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 |
|
|
447862 |
2ks0   |
16656 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ks0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 156
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 5.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 19.546
_Stereo_assign_list.Total_e_high_states 559.623
_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 2 ASP QB 120 no 85.0 85.2 0.277 0.325 0.048 6 0 no 0.439 0 0
1 3 ASN QB 14 no 100.0 99.4 0.376 0.378 0.002 25 6 no 0.154 0 0
1 3 ASN QD 82 no 100.0 0.0 0.000 0.015 0.015 9 1 no 0.242 0 0
1 4 ARG QB 48 no 100.0 100.0 4.491 4.493 0.002 14 4 no 0.124 0 0
1 4 ARG QD 22 no 100.0 99.8 1.257 1.259 0.002 22 9 no 0.090 0 0
1 4 ARG QG 72 no 100.0 100.0 0.894 0.894 0.000 10 1 no 0.012 0 0
1 5 GLN QB 126 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.015 0 0
1 5 GLN QE 24 no 100.0 99.9 1.258 1.259 0.001 22 12 no 0.048 0 0
1 6 PHE QB 119 no 100.0 100.0 1.099 1.099 0.000 6 0 no 0.046 0 0
1 7 LEU QB 108 no 100.0 89.1 0.082 0.092 0.010 7 6 no 0.446 0 0
1 7 LEU QD 78 no 95.0 100.0 5.090 5.091 0.001 10 4 no 0.080 0 0
1 9 LEU QB 94 no 30.0 98.6 0.009 0.009 0.000 8 6 no 0.030 0 0
1 9 LEU QD 2 no 100.0 100.0 44.418 44.431 0.013 48 20 no 0.364 0 0
1 12 VAL QG 34 no 100.0 100.0 3.838 3.839 0.001 17 3 no 0.079 0 0
1 13 SER QB 118 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 LYS QB 106 no 100.0 98.7 0.164 0.166 0.002 7 2 no 0.138 0 0
1 14 LYS QG 92 no 75.0 100.0 0.881 0.881 0.000 8 2 no 0.000 0 0
1 15 VAL QG 50 no 100.0 100.0 5.416 5.416 0.000 13 1 no 0.000 0 0
1 16 GLN QB 142 no 5.0 100.0 0.001 0.001 0.000 4 2 no 0.000 0 0
1 16 GLN QE 144 no 30.0 98.9 0.004 0.004 0.000 4 4 no 0.017 0 0
1 16 GLN QG 68 no 80.0 100.0 0.696 0.696 0.000 11 2 no 0.020 0 0
1 17 SER QB 52 no 100.0 99.9 1.441 1.442 0.001 13 5 no 0.103 0 0
1 20 PRO QB 105 no 100.0 99.9 1.439 1.440 0.001 7 2 no 0.105 0 0
1 20 PRO QD 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 PRO QG 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LYS QB 98 no 45.0 93.9 0.012 0.013 0.001 7 1 no 0.117 0 0
1 21 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0
1 22 GLU QB 135 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.213 0 0
1 22 GLU QG 151 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.141 0 0
1 23 ILE QG 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 LEU QB 38 no 100.0 99.9 1.692 1.693 0.001 17 9 no 0.080 0 0
1 24 LEU QD 26 no 100.0 100.0 14.766 14.767 0.001 20 8 no 0.110 0 0
1 25 LEU QB 54 no 100.0 100.0 1.931 1.931 0.000 13 7 no 0.079 0 0
1 25 LEU QD 30 no 100.0 100.0 3.449 3.450 0.001 19 6 no 0.112 0 0
1 26 GLU QB 42 no 100.0 99.4 0.666 0.670 0.004 15 2 no 0.236 0 0
