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 |
|
|
625408 |
6b1g   |
30345 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6b1g
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 142
_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 1.666
_Stereo_assign_list.Total_e_high_states 515.584
_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 7 TYR QE 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 ILE QG 38 no 100.0 99.8 2.683 2.689 0.006 13 0 no 0.169 0 0
1 10 VAL QG 121 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.020 0 0
1 12 GLU QB 41 no 100.0 99.6 2.913 2.926 0.013 13 4 no 0.233 0 0
1 13 ASP QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ASN QD 45 no 100.0 98.7 1.877 1.902 0.025 12 0 no 0.243 0 0
1 16 ASP QB 116 no 100.0 0.0 0.000 0.057 0.057 4 0 no 0.402 0 0
1 18 PRO QB 137 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.189 0 0
1 18 PRO QD 55 no 100.0 96.1 0.995 1.035 0.040 11 0 no 0.229 0 0
1 19 ILE QG 28 no 100.0 99.9 2.003 2.004 0.002 15 2 no 0.100 0 0
1 23 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.021 0 0
1 24 GLU QB 90 no 100.0 100.0 3.476 3.476 0.000 6 0 no 0.026 0 0
1 27 GLY QA 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 VAL QG 3 no 100.0 100.0 39.380 39.395 0.015 38 3 no 0.224 0 0
1 30 LEU QB 102 no 100.0 100.0 2.357 2.357 0.000 5 0 no 0.027 0 0
1 31 LEU QD 12 no 100.0 100.0 7.200 7.201 0.001 21 5 no 0.090 0 0
1 32 SER QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 34 VAL QG 20 no 100.0 99.6 18.752 18.836 0.084 18 3 no 0.652 0 4
1 38 PHE QE 13 no 100.0 100.0 60.594 60.607 0.012 21 8 no 0.290 0 0
1 39 PRO QB 106 no 100.0 99.9 0.897 0.898 0.001 5 2 no 0.081 0 0
1 39 PRO QD 115 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.087 0 0
1 40 GLY QA 76 no 100.0 99.9 2.533 2.536 0.004 8 2 no 0.128 0 0
1 42 CYS QB 120 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 43 GLY QA 10 no 100.0 100.0 4.741 4.743 0.002 22 11 no 0.090 0 0
1 44 LEU QB 64 no 100.0 100.0 1.315 1.315 0.000 10 6 no 0.051 0 0
1 44 LEU QD 23 no 95.0 0.0 0.000 0.008 0.008 18 6 no 0.152 0 0
1 45 ARG QB 142 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.081 0 0
1 46 TYR QB 47 no 100.0 99.8 6.647 6.663 0.015 12 1 no 0.213 0 0
1 47 ARG QB 95 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.094 0 0
1 47 ARG QD 32 no 100.0 99.4 5.949 5.985 0.036 15 7 no 0.244 0 0
1 48 ASN QB 141 no 100.0 100.0 0.733 0.733 0.000 2 2 no 0.000 0 0
1 48 ASN QD 9 no 100.0 99.6 4.408 4.425 0.016 22 5 no 0.228 0 0
1 49 PRO QB 105 no 100.0 99.9 0.376 0.376 0.000 5 2 no 0.049 0 0
1 49 PRO QD 63 no 100.0 99.9 2.331 2.333 0.003 10 5 no 0.085 0 0
1 49 PRO QG 98 no 100.0 100.0 2.276 2.276 0.001 6 3 no 0.062 0 0
1 51 GLU QB 97 no 100.0 100.0 0.335 0.335 0.000 6 3 no 0.000 0 0
1 52 GLN QB 122 no 100.0 99.6 0.927 0.931 0.004 3 0 no 0.160 0 0
1 52 GLN QE 16 no 100.0 98.9 2.512 2.541 0.028 19 4 no 0.306 0 0
1 52 GLN QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 CYS QB 80 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 54 MET QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ARG QB 61 no 100.0 100.0 1.125 1.125 0.000 10 1 no 0.062 0 0
1 56 GLY QA 59 no 100.0 99.5 2.686 2.700 0.014 11 2 no 0.225 0 0
1 57 VAL QG 4 no 100.0 100.0 40.918 40.932 0.014 38 12 no 0.151 0 0
