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 |
|
|
650094 |
6qtc   |
34362 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6qtc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 126
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 8.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 25.602
_Stereo_assign_list.Total_e_high_states 151.201
_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 5 ILE QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ASN QB 125 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.143 0 0
1 8 PRO QD 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 TYR QB 59 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.092 0 0
1 13 PHE QB 123 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.078 0 0
1 17 GLN QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 17 GLN QG 121 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.089 0 0
1 22 LEU QB 87 no 100.0 98.9 0.751 0.759 0.008 4 1 no 0.113 0 0
1 22 LEU QD 17 no 100.0 99.3 17.892 18.010 0.117 13 1 no 0.521 0 1
1 23 ARG QB 44 no 100.0 99.8 1.654 1.658 0.004 8 3 no 0.095 0 0
1 23 ARG QD 42 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.026 0 0
1 23 ARG QG 40 no 100.0 99.0 3.252 3.286 0.033 8 1 no 0.217 0 0
1 25 LYS QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LYS QE 86 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.082 0 0
1 26 GLU QB 85 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.178 0 0
1 26 GLU QG 84 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.184 0 0
1 28 GLY QA 64 no 95.0 91.2 0.622 0.682 0.060 5 0 no 0.583 0 1
1 29 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 VAL QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 42 LEU QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LEU QD 37 no 5.0 0.0 0.000 0.150 0.150 8 0 no 0.944 0 2
1 46 TRP QB 88 no 100.0 0.0 0.000 0.006 0.006 4 4 no 0.320 0 0
1 48 LEU QB 46 no 95.0 97.7 1.236 1.265 0.029 8 6 no 0.661 0 1
1 48 LEU QD 18 no 100.0 85.8 4.302 5.016 0.715 13 4 yes 1.677 4 13
1 52 LEU QD 11 no 0.0 0.0 0.000 0.510 0.510 14 2 yes 1.351 4 8
1 56 VAL QG 82 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.167 0 0
1 58 ILE QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LEU QD 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LEU QD 58 no 100.0 0.0 0.000 0.528 0.528 6 0 yes 1.356 2 13
1 69 LEU QB 32 no 100.0 98.7 0.613 0.621 0.008 9 3 no 0.190 0 0
1 69 LEU QD 28 no 35.0 1.8 0.085 4.742 4.657 11 3 yes 2.534 37 49
1 70 GLY QA 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LYS QG 57 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.288 0 0
1 72 VAL QG 13 no 80.0 0.0 0.000 1.539 1.539 14 4 yes 1.810 10 27
1 73 LEU QB 16 no 100.0 99.8 4.077 4.087 0.009 13 1 no 0.108 0 0
1 73 LEU QD 36 no 100.0 0.0 0.000 0.072 0.072 8 0 no 0.489 0 0
1 74 VAL QG 81 no 100.0 0.0 0.000 0.066 0.066 4 0 no 0.576 0 3
1 75 VAL QG 19 no 100.0 0.0 0.000 0.277 0.277 12 0 no 0.837 0 9
1 78 GLN QB 80 no 100.0 100.0 1.311 1.311 0.000 4 0 no 0.000 0 0
1 78 GLN QG 79 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.094 0 0
1 79 ARG QD 60 no 100.0 0.0 0.000 0.830 0.830 6 4 no 0.079 0 0
1 79 ARG QG 114 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.201 0 0
1 81 HIS QB 56 no 100.0 91.5 0.445 0.486 0.041 6 0 no 0.640 0 1
1 83 LEU QB 23 no 100.0 94.0 2.696 2.868 0.172 12 3 no 0.908 0 4
1 83 LEU QD 5 no 70.0 5.9 0.295 5.030 4.735 18 4 yes 2.666 20 58
1 85 GLN QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 ILE QG 31 no 100.0 91.9 3.750 4.081 0.331 9 2 no 0.011 0 0
1 88 VAL QG 25 no 0.0 0.0 0.000 0.121 0.121 12 6 no 0.962 0 3
1 89 GLU QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 GLU QG 78 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.123 0 0
1 91 LEU QB 27 no 100.0 99.3 1.922 1.935 0.013 11 3 no 0.137 0 0
1 91 LEU QD 14 no 100.0 0.0 0.000 0.025 0.025 14 6 no 0.320 0 0
1 92 GLN QB 50 no 100.0 98.8 4.236 4.286 0.051 7 3 no 0.275 0 0
1 92 GLN QG 24 no 100.0 0.0 0.000 0.005 0.005 12 4 no 0.087 0 0
1 93 ASN QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 LYS QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 100 GLU QB 76 no 100.0 99.1 0.941 0.950 0.009 4 0 no 0.132 0 0
1 100 GLU QG 26 no 100.0 99.6 2.584 2.594 0.010 11 0 no 0.162 0 0
1 101 LEU QB 8 no 100.0 99.1 1.247 1.259 0.012 16 4 no 0.148 0 0
1 101 LEU QD 7 no 100.0 72.5 4.309 5.946 1.638 16 4 yes 2.075 9 22
