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 |
|
|
402428 |
1wf8   |
11202 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wf8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 122
_Stereo_assign_list.Swap_count 35
_Stereo_assign_list.Swap_percentage 28.7
_Stereo_assign_list.Deassign_count 29
_Stereo_assign_list.Deassign_percentage 23.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 82.078
_Stereo_assign_list.Total_e_high_states 634.458
_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 GLY QA 114 yes 75.0 19.7 0.250 1.269 1.019 6 3 no 0.779 0 3
1 8 LEU QB 46 no 100.0 95.2 4.836 5.078 0.242 16 10 no 0.779 0 3
1 8 LEU QD 25 no 85.0 80.1 7.871 9.832 1.961 22 9 yes 1.957 10 25
1 9 GLU QB 65 no 20.0 59.1 0.122 0.207 0.085 12 1 no 0.275 0 0
1 9 GLU QG 91 no 100.0 26.0 0.048 0.184 0.136 9 1 no 0.555 0 3
1 10 LEU QB 85 no 100.0 99.6 1.361 1.366 0.006 10 5 no 0.112 0 0
1 10 LEU QD 37 no 45.0 46.9 4.189 8.931 4.742 18 8 yes 2.155 25 50
1 11 PHE QB 108 yes 100.0 97.8 0.256 0.262 0.006 7 6 no 0.109 0 0
1 12 PRO QB 113 no 100.0 99.0 0.032 0.032 0.000 6 2 no 0.214 0 0
1 12 PRO QD 84 no 100.0 58.0 0.349 0.603 0.253 10 4 no 0.109 0 0
1 12 PRO QG 121 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 13 VAL QG 5 yes 100.0 99.0 32.204 32.532 0.328 36 15 no 0.667 0 7
1 14 GLU QB 83 no 65.0 5.5 0.029 0.524 0.495 10 4 yes 0.656 0 15
1 14 GLU QG 36 yes 100.0 50.6 1.329 2.627 1.298 18 7 yes 1.216 19 20
1 15 LEU QB 34 no 100.0 100.0 1.164 1.164 0.000 18 5 no 0.021 0 0
1 15 LEU QD 9 no 100.0 99.9 8.566 8.579 0.013 32 8 no 0.127 0 0
1 16 GLU QB 93 yes 100.0 85.7 0.160 0.187 0.027 9 2 no 0.445 0 0
1 17 LYS QB 27 yes 100.0 85.9 5.000 5.823 0.823 21 10 no 0.175 0 0
1 17 LYS QD 38 yes 95.0 57.5 1.397 2.429 1.032 18 10 no 0.432 0 0
1 17 LYS QG 41 yes 100.0 82.8 1.955 2.361 0.406 17 8 no 0.043 0 0
1 18 ASP QB 64 no 60.0 30.1 0.036 0.121 0.084 12 0 no 0.574 0 1
1 20 ASP QB 101 no 100.0 80.7 0.049 0.060 0.012 8 0 no 0.287 0 0
1 21 GLY QA 42 yes 100.0 100.0 2.248 2.249 0.001 17 9 no 0.056 0 0
1 22 LEU QB 43 no 100.0 100.0 0.096 0.096 0.000 17 10 no 0.000 0 0
1 22 LEU QD 8 no 100.0 100.0 22.357 22.358 0.001 33 14 no 0.099 0 0
1 23 GLY QA 44 yes 100.0 95.4 2.821 2.957 0.136 16 2 no 0.585 0 3
1 24 ILE QG 78 yes 100.0 100.0 0.947 0.947 0.000 11 4 no 0.000 0 0
1 25 SER QB 52 no 100.0 100.0 0.015 0.015 0.000 14 4 no 0.229 0 0
1 26 ILE QG 57 yes 100.0 100.0 1.686 1.686 0.000 13 3 no 0.004 0 0
1 27 ILE QG 48 yes 100.0 31.1 1.462 4.702 3.240 15 6 yes 0.971 0 19
1 28 GLY QA 24 no 100.0 54.8 1.866 3.405 1.539 23 6 yes 0.959 0 45
1 29 MET QB 80 no 100.0 93.9 0.005 0.006 0.000 10 0 no 0.333 0 0
1 29 MET QG 33 no 100.0 93.8 0.235 0.251 0.016 18 2 no 0.247 0 0
1 30 GLY QA 77 no 100.0 22.9 0.953 4.169 3.216 11 4 no 0.070 0 0
1 31 VAL QG 18 no 100.0 82.9 5.824 7.026 1.202 25 9 yes 1.424 14 20
1 32 GLY QA 67 no 95.0 22.9 0.097 0.425 0.328 12 3 no 0.629 0 4
