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 |
|
|
639510 |
6r3c   |
34383 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6r3c
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 150
_Stereo_assign_list.Swap_count 23
_Stereo_assign_list.Swap_percentage 15.3
_Stereo_assign_list.Deassign_count 21
_Stereo_assign_list.Deassign_percentage 14.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 55.841
_Stereo_assign_list.Total_e_high_states 364.671
_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 GLY QA 123 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.010 0 0
1 2 VAL QG 6 yes 100.0 100.0 21.265 21.265 0.000 32 9 no 0.012 0 0
1 3 PHE QB 16 no 100.0 100.0 3.663 3.663 0.000 23 9 no 0.004 0 0
1 4 ASN QB 92 no 50.0 4.1 0.022 0.544 0.522 12 3 yes 0.860 0 19
1 5 TYR QB 47 no 100.0 90.8 5.590 6.159 0.568 17 5 no 0.381 0 0
1 6 GLU QB 119 no 75.0 91.5 0.943 1.030 0.087 8 0 no 0.792 0 2
1 6 GLU QG 127 no 90.0 71.4 0.050 0.071 0.020 7 0 no 0.673 0 3
1 8 GLU QG 102 yes 100.0 100.0 1.532 1.532 0.000 11 3 no 0.021 0 0
1 12 VAL QG 91 no 100.0 100.0 1.755 1.755 0.000 12 3 no 0.000 0 0
1 13 ILE QG 18 no 85.0 50.0 1.619 3.237 1.618 23 10 yes 2.002 12 23
1 14 PRO QB 67 no 100.0 100.0 1.705 1.705 0.000 15 4 no 0.000 0 0
1 14 PRO QD 42 yes 75.0 80.3 0.496 0.617 0.122 18 11 no 0.612 0 3
1 14 PRO QG 41 no 100.0 100.0 1.644 1.644 0.000 18 8 no 0.000 0 0
1 17 ARG QB 69 no 75.0 56.3 0.330 0.587 0.256 15 7 no 0.054 0 0
1 17 ARG QD 50 no 40.0 14.4 0.374 2.599 2.225 17 11 no 0.014 0 0
1 17 ARG QG 143 no 75.0 37.8 0.045 0.120 0.075 2 1 no 0.612 0 3
1 18 LEU QB 59 no 75.0 87.8 0.139 0.158 0.019 16 3 no 0.025 0 0
1 18 LEU QD 21 no 65.0 24.0 1.392 5.800 4.408 21 7 yes 2.036 14 37
1 19 PHE QB 65 no 100.0 100.0 1.237 1.237 0.000 15 1 no 0.026 0 0
1 20 LYS QB 36 no 100.0 94.6 0.512 0.542 0.029 18 4 no 0.761 0 1
1 20 LYS QD 130 no 20.0 13.5 0.004 0.029 0.025 7 3 no 0.761 0 1
1 20 LYS QG 74 no 95.0 97.9 0.325 0.332 0.007 14 4 no 0.369 0 0
1 24 LEU QB 49 no 80.0 99.1 1.247 1.259 0.012 17 6 no 0.044 0 0
1 24 LEU QD 14 no 55.0 31.4 1.084 3.456 2.372 24 7 yes 2.022 13 35
1 25 ASP QB 72 no 100.0 100.0 1.341 1.341 0.000 14 2 no 0.062 0 0
1 26 GLY QA 34 no 100.0 100.0 2.787 2.788 0.000 18 3 no 0.077 0 0
1 28 ASN QD 121 no 100.0 99.9 2.122 2.124 0.002 8 1 no 0.006 0 0
1 29 LEU QB 30 no 65.0 70.1 0.919 1.311 0.392 19 7 no 0.831 0 16
1 29 LEU QD 38 no 50.0 15.4 0.628 4.077 3.449 18 5 yes 2.171 26 40
1 31 PRO QB 58 no 100.0 100.0 0.962 0.962 0.000 16 3 no 0.013 0 0
1 31 PRO QD 110 no 100.0 98.6 4.371 4.433 0.062 10 4 no 0.557 0 2
1 31 PRO QG 63 no 100.0 73.9 1.378 1.865 0.487 16 6 no 0.012 0 0
