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 |
|
|
476971 |
2l1n   |
17090 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l1n
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 149
_Stereo_assign_list.Swap_count 38
_Stereo_assign_list.Swap_percentage 25.5
_Stereo_assign_list.Deassign_count 40
_Stereo_assign_list.Deassign_percentage 26.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 119.244
_Stereo_assign_list.Total_e_high_states 341.755
_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 1 MET QG 67 no 70.0 52.3 0.729 1.394 0.666 9 1 no 0.709 0 5
1 2 GLY QA 109 no 100.0 99.2 1.345 1.356 0.011 7 4 no 0.103 0 0
1 3 ILE QG 55 no 100.0 99.6 2.170 2.179 0.009 10 2 no 0.090 0 0
1 5 ILE QG 99 yes 95.0 91.7 0.132 0.144 0.012 7 0 no 0.216 0 0
1 8 GLU QB 98 no 55.0 9.1 0.115 1.256 1.142 7 0 yes 1.303 8 24
1 8 GLU QG 83 no 50.0 14.9 0.026 0.177 0.150 8 0 no 0.777 0 6
1 9 LEU QB 51 no 55.0 46.6 0.539 1.156 0.617 10 0 yes 1.518 11 21
1 9 LEU QD 139 no 50.0 14.5 0.205 1.414 1.209 3 0 yes 1.609 12 19
1 10 LEU QB 107 no 90.0 53.6 0.063 0.118 0.055 7 2 no 0.759 0 2
1 11 TRP QB 82 yes 100.0 99.8 0.649 0.651 0.001 8 0 no 0.073 0 0
1 14 LEU QB 58 no 90.0 99.7 0.426 0.427 0.001 10 3 no 0.059 0 0
1 14 LEU QD 2 no 60.0 24.3 3.011 12.390 9.379 44 9 yes 2.360 88 165
1 15 LYS QG 81 yes 100.0 99.8 0.952 0.954 0.002 8 0 no 0.072 0 0
1 16 ASP QB 126 yes 90.0 79.8 0.533 0.668 0.135 5 0 yes 1.076 2 2
1 17 GLU QB 118 no 90.0 89.6 0.460 0.513 0.053 6 0 yes 1.030 1 1
1 18 LEU QB 13 yes 100.0 99.6 3.472 3.488 0.015 19 4 no 0.101 0 0
1 18 LEU QD 9 no 55.0 57.1 9.072 15.900 6.828 26 6 yes 1.853 54 86
1 20 ASP QB 117 yes 95.0 78.1 0.524 0.671 0.147 6 0 yes 1.707 1 1
1 22 GLU QB 121 yes 100.0 33.1 0.261 0.789 0.528 6 2 no 0.000 0 0
1 22 GLU QG 66 no 90.0 56.8 0.022 0.038 0.017 9 0 no 0.478 0 0
1 24 ASN QB 32 yes 100.0 99.9 0.757 0.758 0.001 12 0 no 0.073 0 0
1 24 ASN QD 50 no 100.0 99.9 1.962 1.963 0.001 10 0 no 0.082 0 0
1 26 LEU QB 45 yes 100.0 99.6 2.554 2.564 0.010 11 4 no 0.082 0 0
1 27 VAL QG 5 no 100.0 98.7 19.706 19.959 0.253 37 7 no 0.116 0 0
1 28 TRP QB 54 no 100.0 99.8 0.781 0.783 0.001 10 2 no 0.066 0 0
1 29 GLN QB 36 yes 100.0 99.4 2.068 2.081 0.013 12 5 no 0.099 0 0
1 29 GLN QE 15 no 100.0 67.6 2.523 3.729 1.207 18 7 no 0.110 0 0
1 29 GLN QG 18 yes 100.0 99.6 3.020 3.031 0.012 17 4 no 0.116 0 0
1 31 LEU QB 20 yes 100.0 98.2 0.429 0.437 0.008 14 2 no 0.108 0 0
1 31 LEU QD 10 no 60.0 1.1 0.076 6.925 6.850 25 5 yes 2.183 36 67
1 32 GLY QA 94 no 70.0 51.9 1.316 2.535 1.219 8 6 no 0.452 0 0
1 33 TYR QB 116 yes 100.0 99.8 0.536 0.537 0.001 6 0 no 0.076 0 0
