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 |
|
|
609411 |
5j17   |
30047 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5j17
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 137
_Stereo_assign_list.Swap_count 13
_Stereo_assign_list.Swap_percentage 9.5
_Stereo_assign_list.Deassign_count 27
_Stereo_assign_list.Deassign_percentage 19.7
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 33.878
_Stereo_assign_list.Total_e_high_states 349.529
_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 11 SER QB 130 no 100.0 85.7 0.035 0.041 0.006 2 0 no 0.086 0 0
1 12 PRO QB 91 no 60.0 20.0 0.045 0.227 0.182 8 5 no 0.377 0 0
1 12 PRO QD 65 no 60.0 29.0 0.053 0.182 0.129 12 7 no 0.377 0 0
1 12 PRO QG 120 no 60.0 26.9 0.024 0.088 0.065 4 2 no 0.405 0 0
1 13 GLN QB 112 no 60.0 37.7 0.010 0.026 0.016 5 1 no 0.212 0 0
1 13 GLN QG 137 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 14 LYS QB 92 no 30.0 19.4 0.001 0.007 0.005 8 6 no 0.223 0 0
1 14 LYS QD 115 no 60.0 44.3 0.012 0.027 0.015 5 4 no 0.339 0 0
1 14 LYS QE 122 yes 90.0 46.3 0.130 0.281 0.151 4 4 no 0.723 0 3
1 14 LYS QG 77 no 60.0 43.6 0.125 0.288 0.162 11 9 no 0.723 0 3
1 15 PRO QB 90 no 100.0 100.0 0.974 0.974 0.000 8 3 no 0.000 0 0
1 15 PRO QD 43 no 90.0 97.6 0.246 0.252 0.006 15 10 no 0.223 0 0
1 15 PRO QG 99 no 70.0 72.9 0.106 0.145 0.039 7 4 no 0.375 0 0
1 16 ILE QG 62 no 100.0 100.0 0.071 0.071 0.000 12 2 no 0.343 0 0
1 17 VAL QG 38 no 60.0 50.9 2.908 5.713 2.805 15 3 yes 1.737 31 42
1 18 ARG QB 52 no 100.0 99.1 4.600 4.642 0.042 14 8 no 0.149 0 0
1 18 ARG QD 121 no 10.0 9.3 0.003 0.031 0.029 4 4 no 0.485 0 0
1 18 ARG QG 15 no 100.0 98.1 1.484 1.513 0.029 20 8 no 0.197 0 0
1 19 VAL QG 13 no 30.0 3.6 0.030 0.849 0.819 20 5 yes 0.780 0 19
1 20 PHE QB 61 no 100.0 99.5 1.776 1.785 0.009 12 2 no 0.138 0 0
1 20 PHE QD 74 no 100.0 99.6 18.465 18.532 0.067 11 8 no 0.405 0 0
1 20 PHE QE 100 no 100.0 100.0 51.575 51.577 0.002 7 7 no 0.088 0 0
1 21 LEU QB 67 yes 100.0 59.1 0.350 0.592 0.242 12 8 no 0.065 0 0
1 21 LEU QD 6 no 60.0 34.6 0.539 1.556 1.018 25 14 yes 1.304 3 23
1 22 PRO QB 83 no 80.0 14.7 0.021 0.141 0.120 9 6 no 0.044 0 0
1 22 PRO QD 17 no 100.0 92.9 3.392 3.651 0.259 20 17 yes 0.677 0 6
1 22 PRO QG 46 no 100.0 82.0 3.151 3.842 0.691 15 13 no 0.127 0 0
1 23 ASN QD 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LYS QB 80 no 100.0 90.4 0.892 0.986 0.094 9 2 no 0.413 0 0
