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 |
|
|
623244 |
5nwm   |
34131 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5nwm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 156
_Stereo_assign_list.Swap_count 22
_Stereo_assign_list.Swap_percentage 14.1
_Stereo_assign_list.Deassign_count 43
_Stereo_assign_list.Deassign_percentage 27.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 64.250
_Stereo_assign_list.Total_e_high_states 292.241
_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 7 GLU QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 SER QB 43 no 90.0 88.9 1.740 1.958 0.217 5 0 yes 1.381 2 4
1 9 PHE QB 63 no 100.0 99.7 0.987 0.990 0.003 4 0 no 0.141 0 0
1 10 MET QB 31 no 90.0 86.1 1.926 2.237 0.311 6 0 yes 1.137 4 6
1 10 MET QG 138 yes 90.0 86.1 0.784 0.911 0.127 2 0 yes 1.169 2 2
1 12 LYS QB 137 no 55.0 23.0 0.004 0.016 0.013 2 0 no 0.326 0 0
1 12 LYS QD 153 no 50.0 14.1 0.011 0.076 0.066 1 0 no 0.478 0 0
1 12 LYS QG 136 no 75.0 42.6 0.002 0.005 0.003 2 0 no 0.195 0 0
1 13 GLN QB 19 no 95.0 92.5 6.197 6.697 0.500 8 0 yes 1.561 3 4
1 13 GLN QG 62 no 95.0 78.6 1.239 1.576 0.337 4 0 yes 2.145 2 2
1 14 ASP QB 42 yes 80.0 69.2 0.876 1.266 0.390 5 0 no 0.978 0 8
1 17 GLY QA 32 no 95.0 63.4 0.773 1.220 0.447 6 2 no 0.977 0 3
1 18 LYS QB 61 no 65.0 96.9 0.007 0.007 0.000 4 0 no 0.061 0 0
1 21 SER QB 60 no 55.0 30.2 0.216 0.713 0.498 4 0 yes 1.208 11 11
1 23 ASP QB 18 no 95.0 98.2 0.129 0.132 0.002 8 0 no 0.186 0 0
1 25 SER QB 135 no 80.0 47.2 0.062 0.132 0.070 2 0 no 0.727 0 5
1 27 LEU QB 134 no 95.0 93.2 1.692 1.816 0.124 2 0 yes 1.500 1 1
1 27 LEU QD 33 no 75.0 1.4 0.016 1.167 1.151 6 4 yes 2.841 5 10
1 35 TRP QB 41 yes 100.0 94.5 1.404 1.486 0.082 5 0 no 0.278 0 0
1 36 GLU QB 133 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.083 0 0
1 36 GLU QG 47 no 95.0 67.2 1.795 2.672 0.877 5 3 yes 1.830 6 12
1 38 LEU QB 82 no 85.0 63.8 0.040 0.062 0.023 3 1 no 0.549 0 1
1 38 LEU QD 46 no 75.0 29.9 0.432 1.447 1.015 5 2 yes 1.799 2 3
1 39 VAL QG 10 no 100.0 96.2 3.447 3.582 0.135 10 3 yes 1.645 1 1
1 41 LYS QB 132 no 50.0 96.7 0.007 0.007 0.000 2 0 no 0.050 0 0
1 41 LYS QD 131 no 90.0 82.6 0.022 0.026 0.005 2 0 no 0.245 0 0
1 42 CYS QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 TYR QB 59 no 100.0 84.9 0.068 0.080 0.012 4 0 no 0.099 0 0
1 46 PHE QB 64 no 100.0 74.6 8.671 11.617 2.946 4 2 no 0.294 0 0
1 46 PHE QD 129 no 60.0 93.9 0.001 0.001 0.000 2 0 no 0.029 0 0
1 47 PHE QB 24 no 95.0 60.2 1.775 2.948 1.173 7 2 yes 1.738 9 17
1 47 PHE QD 65 no 75.0 61.1 2.398 3.928 1.530 4 3 yes 1.863 5 11
1 48 GLN QB 128 no 100.0 98.2 0.000 0.000 0.000 2 0 no 0.063 0 0
