000 0.001 0.000 14 4 no 0.073 0 0
1 71 LYS QE 124 no 66.7 25.7 0.056 0.219 0.163 3 2 yes 1.275 3 4
1 71 LYS QG 86 no 83.3 69.8 0.016 0.023 0.007 12 6 no 0.631 0 1
1 73 VAL QG 107 no 100.0 99.7 4.500 4.512 0.012 7 1 no 0.104 0 0
1 74 LEU QB 105 yes 90.0 69.2 0.205 0.297 0.091 8 4 no 0.404 0 0
1 74 LEU QD 104 no 10.0 100.0 0.009 0.009 0.000 8 4 no 0.295 0 0
1 76 GLN QB 93 no 100.0 100.0 0.003 0.003 0.000 10 0 no 0.155 0 0
1 76 GLN QG 136 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 77 ASP QB 50 no 13.3 93.2 0.002 0.002 0.000 20 7 no 0.047 0 0
1 80 PHE QB 17 no 100.0 0.0 0.000 0.000 0.000 35 10 no 0.000 0 0
1 81 SER QB 135 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 82 VAL QG 7 no 100.0 99.6 14.748 14.813 0.065 43 15 no 0.505 0 1
1 84 ARG QB 47 yes 100.0 100.0 0.183 0.183 0.000 21 15 no 0.000 0 0
1 84 ARG QD 68 no 43.3 65.1 0.089 0.136 0.047 17 11 no 0.884 0 6
1 84 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 15 8 no 0.000 0 0
1 85 VAL QG 10 no 100.0 88.6 16.045 18.104 2.059 39 16 no 0.535 0 1
1 86 VAL QG 52 no 100.0 99.9 11.703 11.721 0.017 20 10 no 0.527 0 1
1 87 ASP QB 112 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.002 0 0
1 88 GLY QA 70 yes 100.0 99.1 2.014 2.032 0.018 16 3 no 0.206 0 0
1 90 HIS QB 28 yes 100.0 99.9 1.784 1.785 0.001 30 3 no 0.070 0 0
1 91 VAL QG 79 no 100.0 97.8 1.069 1.093 0.024 14 3 no 0.140 0 0
1 92 GLU QB 42 yes 100.0 100.0 0.171 0.171 0.000 24 8 no 0.000 0 0
1 92 GLU QG 54 no 100.0 100.0 0.017 0.017 0.000 20 11 no 0.527 0 1
1 93 ILE QG 72 no 73.3 31.2 0.002 0.006 0.004 16 6 no 0.065 0 0
1 95 PRO QB 66 no 100.0 100.0 0.000 0.000 0.000 17 8 no 0.101 0 0
1 95 PRO QD 9 yes 86.7 99.9 0.471 0.472 0.000 39 12 no 0.100 0 0
1 95 PRO QG 67 no 100.0 100.0 0.000 0.000 0.000 17 9 no 0.009 0 0
1 96 LYS QB 39 yes 100.0 81.9 0.480 0.586 0.106 26 14 no 0.210 0 0
1 96 LYS QD 26 yes 100.0 52.5 0.568 1.082 0.514 31 20 no 0.031 0 0
1 96 LYS QG 27 yes 100.0 95.7 1.406 1.469 0.062 31 23 no 0.038 0 0
1 97 PRO QB 123 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 97 PRO QD 11 yes 100.0 100.0 0.142 0.142 0.000 38 19 no 0.020 0 0
1 97 PRO QG 21 no 43.3 67.2 0.032 0.048 0.016 33 16 no 0.665 0 1
1 98 VAL QG 3 no 86.7 78.8 11.212 14.237 3.025 49 28 yes 2.204 17 32
1 100 LEU QB 33 no 100.0 99.1 2.308 2.329 0.021 29 12 no 0.456 0 0
1 100 LEU QD 62 no 93.3 94.5 9.888 10.467 0.579 18 9 yes 1.676 8 8
1 101 ASP QB 60 no 100.0 100.0 0.070 0.070 0.000 18 4 no 0.987 0 3
