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 |
|
|
591630 |
2mut   |
25232 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mut
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 163
_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 0.312
_Stereo_assign_list.Total_e_high_states 210.390
_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 ASN QB 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 10 ASP QB 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLU QB 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LYS QB 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LYS QG 157 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.066 0 0
1 16 LEU QD 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLU QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLN QB 123 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.050 0 0
1 18 GLN QE 100 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.050 0 0
1 18 GLN QG 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 20 LEU QB 40 no 100.0 99.3 1.547 1.557 0.011 13 2 no 0.176 0 0
1 20 LEU QD 94 no 100.0 0.0 0.000 0.004 0.004 6 2 no 0.140 0 0
1 21 VAL QG 23 no 100.0 100.0 19.845 19.848 0.003 16 1 no 0.121 0 0
1 22 SER QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 24 VAL QG 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 GLU QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 CYS QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 28 LEU QB 18 no 100.0 99.9 4.490 4.496 0.006 17 4 no 0.112 0 0
1 28 LEU QD 77 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.098 0 0
1 31 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.044 0 0
1 32 LYS QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 VAL QG 51 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.061 0 0
1 35 ASN QB 163 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.041 0 0
1 35 ASN QD 114 no 100.0 99.3 0.611 0.616 0.005 4 0 no 0.155 0 0
1 36 LYS QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ASP QB 7 no 100.0 99.5 2.181 2.191 0.011 19 2 no 0.173 0 0
1 39 SER QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 40 GLN QG 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 42 LEU QB 6 no 100.0 99.8 1.020 1.021 0.002 20 4 no 0.065 0 0
1 42 LEU QD 91 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.102 0 0
1 43 LEU QB 14 no 100.0 100.0 2.644 2.645 0.000 18 3 no 0.051 0 0
1 43 LEU QD 32 no 95.0 0.0 0.000 0.009 0.009 14 2 no 0.115 0 0
1 46 PHE QB 62 no 100.0 100.0 2.523 2.524 0.001 9 0 no 0.064 0 0
1 47 GLY QA 64 no 100.0 99.7 1.148 1.151 0.003 9 1 no 0.123 0 0
1 49 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.019 0 0
1 49 LEU QD 24 no 100.0 0.0 0.000 0.001 0.001 16 4 no 0.050 0 0
1 50 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.062 0 0
1 50 GLU QG 113 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.080 0 0
1 51 GLN QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLN QE 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLN QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 52 LEU QB 26 no 100.0 99.9 2.849 2.853 0.004 15 0 no 0.085 0 0
1 52 LEU QD 111 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.052 0 0
1 56 SER QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.063 0 0
1 57 ARG QB 41 no 100.0 99.8 1.196 1.199 0.003 13 4 no 0.089 0 0
1 57 ARG QD 60 no 100.0 0.0 0.000 0.002 0.002 10 6 no 0.084 0 0
1 57 ARG QG 93 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.059 0 0
1 58 GLU QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.017 0 0
1 60 LEU QB 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 LEU QD 50 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.080 0 0
1 62 LEU QD 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.056 0 0
