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 |
|
|
626404 |
6ckq   |
30421 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6ckq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 112
_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 1.698
_Stereo_assign_list.Total_e_high_states 212.787
_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 8 SER QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLN QE 64 no 0.0 0.0 0.000 0.015 0.015 4 0 no 0.250 0 0
1 19 GLN QG 39 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.209 0 0
1 20 GLY QA 67 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.116 0 0
1 22 TYR QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 TYR QD 30 no 100.0 99.9 5.065 5.070 0.005 7 0 no 0.230 0 0
1 22 TYR QE 69 no 65.0 97.7 1.657 1.697 0.039 3 2 no 0.222 0 0
1 23 GLN QB 8 no 100.0 96.7 1.462 1.512 0.050 12 4 no 0.253 0 0
1 23 GLN QE 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLN QG 23 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.105 0 0
1 24 TRP QB 62 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.187 0 0
1 25 LEU QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LEU QD 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 LEU QD 13 no 100.0 0.0 0.000 0.044 0.044 10 2 no 0.262 0 0
1 28 ASN QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 GLU QB 38 no 100.0 0.0 0.000 0.048 0.048 6 0 no 0.212 0 0
1 33 GLU QG 22 no 100.0 0.0 0.000 0.021 0.021 8 0 no 0.288 0 0
1 34 ILE QG 18 no 100.0 98.0 1.147 1.171 0.023 9 0 no 0.243 0 0
1 35 ASP QB 59 no 100.0 98.7 0.847 0.858 0.011 4 0 no 0.244 0 0
1 37 GLN QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLN QG 29 no 100.0 0.0 0.000 0.011 0.011 8 4 no 0.211 0 0
1 38 LEU QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LEU QD 58 no 0.0 0.0 0.000 0.045 0.045 4 0 no 0.309 0 0
1 39 ARG QD 37 no 100.0 0.0 0.000 0.023 0.023 6 0 no 0.263 0 0
1 39 ARG QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 TYR QB 36 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.283 0 0
1 44 TYR QD 35 no 100.0 98.6 6.175 6.264 0.089 6 0 no 0.273 0 0
1 45 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LYS QD 57 no 0.0 0.0 0.000 0.022 0.022 4 0 no 0.248 0 0
1 46 LYS QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ASP QB 101 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.234 0 0
1 53 ASP QB 56 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.076 0 0
1 57 HIS QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 GLY QA 111 no 100.0 98.1 1.362 1.389 0.027 2 2 no 0.286 0 0
1 59 VAL QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 ARG QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ARG QG 53 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.243 0 0
1 62 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 HIS QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LEU QD 9 no 100.0 99.0 6.090 6.149 0.059 12 5 no 0.254 0 0
1 68 GLU QG 52 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.155 0 0
1 72 PRO QD 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 PRO QG 68 no 100.0 98.8 1.982 2.005 0.024 3 0 no 0.256 0 0
1 73 SER QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LEU QB 34 no 100.0 98.4 0.489 0.497 0.008 6 0 no 0.173 0 0
1 77 PRO QB 51 no 100.0 98.1 0.955 0.974 0.019 4 0 no 0.245 0 0
1 78 ILE QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 80 GLN QE 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 80 GLN QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LEU QD 91 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.121 0 0