1 49 PRO QB 58 no 100.0 91.2 1.267 1.389 0.122 4 0 no 0.394 0 0
1 50 GLN QB 30 yes 100.0 89.2 0.188 0.211 0.023 6 0 no 0.121 0 0
1 50 GLN QE 152 no 100.0 99.7 0.900 0.902 0.002 1 0 no 0.165 0 0
1 50 GLN QG 127 no 70.0 57.5 0.150 0.262 0.111 2 0 no 0.838 0 9
1 51 GLY QA 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 SER QB 40 no 80.0 11.4 0.045 0.392 0.347 5 0 yes 0.744 0 17
1 56 TYR QB 26 yes 100.0 89.1 3.244 3.639 0.395 7 3 no 0.577 0 3
1 56 TYR QD 23 yes 100.0 92.8 10.691 11.515 0.824 7 2 yes 1.403 10 13
1 56 TYR QE 156 no 75.0 77.3 0.136 0.176 0.040 1 1 no 0.248 0 0
1 58 ARG QB 27 no 10.0 0.0 0.000 0.810 0.810 7 4 no 0.684 0 2
1 58 ARG QD 125 no 65.0 73.2 0.033 0.045 0.012 2 0 no 0.309 0 0
1 59 GLN QB 124 no 100.0 50.9 0.005 0.010 0.005 2 0 no 0.439 0 0
1 59 GLN QE 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.094 0 0
1 60 LEU QD 39 no 100.0 100.0 0.006 0.006 0.000 5 0 no 0.342 0 0
1 61 PHE QB 45 yes 90.0 77.6 0.910 1.172 0.262 5 2 no 0.826 0 1
1 62 GLN QE 122 yes 100.0 98.3 1.426 1.451 0.025 2 0 no 0.321 0 0
1 62 GLN QG 121 no 15.0 8.6 0.002 0.025 0.022 2 0 no 0.592 0 1
1 63 GLU QB 120 no 55.0 99.7 0.001 0.001 0.000 2 0 no 0.006 0 0
1 63 GLU QG 29 no 100.0 87.6 1.783 2.036 0.253 6 0 yes 1.271 1 7
1 64 VAL QG 6 no 100.0 100.0 0.153 0.153 0.000 11 0 no 0.000 0 0
1 65 MET QB 57 no 65.0 92.2 0.263 0.285 0.022 4 0 no 0.222 0 0
1 65 MET QG 151 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 67 ARG QB 56 no 100.0 99.9 1.436 1.436 0.001 4 0 no 0.031 0 0
1 67 ARG QG 38 no 100.0 99.2 0.668 0.673 0.005 5 0 no 0.109 0 0
1 68 GLY QA 8 no 100.0 88.3 4.336 4.910 0.574 11 4 no 0.488 0 0
1 71 SER QB 55 yes 80.0 64.5 0.295 0.457 0.162 4 0 no 0.905 0 4
1 72 SER QB 28 no 60.0 19.3 0.246 1.275 1.029 7 5 yes 1.092 1 19
1 73 PRO QB 119 no 100.0 100.0 0.695 0.695 0.000 2 0 no 0.043 0 0
1 73 PRO QD 66 no 100.0 95.1 3.984 4.189 0.205 4 4 no 0.082 0 0
1 73 PRO QG 141 yes 75.0 39.5 0.313 0.792 0.479 2 1 yes 0.757 0 20
1 75 TYR QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 TYR QD 25 yes 100.0 98.6 28.819 29.240 0.421 7 3 yes 0.697 0 19
1 75 TYR QE 155 yes 100.0 99.4 2.924 2.942 0.019 1 1 no 0.294 0 0
1 76 ARG QB 80 no 90.0 84.7 1.073 1.267 0.194 3 0 yes 1.258 2 2
1 76 ARG QD 117 no 80.0 10.2 0.000 0.001 0.001 2 0 no 0.093 0 0
1 76 ARG QG 116 no 100.0 100.0 0.008 0.008 0.000 2 0 no 0.297 0 0
1 77 PHE QB 54 no 100.0 99.1 1.115 1.125 0.010 4 0 no 0.149 0 0
1 77 PHE QD 79 yes 100.0 100.0 3.320 3.321 0.001 3 0 no 0.063 0 0
1 77 PHE QE 150 yes 100.0 100.0 0.211 0.211 0.000 1 0 no 0.000 0 0
1 79 LEU QB 22 no 100.0 99.6 4.407 4.425 0.018 7 0 no 0.153 0 0
1 79 LEU QD 81 no 25.0 96.6 0.116 0.120 0.004 3 1 no 0.286 0 0
