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 |
|
|
438854 |
2k5j   |
15839 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k5j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 146
_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 20
_Stereo_assign_list.Total_e_low_states 3.307
_Stereo_assign_list.Total_e_high_states 86.493
_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 4 LEU QD 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 ILE QG 128 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.495 0 0
1 8 ASP QB 127 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.251 0 0
1 9 MET QB 126 no 0.0 0.0 0.000 0.015 0.015 4 0 no 0.279 0 0
1 9 MET QG 62 no 0.0 0.0 0.000 0.004 0.004 8 0 no 0.235 0 0
1 10 GLY QA 70 no 50.0 89.8 0.071 0.079 0.008 7 0 no 0.271 0 0
1 11 ARG QB 125 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.239 0 0
1 11 ARG QD 36 no 100.0 0.0 0.000 0.003 0.003 12 8 no 0.205 0 0
1 11 ARG QG 124 no 0.0 0.0 0.000 0.010 0.010 4 0 no 0.292 0 0
1 12 ILE QG 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 LEU QB 94 no 100.0 0.0 0.000 0.114 0.114 6 0 no 0.331 0 0
1 13 LEU QD 30 no 0.0 0.0 0.000 0.022 0.022 14 8 no 0.390 0 0
1 14 LEU QB 28 no 40.0 38.2 0.038 0.099 0.061 15 2 no 0.617 0 2
1 14 LEU QD 14 no 95.0 99.2 3.521 3.548 0.027 19 4 no 0.415 0 0
1 15 ASP QB 61 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.147 0 0
1 16 LEU QD 16 no 95.0 99.5 1.382 1.389 0.006 17 2 no 0.244 0 0
1 17 SER QB 12 no 100.0 97.6 2.753 2.822 0.069 20 2 no 0.501 0 1
1 18 ASN QB 122 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.166 0 0
1 18 ASN QD 93 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.095 0 0
1 20 VAL QG 8 no 100.0 99.5 1.673 1.681 0.008 21 3 no 0.293 0 0
1 21 ILE QG 92 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.081 0 0
1 22 LYS QD 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LYS QG 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 23 GLN QB 18 no 95.0 76.4 0.344 0.450 0.106 17 11 no 0.637 0 1
1 23 GLN QE 100 no 100.0 0.0 0.000 0.004 0.004 6 4 no 0.292 0 0
1 23 GLN QG 22 no 95.0 65.5 0.344 0.524 0.181 16 9 no 0.637 0 1
1 24 LEU QB 91 no 90.0 87.0 0.487 0.559 0.073 6 0 no 0.522 0 2
1 24 LEU QD 60 no 90.0 92.4 0.199 0.216 0.016 8 0 no 0.493 0 0
1 25 ASP QB 90 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.219 0 0
1 26 ASP QB 89 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.118 0 0
1 27 LEU QD 6 no 60.0 95.3 0.474 0.498 0.023 27 4 no 0.366 0 0
1 28 GLU QB 66 no 100.0 0.0 0.000 0.035 0.035 8 2 no 0.338 0 0
1 28 GLU QG 40 no 100.0 0.0 0.000 0.017 0.017 10 2 no 0.222 0 0
1 29 VAL QG 32 no 95.0 99.8 0.194 0.195 0.000 12 0 no 0.082 0 0
1 30 GLN QE 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLN QG 59 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.176 0 0
1 31 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 31 ARG QG 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.071 0 0
1 32 ASN QB 120 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.205 0 0
1 33 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.085 0 0
1 33 LEU QD 10 no 90.0 98.9 0.958 0.968 0.010 21 10 no 0.316 0 0
1 34 PRO QB 58 no 100.0 92.8 0.361 0.389 0.028 8 0 no 0.214 0 0
1 34 PRO QD 26 no 100.0 0.0 0.000 0.009 0.009 16 12 no 0.316 0 0
1 34 PRO QG 119 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.161 0 0
1 35 ARG QB 118 no 100.0 0.0 0.000 0.037 0.037 4 0 no 0.264 0 0