1 58 ARG QD 89 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.211 0 0
1 59 LEU QB 37 no 100.0 99.6 2.099 2.108 0.009 14 4 no 0.159 0 0
1 59 LEU QD 79 no 100.0 0.0 0.000 0.012 0.012 8 4 no 0.329 0 0
1 60 VAL QG 88 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.104 0 0
1 61 GLU QB 119 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 62 GLY QA 31 no 100.0 98.8 2.551 2.582 0.031 15 5 no 0.181 0 0
1 63 ILE QG 104 no 100.0 100.0 3.916 3.917 0.000 5 1 no 0.041 0 0
1 64 LEU QB 58 no 100.0 99.9 3.756 3.761 0.005 11 2 no 0.147 0 0
1 64 LEU QD 75 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.056 0 0
1 65 HIS QB 15 no 100.0 99.7 8.709 8.735 0.026 19 2 no 0.179 0 0
1 67 PRO QB 87 no 80.0 97.7 0.225 0.231 0.005 6 0 no 0.165 0 0
1 67 PRO QD 25 no 100.0 98.4 0.841 0.854 0.014 16 3 no 0.147 0 0
1 67 PRO QG 132 no 100.0 99.4 0.238 0.239 0.001 2 0 no 0.102 0 0
1 68 ASP QB 114 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.121 0 0
1 70 GLY QA 82 no 100.0 99.9 0.339 0.339 0.000 7 0 no 0.030 0 0
1 71 TRP QB 60 no 100.0 99.9 0.914 0.914 0.001 10 0 no 0.085 0 0
1 73 ASN QB 50 no 100.0 99.9 3.392 3.395 0.003 12 4 no 0.114 0 0
1 73 ASN QD 52 no 100.0 99.5 0.983 0.987 0.005 12 5 no 0.114 0 0
1 74 LEU QB 62 no 100.0 99.9 1.078 1.079 0.001 10 5 no 0.054 0 0
1 74 LEU QD 33 no 100.0 99.9 3.582 3.585 0.003 15 13 no 0.066 0 0
1 75 VAL QG 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 76 TYR QB 11 no 100.0 99.9 2.592 2.594 0.001 21 5 no 0.072 0 0
1 78 VAL QG 21 no 90.0 0.0 0.000 0.038 0.038 18 4 no 0.202 0 0
1 79 ASN QB 6 no 100.0 99.6 5.352 5.376 0.024 24 6 no 0.241 0 0
1 79 ASN QD 5 no 100.0 99.6 2.901 2.912 0.011 30 8 no 0.213 0 0
1 81 PRO QB 85 no 100.0 96.2 0.431 0.448 0.017 6 0 no 0.243 0 0
1 81 PRO QG 113 no 100.0 99.4 0.995 1.002 0.006 4 0 no 0.159 0 0
1 82 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.032 0 0
1 83 ASP QB 131 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.134 0 0
2 6 GLU QB 81 no 100.0 100.0 1.316 1.316 0.000 7 0 no 0.078 0 0
2 8 ILE QG 35 no 100.0 98.4 0.606 0.616 0.010 14 3 no 0.164 0 0
2 9 ARG QB 54 no 100.0 98.3 1.241 1.263 0.022 11 0 no 0.236 0 0
2 10 VAL QG 18 no 100.0 99.9 13.450 13.469 0.019 18 2 no 0.199 0 0
2 12 GLU QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 13 ASP QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 15 ASN QB 99 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.032 0 0
2 15 ASN QD 27 no 100.0 97.7 0.751 0.769 0.018 16 4 no 0.291 0 0
2 18 PRO QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 18 PRO QD 70 no 100.0 94.2 0.275 0.292 0.017 8 0 no 0.215 0 0
2 18 PRO QG 128 no 100.0 0.0 0.000 0.017 0.017 2 0 no 0.224 0 0
2 19 ILE QG 29 no 100.0 99.5 2.386 2.398 0.012 15 3 no 0.218 0 0
2 20 GLU QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 21 ILE QG 24 no 100.0 99.7 1.708 1.713 0.006 17 3 no 0.101 0 0
2 22 PRO QB 103 no 100.0 96.0 0.780 0.812 0.033 5 1 no 0.324 0 0
2 23 SER QB 94 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 26 ASP QB 111 no 0.0 0.0 0.000 0.012 0.012 4 0 no 0.119 0 0
2 27 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 29 VAL QG 1 no 100.0 100.0 51.021 51.031 0.010 50 7 no 0.137 0 0
2 30 LEU QB 30 no 100.0 99.8 1.861 1.865 0.005 15 4 no 0.132 0 0
2 30 LEU QD 93 no 100.0 0.0 0.000 0.041 0.041 6 2 no 0.233 0 0