1 24 LYS QD 113 no 50.0 35.7 0.072 0.201 0.129 5 3 no 0.413 0 0
1 24 LYS QE 135 no 20.0 97.8 0.052 0.053 0.001 1 0 no 0.064 0 0
1 24 LYS QG 124 no 100.0 99.9 1.846 1.847 0.002 3 0 no 0.087 0 0
1 25 GLN QB 21 no 100.0 84.5 3.637 4.301 0.665 18 9 no 0.633 0 1
1 25 GLN QG 41 no 90.0 81.7 0.871 1.066 0.195 15 7 no 0.130 0 0
1 26 ARG QB 58 no 70.0 76.4 0.513 0.672 0.158 13 6 no 0.482 0 0
1 26 ARG QD 89 no 70.0 38.1 0.096 0.253 0.156 8 3 no 0.482 0 0
1 26 ARG QG 108 no 100.0 99.9 3.420 3.422 0.002 6 4 no 0.088 0 0
1 28 VAL QG 11 no 80.0 72.5 1.497 2.065 0.568 21 9 yes 1.359 2 4
1 29 VAL QG 10 no 90.0 0.5 0.001 0.250 0.248 21 9 no 0.000 0 0
1 30 PRO QB 88 no 100.0 96.2 0.538 0.560 0.021 8 1 no 0.164 0 0
1 30 PRO QD 107 no 100.0 94.4 2.793 2.958 0.165 6 4 no 0.000 0 0
1 32 ARG QB 30 no 90.0 92.7 2.747 2.964 0.217 16 4 yes 1.371 1 1
1 32 ARG QD 136 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 32 ARG QG 110 no 90.0 78.5 0.469 0.597 0.129 5 0 no 0.935 0 2
1 33 CYS QB 126 no 50.0 20.6 0.055 0.266 0.211 3 1 no 0.510 0 1
1 34 GLY QA 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 VAL QG 5 no 70.0 50.1 0.625 1.247 0.622 27 11 no 0.946 0 1
1 37 VAL QG 25 no 70.0 99.3 3.548 3.574 0.026 17 2 no 0.265 0 0
1 38 ARG QB 9 no 50.0 52.7 0.156 0.295 0.140 22 11 no 0.704 0 2
1 38 ARG QD 84 no 50.0 29.6 0.050 0.171 0.120 9 9 yes 1.268 1 1
1 38 ARG QG 51 no 50.0 1.7 0.004 0.207 0.203 14 8 no 0.795 0 3
1 39 ASP QB 69 yes 90.0 85.7 0.546 0.637 0.091 11 3 no 0.946 0 1
1 40 SER QB 4 no 60.0 44.2 0.887 2.007 1.120 27 9 yes 1.614 4 9
1 41 LEU QB 57 no 80.0 66.7 0.013 0.019 0.006 13 5 no 0.000 0 0
1 41 LEU QD 20 no 80.0 79.8 4.433 5.552 1.120 18 8 yes 1.783 3 9
1 42 LYS QB 27 no 100.0 98.4 4.465 4.536 0.071 17 6 no 0.559 0 1
1 42 LYS QD 134 no 100.0 100.0 0.108 0.108 0.000 2 2 no 0.000 0 0
1 42 LYS QE 128 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 42 LYS QG 40 no 100.0 99.3 1.335 1.344 0.010 15 7 no 0.133 0 0
1 43 LYS QB 132 no 10.0 100.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 43 LYS QD 116 no 80.0 99.8 1.971 1.975 0.004 5 5 no 0.100 0 0
1 43 LYS QE 106 no 80.0 38.3 0.105 0.273 0.168 6 4 no 0.934 0 2
1 43 LYS QG 32 no 100.0 92.8 2.227 2.400 0.172 16 6 no 0.934 0 2
1 45 LEU QB 7 yes 100.0 68.6 0.380 0.554 0.174 23 11 no 0.226 0 0
1 45 LEU QD 3 no 90.0 88.8 9.150 10.309 1.159 28 13 yes 1.846 4 5