1 35 ARG QD 117 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.145 0 0
1 37 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.001 0 0
1 38 LEU QB 57 no 100.0 73.6 0.047 0.064 0.017 8 0 no 0.216 0 0
1 38 LEU QD 4 no 100.0 99.9 6.211 6.215 0.004 32 6 no 0.153 0 0
1 39 LEU QB 65 no 100.0 98.6 1.200 1.217 0.017 8 2 no 0.239 0 0
1 39 LEU QD 20 no 100.0 99.9 14.220 14.240 0.020 16 1 no 0.342 0 0
1 40 ARG QB 34 no 100.0 90.4 0.295 0.327 0.031 12 3 no 0.431 0 0
1 40 ARG QD 130 no 0.0 0.0 0.000 0.010 0.010 4 2 no 0.125 0 0
1 40 ARG QG 102 no 100.0 97.1 1.014 1.044 0.030 5 1 no 0.531 0 1
1 41 GLU QG 38 no 100.0 0.0 0.000 0.010 0.010 10 0 no 0.364 0 0
1 43 VAL QG 46 no 100.0 100.0 4.090 4.090 0.000 9 0 no 0.020 0 0
1 44 ASP QB 87 no 100.0 0.0 0.000 0.037 0.037 6 0 no 0.280 0 0
1 45 GLN QB 56 no 100.0 89.7 0.372 0.414 0.042 8 0 no 0.222 0 0
1 45 GLN QG 86 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.133 0 0
1 46 TYR QB 55 no 100.0 0.0 0.000 0.042 0.042 8 0 no 0.266 0 0
1 47 LEU QB 85 no 100.0 99.9 1.488 1.489 0.001 6 0 no 0.046 0 0
1 47 LEU QD 2 no 100.0 99.3 2.143 2.159 0.016 44 14 no 0.236 0 0
1 48 ILE QG 84 no 100.0 0.0 0.000 0.025 0.025 6 0 no 0.360 0 0
1 49 ASN QB 83 no 100.0 0.0 0.000 0.041 0.041 6 0 no 0.369 0 0
1 49 ASN QD 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 GLN QB 42 no 100.0 0.0 0.000 0.034 0.034 10 6 no 0.303 0 0
1 50 GLN QE 99 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.125 0 0
1 50 GLN QG 96 no 100.0 0.0 0.000 0.059 0.059 6 2 no 0.580 0 3
1 52 GLN QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.080 0 0
1 59 PRO QD 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ILE QG 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 GLU QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.066 0 0
1 76 LEU QB 139 no 100.0 0.0 0.000 0.239 0.239 2 0 no 0.540 0 13
2 4 LEU QD 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 7 ILE QG 115 no 0.0 0.0 0.000 0.053 0.053 4 0 no 0.507 0 2
2 8 ASP QB 114 no 0.0 0.0 0.000 0.008 0.008 4 0 no 0.251 0 0
2 9 MET QB 113 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.275 0 0
2 9 MET QG 54 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.188 0 0
2 10 GLY QA 69 no 65.0 89.9 0.125 0.139 0.014 7 0 no 0.267 0 0
2 11 ARG QB 112 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.192 0 0
2 11 ARG QD 35 no 100.0 0.0 0.000 0.011 0.011 12 8 no 0.360 0 0
2 11 ARG QG 111 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.088 0 0
2 12 ILE QG 110 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.220 0 0
2 13 LEU QB 82 no 0.0 0.0 0.000 0.113 0.113 6 0 no 0.329 0 0
2 13 LEU QD 29 no 100.0 0.0 0.000 0.016 0.016 14 8 no 0.360 0 0
2 14 LEU QB 27 no 50.0 46.2 0.036 0.079 0.042 15 2 no 0.641 0 3
2 14 LEU QD 13 no 100.0 98.2 2.056 2.093 0.037 19 4 no 0.403 0 0
2 15 ASP QB 53 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.178 0 0
2 16 LEU QD 15 no 95.0 99.9 0.596 0.597 0.001 17 2 no 0.091 0 0
2 17 SER QB 11 no 100.0 97.7 2.473 2.530 0.057 20 2 no 0.504 0 1
2 18 ASN QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 18 ASN QD 81 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.079 0 0
2 20 VAL QG 7 no 100.0 100.0 0.984 0.984 0.000 21 3 no 0.000 0 0
2 21 ILE QG 80 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.144 0 0
2 22 LYS QD 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 22 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.064 0 0
