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 |
|
|
406739 |
1xu0   |
6382 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1xu0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 141
_Stereo_assign_list.Swap_count 19
_Stereo_assign_list.Swap_percentage 13.5
_Stereo_assign_list.Deassign_count 32
_Stereo_assign_list.Deassign_percentage 22.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 49.527
_Stereo_assign_list.Total_e_high_states 191.025
_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 29 ILE QG 26 no 100.0 98.6 0.349 0.354 0.005 13 0 no 0.075 0 0
1 30 GLY QA 109 no 45.0 49.7 0.002 0.005 0.002 6 0 no 0.083 0 0
1 31 GLY QA 128 yes 95.0 99.7 0.401 0.402 0.001 5 0 no 0.093 0 0
1 32 TYR QB 127 no 15.0 55.8 0.022 0.039 0.017 5 0 no 0.355 0 0
1 33 MET QG 37 no 50.0 9.7 0.003 0.034 0.031 12 0 no 0.501 0 1
1 34 LEU QD 7 yes 95.0 93.3 1.879 2.014 0.134 26 13 no 0.927 0 1
1 35 GLY QA 126 yes 95.0 98.3 0.216 0.220 0.004 5 0 no 0.083 0 0
1 36 ASN QB 61 no 85.0 65.0 0.068 0.105 0.037 10 4 no 0.452 0 0
1 36 ASN QD 88 no 100.0 98.1 0.362 0.368 0.007 8 4 no 0.167 0 0
1 38 VAL QG 8 yes 75.0 87.4 9.257 10.585 1.329 25 4 yes 2.023 6 13
1 39 GLY QA 125 no 65.0 50.4 0.085 0.169 0.084 5 0 no 0.614 0 1
1 40 ARG QB 30 no 95.0 95.3 0.918 0.963 0.045 13 4 no 0.770 0 1
1 40 ARG QD 41 no 25.0 56.1 0.106 0.189 0.083 12 4 yes 1.075 3 3
1 41 MET QB 27 no 60.0 39.6 0.343 0.868 0.525 13 2 yes 1.051 2 11
1 42 SER QB 124 no 85.0 87.4 0.051 0.059 0.007 5 0 no 0.175 0 0
1 43 TYR QB 113 no 55.0 56.2 0.224 0.398 0.174 6 1 yes 1.112 2 3
1 44 GLN QB 87 no 55.0 71.5 0.005 0.007 0.002 8 4 no 0.147 0 0
1 44 GLN QE 51 no 100.0 98.7 0.676 0.685 0.009 11 5 no 0.349 0 0
1 45 PHE QB 123 no 75.0 19.6 0.007 0.037 0.030 5 0 no 0.288 0 0
1 46 ASN QB 89 no 20.0 76.2 0.292 0.383 0.091 8 6 no 0.514 0 2
1 46 ASN QD 62 no 95.0 85.8 0.183 0.213 0.030 10 6 no 0.245 0 0
1 47 ASN QD 50 no 75.0 70.4 1.201 1.706 0.505 11 5 yes 1.830 2 5
1 48 PRO QB 133 no 100.0 98.9 0.778 0.787 0.009 4 0 no 0.087 0 0
1 48 PRO QD 56 no 90.0 61.1 0.010 0.017 0.007 10 0 no 0.095 0 0
1 49 MET QB 53 yes 75.0 74.4 0.324 0.435 0.111 11 6 no 0.202 0 0
1 49 MET QG 19 no 75.0 83.2 0.616 0.740 0.124 15 7 no 0.091 0 0
1 50 GLU QB 95 no 10.0 84.4 0.157 0.186 0.029 7 1 no 0.441 0 0
1 50 GLU QG 17 no 75.0 34.6 1.265 3.657 2.392 15 5 yes 1.304 5 10
1 52 ARG QG 36 no 60.0 14.0 0.021 0.151 0.130 12 0 no 0.559 0 5
1 53 TYR QB 49 no 100.0 99.7 1.448 1.452 0.005 11 5 no 0.116 0 0