2 31 LEU QB 51 no 100.0 100.0 0.961 0.961 0.000 12 5 no 0.000 0 0
2 31 LEU QD 7 no 100.0 100.0 15.603 15.604 0.001 23 7 no 0.056 0 0
2 32 SER QB 118 no 100.0 0.0 0.000 0.015 0.015 4 2 no 0.209 0 0
2 37 GLN QE 69 no 100.0 93.0 1.206 1.296 0.090 8 0 no 0.568 0 1
2 38 PHE QD 91 no 100.0 99.7 7.032 7.052 0.020 6 1 no 0.203 0 0
2 38 PHE QE 43 no 100.0 100.0 19.237 19.239 0.003 13 5 no 0.078 0 0
2 39 PRO QB 140 no 100.0 99.7 1.143 1.147 0.003 2 1 no 0.260 0 0
2 39 PRO QD 109 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.109 0 0
2 40 GLY QA 83 no 100.0 99.9 2.133 2.135 0.002 7 1 no 0.093 0 0
2 42 CYS QB 68 no 100.0 96.6 0.349 0.361 0.012 8 0 no 0.175 0 0
2 43 GLY QA 53 no 100.0 99.9 3.281 3.284 0.003 12 7 no 0.108 0 0
2 44 LEU QB 78 no 100.0 100.0 1.244 1.244 0.000 8 4 no 0.023 0 0
2 44 LEU QD 74 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.063 0 0
2 45 ARG QD 67 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.175 0 0
2 46 TYR QB 73 no 100.0 100.0 1.733 1.733 0.000 8 2 no 0.026 0 0
2 48 ASN QB 39 no 100.0 98.9 3.072 3.107 0.035 13 1 no 0.329 0 0
2 49 PRO QB 123 no 100.0 99.0 1.578 1.595 0.017 3 1 no 0.218 0 0
2 49 PRO QD 117 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.031 0 0
2 50 VAL QG 66 no 100.0 99.8 7.774 7.792 0.018 9 3 no 0.220 0 0
2 52 GLN QE 40 no 100.0 98.9 2.631 2.662 0.031 13 4 no 0.218 0 0
2 52 GLN QG 77 no 100.0 99.9 1.916 1.917 0.001 8 3 no 0.064 0 0
2 53 CYS QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 57 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.029 0 0
2 59 LEU QB 101 no 100.0 98.1 2.636 2.686 0.050 5 0 no 0.274 0 0
2 59 LEU QD 48 no 90.0 0.0 0.000 0.003 0.003 12 2 no 0.132 0 0
2 60 VAL QG 44 no 100.0 99.9 4.658 4.661 0.004 12 0 no 0.174 0 0
2 61 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 62 GLY QA 8 no 100.0 98.5 1.686 1.712 0.026 23 10 no 0.168 0 0
2 63 ILE QG 57 no 100.0 98.4 2.843 2.889 0.045 11 2 no 0.290 0 0
2 64 LEU QB 26 no 100.0 99.7 0.863 0.866 0.003 16 4 no 0.081 0 0
2 64 LEU QD 22 no 100.0 0.0 0.000 0.001 0.001 18 6 no 0.071 0 0
2 67 PRO QB 56 no 100.0 99.8 3.953 3.963 0.010 11 2 no 0.197 0 0
2 67 PRO QD 19 no 100.0 99.3 2.929 2.949 0.020 18 3 no 0.191 0 0
2 68 ASP QB 65 no 100.0 99.6 3.203 3.216 0.013 9 2 no 0.211 0 0
2 70 GLY QA 72 no 100.0 99.8 2.358 2.362 0.004 8 1 no 0.127 0 0
2 71 TRP QB 46 no 100.0 100.0 1.223 1.223 0.000 12 1 no 0.007 0 0
2 73 ASN QB 92 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.035 0 0
2 73 ASN QD 36 no 100.0 99.3 0.953 0.960 0.007 14 4 no 0.197 0 0
2 74 LEU QB 42 no 100.0 99.9 3.134 3.136 0.002 13 5 no 0.108 0 0
2 74 LEU QD 17 no 100.0 100.0 5.356 5.357 0.001 19 6 no 0.083 0 0
2 75 VAL QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 76 TYR QB 84 no 100.0 99.5 0.937 0.941 0.005 6 0 no 0.173 0 0
2 78 VAL QG 2 no 100.0 99.8 56.821 56.956 0.135 45 10 no 0.448 0 0
2 79 ASN QB 14 no 100.0 99.2 4.304 4.338 0.034 20 4 no 0.413 0 0
2 79 ASN QD 34 no 100.0 88.0 1.112 1.265 0.152 14 2 no 0.448 0 0
2 81 PRO QB 100 no 85.0 98.1 0.831 0.847 0.016 5 0 no 0.316 0 0
2 81 PRO QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
2 82 LYS QB 124 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.213 0 0
stop_
save_
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