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 |
|
|
645945 |
6tr8   |
28052 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6tr8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 119
_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 0.341
_Stereo_assign_list.Total_e_high_states 238.207
_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 23 ASN QB 14 no 100.0 100.0 1.807 1.808 0.001 19 8 no 0.068 0 0
1 23 ASN QD 9 no 100.0 99.8 0.497 0.498 0.001 21 12 no 0.041 0 0
1 24 PHE QB 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 25 LYS QB 32 no 100.0 99.6 1.244 1.249 0.005 12 2 no 0.141 0 0
1 26 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.025 0 0
1 26 LEU QD 38 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.068 0 0
1 27 ILE QG 15 no 100.0 100.0 2.977 2.977 0.000 18 1 no 0.031 0 0
1 29 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.015 0 0
1 31 GLU QB 13 no 100.0 99.9 2.056 2.059 0.003 19 3 no 0.070 0 0
1 31 GLU QG 101 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 32 TRP QB 41 no 100.0 100.0 2.158 2.158 0.000 11 2 no 0.012 0 0
1 33 ARG QB 34 no 100.0 100.0 3.497 3.497 0.000 12 3 no 0.037 0 0
1 33 ARG QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 GLN QB 82 no 100.0 99.9 3.875 3.877 0.002 7 2 no 0.047 0 0
1 34 GLN QE 55 no 100.0 99.8 1.223 1.225 0.002 10 4 no 0.070 0 0
1 34 GLN QG 18 no 100.0 99.9 0.774 0.775 0.001 17 5 no 0.054 0 0
1 35 ARG QB 36 no 100.0 100.0 3.639 3.640 0.001 12 4 no 0.057 0 0
1 35 ARG QD 6 no 100.0 99.9 4.475 4.478 0.003 26 8 no 0.071 0 0
1 35 ARG QG 78 no 100.0 99.2 0.211 0.213 0.002 7 0 no 0.058 0 0
1 36 LEU QB 54 no 100.0 100.0 2.622 2.622 0.001 10 4 no 0.062 0 0
1 36 LEU QD 5 no 90.0 0.0 0.000 0.003 0.003 28 12 no 0.071 0 0
1 37 SER QB 28 no 100.0 99.8 2.757 2.762 0.005 13 2 no 0.125 0 0
1 39 GLU QB 26 no 100.0 99.9 5.516 5.521 0.005 14 5 no 0.125 0 0
1 39 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 40 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.010 0 0
1 41 TYR QB 22 no 100.0 100.0 7.754 7.754 0.000 15 5 no 0.045 0 0
1 42 ARG QB 90 no 100.0 100.0 2.339 2.339 0.000 6 3 no 0.000 0 0
1 42 ARG QD 88 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 42 ARG QG 33 no 100.0 99.9 9.556 9.568 0.012 12 3 no 0.433 0 0
1 43 VAL QG 4 no 100.0 0.0 0.000 0.007 0.007 28 10 no 0.330 0 0
1 44 LEU QB 40 no 100.0 99.9 2.646 2.647 0.002 11 2 no 0.061 0 0
1 44 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.021 0 0
1 45 ARG QB 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0
1 46 GLU QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 46 GLU QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLY QA 91 no 100.0 0.0 0.000 0.007 0.007 6 6 no 0.330 0 0
1 50 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 50 GLU QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 52 PRO QB 58 no 100.0 99.8 2.853 2.858 0.005 9 0 no 0.093 0 0
1 52 PRO QD 85 no 100.0 100.0 3.488 3.489 0.001 6 0 no 0.030 0 0
1 52 PRO QG 77 no 100.0 95.6 0.439 0.459 0.020 7 0 no 0.113 0 0
1 53 HIS QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 55 GLY QA 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 GLU QB 76 no 100.0 98.8 1.261 1.277 0.015 7 0 no 0.156 0 0
1 56 GLU QG 31 no 100.0 99.9 0.398 0.398 0.000 12 0 no 0.023 0 0
1 64 GLY QA 19 no 100.0 99.9 1.781 1.782 0.001 16 0 no 0.100 0 0
1 65 ILE QG 20 no 100.0 100.0 2.343 2.344 0.001 16 1 no 0.117 0 0
1 66 TYR QB 87 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.103 0 0
1 67 SER QB 52 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.058 0 0
1 68 CYS QB 25 no 100.0 0.0 0.000 0.004 0.004 14 4 no 0.123 0 0
1 71 CYS QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 GLY QA 65 no 100.0 99.9 2.585 2.587 0.001 8 2 no 0.058 0 0
1 74 GLU QB 51 no 100.0 100.0 2.396 2.396 0.000 10 4 no 0.028 0 0
1 74 GLU QG 21 no 100.0 99.4 3.558 3.578 0.020 16 3 no 0.240 0 0
1 75 LEU QB 24 no 100.0 99.8 2.537 2.542 0.006 14 4 no 0.127 0 0
1 75 LEU QD 8 no 95.0 0.0 0.000 0.010 0.010 24 8 no 0.138 0 0
1 76 PHE QB 42 no 100.0 99.9 3.354 3.355 0.002 11 3 no 0.103 0 0