1 34 VAL QG 14 no 40.0 11.2 1.050 9.382 8.332 18 6 yes 2.263 55 84
1 35 TRP QB 40 yes 95.0 45.1 0.890 1.973 1.084 11 1 no 0.078 0 0
1 36 ASP QB 17 no 90.0 92.7 2.835 3.059 0.224 17 4 yes 1.037 1 5
1 37 GLU QB 31 no 100.0 99.3 1.004 1.011 0.007 12 0 no 0.082 0 0
1 39 GLN QB 37 no 95.0 84.7 0.351 0.415 0.063 12 6 no 0.104 0 0
1 39 GLN QE 93 no 100.0 97.5 1.921 1.971 0.050 8 5 no 0.104 0 0
1 39 GLN QG 59 no 85.0 42.9 0.212 0.495 0.283 10 4 yes 1.024 1 6
1 40 SER QB 80 no 55.0 9.2 0.028 0.301 0.274 8 0 no 0.734 0 8
1 41 CYS QB 147 no 80.0 79.8 0.064 0.080 0.016 2 0 no 0.351 0 0
1 42 TRP QB 115 no 95.0 84.9 0.024 0.028 0.004 6 0 no 0.115 0 0
1 43 LYS QE 62 no 65.0 62.3 0.083 0.134 0.051 10 6 no 0.584 0 2
1 43 LYS QG 35 no 50.0 12.1 0.064 0.523 0.459 12 3 yes 1.041 1 7
1 45 ASP QB 22 yes 100.0 79.0 4.079 5.166 1.087 14 4 yes 1.419 10 20
1 46 LEU QB 92 no 100.0 85.9 0.074 0.086 0.012 8 5 no 0.452 0 0
1 46 LEU QD 29 no 70.0 10.7 0.254 2.377 2.123 13 8 yes 2.357 6 13
1 47 VAL QG 3 no 60.0 2.5 0.452 17.979 17.527 40 14 yes 3.040 101 162
1 49 PRO QB 146 no 100.0 99.9 0.690 0.690 0.001 2 0 no 0.078 0 0
1 49 PRO QD 114 no 100.0 100.0 0.053 0.053 0.000 6 0 no 0.445 0 0
1 49 PRO QG 125 no 40.0 100.0 0.015 0.015 0.000 5 0 no 0.011 0 0
1 50 GLU QG 23 no 35.0 59.4 0.053 0.088 0.036 13 0 no 0.288 0 0
1 51 TRP QB 26 yes 100.0 62.7 1.303 2.080 0.776 13 3 no 0.004 0 0
1 52 ARG QB 61 yes 100.0 92.8 0.116 0.125 0.009 10 5 no 0.124 0 0
1 52 ARG QD 16 no 60.0 86.3 0.225 0.261 0.036 17 4 no 0.244 0 0
1 52 ARG QG 79 no 100.0 99.9 0.825 0.826 0.001 8 0 no 0.065 0 0
1 53 GLN QB 106 no 100.0 98.4 0.061 0.062 0.001 7 2 no 0.065 0 0
1 53 GLN QE 120 no 50.0 93.1 0.008 0.008 0.001 6 2 no 0.080 0 0
1 54 ASP QB 78 no 90.0 86.6 0.320 0.369 0.049 8 0 no 0.677 0 2
1 55 TYR QB 131 yes 85.0 98.1 0.455 0.464 0.009 4 0 no 0.353 0 0
1 56 PRO QB 145 no 100.0 99.3 0.112 0.113 0.001 2 0 no 0.060 0 0
1 56 PRO QD 65 no 100.0 99.1 0.602 0.607 0.005 9 0 no 0.080 0 0
1 57 GLU QB 138 no 100.0 99.9 0.877 0.878 0.001 3 0 no 0.065 0 0
1 57 GLU QG 144 no 90.0 99.6 1.325 1.330 0.005 2 0 no 0.203 0 0
1 58 PRO QB 140 no 65.0 63.8 0.092 0.144 0.052 3 1 yes 1.006 1 1
1 58 PRO QD 130 no 65.0 99.9 0.258 0.258 0.000 4 0 no 0.056 0 0
1 58 PRO QG 49 no 100.0 99.9 2.433 2.436 0.003 10 0 no 0.077 0 0
1 59 PRO QB 77 no 100.0 99.9 3.779 3.783 0.004 8 0 no 0.078 0 0
1 59 PRO QD 52 no 100.0 99.8 2.256 2.260 0.004 10 1 no 0.078 0 0
1 59 PRO QG 124 no 100.0 99.9 1.150 1.152 0.002 5 0 no 0.079 0 0
1 60 ASP QB 48 yes 95.0 94.3 2.951 3.129 0.178 10 0 yes 1.718 1 1