1 105 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.042 0 0
1 106 LYS QD 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 108 LYS QB 21 no 100.0 99.9 3.807 3.809 0.002 12 2 no 0.131 0 0
1 108 LYS QD 49 no 100.0 100.0 1.573 1.573 0.000 7 2 no 0.057 0 0
1 108 LYS QE 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 108 LYS QG 75 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.113 0 0
1 110 GLY QA 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 112 LYS QB 107 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.183 0 0
1 112 LYS QG 106 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.188 0 0
1 113 LYS QB 39 no 100.0 97.1 1.604 1.652 0.048 8 1 no 0.274 0 0
1 114 GLU QB 105 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.159 0 0
1 114 GLU QG 38 no 100.0 98.7 4.788 4.850 0.062 8 1 no 0.300 0 0
1 115 VAL QG 33 no 100.0 0.0 0.000 0.589 0.589 8 0 yes 1.506 7 7
1 119 ILE QG 63 no 100.0 99.0 1.197 1.210 0.012 5 0 no 0.130 0 0
1 120 GLU QB 48 no 100.0 100.0 0.601 0.601 0.000 7 2 no 0.032 0 0
1 120 GLU QG 4 no 100.0 99.4 7.429 7.476 0.047 18 2 no 0.436 0 0
1 121 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 122 TYR QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 124 LYS QG 2 no 100.0 99.2 3.476 3.503 0.027 19 0 no 0.224 0 0
1 125 VAL QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 ASN QB 15 no 100.0 100.0 1.461 1.461 0.000 14 7 no 0.034 0 0
1 127 PRO QB 73 no 100.0 100.0 0.577 0.577 0.000 4 0 no 0.030 0 0
1 127 PRO QD 9 no 100.0 100.0 2.548 2.548 0.001 15 0 no 0.048 0 0
1 127 PRO QG 54 no 100.0 98.6 1.607 1.630 0.023 6 0 no 0.144 0 0
1 129 LYS QB 12 no 100.0 99.8 2.431 2.435 0.004 14 4 no 0.104 0 0
1 129 LYS QG 43 no 100.0 99.9 1.795 1.797 0.002 8 3 no 0.143 0 0
1 130 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 131 VAL QG 20 no 100.0 0.0 0.000 0.013 0.013 12 2 no 0.254 0 0
1 133 TYR QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 136 LEU QD 103 no 0.0 0.0 0.000 0.008 0.008 2 0 no 0.236 0 0
1 138 TYR QB 102 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.175 0 0
1 139 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.081 0 0
1 146 LEU QB 89 no 100.0 89.2 0.888 0.996 0.108 3 0 no 0.929 0 3
1 146 LEU QD 70 no 100.0 0.0 0.000 0.186 0.186 4 0 no 0.942 0 4
1 147 ILE QG 62 no 100.0 100.0 1.489 1.489 0.000 5 0 no 0.000 0 0
1 149 LYS QB 1 no 100.0 84.0 4.675 5.566 0.891 20 3 yes 1.937 5 5
1 150 LEU QD 3 no 100.0 43.5 4.661 10.713 6.052 18 1 yes 1.970 44 66
1 153 GLU QB 30 no 100.0 99.7 0.871 0.874 0.003 9 2 no 0.097 0 0
1 153 GLU QG 29 no 100.0 98.6 1.993 2.022 0.029 10 2 no 0.297 0 0
1 154 SER QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 156 LEU QB 99 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.104 0 0
1 157 TYR QB 53 no 100.0 99.9 2.550 2.554 0.003 6 0 no 0.104 0 0
1 158 ILE QG 98 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.113 0 0
1 159 TRP QB 97 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.159 0 0
1 161 VAL QG 96 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.232 0 0
1 167 GLY QA 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 170 LEU QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 171 VAL QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 176 PRO QB 68 no 100.0 100.0 1.575 1.575 0.000 4 0 no 0.007 0 0
1 176 PRO QD 52 no 100.0 99.3 1.305 1.314 0.009 6 0 no 0.145 0 0
1 176 PRO QG 67 no 100.0 100.0 1.781 1.781 0.000 4 0 no 0.000 0 0
1 178 VAL QG 66 no 100.0 0.0 0.000 0.019 0.019 4 0 no 0.289 0 0
1 180 GLN QB 47 no 100.0 100.0 0.784 0.784 0.000 7 1 no 0.020 0 0
1 180 GLN QG 10 no 100.0 95.6 0.205 0.215 0.009 15 1 no 0.109 0 0
1 181 LEU QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 182 CYS QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 184 GLY QA 91 no 100.0 98.7 0.514 0.521 0.007 2 0 no 0.139 0 0
1 186 LYS QB 61 no 100.0 100.0 0.833 0.834 0.000 5 0 no 0.066 0 0
1 186 LYS QG 51 no 100.0 98.3 0.521 0.530 0.009 6 0 no 0.192 0 0
1 188 LEU QB 22 no 100.0 98.2 3.792 3.863 0.071 12 3 no 0.979 0 1
1 188 LEU QD 41 no 100.0 0.0 0.000 0.319 0.319 8 2 yes 0.583 0 20
1 189 LEU QB 45 no 100.0 99.8 0.539 0.540 0.001 8 4 no 0.086 0 0
1 189 LEU QD 6 no 100.0 96.2 3.505 3.644 0.139 17 5 no 0.656 0 1
1 195 ARG QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 196 ASN QB 90 no 100.0 0.0 0.000 0.021 0.021 2 0 no 0.289 0 0
stop_
save_
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