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 |
|
|
612010 |
5t82   |
30171 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5t82
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 139
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 1.869
_Stereo_assign_list.Total_e_high_states 114.976
_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 ASP QB 127 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 2 LYS QB 37 no 100.0 97.8 1.188 1.215 0.027 20 10 no 0.218 0 0
1 2 LYS QD 117 no 86.7 95.2 0.482 0.507 0.024 8 4 no 0.218 0 0
1 2 LYS QE 129 no 100.0 99.6 0.645 0.648 0.003 6 4 no 0.078 0 0
1 2 LYS QG 99 no 56.7 97.7 0.036 0.037 0.001 10 5 no 0.092 0 0
1 3 TRP QB 34 no 20.0 27.5 0.002 0.009 0.006 21 4 no 0.292 0 0
1 5 VAL QG 114 no 100.0 99.8 2.673 2.677 0.004 8 0 no 0.168 0 0
1 6 GLN QB 103 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 6 GLN QE 120 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 6 GLN QG 116 no 46.7 99.5 0.299 0.300 0.002 8 4 no 0.208 0 0
1 7 PRO QB 139 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 ILE QG 126 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 VAL QG 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 LEU QD 138 no 16.7 99.4 0.012 0.012 0.000 2 0 no 0.045 0 0
1 11 PRO QB 104 no 60.0 99.9 0.150 0.150 0.000 10 8 no 0.040 0 0
1 11 PRO QD 118 no 90.0 100.0 0.592 0.592 0.000 8 5 no 0.035 0 0
1 11 PRO QG 123 no 13.3 100.0 0.095 0.095 0.000 7 2 no 0.005 0 0
1 12 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 12 GLU QG 106 no 46.7 97.2 0.030 0.031 0.001 9 3 no 0.068 0 0
1 13 LYS QB 19 no 100.0 100.0 1.114 1.114 0.000 26 15 no 0.023 0 0
1 13 LYS QD 46 no 33.3 99.9 0.038 0.038 0.000 18 10 no 0.021 0 0
1 13 LYS QE 28 no 73.3 98.2 0.072 0.074 0.001 23 12 no 0.095 0 0
1 13 LYS QG 18 no 6.7 100.0 0.047 0.047 0.000 27 17 no 0.018 0 0
1 14 ASP QB 91 no 53.3 99.9 0.025 0.026 0.000 11 4 no 0.022 0 0
1 15 SER QB 22 no 100.0 99.9 1.513 1.515 0.001 25 14 no 0.071 0 0
1 16 TRP QB 42 no 100.0 100.0 4.103 4.103 0.000 18 3 no 0.026 0 0
1 18 VAL QG 8 no 93.3 89.0 1.140 1.280 0.141 33 7 no 0.454 0 0
1 19 ASN QB 3 no 100.0 88.8 0.378 0.426 0.048 36 14 no 0.315 0 0
1 19 ASN QD 40 no 100.0 96.9 1.030 1.063 0.033 20 13 no 0.245 0 0
1 20 ASP QB 78 no 100.0 99.8 0.648 0.649 0.002 13 3 no 0.095 0 0
1 21 ILE QG 35 no 13.3 71.8 0.023 0.033 0.009 20 3 no 0.181 0 0
1 22 GLN QB 4 no 100.0 93.9 1.728 1.841 0.113 36 19 no 0.315 0 0
1 22 GLN QE 38 no 90.0 76.0 0.002 0.003 0.001 20 11 no 0.205 0 0
1 22 GLN QG 21 no 66.7 45.7 0.007 0.016 0.009 25 13 no 0.158 0 0
1 23 LYS QB 89 no 70.0 98.6 0.086 0.087 0.001 12 8 no 0.106 0 0
1 23 LYS QD 135 no 63.3 91.7 0.140 0.153 0.013 4 2 no 0.339 0 0
1 23 LYS QE 76 no 80.0 95.5 0.198 0.208 0.009 14 10 no 0.277 0 0
1 23 LYS QG 39 no 73.3 99.0 0.885 0.894 0.009 20 12 no 0.277 0 0
1 24 LEU QB 36 no 100.0 100.0 0.029 0.029 0.000 20 4 no 0.278 0 0
1 24 LEU QD 27 no 100.0 100.0 0.979 0.980 0.000 23 7 no 0.040 0 0
1 25 VAL QG 32 no 100.0 98.4 4.290 4.361 0.071 22 9 no 0.363 0 0
1 26 GLY QA 87 no 100.0 99.8 0.050 0.050 0.000 12 6 no 0.400 0 0
1 27 LYS QB 59 no 13.3 77.7 0.035 0.045 0.010 16 9 no 0.256 0 0