1 28 ILE QG 44 no 65.0 98.8 0.213 0.216 0.003 15 6 no 0.118 0 0
1 29 GLN QB 156 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 29 GLN QE 84 no 80.0 99.9 0.641 0.642 0.000 9 2 no 0.060 0 0
1 29 GLN QG 56 no 100.0 98.2 0.634 0.645 0.012 12 0 no 0.242 0 0
1 30 GLY QA 122 no 70.0 64.5 0.029 0.044 0.016 6 2 no 0.307 0 0
1 31 VAL QG 8 no 100.0 100.0 17.001 17.003 0.002 31 11 no 0.110 0 0
1 32 LEU QB 32 no 100.0 85.5 5.234 6.119 0.885 18 7 yes 3.215 1 1
1 32 LEU QD 12 no 100.0 98.6 18.176 18.426 0.250 29 14 yes 1.921 2 2
1 34 ILE QG 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 LYS QB 46 no 100.0 100.0 0.839 0.839 0.000 14 2 no 0.009 0 0
1 35 LYS QG 61 no 100.0 100.0 0.027 0.027 0.000 11 1 no 0.000 0 0
1 36 GLY QA 70 no 100.0 100.0 0.092 0.092 0.000 11 5 no 0.011 0 0
1 37 GLU QB 104 no 85.0 99.2 1.893 1.908 0.015 7 2 no 0.344 0 0
1 38 LYS QB 141 no 100.0 100.0 0.001 0.001 0.000 4 2 no 0.125 0 0
1 38 LYS QD 117 no 40.0 74.6 0.018 0.024 0.006 6 0 no 0.194 0 0
1 39 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 39 LEU QD 4 no 100.0 100.0 20.041 20.042 0.001 40 9 no 0.080 0 0
1 40 GLY QA 155 no 45.0 94.5 0.013 0.014 0.001 2 2 no 0.105 0 0
1 46 LEU QB 125 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.017 0 0
1 46 LEU QD 58 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.243 0 0
1 47 LYS QG 90 no 15.0 71.7 0.003 0.004 0.001 8 0 no 0.080 0 0
1 50 GLN QB 140 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 50 GLN QE 67 no 95.0 99.2 0.269 0.271 0.002 11 2 no 0.119 0 0
1 50 GLN QG 89 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.118 0 0
1 51 VAL QG 116 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 GLU QG 80 no 65.0 97.0 0.087 0.090 0.003 9 0 no 0.205 0 0
1 53 VAL QG 96 no 100.0 100.0 6.999 6.999 0.001 7 0 no 0.093 0 0
1 54 GLU QB 115 no 80.0 94.5 0.189 0.200 0.011 6 0 no 0.290 0 0
1 54 GLU QG 88 no 60.0 66.1 0.010 0.015 0.005 8 0 no 0.190 0 0
1 55 GLY QA 36 no 100.0 99.9 2.930 2.933 0.003 17 8 no 0.128 0 0
1 56 LEU QB 18 no 100.0 99.5 3.579 3.598 0.018 23 11 no 0.344 0 0
1 56 LEU QD 76 no 65.0 78.8 0.009 0.011 0.002 10 4 no 0.219 0 0
1 57 ILE QG 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ASP QB 103 no 100.0 100.0 0.275 0.275 0.000 7 2 no 0.000 0 0
1 60 LEU QB 10 no 85.0 95.7 0.507 0.530 0.023 30 20 no 0.215 0 0
1 60 LEU QD 28 no 80.0 100.0 1.391 1.391 0.000 20 13 no 0.000 0 0
1 61 VAL QG 20 no 100.0 99.9 11.207 11.213 0.006 22 6 no 0.178 0 0
1 62 TYR QB 6 no 100.0 99.9 5.412 5.415 0.003 36 17 no 0.125 0 0
1 62 TYR QD 16 no 95.0 94.6 39.240 41.498 2.257 25 11 yes 2.855 7 12
1 62 TYR QE 128 no 95.0 95.1 24.643 25.924 1.281 5 1 yes 3.544 4 5
