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 |
|
|
632016 |
6g81   |
34257 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6g81
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 135
_Stereo_assign_list.Swap_count 39
_Stereo_assign_list.Swap_percentage 28.9
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 7.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 27.974
_Stereo_assign_list.Total_e_high_states 544.560
_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 QB 133 no 100.0 91.7 0.091 0.100 0.008 3 0 yes 1.148 1 1
1 2 HIS QB 135 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 GLU QB 107 no 100.0 100.0 0.030 0.030 0.000 9 4 no 0.585 0 1
1 3 GLU QG 116 no 70.0 63.0 1.425 2.263 0.838 7 5 no 0.814 0 6
1 4 TYR QB 112 yes 100.0 99.8 1.751 1.755 0.004 7 1 no 0.290 0 0
1 7 VAL QG 4 yes 100.0 98.8 19.524 19.756 0.232 42 11 no 0.479 0 0
1 10 LEU QB 41 no 100.0 71.1 0.000 0.001 0.000 16 5 no 0.117 0 0
1 10 LEU QD 3 no 100.0 95.4 20.853 21.861 1.008 43 22 no 0.447 0 0
1 11 ILE QG 86 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0
1 13 LEU QB 48 no 100.0 100.0 0.027 0.027 0.000 15 5 no 0.000 0 0
1 13 LEU QD 21 no 100.0 99.2 20.322 20.494 0.172 21 12 no 0.446 0 0
1 14 CYS QB 85 no 10.0 32.1 0.038 0.117 0.079 11 0 no 0.447 0 0
1 15 GLU QB 36 yes 100.0 98.6 3.405 3.454 0.049 17 6 no 0.255 0 0
1 15 GLU QG 30 no 100.0 99.0 2.808 2.837 0.029 18 7 no 0.337 0 0
1 16 GLU QG 47 yes 100.0 99.2 3.036 3.061 0.025 15 5 no 0.295 0 0
1 17 HIS QB 45 no 100.0 90.2 0.097 0.108 0.011 15 3 no 0.326 0 0
1 19 LYS QG 22 no 10.0 13.4 0.000 0.001 0.001 20 10 no 0.159 0 0
1 20 LYS QG 43 no 100.0 82.4 5.436 6.597 1.160 16 7 no 0.074 0 0
1 21 ASN QB 64 yes 100.0 95.9 0.842 0.878 0.036 13 1 no 0.459 0 0
1 25 LYS QG 71 no 20.0 45.9 0.187 0.407 0.221 13 6 yes 1.505 3 4
1 26 ILE QG 103 no 100.0 97.0 2.626 2.707 0.081 9 3 no 0.490 0 0
1 27 GLU QB 54 no 80.0 79.5 0.326 0.410 0.084 15 7 no 0.792 0 2
1 27 GLU QG 68 yes 100.0 98.6 0.588 0.597 0.008 13 5 no 0.128 0 0
1 28 ARG QB 60 no 100.0 100.0 0.026 0.026 0.000 14 10 no 0.367 0 0
1 28 ARG QD 94 no 90.0 33.8 0.020 0.058 0.039 11 10 no 0.531 0 1
1 28 ARG QG 40 yes 100.0 100.0 0.689 0.689 0.000 17 13 no 0.000 0 0
1 29 VAL QG 6 yes 100.0 98.9 13.238 13.379 0.141 38 20 no 0.440 0 0
1 30 VAL QG 18 no 100.0 99.6 21.793 21.881 0.088 25 17 no 0.530 0 1
