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 |
|
|
650680 |
6y4h   |
34492 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6y4h
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 114
_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 0.324
_Stereo_assign_list.Total_e_high_states 128.801
_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 GLN QB 12 no 100.0 99.9 2.329 2.330 0.001 14 3 no 0.103 0 0
1 8 GLN QE 56 no 100.0 98.8 0.564 0.571 0.007 5 3 no 0.110 0 0
1 9 VAL QG 35 no 100.0 0.0 0.000 0.013 0.013 8 0 no 0.182 0 0
1 11 ARG QG 83 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.108 0 0
1 12 GLY QA 34 no 100.0 99.9 2.964 2.968 0.004 8 0 no 0.131 0 0
1 13 PHE QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 VAL QG 25 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.213 0 0
1 18 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0
1 21 PHE QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 PHE QB 85 no 100.0 0.0 0.000 0.003 0.003 4 4 no 0.213 0 0
1 27 LEU QB 18 no 100.0 99.7 4.036 4.049 0.012 11 0 no 0.148 0 0
1 30 ASP QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 31 GLU QG 112 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.118 0 0
1 33 VAL QG 33 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.149 0 0
1 34 PHE QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 35 PHE QB 79 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.127 0 0
1 36 HIS QB 40 no 100.0 100.0 2.552 2.552 0.000 7 0 no 0.050 0 0
1 37 PHE QB 48 no 100.0 99.2 0.769 0.776 0.006 6 1 no 0.130 0 0
1 37 PHE QD 37 no 100.0 100.0 23.432 23.433 0.001 8 2 no 0.062 0 0
1 38 SER QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ASN QB 110 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.084 0 0
1 40 TYR QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 MET QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.055 0 0
1 41 MET QG 32 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.152 0 0
1 44 PRO QB 14 no 100.0 99.8 0.873 0.875 0.002 13 3 no 0.113 0 0
1 44 PRO QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 ASN QB 31 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.085 0 0
1 46 TRP QB 27 no 100.0 99.8 2.235 2.239 0.004 9 0 no 0.096 0 0
1 47 LEU QB 8 no 100.0 100.0 1.029 1.029 0.000 16 4 no 0.018 0 0
1 47 LEU QD 1 no 100.0 99.8 13.587 13.608 0.021 44 13 no 0.145 0 0
1 49 LEU QD 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.065 0 0
1 50 GLY QA 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLN QE 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLN QG 13 no 100.0 100.0 3.017 3.019 0.001 14 6 no 0.095 0 0
1 52 GLU QB 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.072 0 0
1 52 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
1 53 VAL QG 2 no 100.0 99.9 29.371 29.387 0.015 38 5 no 0.180 0 0
1 54 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.051 0 0
1 55 TYR QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 57 LEU QB 75 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.086 0 0
1 57 LEU QD 74 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.086 0 0
1 59 ARG QB 44 no 0.0 0.0 0.000 0.005 0.005 6 0 no 0.266 0 0
1 66 SER QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ASN QB 104 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.100 0 0
1 69 CYS QB 73 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.130 0 0
1 70 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 70 LEU QD 7 no 100.0 0.0 0.000 0.003 0.003 16 4 no 0.121 0 0
1 73 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 74 ASN QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.050 0 0
1 76 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 MET QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 MET QG 19 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.023 0 0
1 78 LEU QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 78 LEU QD 16 no 0.0 0.0 0.000 0.001 0.001 12 8 no 0.072 0 0
1 84 PRO QB 100 no 100.0 100.0 1.890 1.891 0.001 2 0 no 0.087 0 0
1 84 PRO QD 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 PRO QG 86 no 100.0 99.8 2.378 2.384 0.005 3 0 no 0.134 0 0
1 86 PRO QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 VAL QG 52 no 100.0 0.0 0.000 0.010 0.010 6 4 no 0.174 0 0
1 89 LEU QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 LEU QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 94 ASN QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 GLY QA 55 no 45.0 100.0 0.053 0.053 0.000 5 0 no 0.000 0 0
1 96 VAL QG 39 no 0.0 0.0 0.000 0.004 0.004 8 4 no 0.100 0 0
1 97 VAL QG 5 no 100.0 0.0 0.000 0.011 0.011 20 4 no 0.173 0 0
1 101 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.037 0 0
1 101 LEU QD 23 no 100.0 0.0 0.000 0.007 0.007 10 4 no 0.212 0 0
1 104 ILE QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 PRO QB 94 no 100.0 100.0 0.869 0.869 0.000 2 0 no 0.045 0 0
1 107 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 GLN QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 110 GLU QB 69 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.148 0 0
1 110 GLU QG 43 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.185 0 0
1 111 TYR QB 68 no 100.0 99.9 0.967 0.968 0.001 4 0 no 0.073 0 0
1 114 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.070 0 0
1 114 LEU QD 4 no 100.0 99.8 12.088 12.111 0.024 27 9 no 0.178 0 0
1 115 ILE QG 6 no 100.0 99.9 2.039 2.041 0.002 16 4 no 0.079 0 0
1 118 LEU QB 49 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.151 0 0
1 118 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.032 0 0
1 120 GLU QB 114 no 100.0 0.0 0.000 0.004 0.004 2 2 no 0.095 0 0
1 121 LEU QB 28 no 100.0 99.7 1.303 1.308 0.005 9 4 no 0.109 0 0
1 121 LEU QD 9 no 100.0 99.4 0.674 0.678 0.004 15 6 no 0.095 0 0
1 127 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 129 HIS QB 42 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.121 0 0
1 130 GLU QB 36 no 100.0 99.8 2.438 2.442 0.004 8 2 no 0.176 0 0
1 130 GLU QG 22 no 100.0 99.6 2.422 2.433 0.011 10 3 no 0.178 0 0
1 131 PHE QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 136 LEU QB 91 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.113 0 0
1 136 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 137 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 138 ASN QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 140 ARG QB 29 no 100.0 97.6 0.848 0.869 0.021 8 0 no 0.232 0 0
1 140 ARG QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 141 ASP QB 21 no 100.0 99.4 1.764 1.774 0.010 10 3 no 0.183 0 0
1 142 LEU QD 62 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.182 0 0
1 143 LEU QD 3 no 100.0 99.8 7.221 7.236 0.015 32 5 no 0.143 0 0
1 145 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 145 LYS QG 17 no 100.0 100.0 0.261 0.261 0.000 11 0 no 0.044 0 0
1 146 GLY QA 41 no 100.0 99.8 1.722 1.726 0.004 7 4 no 0.100 0 0
1 147 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.019 0 0
1 148 LEU QD 60 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.105 0 0
1 149 VAL QG 11 no 0.0 0.0 0.000 0.010 0.010 14 0 no 0.207 0 0
1 150 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.064 0 0
1 153 ILE QG 58 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.115 0 0
1 154 ASP QB 38 no 0.0 0.0 0.000 0.010 0.010 8 4 no 0.174 0 0
1 156 SER QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 157 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 162 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.025 0 0
1 163 ASN QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 166 ARG QB 26 no 100.0 99.7 2.780 2.788 0.007 9 0 no 0.222 0 0
1 167 GLN QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 168 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.084 0 0
stop_
save_
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