1 27 LYS QD 79 no 96.7 99.6 0.598 0.600 0.002 13 7 no 0.215 0 0
1 27 LYS QE 73 no 100.0 99.7 2.524 2.531 0.007 14 6 no 0.255 0 0
1 27 LYS QG 52 no 90.0 99.5 0.405 0.407 0.002 17 10 no 0.156 0 0
1 28 LEU QB 49 no 100.0 100.0 0.002 0.002 0.000 17 4 no 0.215 0 0
1 28 LEU QD 50 no 96.7 89.5 0.460 0.514 0.054 17 6 no 0.351 0 0
1 29 ASN QB 17 no 30.0 12.2 0.010 0.079 0.069 27 13 no 0.400 0 0
1 29 ASN QD 15 no 93.3 68.6 0.062 0.091 0.029 27 12 no 0.213 0 0
1 30 TRP QB 11 no 56.7 100.0 0.311 0.311 0.000 29 6 no 0.016 0 0
1 32 SER QB 105 no 13.3 100.0 0.069 0.069 0.000 9 2 no 0.000 0 0
1 33 GLN QB 45 no 16.7 45.9 0.000 0.001 0.001 18 8 no 0.128 0 0
1 33 GLN QE 29 no 80.0 99.8 0.032 0.032 0.000 23 14 no 0.043 0 0
1 33 GLN QG 20 no 80.0 99.9 0.382 0.382 0.000 25 10 no 0.037 0 0
1 34 ILE QG 30 no 100.0 100.0 0.007 0.007 0.000 22 2 no 0.200 0 0
1 35 TYR QB 31 no 100.0 95.6 0.866 0.907 0.040 22 7 no 0.266 0 0
1 36 PRO QB 57 no 100.0 99.7 1.700 1.706 0.005 16 7 no 0.134 0 0
1 36 PRO QD 24 no 100.0 88.0 0.082 0.093 0.011 24 10 no 0.343 0 0
1 36 PRO QG 65 no 100.0 57.5 0.236 0.411 0.175 15 6 no 0.457 0 0
1 37 GLY QA 134 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 38 ILE QG 26 no 63.3 94.1 0.223 0.237 0.014 23 4 no 0.223 0 0
1 39 LYS QB 61 no 66.7 92.8 0.152 0.163 0.012 16 10 no 0.275 0 0
1 39 LYS QD 88 no 66.7 98.8 0.168 0.170 0.002 12 8 no 0.144 0 0
1 39 LYS QE 98 no 100.0 98.8 1.920 1.943 0.023 10 5 no 0.310 0 0
1 39 LYS QG 75 no 70.0 51.8 0.016 0.030 0.015 14 8 no 0.310 0 0
1 40 VAL QG 12 no 100.0 99.5 8.007 8.044 0.037 29 9 no 0.247 0 0
1 41 ARG QB 43 no 96.7 98.9 0.100 0.101 0.001 18 6 no 0.066 0 0
1 41 ARG QD 94 no 93.3 100.0 0.970 0.970 0.000 11 6 no 0.054 0 0
1 41 ARG QG 72 no 6.7 20.2 0.001 0.004 0.003 14 6 no 0.133 0 0
1 42 GLN QB 69 no 20.0 82.3 0.001 0.001 0.000 15 8 no 0.079 0 0
1 42 GLN QE 60 no 66.7 98.5 0.075 0.076 0.001 16 10 no 0.127 0 0
1 42 GLN QG 74 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 43 LEU QB 64 no 100.0 99.0 1.652 1.669 0.017 15 6 no 0.210 0 0
1 43 LEU QD 6 no 100.0 99.6 2.250 2.259 0.009 34 11 no 0.154 0 0
1 44 SER QB 130 no 100.0 99.0 0.484 0.489 0.005 5 1 no 0.156 0 0
1 45 LYS QB 68 no 100.0 99.4 1.389 1.398 0.009 15 8 no 0.212 0 0
1 45 LYS QD 128 no 20.0 91.3 0.026 0.028 0.002 6 4 no 0.145 0 0
1 45 LYS QE 67 no 93.3 97.5 0.367 0.377 0.009 15 8 no 0.212 0 0
1 45 LYS QG 112 no 70.0 8.4 0.001 0.014 0.013 9 6 no 0.265 0 0
1 46 LEU QB 55 no 90.0 99.9 0.554 0.555 0.001 16 6 no 0.082 0 0
1 46 LEU QD 10 no 86.7 97.7 0.711 0.728 0.016 30 9 no 0.313 0 0
1 47 LEU QB 84 no 90.0 96.2 0.471 0.490 0.019 12 4 no 0.283 0 0
1 47 LEU QD 7 no 86.7 89.6 1.307 1.459 0.152 34 14 no 0.443 0 0
1 48 ARG QB 111 no 86.7 9.2 0.000 0.000 0.000 9 5 no 0.081 0 0
1 48 ARG QD 109 no 100.0 99.9 1.175 1.176 0.001 9 4 no 0.103 0 0
1 48 ARG QG 110 no 3.3 75.5 0.001 0.001 0.000 9 5 no 0.075 0 0
1 49 GLY QA 136 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 51 LYS QB 51 no 96.7 89.7 0.945 1.054 0.108 17 9 no 0.454 0 0
1 51 LYS QD 102 no 90.0 98.5 1.516 1.539 0.023 10 6 no 0.290 0 0
1 51 LYS QE 119 no 100.0 96.5 1.371 1.421 0.050 8 6 no 0.330 0 0
1 51 LYS QG 58 no 83.3 89.6 0.113 0.126 0.013 16 9 no 0.324 0 0