1 82 SER QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 VAL QG 7 no 0.0 0.0 0.000 0.049 0.049 12 4 no 0.241 0 0
1 86 ARG QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 ARG QD 88 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.235 0 0
1 88 VAL QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 LEU QD 2 no 100.0 0.0 0.000 0.016 0.016 18 12 no 0.282 0 0
1 94 TYR QB 12 no 100.0 98.7 0.819 0.830 0.011 10 2 no 0.254 0 0
1 94 TYR QD 24 no 100.0 99.7 13.048 13.088 0.040 8 1 no 0.288 0 0
1 94 TYR QE 20 no 100.0 99.7 17.676 17.732 0.055 9 4 no 0.286 0 0
1 95 GLU QG 49 no 100.0 0.0 0.000 0.034 0.034 4 0 no 0.289 0 0
1 96 LEU QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 HIS QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 GLN QB 25 no 100.0 98.9 3.303 3.342 0.038 8 2 no 0.274 0 0
1 99 GLN QE 32 no 100.0 92.4 0.944 1.022 0.078 7 2 no 0.288 0 0
1 99 GLN QG 48 no 100.0 0.0 0.000 0.031 0.031 4 0 no 0.259 0 0
1 100 ILE QG 33 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.212 0 0
1 101 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 103 PRO QB 41 no 100.0 100.0 0.378 0.378 0.000 6 2 no 0.000 0 0
1 103 PRO QG 65 no 100.0 98.2 2.082 2.120 0.038 4 2 no 0.230 0 0
1 104 TYR QD 4 no 100.0 99.7 19.317 19.371 0.054 13 2 no 0.253 0 0
1 104 TYR QE 16 no 100.0 99.8 17.284 17.314 0.030 10 4 no 0.245 0 0
1 105 ARG QB 27 no 100.0 100.0 0.687 0.687 0.000 8 3 no 0.000 0 0
1 105 ARG QD 15 no 100.0 0.0 0.000 0.027 0.027 10 4 no 0.277 0 0
1 106 VAL QG 1 no 100.0 98.7 8.750 8.868 0.118 20 5 no 0.289 0 0
1 109 ASN QB 14 no 100.0 0.0 0.000 0.009 0.009 10 4 no 0.117 0 0
1 109 ASN QD 66 no 100.0 0.0 0.000 0.009 0.009 4 4 no 0.117 0 0
1 112 VAL QG 5 no 100.0 0.0 0.000 0.023 0.023 12 2 no 0.281 0 0
1 113 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 PHE QB 28 no 100.0 0.0 0.000 0.026 0.026 8 4 no 0.230 0 0
1 118 PHE QD 17 no 100.0 99.7 16.911 16.969 0.058 9 0 no 0.282 0 0
1 118 PHE QE 47 no 100.0 100.0 13.756 13.760 0.004 4 0 no 0.150 0 0
1 121 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 TYR QB 26 no 100.0 99.7 0.703 0.705 0.002 8 3 no 0.193 0 0
1 124 TYR QD 6 no 100.0 99.6 21.506 21.583 0.076 12 3 no 0.285 0 0
1 124 TYR QE 40 no 100.0 99.8 12.016 12.041 0.025 6 2 no 0.250 0 0
1 126 TYR QD 19 no 100.0 99.8 23.330 23.366 0.035 9 2 no 0.203 0 0
1 126 TYR QE 112 no 45.0 99.6 0.269 0.270 0.001 1 0 no 0.115 0 0
1 127 VAL QG 3 no 0.0 0.0 0.000 0.005 0.005 16 2 no 0.177 0 0
1 128 ASN QB 46 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.137 0 0
1 128 ASN QD 45 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.208 0 0
1 131 LEU QD 21 no 100.0 99.3 8.978 9.041 0.062 8 0 no 0.287 0 0
1 132 ASP QB 44 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.184 0 0
1 133 LYS QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 VAL QG 11 no 100.0 0.0 0.000 0.023 0.023 10 2 no 0.275 0 0
1 137 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 137 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 138 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 140 PRO QD 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 142 GLU QB 10 no 100.0 93.2 0.560 0.601 0.041 11 4 no 0.245 0 0
1 142 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 144 GLN QB 72 no 100.0 99.6 0.965 0.968 0.004 2 0 no 0.197 0 0
1 144 GLN QE 31 no 100.0 96.8 0.574 0.593 0.019 7 2 no 0.289 0 0
1 146 ARG QB 42 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.209 0 0
1 146 ARG QD 71 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.097 0 0
1 147 ARG QG 70 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.161 0 0
stop_
save_
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