1 54 TYR QB 112 no 75.0 6.4 0.041 0.643 0.602 6 1 yes 1.103 1 2
1 55 ASN QB 47 no 90.0 87.5 0.530 0.605 0.076 11 4 no 0.812 0 2
1 55 ASN QD 60 no 100.0 99.7 2.785 2.794 0.009 10 4 no 0.116 0 0
1 56 ASP QB 66 no 100.0 95.8 0.176 0.184 0.008 9 0 no 0.105 0 0
1 57 TYR QB 43 no 70.0 17.9 0.180 1.005 0.825 11 2 yes 1.619 6 9
1 58 TYR QB 122 no 100.0 100.0 0.031 0.031 0.000 5 0 no 0.390 0 0
1 59 ASN QB 116 no 80.0 98.5 0.259 0.263 0.004 6 2 no 0.090 0 0
1 60 GLN QB 83 no 100.0 97.6 0.145 0.149 0.004 8 3 no 0.081 0 0
1 60 GLN QE 14 no 100.0 98.4 0.741 0.753 0.012 17 10 no 0.104 0 0
1 60 GLN QG 74 yes 100.0 99.5 0.843 0.847 0.004 9 5 no 0.090 0 0
1 61 MET QG 79 no 85.0 4.6 0.068 1.499 1.430 8 2 no 0.288 0 0
1 62 PRO QB 121 no 100.0 93.5 0.017 0.018 0.001 5 0 no 0.407 0 0
1 62 PRO QD 115 yes 80.0 98.2 2.348 2.390 0.042 6 2 no 0.580 0 1
1 62 PRO QG 138 no 60.0 80.9 0.830 1.026 0.196 3 0 yes 1.613 10 13
1 63 ASN QB 103 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 63 ASN QD 59 no 100.0 98.6 0.717 0.727 0.010 10 4 no 0.105 0 0
1 64 ARG QB 11 no 55.0 52.1 0.094 0.180 0.086 18 6 no 0.927 0 2
1 64 ARG QD 9 no 75.0 29.7 0.170 0.574 0.403 20 10 yes 1.182 3 10
1 64 ARG QG 10 yes 80.0 82.7 1.455 1.760 0.305 19 5 yes 1.569 3 3
1 65 VAL QG 6 no 60.0 45.0 1.595 3.546 1.951 28 8 yes 1.991 25 48
1 66 TYR QB 137 yes 100.0 99.8 1.438 1.441 0.003 3 0 no 0.082 0 0
1 67 ARG QD 120 no 60.0 53.6 0.221 0.412 0.191 5 0 no 0.910 0 6
1 67 ARG QG 141 no 55.0 74.0 0.070 0.095 0.025 2 0 no 0.591 0 4
1 68 PRO QB 140 no 10.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 PRO QD 99 no 100.0 99.5 0.045 0.046 0.000 7 2 no 0.952 0 1
1 68 PRO QG 136 no 85.0 99.6 0.427 0.429 0.002 3 0 no 0.080 0 0
1 69 MET QB 108 no 85.0 89.3 0.106 0.119 0.013 6 0 no 0.215 0 0
1 69 MET QG 55 yes 95.0 98.8 2.373 2.402 0.029 10 0 no 0.460 0 0
1 70 TYR QB 132 no 100.0 99.3 0.071 0.072 0.000 4 0 no 0.064 0 0
1 71 ARG QB 35 no 100.0 98.3 0.302 0.308 0.005 12 0 no 0.096 0 0
1 72 GLY QA 107 no 55.0 85.7 0.557 0.650 0.093 6 0 yes 1.309 7 10
1 73 GLU QB 73 yes 85.0 80.4 0.129 0.160 0.031 9 4 no 0.476 0 0
1 73 GLU QG 25 no 80.0 85.0 1.566 1.841 0.275 14 8 no 0.964 0 3
1 74 GLU QG 106 no 60.0 55.8 0.014 0.025 0.011 6 0 no 0.321 0 0
1 75 TYR QB 119 yes 95.0 98.9 0.326 0.330 0.004 5 0 no 0.091 0 0
1 76 VAL QG 3 no 80.0 65.8 4.287 6.510 2.223 41 13 yes 2.405 13 23
1 77 SER QB 76 no 70.0 56.9 0.181 0.318 0.137 8 0 no 0.723 0 5