1 53 LEU QB 13 no 100.0 97.9 0.876 0.895 0.019 28 10 no 0.170 0 0
1 53 LEU QD 16 no 100.0 97.6 2.307 2.364 0.057 27 13 no 0.296 0 0
1 55 GLU QB 71 no 90.0 98.9 0.504 0.510 0.006 14 5 no 0.303 0 0
1 55 GLU QG 80 no 60.0 55.7 0.014 0.025 0.011 12 2 no 0.238 0 0
1 56 VAL QG 23 no 86.7 87.2 0.081 0.093 0.012 24 4 no 0.452 0 0
1 57 ILE QG 25 no 96.7 99.6 1.611 1.616 0.006 23 2 no 0.150 0 0
1 59 LEU QB 44 no 100.0 100.0 0.000 0.000 0.000 18 8 no 0.074 0 0
1 59 LEU QD 1 no 100.0 99.8 13.788 13.821 0.033 57 23 no 0.313 0 0
1 61 GLU QB 83 no 20.0 87.0 0.005 0.006 0.001 12 4 no 0.124 0 0
1 61 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.030 0 0
1 62 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 62 GLU QG 70 no 76.7 99.8 0.275 0.275 0.000 14 4 no 0.081 0 0
1 64 GLU QB 56 no 100.0 91.3 0.267 0.292 0.025 16 7 no 0.225 0 0
1 64 GLU QG 33 no 100.0 99.2 0.435 0.439 0.004 22 11 no 0.124 0 0
1 65 LEU QB 48 no 100.0 98.9 0.340 0.343 0.004 17 4 no 0.174 0 0
1 65 LEU QD 47 no 100.0 97.2 0.835 0.859 0.024 17 4 no 0.467 0 0
1 66 GLU QB 95 no 80.0 95.8 0.147 0.153 0.006 10 3 no 0.250 0 0
1 66 GLU QG 81 no 93.3 98.6 0.809 0.821 0.012 12 3 no 0.202 0 0
1 67 LEU QB 82 no 10.0 100.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 67 LEU QD 14 no 86.7 94.3 0.242 0.257 0.015 28 12 no 0.185 0 0
1 69 GLU QB 90 no 100.0 100.0 0.000 0.000 0.000 11 3 no 0.058 0 0
1 69 GLU QG 115 no 76.7 99.8 0.017 0.017 0.000 8 3 no 0.023 0 0
1 70 ASN QB 5 no 100.0 96.4 0.336 0.349 0.013 35 14 no 0.255 0 0
1 70 ASN QD 9 no 100.0 98.3 0.514 0.523 0.009 32 12 no 0.138 0 0
1 71 ARG QB 86 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 71 ARG QD 41 no 20.0 99.9 0.025 0.025 0.000 19 12 no 0.020 0 0
1 71 ARG QG 85 no 33.3 62.4 0.009 0.015 0.006 12 6 no 0.268 0 0
1 72 GLU QB 122 no 100.0 100.0 0.000 0.000 0.000 7 2 no 0.060 0 0
1 72 GLU QG 121 no 100.0 96.0 0.255 0.266 0.011 7 1 no 0.251 0 0
1 73 ILE QG 77 no 100.0 100.0 2.276 2.276 0.000 13 1 no 0.027 0 0
1 74 LEU QB 131 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 74 LEU QD 2 no 100.0 99.6 7.575 7.603 0.028 55 11 no 0.266 0 0
1 75 LYS QB 101 no 70.0 99.3 0.084 0.084 0.001 10 6 no 0.103 0 0
1 75 LYS QD 100 no 56.7 92.2 0.055 0.059 0.005 10 6 no 0.215 0 0
1 75 LYS QE 132 no 3.3 96.8 0.003 0.003 0.000 5 5 no 0.056 0 0
1 75 LYS QG 125 no 16.7 94.0 0.009 0.010 0.001 7 5 no 0.107 0 0
1 76 GLU QB 93 no 100.0 0.0 0.000 0.004 0.004 11 6 no 0.203 0 0
1 76 GLU QG 63 no 93.3 100.0 1.258 1.258 0.000 15 6 no 0.008 0 0
1 77 PRO QB 92 no 30.0 100.0 0.398 0.398 0.000 11 6 no 0.015 0 0
1 77 PRO QD 66 no 93.3 100.0 0.009 0.009 0.000 15 8 no 0.000 0 0
1 77 PRO QG 124 no 100.0 99.2 1.118 1.128 0.009 7 4 no 0.158 0 0
1 78 VAL QG 53 no 100.0 99.8 15.736 15.762 0.026 16 2 no 0.300 0 0
1 79 HIS QB 113 no 43.3 98.6 0.337 0.342 0.005 8 0 no 0.256 0 0
1 80 GLY QA 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 VAL QG 108 no 80.0 99.8 1.210 1.212 0.002 9 4 no 0.144 0 0
1 82 TYR QB 54 no 80.0 97.2 0.754 0.776 0.022 16 4 no 0.452 0 0
1 83 LEU QD 62 no 23.3 95.3 0.111 0.116 0.005 15 2 no 0.201 0 0
stop_
save_
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