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 |
|
|
487499 |
2kwu   |
16880 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kwu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 159
_Stereo_assign_list.Swap_count 24
_Stereo_assign_list.Swap_percentage 15.1
_Stereo_assign_list.Deassign_count 19
_Stereo_assign_list.Deassign_percentage 11.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 150.012
_Stereo_assign_list.Total_e_high_states 594.826
_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 9 GLU QB 113 no 100.0 97.5 0.002 0.002 0.000 8 0 no 0.052 0 0
1 9 GLU QG 159 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 GLU QB 134 no 95.0 43.7 0.574 1.312 0.738 6 3 no 0.079 0 0
1 10 GLU QG 132 no 100.0 85.6 0.028 0.033 0.005 6 2 no 0.253 0 0
1 11 LYS QB 123 no 100.0 98.2 0.580 0.590 0.010 7 1 no 0.171 0 0
1 11 LYS QG 138 no 25.0 97.0 0.036 0.037 0.001 5 0 no 0.114 0 0
1 12 LEU QB 26 no 100.0 98.9 0.070 0.071 0.001 17 7 no 0.232 0 0
1 12 LEU QD 13 yes 85.0 66.8 5.521 8.271 2.750 30 10 yes 1.931 17 56
1 13 PRO QD 22 no 95.0 72.4 0.050 0.069 0.019 19 8 no 0.176 0 0
1 13 PRO QG 141 no 100.0 99.6 1.174 1.179 0.004 5 1 no 0.095 0 0
1 14 PHE QB 149 no 85.0 83.5 1.998 2.393 0.395 4 1 no 0.000 0 0
1 15 PRO QD 155 no 100.0 99.9 3.516 3.520 0.004 2 1 no 0.088 0 0
1 16 PRO QB 140 no 100.0 100.0 1.936 1.936 0.000 5 1 no 0.000 0 0
1 17 ASP QB 82 no 40.0 99.0 0.028 0.028 0.000 10 2 no 0.060 0 0
1 18 ILE QG 62 no 100.0 99.9 2.625 2.628 0.003 12 2 no 0.098 0 0
1 19 ASP QB 68 no 100.0 4.1 0.023 0.552 0.529 12 6 no 0.085 0 0
1 20 PRO QB 94 no 100.0 89.9 0.013 0.014 0.001 9 0 no 0.258 0 0
1 20 PRO QD 116 no 100.0 100.0 0.001 0.001 0.000 8 2 no 0.083 0 0
1 20 PRO QG 137 no 100.0 99.9 0.580 0.580 0.000 5 0 no 0.049 0 0
1 21 GLN QB 135 no 100.0 99.9 1.317 1.319 0.002 6 4 no 0.085 0 0
1 21 GLN QE 36 no 100.0 68.0 4.497 6.614 2.117 15 5 no 0.374 0 0
1 21 GLN QG 47 yes 100.0 93.4 0.321 0.344 0.023 14 6 no 0.115 0 0
1 22 VAL QG 5 no 80.0 1.6 0.137 8.572 8.434 40 18 yes 1.855 60 127
1 23 PHE QB 112 no 100.0 94.8 0.578 0.609 0.032 8 0 no 0.222 0 0
1 23 PHE QD 156 yes 100.0 94.6 0.488 0.516 0.028 2 2 no 0.000 0 0
1 24 TYR QB 121 no 100.0 93.1 0.001 0.001 0.000 7 0 no 0.061 0 0