1 102 ASP QB 40 yes 100.0 100.0 0.680 0.680 0.000 25 9 no 0.000 0 0
1 103 VAL QG 94 no 56.7 71.7 0.495 0.690 0.196 10 1 no 0.596 0 6
1 104 SER QB 83 no 10.0 57.9 0.032 0.055 0.023 13 2 no 0.549 0 2
1 105 LEU QB 38 yes 100.0 99.8 1.967 1.970 0.004 27 16 no 0.045 0 0
1 105 LEU QD 6 no 100.0 85.9 5.588 6.503 0.915 45 22 no 0.145 0 0
1 106 SER QB 76 no 70.0 81.2 0.735 0.905 0.170 15 7 no 0.934 0 9
1 107 PRO QB 84 no 100.0 0.0 0.000 0.000 0.000 13 6 no 0.000 0 0
1 107 PRO QD 134 no 3.3 66.6 0.000 0.000 0.000 1 1 no 0.022 0 0
1 107 PRO QG 88 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 108 GLU QB 98 no 93.3 82.1 0.009 0.010 0.002 10 6 no 0.386 0 0
1 108 GLU QG 99 no 100.0 0.0 0.000 0.000 0.000 10 7 no 0.000 0 0
1 109 GLN QB 16 yes 76.7 68.8 0.657 0.956 0.298 37 25 no 0.069 0 0
1 109 GLN QE 109 no 46.7 40.1 0.238 0.594 0.355 7 5 yes 1.047 1 3
1 109 GLN QG 12 no 33.3 20.9 0.011 0.051 0.040 38 27 no 0.829 0 1
1 110 ARG QB 133 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 110 ARG QD 61 no 10.0 15.8 0.021 0.135 0.114 18 6 yes 1.529 1 3
1 110 ARG QG 111 no 56.7 29.6 0.296 1.001 0.705 6 1 yes 1.525 17 17
1 112 TYR QB 34 no 93.3 23.7 0.009 0.037 0.028 29 15 no 0.169 0 0
1 114 ASN QB 90 no 100.0 0.0 0.000 0.000 0.000 11 7 no 0.000 0 0
1 114 ASN QD 115 yes 90.0 95.1 0.400 0.420 0.021 5 0 no 0.667 0 1
1 115 VAL QG 5 no 100.0 100.0 18.397 18.398 0.001 48 19 no 0.082 0 0
1 116 ASN QB 20 yes 76.7 46.8 0.424 0.906 0.482 33 15 yes 2.556 4 11
1 116 ASN QD 122 no 23.3 99.8 0.305 0.305 0.001 3 0 no 0.127 0 0
1 118 SER QB 65 no 46.7 30.0 0.185 0.618 0.433 17 5 yes 1.098 1 24
1 119 LEU QB 18 no 100.0 99.7 1.325 1.328 0.004 35 15 no 0.134 0 0
1 119 LEU QD 2 no 100.0 99.7 18.572 18.625 0.053 52 21 no 0.665 0 1
1 121 ASP QB 82 no 93.3 81.5 0.060 0.073 0.014 13 2 no 0.670 0 1
1 123 MET QB 113 no 100.0 100.0 3.470 3.472 0.002 6 3 no 0.115 0 0
1 125 VAL QG 13 no 100.0 98.4 20.444 20.768 0.324 37 8 no 0.111 0 0
1 126 ASN QB 36 no 100.0 100.0 0.855 0.855 0.000 28 10 no 0.025 0 0
1 126 ASN QD 118 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 127 ILE QG 44 yes 100.0 99.2 3.558 3.587 0.029 23 4 no 0.179 0 0
1 128 LEU QB 119 yes 100.0 100.0 1.163 1.163 0.000 4 3 no 0.015 0 0
1 128 LEU QD 51 no 100.0 100.0 9.770 9.774 0.004 20 10 no 0.204 0 0
1 129 ASN QB 103 no 70.0 60.6 0.011 0.019 0.007 8 0 no 0.268 0 0
1 130 VAL QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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