1 63 PRO QB 133 no 75.0 92.0 0.401 0.436 0.035 4 0 no 0.324 0 0
1 64 LEU QB 66 no 65.0 96.6 1.011 1.046 0.035 11 2 no 0.393 0 0
1 64 LEU QD 40 no 100.0 99.8 16.588 16.621 0.033 16 6 no 0.417 0 0
2 2 ASP QB 114 no 95.0 93.6 0.273 0.291 0.019 6 0 no 0.368 0 0
2 3 ASN QB 13 no 95.0 99.6 0.380 0.382 0.002 25 6 no 0.146 0 0
2 3 ASN QD 81 no 100.0 0.0 0.000 0.010 0.010 9 1 no 0.120 0 0
2 4 ARG QB 47 no 100.0 99.9 4.801 4.804 0.003 14 4 no 0.111 0 0
2 4 ARG QD 21 no 100.0 99.9 2.096 2.098 0.002 22 9 no 0.077 0 0
2 4 ARG QG 71 no 100.0 100.0 0.877 0.877 0.000 10 1 no 0.000 0 0
2 5 GLN QB 124 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.014 0 0
2 5 GLN QE 23 no 95.0 100.0 0.974 0.975 0.000 22 12 no 0.035 0 0
2 6 PHE QB 113 no 100.0 100.0 0.966 0.966 0.000 6 0 no 0.000 0 0
2 7 LEU QB 107 no 95.0 96.6 0.188 0.195 0.007 7 6 no 0.364 0 0
2 7 LEU QD 75 no 100.0 100.0 4.765 4.765 0.001 10 4 no 0.044 0 0
2 9 LEU QB 93 no 15.0 98.6 0.038 0.039 0.001 8 6 no 0.048 0 0
2 9 LEU QD 1 no 100.0 99.9 48.562 48.594 0.032 48 20 no 0.446 0 0
2 12 VAL QG 33 no 100.0 100.0 3.912 3.914 0.001 17 3 no 0.120 0 0
2 13 SER QB 112 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 14 LYS QB 102 no 85.0 99.5 0.132 0.133 0.001 7 2 no 0.086 0 0
2 14 LYS QG 91 no 70.0 99.8 0.807 0.808 0.001 8 2 no 0.107 0 0
2 15 VAL QG 49 no 100.0 100.0 5.283 5.283 0.000 13 1 no 0.005 0 0
2 16 GLN QB 139 no 10.0 99.3 0.003 0.003 0.000 4 2 no 0.015 0 0
2 16 GLN QE 143 no 10.0 15.8 0.000 0.001 0.001 4 4 no 0.075 0 0
2 16 GLN QG 65 no 85.0 100.0 0.732 0.732 0.000 11 2 no 0.028 0 0
2 17 SER QB 51 no 100.0 100.0 1.852 1.852 0.000 13 5 no 0.065 0 0
2 20 PRO QB 101 no 100.0 99.9 1.096 1.097 0.001 7 2 no 0.106 0 0
2 20 PRO QD 132 no 10.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 20 PRO QG 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 21 LYS QB 97 no 25.0 82.8 0.049 0.060 0.010 7 1 no 0.446 0 0
2 21 LYS QG 60 no 95.0 67.6 0.000 0.000 0.000 11 1 no 0.046 0 0
2 22 GLU QB 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 22 GLU QG 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 23 ILE QG 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 24 LEU QB 37 no 100.0 99.9 1.903 1.906 0.003 17 9 no 0.185 0 0
2 24 LEU QD 25 no 100.0 100.0 15.736 15.737 0.001 20 8 no 0.086 0 0
2 25 LEU QB 53 no 100.0 100.0 1.623 1.624 0.001 13 7 no 0.079 0 0
2 25 LEU QD 29 no 100.0 100.0 3.261 3.262 0.001 19 6 no 0.069 0 0
2 26 GLU QB 41 no 100.0 99.9 0.882 0.883 0.001 15 2 no 0.090 0 0
2 28 ILE QG 43 no 50.0 97.8 0.176 0.180 0.004 15 6 no 0.199 0 0
2 29 GLN QB 154 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 29 GLN QE 83 no 85.0 100.0 0.434 0.434 0.000 9 2 no 0.025 0 0