1 31 VAL QG 2 no 100.0 87.3 25.055 28.705 3.650 46 25 no 0.451 0 0
1 32 GLY QA 109 no 100.0 100.0 0.527 0.527 0.000 9 5 no 0.045 0 0
1 33 ILE QG 35 no 100.0 93.8 1.115 1.188 0.073 17 3 no 0.433 0 0
1 34 GLY QA 131 no 35.0 100.0 0.009 0.009 0.000 4 1 no 0.000 0 0
1 35 GLU QB 93 yes 100.0 100.0 0.471 0.471 0.000 11 6 no 0.034 0 0
1 35 GLU QG 28 no 75.0 41.0 0.195 0.475 0.280 19 10 no 0.702 0 6
1 36 ARG QB 58 no 100.0 89.6 0.247 0.275 0.029 14 6 no 0.486 0 0
1 36 ARG QD 115 no 90.0 62.9 0.038 0.061 0.023 7 4 no 0.830 0 1
1 36 ARG QG 99 no 85.0 53.9 0.279 0.517 0.238 10 7 no 0.534 0 2
1 37 SER QB 118 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 MET QB 62 yes 100.0 97.1 0.257 0.265 0.008 13 0 no 0.167 0 0
1 39 MET QG 124 yes 100.0 100.0 1.307 1.307 0.000 5 0 no 0.003 0 0
1 40 ASP QB 82 no 65.0 66.6 1.726 2.592 0.866 12 8 yes 2.370 10 11
1 41 LYS QB 32 yes 100.0 100.0 0.261 0.261 0.000 18 8 no 0.000 0 0
1 41 LYS QD 53 yes 100.0 95.3 1.297 1.360 0.064 15 7 no 0.479 0 0
1 41 LYS QG 13 no 100.0 87.2 0.258 0.296 0.038 26 8 no 0.228 0 0
1 43 LEU QB 55 yes 100.0 77.7 1.132 1.456 0.324 15 8 yes 0.959 0 12
1 43 LEU QD 33 no 100.0 98.0 7.637 7.790 0.153 18 9 no 0.385 0 0
1 44 PHE QB 61 no 5.0 100.0 0.000 0.000 0.000 13 0 no 0.000 0 0
1 45 VAL QG 12 no 100.0 97.3 21.153 21.750 0.597 26 5 no 0.446 0 0
1 48 PHE QB 46 no 90.0 99.3 0.062 0.063 0.000 15 5 no 0.059 0 0
1 49 GLU QB 91 no 100.0 86.7 0.803 0.927 0.124 11 5 no 0.446 0 0
1 49 GLU QG 106 yes 95.0 96.1 0.162 0.169 0.007 9 4 no 0.349 0 0
1 51 PHE QB 70 yes 100.0 100.0 0.289 0.289 0.000 13 6 no 0.000 0 0
1 51 PHE QD 25 no 100.0 96.1 43.217 44.971 1.754 19 7 no 0.290 0 0
1 53 GLU QB 80 no 55.0 14.8 0.002 0.013 0.011 12 5 no 0.140 0 0
1 53 GLU QG 98 yes 100.0 98.3 1.049 1.067 0.018 10 6 no 0.189 0 0
1 54 GLU QB 97 no 100.0 44.3 0.029 0.066 0.037 10 5 no 0.285 0 0
1 54 GLU QG 81 yes 100.0 94.8 1.515 1.599 0.084 12 6 no 0.285 0 0
1 56 LEU QB 51 yes 100.0 95.4 1.691 1.773 0.082 15 6 no 0.376 0 0
1 56 LEU QD 31 no 100.0 90.8 6.141 6.762 0.621 18 8 yes 1.625 3 4
1 57 VAL QG 10 no 100.0 88.1 19.595 22.241 2.645 31 13 no 0.490 0 0
1 58 CYS QB 95 no 75.0 52.0 0.109 0.209 0.100 10 0 no 0.814 0 4
1 59 LYS QB 24 yes 95.0 89.0 0.289 0.324 0.036 19 7 no 0.697 0 1
1 59 LYS QG 78 no 85.0 55.6 0.049 0.089 0.039 12 4 no 0.444 0 0
1 62 ILE QG 87 yes 100.0 90.9 0.496 0.546 0.050 11 2 no 0.261 0 0