2 23 GLN QB 17 no 100.0 78.6 0.361 0.459 0.098 17 11 no 0.301 0 0
2 23 GLN QE 98 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 23 GLN QG 21 no 100.0 70.6 0.401 0.568 0.167 16 9 no 0.417 0 0
2 24 LEU QB 79 no 100.0 93.0 0.546 0.587 0.041 6 0 no 0.287 0 0
2 24 LEU QD 52 no 95.0 94.3 0.227 0.240 0.014 8 0 no 0.525 0 1
2 25 ASP QB 78 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.197 0 0
2 26 ASP QB 77 no 5.0 0.0 0.000 0.017 0.017 6 0 no 0.432 0 0
2 27 LEU QD 5 no 80.0 98.2 0.300 0.306 0.005 27 4 no 0.186 0 0
2 28 GLU QB 64 no 100.0 0.0 0.000 0.029 0.029 8 2 no 0.359 0 0
2 28 GLU QG 39 no 95.0 0.0 0.000 0.032 0.032 10 2 no 0.345 0 0
2 29 VAL QG 31 no 100.0 100.0 0.209 0.209 0.000 12 0 no 0.000 0 0
2 30 GLN QE 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 30 GLN QG 51 no 5.0 0.0 0.000 0.012 0.012 8 0 no 0.240 0 0
2 31 ARG QB 67 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.136 0 0
2 31 ARG QG 76 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.078 0 0
2 32 ASN QB 107 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.195 0 0
2 33 LEU QB 43 no 100.0 0.0 0.000 0.004 0.004 10 8 no 0.219 0 0
2 33 LEU QD 9 no 75.0 96.4 0.762 0.790 0.028 21 10 no 0.308 0 0
2 34 PRO QB 50 no 95.0 92.3 0.354 0.383 0.029 8 0 no 0.398 0 0
2 34 PRO QD 24 no 100.0 0.0 0.000 0.023 0.023 16 12 no 0.308 0 0
2 34 PRO QG 106 no 100.0 0.0 0.000 0.038 0.038 4 0 no 0.749 0 1
2 35 ARG QB 105 no 100.0 0.0 0.000 0.038 0.038 4 0 no 0.412 0 0
2 35 ARG QD 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 37 ASP QB 23 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.031 0 0
2 38 LEU QB 49 no 100.0 74.2 0.045 0.061 0.016 8 0 no 0.283 0 0
2 38 LEU QD 3 no 100.0 100.0 7.067 7.069 0.003 32 6 no 0.136 0 0
2 39 LEU QB 63 no 100.0 98.4 1.235 1.255 0.020 8 2 no 0.232 0 0
2 39 LEU QD 19 no 100.0 99.8 12.990 13.018 0.028 16 1 no 0.380 0 0
2 40 ARG QB 33 no 100.0 90.8 0.287 0.316 0.029 12 3 no 0.424 0 0
2 40 ARG QD 129 no 100.0 0.0 0.000 0.008 0.008 4 2 no 0.122 0 0
2 40 ARG QG 101 no 100.0 96.9 1.022 1.055 0.033 5 1 no 0.595 0 1
2 41 GLU QG 37 no 100.0 0.0 0.000 0.022 0.022 10 0 no 0.373 0 0
2 43 VAL QG 45 no 100.0 100.0 3.301 3.301 0.000 9 0 no 0.000 0 0
2 44 ASP QB 75 no 100.0 0.0 0.000 0.030 0.030 6 0 no 0.315 0 0
2 45 GLN QB 48 no 100.0 89.2 0.383 0.429 0.046 8 0 no 0.249 0 0
2 45 GLN QG 74 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.108 0 0
2 46 TYR QB 47 no 100.0 0.0 0.000 0.037 0.037 8 0 no 0.250 0 0
2 47 LEU QB 73 no 100.0 99.9 1.423 1.424 0.001 6 0 no 0.047 0 0
2 47 LEU QD 1 no 100.0 99.5 2.123 2.134 0.011 44 14 no 0.151 0 0
2 48 ILE QG 72 no 100.0 0.0 0.000 0.021 0.021 6 0 no 0.426 0 0
2 49 ASN QB 71 no 100.0 0.0 0.000 0.034 0.034 6 0 no 0.347 0 0
2 49 ASN QD 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 50 GLN QB 41 no 100.0 0.0 0.000 0.026 0.026 10 6 no 0.209 0 0
2 50 GLN QE 97 no 100.0 0.0 0.000 0.009 0.009 6 4 no 0.367 0 0
2 50 GLN QG 95 no 0.0 0.0 0.000 0.035 0.035 6 2 no 0.490 0 0
2 52 GLN QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
2 59 PRO QD 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 61 ILE QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 71 GLU QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
2 76 LEU QB 131 no 0.0 0.0 0.000 0.212 0.212 2 0 no 0.542 0 14
stop_
save_
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