NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
372355 |
1d8b   |
4445 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1d8b
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 138
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 5.1
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 5.8
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 8.213
_Stereo_assign_list.Total_e_high_states 161.676
_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 GLU QB 125 no 73.3 67.3 0.033 0.049 0.016 3 1 no 0.299 0 0
1 1 GLU QG 124 no 60.0 69.3 0.259 0.374 0.115 3 1 no 0.732 0 2
1 2 LEU QB 83 no 100.0 99.6 0.398 0.399 0.002 9 5 no 0.125 0 0
1 2 LEU QD 65 no 100.0 100.0 1.749 1.750 0.001 11 5 no 0.063 0 0
1 3 ASN QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 ASN QD 137 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 ASN QB 93 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 5 LEU QB 81 no 100.0 100.0 0.667 0.667 0.000 9 2 no 0.057 0 0
1 5 LEU QD 80 no 100.0 100.0 3.813 3.814 0.000 9 2 no 0.057 0 0
1 6 ARG QB 112 no 60.0 53.6 0.130 0.243 0.113 5 2 yes 1.077 1 1
1 6 ARG QD 127 no 60.0 46.8 0.090 0.191 0.102 3 2 no 0.258 0 0
1 6 ARG QG 111 no 73.3 70.1 0.064 0.092 0.028 5 2 no 0.491 0 0
1 7 MET QB 96 no 100.0 99.7 0.280 0.280 0.001 7 2 no 0.063 0 0
1 7 MET QG 97 no 46.7 98.3 0.006 0.006 0.000 7 3 no 0.039 0 0
1 9 TYR QB 37 no 26.7 100.0 0.004 0.004 0.000 15 0 no 0.000 0 0
1 10 GLU QB 60 no 80.0 69.9 0.383 0.548 0.165 11 4 no 0.998 0 3
1 10 GLU QG 75 no 60.0 45.0 0.109 0.243 0.134 10 5 no 0.684 0 3
1 11 ARG QB 41 no 93.3 96.0 0.672 0.699 0.028 15 9 no 0.636 0 1
1 11 ARG QD 79 no 60.0 72.9 0.171 0.234 0.063 10 8 no 0.992 0 3
1 11 ARG QG 99 no 93.3 84.4 0.182 0.215 0.033 7 4 no 0.636 0 1
1 12 LEU QB 12 no 100.0 98.3 0.667 0.679 0.012 21 11 no 0.171 0 0
1 12 LEU QD 6 no 100.0 99.6 16.582 16.644 0.062 30 13 no 0.439 0 0
1 13 ARG QB 31 no 66.7 70.6 0.182 0.257 0.076 17 8 no 0.779 0 2
1 13 ARG QD 69 no 40.0 18.3 0.015 0.080 0.065 11 6 no 0.779 0 2
1 13 ARG QG 98 no 100.0 100.0 0.035 0.035 0.000 7 4 no 0.459 0 0
1 14 GLU QB 95 yes 93.3 93.1 0.664 0.714 0.050 7 2 no 0.406 0 0
1 14 GLU QG 104 no 33.3 38.4 0.019 0.049 0.030 6 2 no 0.406 0 0
1 15 LEU QB 16 no 100.0 100.0 0.098 0.098 0.000 20 9 no 0.000 0 0
1 15 LEU QD 7 no 100.0 100.0 14.143 14.148 0.004 26 13 no 0.103 0 0
1 16 SER QB 14 no 73.3 38.1 0.288 0.755 0.467 20 6 no 0.946 0 12