1 63 LEU QB 123 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 63 LEU QD 8 no 100.0 99.4 19.424 19.534 0.111 34 17 no 0.451 0 0
1 64 ASP QB 114 no 75.0 90.7 1.672 1.843 0.171 7 3 no 0.871 0 5
1 65 ILE QG 50 no 100.0 38.1 0.002 0.004 0.003 15 6 no 0.278 0 0
1 66 VAL QG 52 no 100.0 99.7 17.604 17.651 0.047 15 7 no 0.414 0 0
1 68 GLU QG 102 no 100.0 99.6 1.394 1.399 0.005 9 3 no 0.311 0 0
1 69 LYS QB 66 no 100.0 86.0 0.018 0.021 0.003 13 3 no 0.146 0 0
1 69 LYS QE 128 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 69 LYS QG 122 yes 100.0 100.0 0.228 0.228 0.000 6 4 no 0.000 0 0
1 70 VAL QG 7 no 100.0 98.9 33.481 33.852 0.371 37 21 no 0.765 0 1
1 71 GLU QB 37 no 100.0 99.0 2.486 2.510 0.024 17 8 no 0.627 0 1
1 71 GLU QG 69 yes 95.0 97.1 0.586 0.603 0.017 13 6 no 0.365 0 0
1 72 LEU QB 23 yes 90.0 76.8 0.282 0.367 0.085 19 7 no 0.772 0 2
1 72 LEU QD 1 no 95.0 85.8 26.497 30.871 4.374 48 24 yes 1.784 8 15
1 73 GLU QB 49 no 100.0 100.0 0.007 0.007 0.000 15 6 no 0.212 0 0
1 73 GLU QG 59 no 100.0 96.3 0.902 0.937 0.034 14 7 no 0.355 0 0
1 74 CYS QB 101 no 95.0 95.9 0.685 0.714 0.029 9 2 no 0.736 0 1
1 75 LYS QB 27 no 70.0 83.7 0.259 0.310 0.051 19 10 no 0.405 0 0
1 75 LYS QE 74 yes 100.0 94.7 0.260 0.275 0.015 13 9 no 0.438 0 0
1 75 LYS QG 17 yes 95.0 81.2 1.096 1.350 0.253 25 13 yes 1.613 1 4
1 76 ASP QB 117 no 50.0 10.4 0.001 0.014 0.013 6 0 no 0.230 0 0
1 77 CYS QB 130 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 78 SER QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 HIS QB 89 no 45.0 23.8 0.212 0.888 0.677 11 3 no 0.708 0 1
1 80 VAL QG 16 no 100.0 99.3 17.144 17.265 0.121 25 9 no 0.352 0 0
1 82 LYS QE 83 no 100.0 100.0 0.039 0.039 0.000 12 10 no 0.627 0 1
1 82 LYS QG 34 yes 100.0 79.3 0.106 0.134 0.028 18 10 no 0.496 0 0
1 83 PRO QB 26 no 100.0 90.9 0.684 0.752 0.069 19 10 no 0.447 0 0
1 83 PRO QD 39 no 100.0 100.0 0.043 0.043 0.000 17 12 no 0.765 0 1
1 83 PRO QG 29 yes 90.0 96.9 0.472 0.487 0.015 19 13 no 0.196 0 0
1 86 LEU QB 79 yes 100.0 99.6 0.514 0.516 0.002 12 5 no 0.132 0 0
1 86 LEU QD 67 no 100.0 98.4 5.746 5.837 0.091 13 5 no 0.346 0 0
1 87 ASP QB 126 yes 95.0 92.6 0.328 0.354 0.026 5 2 no 0.612 0 1
1 88 TYR QB 100 yes 100.0 99.6 1.954 1.962 0.008 9 2 no 0.096 0 0
1 89 GLY QA 127 no 100.0 98.6 0.320 0.325 0.004 5 3 no 0.000 0 0
1 90 VAL QG 19 no 100.0 93.4 23.182 24.816 1.634 22 9 no 0.479 0 0