1 64 PRO QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 PRO QD 82 no 50.0 97.4 0.045 0.046 0.001 7 0 no 0.074 0 0
1 66 LEU QB 29 no 100.0 100.0 2.999 2.999 0.001 15 2 no 0.053 0 0
1 66 LEU QD 162 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 67 GLY QA 74 no 100.0 100.0 1.162 1.163 0.000 8 2 no 0.036 0 0
1 68 PRO QD 121 no 100.0 100.0 1.846 1.847 0.000 4 2 no 0.059 0 0
1 69 GLN QE 99 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.030 0 0
1 69 GLN QG 98 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.030 0 0
1 72 ARG QB 88 no 100.0 100.0 0.727 0.727 0.000 6 0 no 0.000 0 0
1 72 ARG QD 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ARG QD 109 no 0.0 0.0 0.000 0.006 0.006 4 0 no 0.171 0 0
1 73 ARG QG 108 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.076 0 0
1 74 LEU QB 1 no 100.0 100.0 18.632 18.635 0.003 33 6 no 0.073 0 0
1 74 LEU QD 122 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 75 PHE QB 9 no 100.0 99.9 4.320 4.326 0.006 19 6 no 0.205 0 0
1 76 ASP QB 17 no 100.0 99.8 2.920 2.926 0.006 17 3 no 0.133 0 0
1 77 VAL QG 15 no 0.0 0.0 0.000 0.002 0.002 18 4 no 0.187 0 0
1 78 LEU QB 25 no 100.0 100.0 7.897 7.897 0.000 16 6 no 0.048 0 0
1 78 LEU QD 59 no 0.0 0.0 0.000 0.001 0.001 10 6 no 0.049 0 0
1 79 HIS QB 125 no 100.0 100.0 2.134 2.134 0.000 3 0 no 0.054 0 0
1 80 GLU QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 PRO QD 44 no 100.0 99.7 3.529 3.540 0.011 12 0 no 0.130 0 0
1 82 PHE QB 5 no 100.0 99.9 4.365 4.370 0.004 20 2 no 0.104 0 0
1 83 LEU QB 13 no 100.0 99.8 4.915 4.923 0.009 18 2 no 0.141 0 0
1 83 LEU QD 56 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.041 0 0
1 84 LYS QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 85 VAL QG 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 PRO QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 86 PRO QD 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 LEU QB 81 no 100.0 99.9 0.875 0.876 0.001 7 0 no 0.076 0 0
1 89 LEU QD 71 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.059 0 0
1 90 GLU QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 GLU QG 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 GLU QB 97 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.009 0 0
2 4 GLU QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 6 LEU QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
2 6 LEU QD 61 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.009 0 0
2 7 PRO QB 80 no 100.0 99.9 0.939 0.940 0.001 7 0 no 0.065 0 0
2 7 PRO QD 96 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 8 GLU QG 92 no 0.0 0.0 0.000 0.000 0.000 6 2 no 0.076 0 0
2 10 GLU QG 136 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.146 0 0
2 11 LYS QG 12 no 100.0 99.8 1.801 1.806 0.004 18 2 no 0.116 0 0
2 12 TYR QB 79 no 100.0 99.9 2.721 2.723 0.002 7 0 no 0.084 0 0
2 13 ASN QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
2 13 ASN QD 87 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.059 0 0
2 14 PRO QD 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 15 GLY QA 65 no 100.0 99.9 1.114 1.115 0.001 9 3 no 0.111 0 0
2 16 PRO QB 52 no 100.0 100.0 2.016 2.017 0.001 10 1 no 0.111 0 0
2 16 PRO QD 70 no 100.0 100.0 1.273 1.273 0.000 8 0 no 0.047 0 0
2 17 GLN QE 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 17 GLN QG 48 no 100.0 98.8 0.607 0.614 0.007 11 0 no 0.118 0 0
2 20 LEU QB 11 no 100.0 99.7 4.992 5.007 0.015 18 0 no 0.157 0 0
2 20 LEU QD 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
2 21 LEU QB 66 no 100.0 99.4 2.500 2.514 0.014 9 4 no 0.159 0 0
2 21 LEU QD 58 no 0.0 0.0 0.000 0.017 0.017 10 6 no 0.153 0 0
2 22 LYS QD 101 no 100.0 100.0 1.861 1.861 0.000 5 1 no 0.031 0 0