1 80 ASN QB 53 no 85.0 83.6 0.557 0.666 0.109 4 0 no 0.556 0 3
1 81 ASP QB 37 yes 100.0 100.0 0.142 0.142 0.000 5 0 no 0.000 0 0
1 82 GLY QA 52 no 100.0 100.0 0.079 0.079 0.000 4 0 no 0.000 0 0
1 84 MET QB 115 no 75.0 71.3 0.051 0.072 0.021 2 0 no 0.416 0 0
1 84 MET QG 78 no 50.0 65.3 0.005 0.008 0.003 3 0 no 0.170 0 0
1 85 LEU QD 77 no 55.0 35.7 0.003 0.008 0.005 3 0 no 0.220 0 0
1 88 HIS QB 76 no 85.0 77.4 0.071 0.092 0.021 3 0 no 0.398 0 0
1 90 ARG QB 51 no 100.0 99.9 1.281 1.282 0.001 4 0 no 0.085 0 0
1 91 CYS QB 75 no 70.0 93.7 0.083 0.088 0.006 3 0 no 0.201 0 0
1 92 LYS QB 149 yes 95.0 89.5 0.742 0.829 0.087 1 0 yes 1.287 1 1
1 92 LYS QD 114 no 75.0 13.7 0.071 0.515 0.444 2 0 yes 1.205 3 14
1 93 LEU QB 4 no 70.0 33.4 1.098 3.287 2.189 12 4 yes 1.831 14 35
1 93 LEU QD 148 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 94 CYS QB 13 no 100.0 98.1 4.629 4.719 0.090 9 2 no 0.352 0 0
1 95 TYR QB 44 yes 85.0 80.7 1.101 1.364 0.264 5 2 no 0.705 0 11
1 95 TYR QD 147 no 25.0 48.0 0.038 0.078 0.041 1 0 no 0.459 0 0
1 96 PRO QD 5 no 100.0 39.3 2.482 6.317 3.835 12 6 yes 3.662 6 6
1 96 PRO QG 17 no 100.0 99.6 0.343 0.344 0.002 8 0 no 0.108 0 0
1 98 SER QB 113 no 15.0 3.7 0.001 0.025 0.024 2 0 no 0.516 0 1
1 100 ASP QB 112 no 45.0 29.9 0.002 0.006 0.004 2 0 no 0.141 0 0
1 101 MET QB 111 no 65.0 5.9 0.002 0.032 0.030 2 0 no 0.327 0 0
1 101 MET QG 110 no 80.0 3.4 0.000 0.008 0.008 2 0 no 0.213 0 0
1 102 GLN QB 109 no 100.0 99.9 0.911 0.912 0.001 2 0 no 0.134 0 0
1 103 PRO QB 12 no 100.0 98.9 2.237 2.263 0.025 9 2 no 0.215 0 0
1 103 PRO QD 108 no 50.0 95.2 0.013 0.013 0.001 2 0 no 0.072 0 0
1 104 PHE QB 9 no 100.0 91.0 2.390 2.627 0.237 10 0 yes 1.237 1 5
1 104 PHE QD 21 no 85.0 81.2 42.373 52.208 9.835 8 4 yes 3.603 18 21
1 104 PHE QE 146 no 85.0 67.2 0.091 0.136 0.045 1 0 no 0.581 0 3
1 106 MET QB 16 no 100.0 76.3 5.984 7.841 1.857 8 0 yes 1.722 14 36
1 106 MET QG 20 no 100.0 25.6 2.876 11.213 8.337 8 4 yes 3.811 46 46
1 108 ILE QG 107 no 60.0 76.6 0.077 0.100 0.023 2 0 no 0.467 0 0
1 109 HIS QB 74 no 100.0 100.0 2.288 2.288 0.000 3 0 no 0.026 0 0
1 110 ILE QG 106 no 60.0 13.9 0.092 0.665 0.573 2 0 yes 1.428 3 12
1 111 ILE QG 73 no 65.0 0.6 0.005 0.806 0.801 3 0 yes 1.428 8 14
1 112 ASP QB 105 no 55.0 17.5 0.003 0.017 0.014 2 0 no 0.158 0 0
1 113 ARG QB 104 no 65.0 59.1 0.093 0.158 0.065 2 0 no 0.626 0 1
1 113 ARG QD 103 no 55.0 49.0 0.054 0.111 0.057 2 0 no 0.586 0 2
1 113 ARG QG 102 no 50.0 43.6 0.003 0.006 0.004 2 0 no 0.235 0 0
1 114 GLU QB 101 no 5.0 14.0 0.001 0.008 0.007 2 0 no 0.381 0 0
1 114 GLU QG 100 no 60.0 52.0 0.036 0.068 0.033 2 0 no 0.397 0 0
1 116 SER QB 99 no 80.0 50.9 0.008 0.015 0.007 2 0 no 0.402 0 0