1 78 GLU QB 98 no 100.0 46.9 0.412 0.880 0.468 7 2 no 0.072 0 0
1 80 ARG QB 48 yes 100.0 99.9 0.428 0.428 0.000 11 5 no 0.005 0 0
1 80 ARG QD 13 no 60.0 24.3 0.227 0.933 0.706 17 9 no 0.931 0 12
1 81 PHE QB 114 no 80.0 55.1 1.440 2.615 1.175 6 2 no 0.041 0 0
1 82 VAL QG 4 yes 90.0 91.7 16.158 17.629 1.470 31 12 yes 1.794 11 19
1 83 ARG QB 23 no 55.0 14.5 0.033 0.226 0.194 14 6 no 0.788 0 5
1 83 ARG QG 68 no 75.0 68.2 0.077 0.112 0.036 9 1 no 0.281 0 0
1 84 ASP QB 93 no 100.0 99.5 0.645 0.648 0.003 7 0 no 0.113 0 0
1 85 CYS QB 72 no 100.0 94.8 2.557 2.696 0.139 9 3 no 0.037 0 0
1 86 TYR QB 111 no 100.0 95.4 2.382 2.497 0.115 6 1 no 0.788 0 4
1 87 ASN QB 58 no 70.0 50.2 0.011 0.022 0.011 10 4 no 0.159 0 0
1 87 ASN QD 20 no 50.0 32.3 0.017 0.052 0.036 15 8 no 0.327 0 0
1 88 MET QB 118 no 95.0 93.4 1.459 1.561 0.103 5 0 yes 1.389 1 1
1 89 SER QB 78 no 65.0 17.6 0.369 2.097 1.728 8 1 yes 1.433 4 13
1 90 VAL QG 5 no 60.0 61.8 6.378 10.319 3.941 29 4 yes 2.482 84 107
1 92 GLU QB 65 no 100.0 100.0 1.964 1.965 0.001 9 0 no 0.077 0 0
1 92 GLU QG 92 no 95.0 99.9 0.510 0.510 0.001 7 0 no 0.106 0 0
1 93 TYR QB 135 no 95.0 100.0 0.324 0.324 0.000 3 0 no 0.000 0 0
1 94 ILE QG 70 no 100.0 99.2 3.235 3.262 0.028 9 2 no 0.097 0 0
1 95 ILE QG 38 no 100.0 66.4 5.689 8.574 2.884 12 1 no 0.072 0 0
1 96 LYS QB 52 no 100.0 98.9 0.927 0.938 0.011 11 6 no 0.087 0 0
1 96 LYS QE 24 yes 90.0 97.5 0.562 0.577 0.015 14 7 no 0.274 0 0
1 96 LYS QG 16 yes 100.0 99.3 2.779 2.800 0.021 15 4 no 0.274 0 0
1 97 PRO QB 139 no 100.0 99.3 1.640 1.652 0.012 2 0 no 0.095 0 0
1 97 PRO QD 102 no 100.0 99.1 0.453 0.457 0.004 7 3 no 0.080 0 0
1 97 PRO QG 131 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 99 GLU QB 82 no 100.0 99.7 0.575 0.577 0.002 8 3 no 0.077 0 0
1 99 GLU QG 28 no 100.0 98.4 1.108 1.127 0.019 13 3 no 0.098 0 0
1 100 GLY QA 130 no 90.0 64.2 0.002 0.004 0.001 4 0 no 0.092 0 0
1 101 LYS QG 34 no 60.0 13.1 0.056 0.427 0.371 12 0 yes 0.862 0 18
1 102 ASN QB 101 no 70.0 69.9 0.242 0.347 0.105 7 3 yes 0.576 0 11
1 102 ASN QD 71 no 100.0 97.6 0.707 0.724 0.017 9 3 no 0.278 0 0
1 103 ASN QB 39 no 90.0 87.7 0.430 0.490 0.060 12 3 no 0.538 0 1
1 103 ASN QD 100 no 100.0 97.3 0.869 0.892 0.024 7 3 no 0.376 0 0
1 104 SER QB 75 no 95.0 93.1 1.276 1.371 0.095 8 0 yes 1.019 1 2
1 105 GLU QB 86 no 85.0 68.7 0.082 0.119 0.037 8 4 no 0.283 0 0
1 105 GLU QG 85 no 45.0 31.1 0.020 0.063 0.043 8 4 no 0.684 0 1
1 106 LEU QB 40 no 75.0 72.5 2.617 3.609 0.992 12 4 yes 1.513 10 17