1 61 PHE QB 103 yes 100.0 59.5 0.765 1.284 0.519 7 1 no 0.085 0 0
1 62 ILE QG 64 no 90.0 83.0 0.200 0.241 0.041 9 0 no 0.702 0 1
1 64 SER QB 76 no 90.0 78.1 0.599 0.766 0.168 8 0 yes 1.196 1 4
1 65 ARG QB 132 yes 100.0 96.7 1.762 1.821 0.060 4 2 no 0.330 0 0
1 65 ARG QD 91 no 100.0 84.5 0.049 0.058 0.009 8 4 no 0.330 0 0
1 65 ARG QG 137 yes 100.0 100.0 1.408 1.408 0.000 3 0 no 0.049 0 0
1 66 PRO QB 143 no 100.0 100.0 0.018 0.018 0.000 2 0 no 0.293 0 0
1 69 VAL QG 11 no 100.0 99.9 40.177 40.206 0.029 20 4 no 0.311 0 0
1 70 LYS QB 71 no 5.0 100.0 0.018 0.018 0.000 9 3 no 0.000 0 0
1 70 LYS QD 34 yes 95.0 97.5 0.389 0.399 0.010 12 3 no 0.276 0 0
1 70 LYS QG 97 no 95.0 97.5 0.377 0.386 0.010 7 0 no 0.296 0 0
1 71 LEU QB 33 no 45.0 69.5 0.241 0.347 0.106 12 3 no 0.795 0 14
1 71 LEU QD 1 no 55.0 25.0 3.382 13.548 10.166 47 13 yes 2.230 92 148
1 73 ARG QB 113 no 100.0 99.4 0.444 0.446 0.003 6 0 no 0.079 0 0
1 73 ARG QG 87 no 95.0 81.0 0.087 0.107 0.020 8 2 no 0.422 0 0
1 74 SER QB 75 no 75.0 83.3 1.036 1.243 0.207 8 0 yes 1.405 2 3
1 75 ILE QG 38 yes 100.0 99.9 0.914 0.915 0.001 11 0 no 0.066 0 0
1 76 PRO QB 60 no 100.0 99.5 2.338 2.349 0.011 10 5 no 0.108 0 0
1 76 PRO QG 102 no 15.0 100.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 78 PRO QB 136 yes 100.0 100.0 1.237 1.237 0.000 3 0 no 0.057 0 0
1 78 PRO QD 44 no 100.0 100.0 5.122 5.123 0.000 11 4 no 0.049 0 0
1 78 PRO QG 119 no 100.0 98.7 0.522 0.529 0.007 6 2 no 0.088 0 0
1 79 TYR QB 21 yes 95.0 83.1 0.216 0.260 0.044 14 4 no 0.116 0 0
1 80 LYS QE 74 no 75.0 51.8 0.010 0.018 0.009 8 0 no 0.169 0 0
1 80 LYS QG 112 no 95.0 89.3 0.023 0.026 0.003 6 0 no 0.088 0 0
1 81 GLN QB 89 no 70.0 12.9 0.053 0.408 0.355 8 3 yes 1.062 1 14
1 81 GLN QE 122 no 100.0 99.9 1.581 1.582 0.001 6 4 no 0.088 0 0
1 81 GLN QG 70 no 55.0 5.5 0.001 0.011 0.010 9 3 no 0.153 0 0
1 82 LEU QB 128 no 30.0 85.5 0.217 0.253 0.037 5 4 no 0.045 0 0
1 82 LEU QD 6 no 85.0 82.0 10.999 13.421 2.422 36 15 yes 2.221 17 31
1 83 LEU QB 68 yes 95.0 72.6 0.329 0.453 0.124 9 2 yes 1.191 1 2
1 83 LEU QD 8 yes 80.0 79.6 6.390 8.024 1.634 27 11 yes 1.775 5 10
1 84 LYS QD 135 no 40.0 36.0 0.317 0.882 0.565 3 0 yes 1.556 6 8
1 84 LYS QG 63 no 60.0 74.2 0.327 0.440 0.113 9 0 yes 1.244 3 11
1 85 GLU QB 86 no 60.0 25.4 0.149 0.589 0.440 8 2 no 0.865 0 4
1 85 GLU QG 96 no 90.0 96.0 0.257 0.268 0.011 7 0 no 0.249 0 0
1 86 GLU QB 127 no 100.0 14.4 0.146 1.013 0.867 5 2 no 0.087 0 0
1 86 GLU QG 43 yes 90.0 47.7 0.727 1.524 0.797 11 4 no 0.731 0 1
1 87 LEU QB 28 no 55.0 83.9 0.155 0.184 0.030 13 4 no 0.588 0 1
1 87 LEU QD 4 no 75.0 38.9 5.240 13.455 8.215 38 13 yes 1.868 11 37