1 25 GLU QB 144 no 100.0 60.9 10.170 16.704 6.534 5 2 no 0.023 0 0
1 25 GLU QG 111 no 5.0 98.4 0.000 0.000 0.000 8 0 no 0.004 0 0
1 26 LEU QB 136 no 100.0 100.0 0.000 0.000 0.000 6 6 no 0.010 0 0
1 26 LEU QD 4 yes 90.0 74.2 7.001 9.431 2.430 40 18 yes 1.872 14 35
1 27 PRO QD 43 no 100.0 91.5 3.102 3.390 0.288 15 8 no 0.165 0 0
1 27 PRO QG 131 yes 90.0 95.5 1.073 1.123 0.050 6 2 no 0.129 0 0
1 28 GLU QB 93 no 65.0 70.4 0.253 0.359 0.106 9 0 no 0.358 0 0
1 28 GLU QG 51 no 100.0 95.0 2.444 2.571 0.128 13 3 no 0.471 0 0
1 29 GLU QG 148 no 65.0 12.9 0.000 0.002 0.002 4 0 no 0.102 0 0
1 30 VAL QG 9 no 45.0 13.0 0.660 5.093 4.433 33 16 yes 1.500 6 41
1 31 GLN QB 72 no 95.0 89.8 3.157 3.514 0.357 11 3 no 0.329 0 0
1 31 GLN QE 53 no 70.0 86.5 0.071 0.082 0.011 13 4 no 0.471 0 0
1 32 LYS QB 150 no 100.0 99.4 2.735 2.752 0.016 3 0 no 0.177 0 0
1 32 LYS QG 45 no 95.0 66.5 0.028 0.041 0.014 14 3 no 0.230 0 0
1 33 GLU QB 35 no 100.0 90.5 3.326 3.676 0.350 15 5 no 0.171 0 0
1 34 LEU QB 98 no 100.0 40.4 1.764 4.363 2.598 9 2 no 0.233 0 0
1 34 LEU QD 2 no 100.0 88.1 11.469 13.020 1.551 43 16 yes 1.153 11 24
1 35 MET QG 28 no 100.0 34.8 0.522 1.499 0.977 16 1 yes 1.141 7 18
1 37 GLU QG 16 no 100.0 87.2 0.619 0.709 0.091 22 2 no 0.203 0 0
1 38 TRP QB 110 no 100.0 56.4 0.024 0.043 0.019 8 0 no 0.155 0 0
1 39 GLU QB 120 no 5.0 56.4 0.036 0.064 0.028 7 0 no 0.203 0 0
1 39 GLU QG 49 no 100.0 98.0 0.824 0.841 0.017 13 0 no 0.131 0 0
1 40 ARG QG 79 no 15.0 41.2 0.000 0.000 0.000 10 0 no 0.006 0 0
2 2 GLN QB 71 no 100.0 97.7 1.997 2.044 0.047 11 3 no 0.336 0 0
2 2 GLN QE 89 yes 100.0 100.0 2.526 2.527 0.001 10 6 no 0.130 0 0
2 2 GLN QG 30 no 100.0 72.9 0.446 0.612 0.166 16 5 no 0.242 0 0
2 4 PHE QB 92 no 100.0 100.0 0.052 0.052 0.000 9 0 no 0.229 0 0
2 4 PHE QD 48 no 100.0 99.9 27.987 28.004 0.018 13 0 no 0.165 0 0
2 4 PHE QE 85 no 100.0 100.0 58.011 58.017 0.006 10 4 no 0.089 0 0
2 5 VAL QG 19 yes 100.0 99.9 22.195 22.211 0.017 19 2 no 0.232 0 0
2 6 LYS QB 29 no 85.0 29.9 0.702 2.346 1.644 16 3 no 0.169 0 0
2 6 LYS QG 61 no 100.0 96.0 0.286 0.298 0.012 12 1 no 0.180 0 0
2 8 LEU QD 6 yes 95.0 22.9 3.443 15.064 11.620 40 20 yes 2.707 41 67