1 106 LEU QD 29 no 75.0 61.1 1.456 2.383 0.927 13 4 yes 1.611 9 11
1 107 ASN QB 84 no 80.0 62.2 0.023 0.037 0.014 8 4 no 0.188 0 0
1 107 ASN QD 33 no 100.0 98.6 2.690 2.729 0.039 13 7 no 0.749 0 1
1 108 GLN QE 18 no 95.0 96.0 0.743 0.775 0.031 15 7 no 0.749 0 1
1 108 GLN QG 46 no 85.0 75.9 0.096 0.127 0.031 11 4 no 0.417 0 0
1 109 LEU QB 45 no 95.0 88.1 0.039 0.044 0.005 11 4 no 0.501 0 1
1 109 LEU QD 1 no 65.0 36.4 3.751 10.306 6.555 48 23 yes 2.521 40 81
1 110 ASP QB 64 no 90.0 85.3 0.269 0.316 0.046 9 0 no 0.624 0 2
1 113 VAL QG 2 no 80.0 74.2 11.316 15.248 3.931 45 5 yes 2.335 18 35
1 114 LYS QB 63 no 65.0 47.5 0.431 0.908 0.477 9 0 yes 1.091 4 10
1 114 LYS QG 91 no 75.0 62.2 0.920 1.478 0.558 7 0 yes 1.430 5 10
1 115 SER QB 90 no 35.0 39.7 0.061 0.153 0.092 7 0 no 0.877 0 5
1 116 GLN QB 81 no 70.0 44.3 0.271 0.612 0.341 8 3 no 0.770 0 3
1 116 GLN QE 80 yes 100.0 80.8 1.930 2.387 0.458 8 3 yes 1.033 2 12
1 116 GLN QG 105 no 85.0 69.9 0.034 0.049 0.015 6 0 no 0.247 0 0
1 117 ILE QG 54 no 60.0 100.0 0.010 0.010 0.000 10 0 no 0.000 0 0
1 118 ILE QG 104 yes 100.0 100.0 0.256 0.256 0.000 6 0 no 0.000 0 0
1 119 ARG QD 15 no 95.0 57.2 0.370 0.647 0.277 15 4 no 0.185 0 0
1 119 ARG QG 69 no 95.0 87.2 0.753 0.864 0.110 9 2 no 0.842 0 1
1 120 GLU QB 44 no 100.0 98.9 1.382 1.397 0.015 11 3 no 0.115 0 0
1 120 GLU QG 94 no 45.0 14.2 0.089 0.630 0.541 7 1 yes 1.478 5 10
1 121 MET QB 32 no 45.0 13.9 0.014 0.098 0.084 13 5 no 0.092 0 0
1 121 MET QG 12 no 70.0 68.6 2.988 4.355 1.367 17 6 yes 1.721 12 22
1 122 CYS QB 97 yes 85.0 67.1 0.492 0.733 0.241 7 2 yes 1.381 2 2
1 123 ILE QG 42 no 95.0 91.2 1.439 1.577 0.138 11 2 no 0.793 0 2
1 125 GLU QB 67 no 75.0 80.1 1.476 1.843 0.366 9 1 no 0.644 0 1
1 125 GLU QG 117 no 95.0 51.8 0.002 0.003 0.002 5 0 no 0.209 0 0
1 126 TYR QB 129 no 95.0 99.7 0.075 0.075 0.000 4 0 no 0.790 0 3
1 127 ARG QB 31 no 100.0 97.1 0.352 0.362 0.011 13 5 no 0.086 0 0
1 127 ARG QD 21 no 65.0 76.5 0.015 0.020 0.005 14 4 no 0.086 0 0
1 127 ARG QG 77 no 75.0 29.0 0.008 0.026 0.019 8 1 no 0.335 0 0
1 128 ARG QB 22 no 40.0 4.2 0.101 2.406 2.305 14 5 yes 1.401 18 45
1 128 ARG QD 57 no 75.0 36.9 0.315 0.854 0.539 10 4 no 0.529 0 1
1 128 ARG QG 96 no 60.0 43.4 0.072 0.166 0.094 7 2 no 0.523 0 1
1 129 GLY QA 110 no 100.0 97.5 2.143 2.199 0.055 6 1 no 0.083 0 0
1 130 SER QB 134 no 85.0 94.0 0.043 0.046 0.003 3 0 no 0.259 0 0
stop_
save_
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