1 17 LEU QB 46 no 100.0 100.0 0.506 0.506 0.000 14 5 no 0.000 0 0
1 17 LEU QD 35 no 100.0 98.3 8.706 8.854 0.148 16 7 no 0.914 0 4
1 18 ASN QB 74 no 60.0 49.1 0.020 0.041 0.021 10 4 no 0.699 0 1
1 18 ASN QD 133 no 100.0 100.0 1.941 1.941 0.001 2 0 no 0.058 0 0
1 19 LEU QB 19 no 100.0 99.9 0.468 0.469 0.000 18 4 no 0.069 0 0
1 19 LEU QD 3 no 100.0 98.9 16.985 17.171 0.186 39 17 no 0.822 0 2
1 20 GLY QA 5 yes 100.0 97.3 1.347 1.384 0.037 32 16 no 0.485 0 0
1 21 ASN QB 87 no 13.3 90.4 0.007 0.008 0.001 8 2 no 0.108 0 0
1 22 ARG QB 86 no 13.3 85.6 0.008 0.009 0.001 8 2 no 0.142 0 0
1 22 ARG QD 121 no 40.0 35.6 0.057 0.159 0.102 4 3 no 0.822 0 2
1 23 MET QB 13 no 86.7 94.4 0.359 0.381 0.022 21 12 no 0.485 0 0
1 23 MET QG 73 no 60.0 24.8 0.038 0.154 0.116 10 4 yes 1.159 1 2
1 24 VAL QG 88 no 100.0 100.0 1.553 1.553 0.000 8 3 no 0.019 0 0
1 25 PRO QB 48 no 100.0 100.0 0.120 0.120 0.000 14 10 no 0.000 0 0
1 25 PRO QD 52 no 6.7 100.0 0.001 0.001 0.000 13 11 no 0.000 0 0
1 25 PRO QG 70 no 100.0 100.0 0.047 0.047 0.000 11 9 no 0.000 0 0
1 26 PRO QB 64 no 80.0 100.0 0.220 0.220 0.000 11 5 no 0.000 0 0
1 26 PRO QD 43 no 100.0 0.0 0.000 0.000 0.000 15 10 no 0.000 0 0
1 26 PRO QG 63 no 66.7 0.6 0.000 0.003 0.003 11 5 no 0.096 0 0
1 27 VAL QG 8 no 100.0 100.0 6.207 6.209 0.002 25 11 no 0.077 0 0
1 28 GLY QA 103 yes 100.0 100.0 0.108 0.108 0.000 6 1 no 0.000 0 0
1 29 ASN QB 118 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 30 PHE QB 25 no 100.0 99.8 0.234 0.234 0.000 18 8 no 0.051 0 0
1 31 MET QB 29 no 100.0 99.4 0.039 0.039 0.000 17 7 no 0.041 0 0
1 31 MET QG 24 no 100.0 99.7 1.947 1.952 0.006 18 8 no 0.119 0 0
1 32 PRO QB 84 no 100.0 0.0 0.000 0.000 0.000 9 7 no 0.000 0 0
1 32 PRO QD 23 no 100.0 100.0 1.022 1.022 0.000 18 8 no 0.049 0 0
1 32 PRO QG 55 no 100.0 100.0 0.024 0.024 0.000 12 8 no 0.000 0 0
1 33 ASP QB 85 no 100.0 100.0 0.008 0.008 0.000 8 1 no 0.198 0 0
1 34 SER QB 132 no 6.7 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ILE QG 58 no 86.7 1.6 0.001 0.034 0.033 11 1 no 0.439 0 0
1 36 LEU QB 28 no 100.0 100.0 0.343 0.343 0.000 17 4 no 0.015 0 0
1 36 LEU QD 2 no 100.0 99.9 15.611 15.624 0.013 44 19 no 0.182 0 0
1 37 LYS QB 62 no 100.0 99.2 0.414 0.417 0.003 11 5 no 0.172 0 0
1 37 LYS QD 78 no 86.7 95.9 0.072 0.075 0.003 10 6 no 0.172 0 0
1 37 LYS QE 51 no 13.3 64.2 0.008 0.013 0.004 13 7 no 0.194 0 0