2 10 GLY QA 126 no 100.0 100.0 0.003 0.003 0.000 7 3 no 0.000 0 0
2 11 LYS QB 78 no 100.0 100.0 0.851 0.851 0.000 10 0 no 0.008 0 0
2 11 LYS QG 91 no 55.0 1.1 0.000 0.004 0.004 9 0 no 0.088 0 0
2 13 ILE QG 59 no 100.0 98.4 0.094 0.095 0.002 12 0 no 0.057 0 0
2 15 LEU QB 88 no 100.0 93.8 5.161 5.502 0.341 10 5 no 0.251 0 0
2 15 LEU QD 8 yes 75.0 70.8 15.808 22.312 6.504 34 12 yes 1.985 43 73
2 16 GLU QB 103 no 95.0 98.2 2.965 3.020 0.055 9 3 no 0.503 0 1
2 16 GLU QG 115 no 100.0 88.5 0.598 0.675 0.077 8 2 no 0.306 0 0
2 17 VAL QG 12 yes 85.0 73.3 17.808 24.297 6.489 30 8 yes 2.474 28 68
2 18 GLU QB 104 no 100.0 100.0 0.000 0.000 0.000 9 4 no 0.031 0 0
2 18 GLU QG 97 no 95.0 96.8 0.515 0.532 0.017 9 1 no 0.162 0 0
2 19 PRO QB 67 no 100.0 77.3 2.514 3.251 0.737 12 5 no 0.168 0 0
2 19 PRO QD 87 no 100.0 100.0 0.009 0.009 0.000 10 5 no 0.111 0 0
2 19 PRO QG 139 no 75.0 57.7 0.003 0.005 0.002 5 1 no 0.072 0 0
2 20 SER QB 128 no 60.0 81.4 0.021 0.026 0.005 6 0 no 0.098 0 0
2 21 ASP QB 32 yes 90.0 27.7 0.333 1.203 0.870 16 9 no 0.819 0 1
2 23 ILE QG 74 no 100.0 26.0 0.450 1.732 1.282 11 5 no 0.171 0 0
2 24 GLU QG 119 no 100.0 88.3 0.088 0.100 0.012 7 0 no 0.129 0 0
2 25 ASN QB 21 yes 100.0 70.3 0.332 0.472 0.141 19 8 no 0.367 0 0
2 25 ASN QD 41 yes 100.0 78.5 1.531 1.952 0.421 15 7 no 0.819 0 1
2 26 VAL QG 11 no 100.0 99.9 34.666 34.700 0.034 32 9 no 0.186 0 0
2 27 LYS QB 130 no 10.0 97.5 0.027 0.028 0.001 6 1 no 0.055 0 0
2 29 LYS QB 124 no 100.0 100.0 0.000 0.000 0.000 7 2 no 0.031 0 0
2 29 LYS QE 27 no 100.0 56.7 2.674 4.719 2.044 17 11 no 0.078 0 0
2 29 LYS QG 40 no 70.0 30.7 0.415 1.353 0.938 15 7 no 0.251 0 0
2 31 GLN QB 102 no 100.0 100.0 0.976 0.976 0.000 9 3 no 0.000 0 0
2 31 GLN QE 108 no 95.0 86.2 1.307 1.515 0.209 9 7 no 0.438 0 0
2 31 GLN QG 34 no 25.0 7.6 0.018 0.239 0.221 15 4 no 0.271 0 0
2 32 ASP QB 44 no 100.0 82.6 0.016 0.019 0.003 14 3 no 0.117 0 0
2 33 LYS QB 33 no 100.0 99.7 3.162 3.172 0.010 15 3 no 0.117 0 0
2 33 LYS QE 46 no 100.0 42.5 0.291 0.684 0.393 14 6 no 0.089 0 0
2 33 LYS QG 57 no 100.0 97.7 4.106 4.202 0.096 13 6 no 0.078 0 0
2 34 GLU QB 60 no 100.0 98.7 1.625 1.647 0.022 12 1 no 0.166 0 0
2 34 GLU QG 69 no 100.0 100.0 0.001 0.001 0.000 11 0 no 0.042 0 0