1 91 GLY QA 73 no 80.0 47.7 0.183 0.384 0.201 8 0 yes 1.071 1 5
1 92 TYR QB 24 yes 100.0 92.0 1.257 1.366 0.109 13 1 yes 1.030 2 2
1 93 SER QB 25 no 75.0 16.2 0.077 0.475 0.398 13 2 yes 1.753 3 4
1 94 ILE QG 95 yes 100.0 96.7 0.154 0.159 0.005 7 0 no 0.083 0 0
1 95 ASN QB 85 no 50.0 10.9 0.009 0.087 0.077 8 2 no 0.420 0 0
1 95 ASN QD 57 no 25.0 58.0 0.493 0.849 0.356 10 3 yes 2.357 4 10
1 96 GLU QG 88 no 80.0 44.7 0.916 2.051 1.135 8 3 no 0.532 0 2
1 97 LEU QB 111 yes 100.0 97.5 0.403 0.413 0.010 6 0 no 0.097 0 0
1 98 VAL QG 12 no 100.0 99.7 14.274 14.318 0.043 20 5 no 0.314 0 0
1 99 PRO QB 149 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 100 ARG QB 110 no 85.0 100.0 0.015 0.015 0.000 6 0 no 0.000 0 0
1 100 ARG QG 129 yes 95.0 85.3 0.525 0.615 0.090 4 0 yes 1.269 1 1
1 101 LYS QB 69 no 75.0 40.3 0.092 0.229 0.137 9 3 no 0.706 0 4
1 101 LYS QD 108 no 60.0 11.4 0.037 0.322 0.286 7 3 no 0.763 0 8
1 101 LYS QG 84 no 75.0 77.5 0.954 1.232 0.277 8 2 yes 1.210 3 5
1 103 ARG QB 142 no 15.0 19.0 0.010 0.052 0.042 2 0 no 0.852 0 1
1 103 ARG QD 123 no 40.0 90.1 0.071 0.079 0.008 5 0 no 0.288 0 0
1 104 ARG QB 148 no 30.0 84.2 0.065 0.077 0.012 1 0 no 0.486 0 0
1 107 MET QG 53 no 60.0 28.2 0.182 0.644 0.462 10 2 yes 1.612 6 6
1 109 ASN QB 19 yes 100.0 40.4 2.026 5.016 2.990 17 5 no 0.099 0 0
1 109 ASN QD 30 yes 90.0 93.5 1.124 1.202 0.078 12 0 no 0.861 0 2
1 110 TRP QB 27 no 100.0 100.0 0.188 0.188 0.000 13 4 no 0.037 0 0
1 111 LEU QB 141 no 100.0 99.6 1.040 1.045 0.004 2 0 no 0.100 0 0
1 112 LEU QB 105 no 35.0 63.9 0.091 0.142 0.051 7 2 no 0.268 0 0
1 112 LEU QD 7 no 60.0 28.7 7.732 26.932 19.200 28 13 yes 2.819 89 110
1 114 TYR QB 47 yes 95.0 99.4 1.016 1.023 0.007 10 0 no 0.301 0 0
1 115 ARG QB 101 no 85.0 98.6 0.055 0.056 0.001 7 1 no 0.083 0 0
1 115 ARG QD 41 no 45.0 45.5 0.467 1.026 0.559 11 2 no 0.935 0 2
1 115 ARG QG 134 no 25.0 94.2 0.260 0.276 0.016 3 0 no 0.355 0 0
1 116 ARG QB 42 yes 80.0 49.5 0.613 1.238 0.625 11 3 yes 1.026 1 7
1 116 ARG QD 46 yes 85.0 58.5 0.516 0.882 0.366 11 6 yes 1.362 1 1
1 116 ARG QG 39 no 30.0 9.6 0.013 0.131 0.118 11 1 no 0.720 0 3
1 117 SER QB 72 no 75.0 60.9 1.282 2.104 0.822 8 0 yes 1.591 6 12
1 118 GLN QB 104 no 100.0 100.0 0.292 0.292 0.000 7 2 no 0.036 0 0
1 118 GLN QE 90 no 100.0 99.8 1.826 1.829 0.003 8 4 no 0.082 0 0
1 119 GLN QB 100 no 50.0 4.5 0.012 0.275 0.262 7 1 yes 0.765 0 10
1 119 GLN QE 56 no 95.0 94.7 2.193 2.316 0.123 10 3 no 0.558 0 1
1 120 ASP QB 133 no 100.0 98.4 0.051 0.052 0.001 3 0 no 0.082 0 0
stop_
save_
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