2 22 LYS QG 22 no 100.0 99.7 5.702 5.717 0.015 16 1 no 0.159 0 0
2 23 MET QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 24 PRO QB 120 no 100.0 100.0 1.707 1.707 0.000 4 2 no 0.024 0 0
2 24 PRO QD 38 no 100.0 100.0 3.841 3.842 0.001 13 1 no 0.049 0 0
2 25 GLY QA 57 no 100.0 100.0 1.243 1.243 0.000 10 5 no 0.021 0 0
2 26 VAL QG 69 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.017 0 0
2 27 ASN QB 83 no 95.0 99.7 2.843 2.850 0.008 7 1 no 0.168 0 0
2 27 ASN QD 119 no 100.0 0.0 0.000 0.003 0.003 4 2 no 0.133 0 0
2 29 LYS QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 30 ASN QB 20 no 100.0 99.9 5.570 5.574 0.004 17 5 no 0.133 0 0
2 30 ASN QD 8 no 100.0 99.9 4.495 4.498 0.003 19 6 no 0.081 0 0
2 31 CYS QB 55 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.074 0 0
2 32 ARG QB 39 no 100.0 99.9 2.522 2.524 0.002 13 2 no 0.096 0 0
2 34 LEU QB 63 no 100.0 99.5 0.895 0.900 0.005 9 1 no 0.108 0 0
2 34 LEU QD 68 no 0.0 0.0 0.000 0.004 0.004 8 0 no 0.105 0 0
2 35 MET QG 3 no 100.0 99.9 4.950 4.952 0.003 22 3 no 0.108 0 0
2 36 HIS QB 43 no 100.0 99.9 7.167 7.170 0.004 12 0 no 0.091 0 0
2 37 HIS QB 42 no 100.0 99.9 0.360 0.360 0.000 12 0 no 0.041 0 0
2 38 VAL QG 2 no 100.0 0.0 0.000 0.006 0.006 26 8 no 0.109 0 0
2 39 LYS QB 37 no 100.0 100.0 2.154 2.154 0.000 13 0 no 0.039 0 0
2 40 ASN QD 130 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.039 0 0
2 41 ILE QG 31 no 100.0 99.9 3.683 3.687 0.004 14 1 no 0.079 0 0
2 43 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.045 0 0
2 43 GLU QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 44 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
2 44 LEU QD 34 no 0.0 0.0 0.000 0.006 0.006 14 4 no 0.115 0 0
2 47 LEU QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
2 47 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.060 0 0
2 49 GLN QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 50 ASP QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 51 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.014 0 0
2 52 LEU QB 35 no 100.0 99.9 3.879 3.883 0.004 14 5 no 0.123 0 0
2 52 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 20 2 no 0.000 0 0
2 55 ILE QG 84 no 100.0 100.0 0.288 0.288 0.000 7 2 no 0.025 0 0
2 56 LEU QB 19 no 100.0 100.0 7.638 7.639 0.001 17 5 no 0.053 0 0
2 56 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.076 0 0
2 57 GLY QA 124 no 100.0 100.0 0.291 0.291 0.000 3 0 no 0.018 0 0
2 58 ASN QB 46 no 100.0 99.9 2.114 2.117 0.003 12 5 no 0.106 0 0
2 58 ASN QD 49 no 100.0 99.9 3.641 3.645 0.004 11 2 no 0.088 0 0
2 61 ASN QB 78 no 100.0 0.0 0.000 0.001 0.001 8 6 no 0.106 0 0
2 61 ASN QD 21 no 100.0 99.9 2.566 2.567 0.002 17 8 no 0.070 0 0
2 63 LYS QB 28 no 100.0 99.9 4.018 4.020 0.002 15 2 no 0.070 0 0
2 63 LYS QG 33 no 100.0 99.9 7.058 7.064 0.006 14 3 no 0.155 0 0
2 64 GLN QB 10 no 100.0 99.6 1.442 1.447 0.005 19 8 no 0.142 0 0
2 64 GLN QE 118 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.036 0 0
2 64 GLN QG 67 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.214 0 0
2 65 LEU QD 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 66 TYR QB 53 no 100.0 100.0 4.688 4.688 0.001 10 3 no 0.070 0 0
2 67 ASP QB 16 no 100.0 100.0 4.132 4.133 0.001 17 2 no 0.052 0 0
2 68 PHE QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 69 ILE QG 27 no 100.0 99.9 3.256 3.258 0.002 15 1 no 0.070 0 0
2 72 SER QB 85 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.075 0 0
2 73 PHE QB 45 no 100.0 100.0 1.693 1.693 0.001 12 1 no 0.074 0 0
2 76 VAL QG 103 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.142 0 0
2 77 VAL QG 102 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.250 0 0
stop_
save_
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