1 32 LYS QG 81 yes 80.0 57.7 0.376 0.651 0.276 13 2 no 0.000 0 0
1 33 VAL QG 4 no 100.0 100.0 29.983 29.983 0.001 39 8 no 0.096 0 0
1 35 PRO QB 116 no 100.0 100.0 0.092 0.092 0.000 9 6 no 0.000 0 0
1 35 PRO QD 26 no 100.0 100.0 0.012 0.012 0.000 20 7 no 0.000 0 0
1 35 PRO QG 112 no 100.0 100.0 0.921 0.921 0.000 10 5 no 0.000 0 0
1 36 GLN QG 114 no 95.0 82.1 0.018 0.022 0.004 9 2 no 0.280 0 0
1 38 ILE QG 29 no 100.0 94.1 1.552 1.649 0.097 19 4 no 0.000 0 0
1 39 SER QB 32 no 50.0 66.7 0.846 1.269 0.423 18 2 yes 1.469 9 32
1 41 VAL QG 5 no 80.0 35.7 0.941 2.638 1.696 33 8 yes 1.997 10 23
1 42 GLU QB 131 no 100.0 96.7 0.023 0.024 0.001 6 0 no 0.403 0 0
1 43 ASN QB 97 no 90.0 99.3 0.107 0.108 0.001 11 0 no 0.031 0 0
1 44 ILE QG 96 no 45.0 5.9 0.001 0.012 0.012 11 0 no 0.383 0 0
1 45 GLU QB 54 no 55.0 29.3 0.597 2.036 1.439 16 2 yes 1.649 10 38
1 46 GLY QA 43 yes 100.0 98.7 0.410 0.415 0.006 17 2 no 0.201 0 0
1 47 ASN QB 122 no 45.0 60.1 0.009 0.015 0.006 8 2 no 0.201 0 0
1 48 GLY QA 57 no 75.0 40.1 0.269 0.670 0.402 16 3 no 0.035 0 0
1 49 GLY QA 104 yes 85.0 84.8 2.120 2.500 0.380 11 6 no 0.083 0 0
1 50 PRO QB 115 no 100.0 100.0 0.084 0.084 0.000 9 4 no 0.578 0 3
1 50 PRO QD 150 no 50.0 86.7 1.231 1.419 0.188 1 1 no 0.000 0 0
1 50 PRO QG 111 no 100.0 46.4 0.000 0.001 0.001 10 5 no 0.083 0 0
1 51 GLY QA 108 yes 100.0 100.0 1.080 1.080 0.000 10 3 no 0.000 0 0
1 53 ILE QG 103 no 95.0 5.6 0.073 1.307 1.234 11 4 no 0.639 0 2
1 56 ILE QG 35 no 80.0 62.3 1.257 2.016 0.759 18 4 no 0.002 0 0
1 57 SER QB 138 no 55.0 78.4 0.234 0.299 0.065 4 0 no 0.741 0 2
1 58 PHE QB 109 no 100.0 98.8 2.054 2.079 0.025 10 4 no 0.709 0 1
1 59 PRO QB 95 no 100.0 100.0 3.478 3.478 0.000 12 6 no 0.000 0 0
1 59 PRO QD 15 no 100.0 100.0 1.729 1.729 0.000 23 7 no 0.002 0 0
1 61 GLY QA 126 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 62 PHE QB 101 yes 95.0 66.8 0.187 0.280 0.093 11 2 yes 1.138 1 2
1 63 PRO QB 107 no 100.0 100.0 0.691 0.691 0.000 10 3 no 0.014 0 0
1 63 PRO QG 76 no 100.0 86.9 1.098 1.264 0.166 14 5 no 0.722 0 1
1 64 PHE QB 62 no 100.0 98.6 0.056 0.057 0.001 16 4 no 0.755 0 2
1 65 LYS QB 48 no 45.0 97.7 0.508 0.520 0.012 17 6 yes 1.338 6 6
1 65 LYS QG 46 yes 95.0 86.8 0.165 0.190 0.025 17 5 no 0.709 0 1
1 66 TYR QB 99 no 100.0 90.6 4.919 5.430 0.511 11 1 no 0.033 0 0
1 67 VAL QG 12 no 65.0 11.1 0.677 6.115 5.438 26 7 yes 2.457 41 56
1 70 ARG QB 84 no 80.0 66.6 0.986 1.480 0.495 13 6 yes 1.146 3 12
1 70 ARG QD 85 no 100.0 1.9 0.012 0.640 0.628 13 7 no 0.495 0 0
1 71 VAL QG 9 no 60.0 52.4 3.308 6.307 3.000 27 4 yes 1.961 23 39
1 72 ASP QB 61 no 55.0 32.9 0.088 0.267 0.179 16 4 no 0.690 0 3