1 118 LEU QB 98 no 25.0 32.8 0.004 0.013 0.009 2 0 no 0.209 0 0
1 118 LEU QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 SER QB 145 no 65.0 56.3 0.299 0.531 0.232 1 0 yes 1.301 4 10
1 120 PRO QD 144 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 121 GLN QB 50 no 55.0 19.8 0.018 0.093 0.075 4 0 no 0.846 0 3
1 122 ASP QB 96 no 95.0 98.3 0.041 0.042 0.001 2 0 no 0.330 0 0
1 123 ASP QB 95 no 90.0 27.4 0.002 0.008 0.006 2 0 no 0.147 0 0
1 128 MET QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 MET QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 ARG QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 3 TRP QB 72 yes 80.0 45.4 0.106 0.233 0.127 3 0 no 0.773 0 5
2 4 ILE QG 49 no 95.0 47.3 0.477 1.009 0.532 4 0 yes 1.219 3 12
2 6 GLU QB 36 no 35.0 7.6 0.022 0.296 0.274 5 0 no 0.702 0 5
2 7 ASP QB 35 yes 100.0 66.6 0.386 0.580 0.194 5 0 no 0.590 0 4
2 8 ILE QG 71 no 95.0 69.1 0.004 0.006 0.002 3 0 no 0.209 0 0
2 9 PHE QB 70 no 70.0 80.8 0.663 0.821 0.158 3 0 yes 1.113 3 25
2 9 PHE QD 69 yes 95.0 94.7 14.494 15.312 0.818 3 0 yes 3.172 2 3
2 12 LEU QD 1 no 85.0 34.5 1.295 3.756 2.460 20 8 yes 1.657 12 34
2 13 LEU QB 143 no 100.0 100.0 0.357 0.357 0.000 1 0 no 0.000 0 0
2 13 LEU QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 14 PRO QB 142 no 100.0 85.4 1.385 1.622 0.237 2 2 no 0.690 0 4
2 14 PRO QG 84 no 100.0 84.0 4.636 5.520 0.883 3 2 yes 1.166 1 5
2 15 PRO QB 90 no 80.0 87.3 1.456 1.668 0.211 2 0 yes 1.352 1 5
2 15 PRO QD 140 yes 100.0 95.8 0.837 0.874 0.037 2 1 no 0.326 0 0
2 17 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 18 GLN QB 15 no 65.0 93.8 0.029 0.031 0.002 9 4 no 0.588 0 1
2 18 GLN QE 83 yes 100.0 73.7 2.498 3.390 0.892 3 2 no 0.859 0 5
2 18 GLN QG 7 no 50.0 9.6 0.085 0.892 0.806 11 4 yes 1.394 9 10
2 19 ASP QB 14 no 100.0 95.8 0.018 0.019 0.001 9 3 no 0.073 0 0
2 20 LEU QB 11 no 100.0 99.9 2.419 2.420 0.001 10 4 no 0.065 0 0
2 20 LEU QD 2 no 55.0 3.8 0.228 5.988 5.760 18 5 yes 1.743 18 56
2 22 LYS QD 68 no 65.0 49.3 0.307 0.622 0.315 3 0 yes 1.435 3 12
2 23 LEU QD 34 no 55.0 17.3 0.164 0.947 0.783 5 0 yes 2.230 4 10
2 24 LEU QB 154 no 90.0 64.4 1.364 2.117 0.753 1 1 yes 1.378 2 7
2 24 LEU QD 3 no 100.0 89.9 9.106 10.130 1.024 12 3 yes 1.357 7 23
2 25 LEU QB 48 no 95.0 93.2 1.003 1.076 0.073 4 0 no 0.978 0 2
2 26 GLU QG 88 no 90.0 37.4 0.000 0.001 0.000 2 0 no 0.055 0 0
2 27 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 28 GLN QB 87 no 60.0 69.5 0.040 0.058 0.018 2 0 no 0.396 0 0
2 28 GLN QG 86 no 20.0 18.1 0.001 0.003 0.003 2 0 no 0.124 0 0
2 30 GLU QB 85 no 100.0 99.9 0.038 0.038 0.000 2 0 no 0.405 0 0
stop_
save_
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