1 34 ASP QB 75 no 20.0 10.9 0.125 1.145 1.020 11 2 yes 1.841 9 14
1 36 GLY QA 110 yes 100.0 95.6 0.297 0.310 0.014 6 0 no 0.155 0 0
1 37 LEU QD 103 no 55.0 54.0 1.221 2.260 1.039 8 2 yes 1.434 9 15
1 38 GLU QB 111 no 90.0 91.5 0.208 0.227 0.019 6 1 no 0.421 0 0
1 38 GLU QG 82 yes 90.0 10.6 0.631 5.964 5.333 10 3 yes 1.313 6 20
1 39 LYS QD 61 no 20.0 49.8 0.031 0.062 0.031 13 6 no 0.965 0 1
1 39 LYS QG 51 no 15.0 10.0 0.002 0.016 0.014 14 4 no 0.264 0 0
1 40 LEU QB 30 no 100.0 39.5 0.369 0.935 0.566 20 8 yes 0.856 0 20
1 40 LEU QD 22 no 55.0 34.0 5.943 17.477 11.534 24 10 yes 3.389 85 144
1 41 GLY QA 28 no 100.0 99.6 2.910 2.921 0.011 21 11 no 0.055 0 0
1 42 ILE QG 54 no 100.0 100.0 2.190 2.190 0.000 14 6 no 0.026 0 0
1 43 PHE QB 66 yes 100.0 99.8 3.132 3.138 0.007 12 2 no 0.091 0 0
1 44 VAL QG 6 no 100.0 99.6 49.184 49.368 0.185 35 5 no 0.738 0 2
1 45 LYS QB 40 yes 100.0 76.3 0.115 0.151 0.036 17 4 no 0.226 0 0
1 45 LYS QD 100 no 75.0 47.4 0.060 0.128 0.067 8 0 no 0.481 0 0
1 47 VAL QG 7 no 100.0 99.5 44.538 44.754 0.216 33 7 no 0.103 0 0
1 49 GLU QB 109 no 100.0 100.0 0.440 0.440 0.000 6 0 no 0.000 0 0
1 49 GLU QG 116 no 100.0 100.0 0.017 0.017 0.000 5 0 no 0.000 0 0
1 50 GLY QA 107 yes 100.0 100.0 0.712 0.712 0.000 7 6 no 0.002 0 0
1 51 GLY QA 89 no 5.0 100.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 54 GLN QB 70 yes 100.0 61.6 0.700 1.137 0.437 12 4 no 0.002 0 0
1 54 GLN QE 97 no 100.0 100.0 1.691 1.691 0.001 9 3 no 0.062 0 0
1 54 GLN QG 50 yes 100.0 100.0 1.440 1.440 0.000 14 4 no 0.047 0 0
1 55 ARG QB 92 no 100.0 100.0 0.822 0.822 0.000 9 2 no 0.000 0 0
1 55 ARG QD 106 yes 95.0 94.9 2.697 2.843 0.146 7 3 no 0.131 0 0
1 55 ARG QG 96 yes 95.0 62.7 0.224 0.358 0.134 9 3 no 0.233 0 0
1 55 ARG QH1 120 yes 95.0 19.4 0.922 4.757 3.835 2 0 yes 2.809 26 34
1 56 ASP QB 35 no 100.0 81.1 4.975 6.134 1.159 18 7 yes 1.474 11 19
1 57 GLY QA 122 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 58 ARG QB 95 no 100.0 98.2 0.794 0.808 0.014 9 3 no 0.333 0 0
1 58 ARG QD 99 no 100.0 67.1 2.367 3.529 1.162 9 5 yes 1.118 5 15
1 58 ARG QH1 62 yes 100.0 72.3 20.221 27.978 7.756 13 8 yes 2.961 58 99
1 59 ILE QG 47 no 100.0 69.9 0.346 0.496 0.149 15 3 no 0.536 0 1
1 60 GLN QB 105 yes 100.0 99.5 0.383 0.385 0.002 7 2 no 0.132 0 0
1 60 GLN QE 119 no 95.0 100.0 0.940 0.940 0.000 2 0 no 0.000 0 0
1 60 GLN QG 49 no 70.0 18.3 0.221 1.209 0.988 14 2 yes 1.261 2 6
1 61 VAL QG 13 no 100.0 99.3 21.214 21.363 0.149 29 9 no 0.142 0 0
1 62 ASN QB 98 no 100.0 100.0 0.123 0.123 0.000 9 5 no 0.015 0 0
1 62 ASN QD 86 no 100.0 99.7 0.089 0.089 0.000 10 7 no 0.028 0 0
1 63 ASP QB 15 no 65.0 24.7 0.334 1.355 1.021 27 5 yes 1.247 5 20
1 64 GLN QB 45 no 100.0 99.7 2.758 2.767 0.008 16 4 no 0.083 0 0
1 64 GLN QE 31 no 100.0 99.6 0.522 0.524 0.002 20 14 no 0.070 0 0
1 64 GLN QG 21 no 100.0 96.7 2.621 2.711 0.090 24 5 no 0.110 0 0