2 35 GLY QA 133 yes 100.0 99.8 0.381 0.382 0.001 6 3 no 0.120 0 0
2 36 ILE QG 125 no 100.0 99.3 1.974 1.988 0.014 7 3 no 0.106 0 0
2 37 PRO QB 84 no 100.0 94.2 1.477 1.568 0.092 10 4 no 0.438 0 0
2 37 PRO QD 73 no 100.0 97.9 0.374 0.382 0.008 11 4 no 0.106 0 0
2 37 PRO QG 114 no 100.0 100.0 0.003 0.003 0.000 8 2 no 0.108 0 0
2 38 PRO QB 153 no 100.0 99.8 1.690 1.694 0.004 3 1 no 0.081 0 0
2 38 PRO QD 118 no 100.0 90.5 0.246 0.272 0.026 8 6 no 0.183 0 0
2 38 PRO QG 147 no 100.0 100.0 0.025 0.025 0.000 4 0 no 0.166 0 0
2 39 ASP QB 127 no 100.0 44.6 0.006 0.014 0.008 6 0 no 0.136 0 0
2 40 GLN QB 38 no 100.0 98.9 3.998 4.043 0.045 15 6 no 0.058 0 0
2 40 GLN QE 31 yes 75.0 45.8 0.122 0.266 0.145 16 6 no 0.183 0 0
2 40 GLN QG 143 no 70.0 98.2 0.698 0.711 0.013 5 2 no 0.196 0 0
2 41 GLN QB 158 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 41 GLN QE 23 no 95.0 73.1 0.024 0.033 0.009 18 2 no 0.111 0 0
2 42 ARG QB 101 no 20.0 65.1 0.010 0.015 0.005 9 3 no 0.152 0 0
2 42 ARG QD 77 no 75.0 6.9 0.093 1.344 1.251 11 9 no 0.089 0 0
2 43 LEU QB 75 yes 80.0 7.2 0.105 1.464 1.359 11 6 no 0.648 0 5
2 43 LEU QD 64 no 65.0 55.2 2.484 4.502 2.018 12 3 yes 2.620 23 37
2 44 ILE QG 14 no 100.0 92.6 3.564 3.850 0.286 23 7 no 0.093 0 0
2 45 PHE QB 25 yes 100.0 97.1 0.430 0.443 0.013 17 7 no 0.000 0 0
2 45 PHE QD 100 no 100.0 98.4 13.317 13.534 0.217 9 3 no 0.131 0 0
2 45 PHE QE 66 no 100.0 99.6 27.081 27.195 0.114 12 5 no 0.109 0 0
2 47 GLY QA 129 no 90.0 60.8 0.029 0.047 0.018 6 1 no 0.219 0 0
2 49 GLN QB 86 no 100.0 82.1 0.176 0.215 0.039 10 5 no 0.267 0 0
2 49 GLN QE 76 no 70.0 5.6 0.088 1.568 1.480 11 8 no 0.648 0 3
2 49 GLN QG 37 no 100.0 99.0 0.868 0.876 0.008 15 6 no 0.228 0 0
2 50 LEU QB 117 yes 100.0 83.6 1.070 1.280 0.209 8 4 no 0.000 0 0
2 50 LEU QD 3 no 55.0 25.8 3.466 13.434 9.968 43 17 yes 3.103 48 114
2 51 GLU QB 99 no 100.0 90.0 6.169 6.856 0.687 9 3 no 0.080 0 0
2 51 GLU QG 96 no 45.0 53.7 0.062 0.116 0.054 9 1 no 0.344 0 0
2 52 ASP QB 146 no 85.0 95.0 0.334 0.351 0.018 4 0 no 0.341 0 0
2 53 GLY QA 157 no 100.0 100.0 0.032 0.032 0.000 1 0 no 0.244 0 0
2 54 ARG QB 107 no 30.0 24.1 0.106 0.438 0.333 9 5 no 0.079 0 0
2 54 ARG QD 83 no 85.0 76.3 0.459 0.601 0.143 10 4 no 0.089 0 0