1 74 VAL QG 28 no 55.0 41.9 3.151 7.523 4.372 19 3 yes 1.466 17 44
1 75 ASP QB 25 no 100.0 100.0 3.524 3.524 0.001 20 4 no 0.029 0 0
1 76 HIS QB 118 no 100.0 100.0 0.664 0.664 0.000 8 0 no 0.000 0 0
1 78 ASN QB 31 no 100.0 75.7 1.115 1.473 0.358 19 9 no 0.653 0 1
1 78 ASN QD 83 no 85.0 99.8 0.127 0.128 0.000 13 5 no 0.052 0 0
1 79 PHE QB 53 yes 100.0 83.8 1.017 1.214 0.197 16 2 no 0.002 0 0
1 80 LYS QB 45 no 100.0 100.0 2.385 2.385 0.000 17 4 no 0.000 0 0
1 80 LYS QE 149 yes 85.0 93.4 0.334 0.357 0.024 1 1 no 0.653 0 1
1 82 ASN QB 73 no 75.0 80.3 1.842 2.294 0.452 14 3 yes 1.408 3 12
1 83 TYR QB 90 no 100.0 76.2 1.049 1.377 0.328 12 2 no 0.008 0 0
1 84 SER QB 120 yes 85.0 92.8 1.594 1.718 0.125 8 1 no 0.973 0 1
1 86 ILE QG 98 no 35.0 92.0 0.224 0.244 0.019 11 1 no 0.227 0 0
1 88 GLY QA 60 yes 100.0 100.0 0.959 0.959 0.000 16 4 no 0.015 0 0
1 89 GLY QA 23 yes 100.0 50.2 1.461 2.913 1.452 21 10 no 0.755 0 2
1 90 PRO QD 27 no 100.0 90.9 1.146 1.261 0.115 20 11 no 0.030 0 0
1 90 PRO QG 94 no 100.0 100.0 4.646 4.646 0.000 12 5 no 0.007 0 0
1 91 ILE QG 52 no 100.0 100.0 4.663 4.663 0.000 16 2 no 0.000 0 0
1 92 GLY QA 88 no 85.0 100.0 0.050 0.050 0.000 12 1 no 0.000 0 0
1 93 ASP QB 148 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 95 LEU QB 56 no 40.0 32.7 0.012 0.036 0.024 16 3 no 0.453 0 0
1 95 LEU QD 33 no 80.0 9.1 0.002 0.026 0.024 18 3 no 0.303 0 0
1 96 GLU QG 129 no 45.0 100.0 0.064 0.064 0.000 7 1 no 0.000 0 0
1 97 LYS QD 147 no 25.0 53.9 0.082 0.153 0.071 1 1 no 0.480 0 0
1 97 LYS QG 51 yes 100.0 100.0 0.306 0.306 0.000 16 0 no 0.000 0 0
1 100 ASN QB 79 no 70.0 33.9 0.027 0.080 0.053 13 0 no 0.663 0 2
1 102 ILE QG 113 no 100.0 100.0 0.745 0.745 0.000 9 0 no 0.017 0 0
1 103 LYS QB 44 no 100.0 74.0 0.828 1.119 0.291 17 3 no 0.032 0 0
1 103 LYS QG 100 no 100.0 100.0 0.555 0.555 0.000 11 2 no 0.011 0 0
1 105 VAL QG 20 no 65.0 75.6 6.776 8.961 2.185 21 4 yes 2.132 11 43
1 108 PRO QB 134 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 109 ASP QB 125 no 80.0 32.0 0.021 0.064 0.044 7 0 no 0.540 0 3
1 110 GLY QA 128 no 100.0 96.5 0.016 0.016 0.001 7 1 no 0.398 0 0
1 111 GLY QA 55 yes 85.0 96.3 0.418 0.435 0.016 16 3 no 0.398 0 0
1 112 SER QB 19 no 35.0 47.8 0.082 0.172 0.090 21 2 no 0.914 0 2
1 113 ILE QG 78 no 100.0 100.0 2.084 2.084 0.000 13 0 no 0.015 0 0
1 114 LEU QB 64 no 85.0 78.2 0.935 1.195 0.260 15 0 yes 1.003 1 7
1 114 LEU QD 11 no 85.0 85.9 1.224 1.424 0.200 26 4 no 0.999 0 7
1 115 LYS QB 132 no 85.0 90.6 0.001 0.001 0.000 6 1 no 0.036 0 0
1 115 LYS QE 135 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.003 0 0
1 115 LYS QG 133 no 70.0 100.0 0.109 0.109 0.000 6 2 no 0.000 0 0