1 46 MET QB 56 no 90.0 92.8 5.715 6.161 0.446 13 5 yes 1.461 2 4
1 46 MET QG 118 no 20.0 55.5 0.077 0.139 0.062 4 1 no 0.351 0 0
1 47 MET QB 125 no 100.0 100.0 3.389 3.390 0.001 3 1 no 0.046 0 0
1 47 MET QG 104 no 100.0 99.2 0.440 0.444 0.004 6 3 no 0.100 0 0
1 48 ARG QB 18 no 100.0 96.6 4.594 4.757 0.163 19 8 no 0.771 0 3
1 48 ARG QD 36 no 70.0 53.8 1.061 1.974 0.913 16 11 yes 1.122 2 6
1 48 ARG QG 131 no 80.0 97.5 0.206 0.212 0.005 2 1 no 0.140 0 0
1 49 GLY QA 101 no 90.0 100.0 0.031 0.031 0.000 6 0 no 0.000 0 0
1 50 LEU QB 33 yes 100.0 53.2 0.311 0.585 0.274 16 8 no 0.300 0 0
1 50 LEU QD 35 no 60.0 38.7 0.374 0.968 0.594 16 11 yes 1.229 5 10
1 51 ILE QG 60 yes 100.0 99.4 0.121 0.122 0.001 12 0 no 0.063 0 0
1 52 PRO QB 66 no 100.0 99.2 0.091 0.091 0.001 12 8 no 0.000 0 0
1 52 PRO QD 19 no 100.0 100.0 0.560 0.560 0.000 19 10 no 0.000 0 0
1 52 PRO QG 55 yes 80.0 96.8 0.246 0.254 0.008 14 11 no 0.044 0 0
1 53 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 53 GLU QG 78 no 60.0 5.1 0.006 0.110 0.105 10 3 no 0.588 0 1
1 54 CYS QB 87 no 80.0 24.2 0.270 1.116 0.846 8 1 no 0.196 0 0
1 55 CYS QB 14 yes 100.0 100.0 0.348 0.348 0.000 20 6 no 0.000 0 0
1 57 VAL QG 1 no 100.0 99.0 5.867 5.923 0.057 33 12 no 0.636 0 1
1 58 TYR QB 31 no 100.0 68.4 0.022 0.033 0.010 16 6 no 0.243 0 0
1 58 TYR QD 24 no 100.0 99.3 36.923 37.167 0.244 18 11 yes 1.531 1 1
1 58 TYR QE 37 no 100.0 99.9 67.492 67.529 0.037 16 13 no 0.336 0 0
1 59 ARG QB 44 no 90.0 72.0 1.802 2.504 0.702 15 11 yes 1.047 1 3
1 59 ARG QD 54 no 50.0 6.8 0.085 1.258 1.172 14 11 no 0.093 0 0
1 59 ARG QG 16 no 100.0 95.7 0.447 0.467 0.020 20 11 no 0.344 0 0
1 60 ILE QG 29 no 30.0 87.3 0.204 0.233 0.030 16 4 yes 1.044 1 3
1 61 GLN QB 72 no 100.0 92.1 0.060 0.065 0.005 11 5 no 0.236 0 0
1 61 GLN QE 133 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 61 GLN QG 76 no 80.0 83.7 1.524 1.821 0.297 11 9 yes 1.410 1 1
1 62 ASP QB 98 no 70.0 45.2 0.120 0.264 0.145 7 3 no 0.482 0 0
1 63 GLY QA 94 no 100.0 100.0 1.036 1.036 0.000 7 0 no 0.000 0 0
1 64 GLU QB 71 no 100.0 81.1 0.378 0.466 0.088 11 5 no 0.444 0 0
1 64 GLU QG 34 no 40.0 61.8 0.954 1.545 0.590 16 9 yes 0.767 0 15
1 65 LYS QB 8 yes 90.0 37.6 0.119 0.317 0.198 23 15 no 0.545 0 1
1 65 LYS QD 42 no 90.0 89.2 0.085 0.096 0.010 15 10 no 0.387 0 0
1 65 LYS QE 127 no 90.0 80.5 1.094 1.360 0.266 3 3 yes 1.450 1 2