1 91 CYS QB 96 yes 95.0 100.0 1.741 1.742 0.001 10 3 no 0.120 0 0
1 92 GLU QB 105 yes 95.0 90.1 0.129 0.144 0.014 9 4 no 0.381 0 0
1 92 GLU QG 90 no 45.0 48.8 0.040 0.081 0.041 11 4 no 0.817 0 2
1 93 LYS QB 20 no 10.0 34.4 0.174 0.506 0.332 21 10 yes 2.062 3 5
1 93 LYS QD 38 no 70.0 79.1 1.254 1.585 0.332 17 9 yes 1.149 2 7
1 93 LYS QG 72 yes 100.0 98.8 0.388 0.393 0.005 13 8 no 0.198 0 0
1 94 CYS QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 HIS QB 113 yes 100.0 99.8 1.524 1.527 0.004 7 2 no 0.229 0 0
1 96 SER QB 125 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 97 LYS QB 65 no 100.0 96.9 0.027 0.028 0.001 13 3 no 0.075 0 0
1 97 LYS QG 73 no 100.0 100.0 0.013 0.013 0.000 13 9 no 0.479 0 0
1 98 ASN QB 108 no 95.0 77.5 0.533 0.688 0.155 9 5 no 0.405 0 0
1 99 VAL QG 5 yes 100.0 97.1 20.690 21.297 0.607 39 13 no 0.472 0 0
1 100 ILE QG 44 no 85.0 86.6 1.576 1.820 0.244 15 3 no 0.719 0 2
1 101 ILE QG 42 no 100.0 93.4 0.986 1.056 0.070 16 6 no 0.425 0 0
1 103 GLN QB 88 no 15.0 96.9 0.031 0.032 0.001 11 3 no 0.104 0 0
1 104 GLY QA 132 yes 100.0 100.0 0.277 0.277 0.000 4 2 no 0.000 0 0
1 105 ASN QB 63 no 60.0 76.8 0.286 0.373 0.087 13 1 no 0.671 0 2
1 106 GLU QB 110 no 90.0 40.7 0.000 0.000 0.000 8 0 no 0.045 0 0
1 107 MET QB 77 no 100.0 100.0 0.020 0.020 0.000 12 4 no 0.282 0 0
1 107 MET QG 15 no 70.0 72.8 1.045 1.436 0.391 25 8 yes 1.236 7 36
1 108 ARG QB 121 yes 95.0 93.0 0.247 0.266 0.019 6 3 no 0.610 0 1
1 109 LEU QB 56 no 100.0 96.2 0.615 0.639 0.024 15 9 no 0.346 0 0
1 109 LEU QD 9 no 100.0 99.2 21.583 21.752 0.169 34 18 no 0.467 0 0
1 110 LEU QB 92 no 100.0 100.0 0.000 0.000 0.000 11 6 no 0.015 0 0
1 110 LEU QD 14 no 100.0 98.0 20.893 21.311 0.419 26 13 no 0.610 0 1
1 111 SER QB 120 no 35.0 10.7 0.003 0.030 0.027 6 2 no 0.530 0 1
1 112 LEU QB 57 no 55.0 64.8 0.001 0.001 0.000 14 4 no 0.125 0 0
1 112 LEU QD 11 no 100.0 99.3 16.173 16.286 0.113 31 15 no 0.493 0 0
1 113 GLU QB 76 no 75.0 74.0 0.001 0.002 0.000 12 4 no 0.157 0 0
1 113 GLU QG 111 no 40.0 9.3 0.032 0.347 0.315 8 6 no 0.792 0 2
1 114 MET QB 84 no 5.0 70.7 0.017 0.024 0.007 11 0 no 0.233 0 0
1 115 LEU QB 75 no 85.0 19.8 0.006 0.029 0.024 12 1 no 0.354 0 0
1 115 LEU QD 104 no 100.0 99.9 10.881 10.896 0.015 9 4 no 0.224 0 0
1 117 GLU QB 119 yes 95.0 89.8 0.129 0.143 0.015 6 1 no 0.345 0 0
stop_
save_
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