2 29 GLN QG 55 no 95.0 95.3 0.099 0.104 0.005 12 0 no 0.149 0 0
2 30 GLY QA 121 no 80.0 86.2 0.042 0.049 0.007 6 2 no 0.205 0 0
2 31 VAL QG 7 no 100.0 100.0 17.000 17.005 0.005 31 11 no 0.142 0 0
2 32 LEU QB 31 no 100.0 72.6 7.546 10.390 2.843 18 7 yes 3.424 3 3
2 32 LEU QD 11 no 100.0 95.9 17.673 18.435 0.763 29 14 yes 2.044 5 6
2 34 ILE QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 35 LYS QB 45 no 100.0 100.0 0.699 0.699 0.000 14 2 no 0.037 0 0
2 35 LYS QG 59 no 95.0 100.0 0.021 0.021 0.000 11 1 no 0.000 0 0
2 36 GLY QA 69 no 80.0 100.0 0.095 0.095 0.000 11 5 no 0.000 0 0
2 37 GLU QB 100 no 80.0 98.3 1.276 1.298 0.022 7 2 no 0.404 0 0
2 38 LYS QB 138 no 100.0 100.0 0.000 0.000 0.000 4 2 no 0.014 0 0
2 38 LYS QD 111 no 50.0 79.7 0.017 0.021 0.004 6 0 no 0.197 0 0
2 39 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
2 39 LEU QD 3 no 100.0 100.0 20.620 20.621 0.000 40 9 no 0.064 0 0
2 40 GLY QA 153 no 55.0 95.1 0.018 0.019 0.001 2 2 no 0.106 0 0
2 46 LEU QB 123 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.025 0 0
2 46 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.072 0 0
2 47 LYS QG 87 no 20.0 83.2 0.004 0.005 0.001 8 0 no 0.121 0 0
2 50 GLN QB 137 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 50 GLN QE 64 no 100.0 99.8 0.239 0.240 0.000 11 2 no 0.074 0 0
2 50 GLN QG 86 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.124 0 0
2 51 VAL QG 110 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 52 GLU QG 79 no 70.0 97.1 0.096 0.098 0.003 9 0 no 0.133 0 0
2 53 VAL QG 95 no 100.0 100.0 7.346 7.347 0.001 7 0 no 0.093 0 0
2 54 GLU QB 109 no 50.0 89.2 0.142 0.159 0.017 6 0 no 0.487 0 0
2 54 GLU QG 85 no 45.0 90.0 0.016 0.018 0.002 8 0 no 0.166 0 0
2 55 GLY QA 35 no 100.0 100.0 3.271 3.273 0.001 17 8 no 0.084 0 0
2 56 LEU QB 17 no 100.0 99.1 2.963 2.988 0.025 23 11 no 0.404 0 0
2 56 LEU QD 73 no 85.0 100.0 0.051 0.051 0.000 10 4 no 0.000 0 0
2 57 ILE QG 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 58 ASP QB 99 no 100.0 100.0 0.261 0.261 0.000 7 2 no 0.000 0 0
2 60 LEU QB 9 no 80.0 97.2 0.460 0.473 0.013 30 20 no 0.196 0 0
2 60 LEU QD 27 no 75.0 100.0 1.147 1.147 0.000 20 13 no 0.000 0 0
2 61 VAL QG 19 no 100.0 99.9 10.903 10.915 0.012 22 6 no 0.184 0 0
2 62 TYR QB 5 no 100.0 99.9 5.133 5.137 0.005 36 17 no 0.098 0 0
2 62 TYR QD 15 no 85.0 81.8 29.424 35.954 6.530 25 11 yes 2.876 23 36
2 62 TYR QE 127 no 85.0 81.2 17.738 21.855 4.117 5 1 yes 3.343 13 15
2 63 PRO QB 129 no 60.0 92.5 0.160 0.173 0.013 4 0 no 0.301 0 0
2 64 LEU QB 63 no 75.0 99.2 1.503 1.515 0.012 11 2 no 0.234 0 0
2 64 LEU QD 39 no 100.0 99.9 17.064 17.082 0.018 16 6 no 0.375 0 0
stop_
save_
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