1 65 LYS QG 12 no 100.0 93.1 0.903 0.970 0.067 21 11 no 0.356 0 0
1 66 LYS QB 73 no 60.0 18.5 0.090 0.489 0.399 11 6 yes 1.330 1 3
1 66 LYS QD 119 no 50.0 31.8 0.028 0.087 0.060 4 2 no 0.528 0 1
1 66 LYS QE 109 no 50.0 49.7 0.176 0.354 0.178 6 6 yes 1.248 1 1
1 66 LYS QG 75 yes 100.0 96.9 0.691 0.713 0.022 11 9 no 0.211 0 0
1 67 PRO QB 53 no 100.0 98.3 0.755 0.768 0.013 14 9 no 0.136 0 0
1 67 PRO QD 45 no 60.0 61.7 0.192 0.311 0.119 15 12 no 0.528 0 1
1 67 PRO QG 50 no 40.0 67.2 0.265 0.395 0.129 14 8 no 0.374 0 0
1 68 ILE QG 103 no 70.0 77.4 2.066 2.669 0.603 6 1 yes 1.271 3 3
1 69 GLY QA 68 no 100.0 100.0 1.369 1.370 0.001 11 0 no 0.049 0 0
1 70 TRP QB 48 no 100.0 99.7 3.152 3.163 0.011 14 3 no 0.091 0 0
1 71 ASP QB 96 no 50.0 18.5 0.048 0.261 0.212 7 1 no 0.288 0 0
1 73 ASP QB 85 no 70.0 80.7 0.032 0.040 0.008 8 0 no 0.153 0 0
1 74 ILE QG 95 no 100.0 99.9 0.488 0.488 0.001 7 1 no 0.076 0 0
1 75 SER QB 102 no 50.0 43.9 0.221 0.504 0.283 6 1 yes 1.059 1 3
1 76 TRP QB 47 no 100.0 97.4 0.528 0.542 0.014 14 2 no 0.240 0 0
1 77 LEU QB 97 no 100.0 94.8 1.504 1.586 0.082 7 3 no 0.000 0 0
1 77 LEU QD 22 no 60.0 48.8 1.325 2.715 1.390 18 10 yes 1.731 5 10
1 79 GLY QA 86 no 100.0 83.1 1.536 1.848 0.312 8 1 no 0.057 0 0
1 80 GLU QB 93 no 90.0 65.1 3.213 4.935 1.722 8 7 no 0.090 0 0
1 80 GLU QG 114 no 60.0 98.5 0.717 0.729 0.011 5 4 no 0.090 0 0
1 81 GLU QB 63 yes 100.0 100.0 0.131 0.131 0.000 12 6 no 0.000 0 0
1 81 GLU QG 59 no 60.0 26.4 0.082 0.311 0.229 13 7 no 0.667 0 4
1 82 LEU QB 28 no 70.0 38.8 0.133 0.342 0.209 17 7 no 0.500 0 1
1 82 LEU QD 23 no 70.0 59.0 2.762 4.681 1.919 18 11 yes 1.983 9 10
1 83 HIS QB 79 no 100.0 99.5 0.059 0.060 0.000 9 2 no 0.405 0 0
1 84 VAL QG 2 no 100.0 96.6 5.865 6.071 0.206 32 12 no 0.099 0 0
1 85 GLU QB 39 no 100.0 99.8 3.147 3.154 0.007 15 5 no 0.079 0 0
1 85 GLU QG 70 no 70.0 82.7 0.164 0.199 0.034 11 5 no 0.336 0 0
1 86 VAL QG 64 no 80.0 74.6 6.788 9.100 2.312 12 7 yes 2.426 6 12
1 87 LEU QB 49 no 100.0 100.0 0.260 0.260 0.000 14 4 no 0.000 0 0
1 87 LEU QD 26 no 40.0 66.4 0.778 1.173 0.394 17 4 yes 0.900 0 5
1 88 GLU QB 82 no 60.0 10.9 0.065 0.592 0.527 9 5 no 0.497 0 0
1 88 GLU QG 105 yes 100.0 99.0 0.263 0.265 0.003 6 4 no 0.124 0 0
1 89 ASN QB 123 no 70.0 0.9 0.000 0.029 0.029 3 0 no 0.312 0 0
1 90 VAL QG 111 yes 100.0 100.0 0.176 0.176 0.000 5 1 no 0.000 0 0
stop_
save_
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