2 54 ARG QG 65 no 100.0 20.6 0.165 0.800 0.635 12 5 no 0.171 0 0
2 56 LEU QB 63 no 100.0 99.9 0.715 0.716 0.001 12 3 no 0.056 0 0
2 56 LEU QD 7 no 45.0 11.7 1.226 10.498 9.272 35 12 yes 1.897 82 151
2 57 SER QB 56 no 100.0 99.0 0.986 0.997 0.010 13 5 no 0.104 0 0
2 58 ASP QB 70 no 100.0 99.9 1.395 1.396 0.002 11 1 no 0.059 0 0
2 59 TYR QB 55 no 90.0 4.7 0.012 0.262 0.250 13 5 no 0.119 0 0
2 59 TYR QD 95 no 70.0 72.6 7.908 10.885 2.978 9 1 yes 2.676 6 16
2 59 TYR QE 18 no 70.0 55.1 11.526 20.936 9.409 20 13 yes 3.210 37 65
2 60 ASN QB 106 no 90.0 71.9 0.048 0.067 0.019 9 5 no 0.323 0 0
2 60 ASN QD 90 yes 100.0 97.0 0.483 0.498 0.015 10 8 no 0.323 0 0
2 61 ILE QG 20 no 100.0 85.3 3.128 3.666 0.538 19 8 no 0.075 0 0
2 62 GLN QB 81 no 100.0 99.9 2.460 2.462 0.002 10 2 no 0.059 0 0
2 62 GLN QE 42 yes 100.0 99.7 2.727 2.734 0.007 15 8 no 0.111 0 0
2 62 GLN QG 105 no 90.0 81.5 0.026 0.032 0.006 9 5 no 0.173 0 0
2 63 LYS QB 109 no 85.0 45.6 0.022 0.048 0.026 8 0 no 0.266 0 0
2 64 GLU QB 152 no 50.0 99.9 0.149 0.149 0.000 3 1 no 0.058 0 0
2 65 SER QB 50 no 90.0 33.3 0.352 1.057 0.705 13 3 no 0.061 0 0
2 67 LEU QB 39 no 90.0 31.1 1.067 3.432 2.365 15 7 no 0.095 0 0
2 67 LEU QD 10 no 90.0 86.2 24.649 28.593 3.943 33 19 yes 2.449 19 24
2 68 HIS QB 52 no 65.0 16.3 0.644 3.958 3.314 13 4 no 0.080 0 0
2 69 LEU QB 122 no 40.0 85.7 0.043 0.050 0.007 7 1 no 0.237 0 0
2 69 LEU QD 24 no 70.0 59.6 5.207 8.738 3.531 17 3 yes 2.257 51 87
2 70 VAL QG 1 no 65.0 17.2 2.424 14.126 11.703 48 27 yes 2.733 75 149
2 71 LEU QB 145 no 100.0 100.0 0.003 0.003 0.000 5 3 no 0.084 0 0
2 71 LEU QD 15 yes 100.0 90.7 10.730 11.830 1.100 23 9 yes 1.158 3 34
2 72 ARG QB 58 no 85.0 68.7 0.017 0.024 0.008 12 0 no 0.148 0 0
2 72 ARG QG 54 no 55.0 7.0 0.058 0.826 0.768 13 5 no 0.083 0 0
2 73 LEU QB 142 no 80.0 92.7 0.396 0.427 0.031 5 2 no 0.304 0 0
2 73 LEU QD 17 yes 75.0 9.9 1.068 10.806 9.738 21 8 yes 2.338 46 69
2 74 ARG QB 80 no 35.0 13.2 0.077 0.582 0.506 10 1 no 0.258 0 0
2 75 GLY QA 151 yes 100.0 96.6 0.578 0.598 0.020 3 1 no 0.206 0 0
2 76 GLY QA 154 yes 90.0 69.3 2.181 3.146 0.964 2 1 no 0.012 0 0
stop_
save_
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