1 65 ILE QG 56 yes 100.0 100.0 3.291 3.291 0.001 13 1 no 0.088 0 0
1 66 VAL QG 10 no 100.0 96.4 34.450 35.722 1.272 31 14 yes 0.885 0 42
1 67 GLU QB 53 no 90.0 8.2 0.137 1.672 1.534 14 6 yes 0.716 0 18
1 68 VAL QG 1 yes 100.0 82.0 20.814 25.383 4.569 55 15 yes 1.311 43 76
1 69 ASP QB 32 no 95.0 40.6 1.096 2.698 1.602 19 9 yes 1.376 1 8
1 70 GLY QA 115 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 71 ILE QG 71 no 90.0 69.3 0.591 0.852 0.262 12 5 no 0.637 0 1
1 72 SER QB 63 no 70.0 51.7 0.317 0.614 0.296 12 0 no 0.864 0 8
1 73 LEU QB 29 yes 100.0 98.8 3.192 3.232 0.039 20 7 no 0.138 0 0
1 73 LEU QD 12 no 100.0 85.0 6.185 7.281 1.096 29 8 no 0.820 0 7
1 74 VAL QG 17 no 90.0 95.3 25.493 26.750 1.257 27 11 yes 1.771 8 14
1 75 GLY QA 20 yes 100.0 85.9 0.688 0.801 0.113 25 16 no 0.965 0 1
1 76 VAL QG 3 no 100.0 99.9 27.135 27.154 0.019 39 8 no 0.270 0 0
1 78 GLN QE 112 no 45.0 100.0 0.038 0.038 0.000 6 2 no 0.000 0 0
1 78 GLN QG 23 no 100.0 42.6 0.624 1.467 0.842 23 5 no 0.018 0 0
1 79 ASN QB 88 no 100.0 99.8 0.064 0.064 0.000 9 0 no 0.035 0 0
1 80 PHE QB 59 no 100.0 100.0 0.318 0.318 0.000 13 4 no 0.000 0 0
1 84 VAL QG 4 no 100.0 100.0 17.487 17.488 0.001 36 5 no 0.036 0 0
1 85 LEU QB 69 no 100.0 99.3 1.591 1.602 0.012 12 4 no 0.161 0 0
1 85 LEU QD 60 no 100.0 99.9 8.864 8.871 0.007 13 5 no 0.125 0 0
1 86 ARG QB 73 no 25.0 44.2 0.158 0.358 0.200 11 1 no 0.788 0 1
1 86 ARG QG 87 no 75.0 69.2 0.183 0.264 0.081 9 0 no 0.539 0 4
1 87 ASN QB 68 yes 95.0 91.3 1.595 1.746 0.152 12 4 no 0.788 0 2
1 87 ASN QD 102 no 95.0 47.5 0.031 0.066 0.035 8 2 no 0.825 0 1
1 89 LYS QB 90 no 100.0 98.9 0.071 0.072 0.001 9 1 no 0.565 0 1
1 89 LYS QG 72 no 15.0 27.8 0.000 0.000 0.000 11 0 no 0.045 0 0
1 90 GLY QA 26 yes 100.0 65.8 3.557 5.402 1.845 22 10 no 0.565 0 1
1 91 ASN QD 94 no 70.0 98.3 1.523 1.549 0.026 9 3 no 0.445 0 0
1 92 VAL QG 2 no 100.0 98.8 71.308 72.146 0.838 52 14 no 0.266 0 0
1 93 ARG QB 55 yes 80.0 84.8 0.274 0.324 0.049 13 0 no 0.410 0 0
1 93 ARG QG 39 no 95.0 87.8 0.049 0.056 0.007 17 4 no 0.446 0 0
1 94 PHE QB 16 no 100.0 99.6 3.112 3.125 0.014 27 8 no 0.130 0 0
1 95 VAL QG 11 no 100.0 95.2 16.206 17.023 0.817 29 7 yes 0.706 0 31
1 96 ILE QG 19 no 100.0 100.0 4.657 4.657 0.000 25 10 no 0.045 0 0
1 97 GLY QA 14 no 100.0 75.8 4.691 6.187 1.496 29 14 yes 1.675 12 25
1 98 ARG QB 81 no 100.0 41.1 0.392 0.954 0.562 10 1 yes 0.902 0 17
1 98 ARG QD 79 no 95.0 9.6 0.168 1.755 1.587 11 5 yes 1.416 8 18
1 98 ARG QG 74 no 100.0 14.3 0.188 1.313 1.125 11 2 yes 1.478 2 17
1 99 GLU QG 104 yes 80.0 55.6 0.136 0.245 0.109 7 2 no 0.589 0 1
1 100 LYS QB 76 yes 90.0 68.6 0.702 1.023 0.321 11 4 yes 1.418 2 7
1 101 PRO QB 118 yes 100.0 100.0 0.131 0.131 0.000 3 0 no 0.035 0 0
1 101 PRO QD 58 no 100.0 84.2 0.528 0.627 0.099 13 4 no 0.204 0 0
1 103 GLY QA 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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