1 37 LYS QG 26 no 60.0 4.2 0.002 0.039 0.037 18 10 no 0.439 0 0
1 38 LYS QB 40 no 100.0 80.8 0.765 0.946 0.181 15 9 no 0.119 0 0
1 38 LYS QD 68 no 93.3 96.6 0.337 0.349 0.012 11 6 no 0.422 0 0
1 38 LYS QE 113 yes 86.7 99.9 0.181 0.181 0.000 5 5 no 0.051 0 0
1 38 LYS QG 9 no 100.0 98.4 0.307 0.312 0.005 24 12 no 0.055 0 0
1 39 MET QB 15 no 100.0 100.0 1.027 1.027 0.000 20 8 no 0.013 0 0
1 39 MET QG 11 no 100.0 97.5 0.697 0.715 0.018 23 12 no 0.228 0 0
1 42 ILE QG 49 no 100.0 100.0 0.245 0.245 0.000 13 2 no 0.034 0 0
1 43 LEU QB 34 no 100.0 91.8 1.712 1.866 0.153 16 6 no 0.736 0 4
1 43 LEU QD 18 no 100.0 96.5 4.994 5.176 0.182 19 10 yes 1.087 1 3
1 44 PRO QB 21 no 60.0 100.0 0.022 0.022 0.000 18 6 no 0.000 0 0
1 44 PRO QD 77 no 100.0 100.0 0.229 0.229 0.000 10 6 no 0.000 0 0
1 44 PRO QG 30 no 20.0 57.0 0.005 0.009 0.004 17 8 no 0.220 0 0
1 45 MET QB 53 no 80.0 100.0 0.272 0.272 0.000 12 4 no 0.031 0 0
1 45 MET QG 59 no 80.0 20.1 0.001 0.007 0.005 11 4 no 0.306 0 0
1 46 ASN QB 115 no 73.3 88.2 0.013 0.014 0.002 4 0 no 0.081 0 0
1 46 ASN QD 136 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 47 ASP QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 SER QB 102 no 100.0 0.0 0.000 0.002 0.002 6 1 no 0.094 0 0
1 50 PHE QB 44 no 100.0 99.7 0.715 0.717 0.002 14 0 no 0.117 0 0
1 53 LEU QB 39 no 100.0 99.8 0.842 0.843 0.002 15 7 no 0.084 0 0
1 53 LEU QD 1 no 100.0 99.8 14.427 14.453 0.026 45 21 no 0.214 0 0
1 54 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 56 VAL QG 4 no 100.0 99.1 9.727 9.818 0.091 33 10 no 0.467 0 0
1 57 GLU QB 32 no 73.3 39.4 0.019 0.048 0.029 16 4 no 0.270 0 0
1 57 GLU QG 89 no 73.3 80.8 1.158 1.434 0.275 8 4 no 0.762 0 4
1 58 ASP QB 101 no 13.3 90.5 0.001 0.001 0.000 6 0 no 0.026 0 0
1 59 LYS QB 67 no 53.3 55.3 0.046 0.083 0.037 11 6 no 0.943 0 2
1 59 LYS QD 72 no 73.3 15.1 0.035 0.234 0.199 10 4 yes 1.057 1 5
1 59 LYS QE 92 no 60.0 57.5 0.066 0.114 0.049 8 5 no 0.943 0 3
1 59 LYS QG 17 yes 86.7 89.3 0.970 1.086 0.116 20 11 no 0.762 0 4
1 60 TYR QB 27 no 73.3 87.9 0.059 0.067 0.008 17 4 no 0.467 0 0
1 61 ARG QB 76 no 73.3 59.3 0.071 0.120 0.049 10 6 no 0.394 0 0
1 61 ARG QD 61 no 66.7 26.2 0.119 0.456 0.337 11 5 no 0.902 0 8
1 61 ARG QG 47 no 40.0 20.4 0.015 0.075 0.060 14 6 no 0.478 0 0
1 62 ARG QB 94 no 60.0 26.0 0.007 0.027 0.020 7 2 no 0.221 0 0