1 118 ASN QB 66 yes 95.0 99.0 3.633 3.671 0.039 15 3 no 0.672 0 1
1 118 ASN QD 140 no 45.0 99.7 0.024 0.024 0.000 3 0 no 0.038 0 0
1 119 LYS QB 37 yes 100.0 100.0 0.195 0.195 0.000 18 5 no 0.014 0 0
1 119 LYS QG 17 no 100.0 97.1 4.742 4.882 0.140 23 10 no 0.778 0 5
1 120 TYR QB 40 no 100.0 100.0 3.988 3.989 0.001 18 7 no 0.044 0 0
1 123 LYS QB 71 no 15.0 71.3 0.037 0.051 0.015 14 1 no 0.992 0 1
1 123 LYS QG 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 124 GLY QA 105 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.004 0 0
1 125 ASP QB 124 no 5.0 98.1 0.039 0.040 0.001 7 0 no 0.030 0 0
1 126 HIS QB 80 no 100.0 100.0 2.596 2.596 0.000 13 1 no 0.004 0 0
1 127 GLU QB 82 no 100.0 100.0 0.024 0.024 0.000 13 3 no 0.000 0 0
1 127 GLU QG 141 no 5.0 100.0 0.004 0.004 0.000 3 1 no 0.000 0 0
1 128 VAL QG 2 no 100.0 91.7 35.733 38.957 3.224 41 15 no 0.006 0 0
1 129 LYS QB 87 no 100.0 93.9 0.013 0.014 0.001 12 1 no 0.513 0 1
1 132 GLN QB 93 no 100.0 100.0 0.401 0.401 0.000 12 5 no 0.000 0 0
1 132 GLN QG 146 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.085 0 0
1 133 VAL QG 3 yes 100.0 100.0 23.643 23.643 0.000 40 9 no 0.005 0 0
1 134 LYS QB 142 no 85.0 100.0 0.168 0.168 0.000 2 0 no 0.000 0 0
1 139 MET QB 86 yes 80.0 97.4 1.672 1.717 0.045 12 1 no 0.431 0 0
1 139 MET QG 145 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 140 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 143 LEU QB 68 no 100.0 99.5 3.279 3.296 0.017 15 5 no 0.422 0 0
1 143 LEU QD 1 no 100.0 100.0 25.045 25.045 0.000 42 10 no 0.039 0 0
1 144 LEU QB 39 no 90.0 95.7 1.376 1.438 0.062 18 6 no 0.592 0 2
1 144 LEU QD 7 no 90.0 91.0 6.987 7.675 0.688 31 7 yes 1.754 6 13
1 145 ARG QB 117 no 35.0 94.6 0.054 0.058 0.003 8 0 no 0.194 0 0
1 145 ARG QD 144 no 45.0 31.1 0.043 0.137 0.095 1 0 no 0.971 0 3
1 147 VAL QG 13 no 100.0 99.5 15.041 15.115 0.074 25 9 no 0.848 0 2
1 148 GLU QG 22 no 50.0 22.3 0.507 2.277 1.770 21 9 yes 1.322 8 22
1 150 TYR QB 10 yes 85.0 89.6 0.304 0.340 0.035 27 11 no 0.395 0 0
1 151 LEU QB 75 no 100.0 94.0 0.789 0.840 0.050 14 5 no 0.000 0 0
1 151 LEU QD 8 no 60.0 54.5 4.570 8.380 3.810 31 13 yes 3.252 42 66
1 152 LEU QB 106 no 100.0 100.0 3.401 3.401 0.000 10 1 no 0.002 0 0
1 152 LEU QD 24 yes 75.0 68.9 1.651 2.396 0.745 20 4 yes 1.787 7 9
1 154 HIS QB 70 no 100.0 100.0 0.831 0.831 0.000 14 0 no 0.007 0 0
1 155 SER QB 139 no 45.0 58.6 0.000 0.000 0.000 3 0 no 0.034 0 0
1 158 TYR QB 77 yes 95.0 93.2 0.127 0.136 0.009 13 0 no 0.305 0 0
1 159 ASN QB 136 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
stop_
save_
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