1 77 ARG QB 102 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 80 GLU QB 63 no 100.0 100.0 6.032 6.034 0.002 8 1 no 0.098 0 0
1 80 GLU QG 75 no 100.0 99.9 0.954 0.955 0.001 7 0 no 0.064 0 0
1 81 LYS QB 114 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 90 SER QB 84 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.066 0 0
1 91 PHE QB 79 no 100.0 99.7 0.634 0.636 0.002 7 1 no 0.140 0 0
1 92 PHE QB 98 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.069 0 0
1 93 SER QB 50 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.061 0 0
1 94 PRO QB 30 no 100.0 100.0 5.790 5.790 0.000 13 6 no 0.061 0 0
1 94 PRO QD 49 no 100.0 100.0 1.522 1.522 0.000 10 4 no 0.012 0 0
1 94 PRO QG 71 no 100.0 99.9 1.140 1.141 0.001 8 4 no 0.073 0 0
1 95 LEU QB 27 no 100.0 100.0 6.702 6.705 0.003 14 7 no 0.071 0 0
1 95 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 20 10 no 0.034 0 0
1 97 GLY QA 43 no 100.0 99.9 0.891 0.892 0.001 11 4 no 0.053 0 0
1 98 ASP QB 23 no 100.0 99.7 2.562 2.571 0.009 14 4 no 0.111 0 0
1 99 LYS QB 11 no 100.0 100.0 8.191 8.194 0.003 20 7 no 0.088 0 0
1 99 LYS QD 47 no 100.0 100.0 3.562 3.562 0.000 10 1 no 0.006 0 0
1 99 LYS QE 64 no 100.0 0.0 0.000 0.004 0.004 8 2 no 0.070 0 0
1 99 LYS QG 44 no 100.0 100.0 3.345 3.345 0.000 11 5 no 0.000 0 0
1 100 VAL QG 1 no 100.0 100.0 31.301 31.308 0.007 43 12 no 0.085 0 0
1 101 ILE QG 61 no 100.0 100.0 2.309 2.310 0.001 8 0 no 0.064 0 0
1 102 GLU QB 97 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.048 0 0
1 102 GLU QG 60 no 0.0 0.0 0.000 0.003 0.003 8 0 no 0.096 0 0
1 103 ARG QD 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 110 MET QB 104 no 100.0 99.8 1.008 1.011 0.002 3 0 no 0.108 0 0
1 111 VAL QG 46 no 100.0 0.0 0.000 0.007 0.007 10 0 no 0.206 0 0
1 112 ARG QB 59 no 100.0 99.5 0.344 0.345 0.002 8 0 no 0.106 0 0
1 115 VAL QG 2 no 100.0 100.0 49.994 50.000 0.007 40 5 no 0.104 0 0
1 116 ILE QG 39 no 100.0 100.0 1.061 1.061 0.000 11 0 no 0.056 0 0
1 117 CYS QB 16 no 100.0 98.8 2.228 2.257 0.028 18 2 no 0.176 0 0
1 119 ASN QB 70 no 100.0 0.0 0.000 0.017 0.017 8 4 no 0.188 0 0
1 119 ASN QD 37 no 100.0 0.0 0.000 0.001 0.001 12 6 no 0.061 0 0
1 120 CYS QB 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 121 GLU QB 103 no 100.0 99.9 0.398 0.398 0.000 3 0 no 0.085 0 0
1 121 GLU QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 SER QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 HIS QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 124 LEU QD 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 HIS QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 127 VAL QG 10 no 100.0 0.0 0.000 0.004 0.004 20 2 no 0.109 0 0
1 130 GLY QA 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 TYR QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 ASP QB 74 no 100.0 99.9 0.583 0.584 0.001 7 0 no 0.040 0 0
1 136 PRO QB 93 no 100.0 100.0 2.844 2.844 0.000 5 0 no 0.019 0 0
1 136 PRO QD 45 no 100.0 0.0 0.000 0.009 0.009 10 0 no 0.131 0 0
1 136 PRO QG 81 no 100.0 99.9 4.321 4.325 0.004 7 2 no 0.078 0 0
1 138 ASP QB 57 no 100.0 100.0 0.640 0.640 0.000 9 0 no 0.008 0 0
1 139 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 139 LEU QD 35 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.050 0 0
1 141 TYR QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 143 ILE QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 146 VAL QG 7 no 100.0 0.0 0.000 0.010 0.010 26 14 no 0.151 0 0
1 148 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 148 LEU QD 3 no 100.0 100.0 5.876 5.878 0.002 31 5 no 0.077 0 0
1 150 LEU QB 67 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.044 0 0
1 150 LEU QD 17 no 0.0 0.0 0.000 0.017 0.017 18 6 no 0.183 0 0
1 151 ILE QG 29 no 100.0 100.0 0.771 0.771 0.000 13 3 no 0.018 0 0
1 152 PRO QB 94 no 100.0 99.9 0.356 0.357 0.000 4 0 no 0.060 0 0
1 152 PRO QD 92 no 100.0 99.7 1.276 1.281 0.004 5 0 no 0.122 0 0
1 152 PRO QG 80 no 100.0 97.7 1.258 1.287 0.029 7 2 no 0.200 0 0
1 154 GLU QB 56 no 100.0 99.8 1.356 1.359 0.003 9 0 no 0.094 0 0
stop_
save_
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