1 62 ARG QD 54 no 53.3 3.4 0.028 0.826 0.798 12 5 yes 1.429 6 11
1 62 ARG QG 66 no 53.3 45.1 0.103 0.227 0.125 11 6 no 0.746 0 6
1 63 ARG QB 33 no 86.7 72.4 0.138 0.190 0.052 16 5 no 0.555 0 2
1 63 ARG QD 22 no 66.7 65.7 1.156 1.760 0.603 18 7 yes 1.632 4 5
1 63 ARG QG 38 no 26.7 42.3 0.010 0.025 0.014 15 5 no 0.438 0 0
1 64 PHE QB 56 no 100.0 100.0 0.036 0.036 0.000 11 0 no 0.000 0 0
1 65 LYS QB 106 no 40.0 96.6 0.005 0.005 0.000 6 3 no 0.047 0 0
1 65 LYS QD 45 no 60.0 29.7 0.047 0.159 0.112 14 5 no 0.838 0 4
1 65 LYS QE 91 no 20.0 71.4 0.037 0.052 0.015 8 5 no 0.351 0 0
1 65 LYS QG 42 no 73.3 66.7 1.205 1.806 0.601 15 10 no 0.913 0 2
1 66 TYR QB 20 no 100.0 97.5 0.074 0.075 0.002 18 5 no 0.371 0 0
1 67 PHE QB 57 no 100.0 0.8 0.000 0.001 0.001 11 1 no 0.170 0 0
1 68 LYS QB 114 no 26.7 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 68 LYS QD 117 no 20.0 91.8 0.031 0.034 0.003 4 1 no 0.167 0 0
1 68 LYS QE 120 no 46.7 78.2 0.185 0.237 0.052 4 2 no 0.875 0 1
1 68 LYS QG 109 no 80.0 31.6 0.003 0.010 0.007 5 1 no 0.197 0 0
1 71 ILE QG 50 no 53.3 99.8 0.002 0.002 0.000 13 4 no 0.007 0 0
1 73 ASP QB 100 no 73.3 95.1 0.513 0.540 0.027 6 0 yes 1.286 4 9
1 74 LEU QB 36 no 100.0 99.9 0.640 0.640 0.000 16 8 no 0.022 0 0
1 74 LEU QD 10 no 100.0 99.9 6.543 6.548 0.005 23 10 no 0.097 0 0
1 75 SER QB 71 no 53.3 10.6 0.051 0.482 0.431 10 4 no 0.736 0 7
1 76 LYS QB 90 no 86.7 80.6 1.380 1.712 0.332 8 5 no 0.935 0 8
1 76 LYS QD 105 no 53.3 59.4 0.341 0.574 0.233 6 3 no 0.935 0 6
1 76 LYS QE 138 no 26.7 18.8 0.000 0.000 0.000 1 1 no 0.018 0 0
1 76 LYS QG 119 no 40.0 10.7 0.002 0.019 0.017 4 2 no 0.430 0 0
1 77 LYS QB 108 no 33.3 36.7 0.070 0.190 0.120 5 1 yes 1.098 1 3
1 77 LYS QD 116 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 77 LYS QE 122 no 60.0 52.4 0.247 0.472 0.225 4 4 no 0.471 0 0
1 77 LYS QG 82 no 100.0 95.0 0.762 0.803 0.040 9 3 no 0.471 0 0
1 78 ARG QB 107 no 20.0 46.2 0.130 0.282 0.152 5 1 no 0.905 0 1
1 78 ARG QD 126 no 73.3 70.4 0.133 0.189 0.056 3 2 no 0.905 0 1
1 78 ARG QG 123 no 100.0 99.7 0.053 0.053 0.000 3 1 no 0.575 0 2
1 79 SER QB 130 yes 100.0 98.1 0.112 0.114 0.002 2 0 no 0.152 0 0
1 80 SER QB 129 yes 100.0 99.9 0.213 0.213 0.000 2 0 no 0.040 0 0
1 81 GLU QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 GLU QG 135 no 20.0 19.3 0.004 0.022 0.018 1 0 no 0.505 0 1
stop_
save_
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