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 |
|
|
442190 |
2kc8   |
16065 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kc8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 167
_Stereo_assign_list.Swap_count 54
_Stereo_assign_list.Swap_percentage 32.3
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 3.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 6.452
_Stereo_assign_list.Total_e_high_states 129.828
_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 4 MET QG 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 TYR QB 43 yes 100.0 99.9 0.863 0.863 0.001 14 2 no 0.061 0 0
1 7 PHE QB 101 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.027 0 0
1 8 LEU QB 28 yes 100.0 99.8 0.165 0.166 0.000 18 11 no 0.048 0 0
1 8 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 20 12 no 0.025 0 0
1 9 ASP QB 109 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 10 PHE QB 7 yes 100.0 93.5 0.968 1.035 0.067 30 12 no 0.067 0 0
1 11 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 12 GLU QG 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ARG QG 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LEU QB 20 yes 100.0 99.9 1.545 1.547 0.002 20 6 no 0.068 0 0
1 15 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 26 12 no 0.043 0 0
1 16 LYS QG 84 yes 100.0 100.0 0.725 0.726 0.000 9 0 no 0.054 0 0
1 17 GLU QB 31 yes 100.0 99.7 2.478 2.486 0.008 17 3 no 0.165 0 0
1 17 GLU QG 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 TRP QB 38 yes 100.0 100.0 2.772 2.772 0.000 16 5 no 0.016 0 0
1 19 ARG QB 117 yes 100.0 100.0 0.352 0.352 0.000 5 1 no 0.002 0 0
1 19 ARG QD 54 yes 100.0 99.4 0.634 0.638 0.004 13 2 no 0.117 0 0
1 19 ARG QG 85 yes 100.0 99.5 1.123 1.130 0.006 9 1 no 0.137 0 0
1 20 LYS QB 116 no 100.0 100.0 0.030 0.030 0.000 5 1 no 0.208 0 0
1 20 LYS QD 100 no 100.0 97.9 0.086 0.087 0.002 8 4 no 0.480 0 0
1 20 LYS QG 64 yes 100.0 87.0 6.806 7.822 1.016 12 2 no 0.095 0 0
1 21 LEU QB 82 yes 100.0 99.6 4.931 4.949 0.018 10 6 no 0.394 0 0
1 21 LEU QD 4 no 100.0 99.9 3.644 3.646 0.002 38 9 no 0.077 0 0
1 22 GLY QA 115 no 100.0 100.0 0.047 0.047 0.000 5 0 no 0.600 0 2
1 25 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.063 0 0
1 26 ARG QB 79 yes 100.0 99.9 1.224 1.225 0.001 10 3 no 0.059 0 0
1 26 ARG QD 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0
1 26 ARG QG 76 yes 100.0 100.0 0.630 0.630 0.000 10 0 no 0.000 0 0
1 28 GLN QB 68 no 100.0 100.0 0.028 0.028 0.000 12 5 no 0.203 0 0
1 28 GLN QE 47 no 100.0 99.9 0.492 0.493 0.001 14 4 no 0.076 0 0
1 28 GLN QG 33 yes 100.0 100.0 2.865 2.866 0.001 17 5 no 0.070 0 0
1 29 LEU QB 138 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 29 LEU QD 3 no 100.0 100.0 6.721 6.721 0.000 40 17 no 0.080 0 0
1 30 LYS QD 137 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 30 LYS QG 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 LYS QG 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 33 LEU QD 81 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 34 VAL QG 95 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.024 0 0
1 35 GLU QB 161 no 100.0 100.0 0.030 0.030 0.000 2 0 no 0.240 0 0
1 35 GLU QG 55 yes 100.0 99.9 0.314 0.314 0.000 13 3 no 0.053 0 0
1 36 VAL QG 5 yes 100.0 93.9 4.104 4.370 0.267 34 5 no 0.218 0 0
1 37 LEU QB 75 yes 100.0 100.0 2.995 2.996 0.000 10 0 no 0.058 0 0
1 37 LEU QD 49 no 100.0 0.0 0.000 0.001 0.001 14 6 no 0.061 0 0
1 38 GLU QB 160 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.117 0 0
1 38 GLU QG 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 PRO QB 86 no 100.0 100.0 0.006 0.006 0.000 9 5 no 0.195 0 0
1 40 PRO QD 32 yes 100.0 100.0 2.548 2.549 0.001 17 5 no 0.070 0 0
1 40 PRO QG 108 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 42 ILE QG 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 ASN QB 90 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.019 0 0
1 45 ASN QD 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 46 LYS QG 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 LEU QB 50 no 100.0 0.0 0.000 0.001 0.001 14 8 no 0.062 0 0
1 47 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 22 12 no 0.008 0 0
1 48 ARG QB 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 48 ARG QG 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 MET QB 63 yes 100.0 100.0 0.106 0.106 0.000 12 2 no 0.005 0 0
1 50 MET QG 99 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 51 PRO QG 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ASP QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 53 CYS QB 98 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.018 0 0
1 54 TYR QB 83 yes 100.0 100.0 3.553 3.554 0.000 9 0 no 0.020 0 0
1 55 LYS QD 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 55 LYS QE 128 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.353 0 0
1 55 LYS QG 97 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.053 0 0
1 56 ILE QG 72 no 65.0 99.8 0.241 0.241 0.000 11 0 yes 1.679 1 5
1 57 LYS QB 127 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.096 0 0
1 57 LYS QG 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LEU QB 39 yes 100.0 99.9 0.482 0.483 0.001 16 6 no 0.076 0 0
1 58 LEU QD 22 no 100.0 0.0 0.000 0.017 0.017 20 14 no 0.070 0 0
1 59 ARG QD 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ARG QG 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 SER QB 112 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.014 0 0
1 62 GLY QA 114 yes 100.0 100.0 2.606 2.606 0.000 5 0 no 0.066 0 0
1 63 TYR QB 13 yes 100.0 100.0 1.552 1.552 0.000 23 13 no 0.027 0 0
1 64 ARG QB 57 no 95.0 100.0 0.032 0.032 0.000 13 4 no 0.366 0 0
1 64 ARG QD 78 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.060 0 0
1 64 ARG QG 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 65 LEU QB 27 yes 100.0 100.0 1.779 1.779 0.000 18 7 no 0.036 0 0
1 65 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 22 10 no 0.031 0 0
1 66 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.053 0 0
1 67 TYR QB 12 yes 100.0 100.0 0.821 0.821 0.000 24 8 no 0.000 0 0
1 68 GLN QB 51 yes 100.0 100.0 0.650 0.650 0.000 13 0 no 0.000 0 0
1 68 GLN QE 151 no 100.0 99.8 2.683 2.688 0.005 2 0 no 0.118 0 0
1 68 GLN QG 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 VAL QG 70 no 100.0 0.0 0.000 0.001 0.001 12 6 no 0.062 0 0
1 70 ILE QG 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 ASP QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 GLU QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LYS QB 41 yes 100.0 99.7 0.112 0.112 0.000 14 0 no 0.048 0 0
1 73 LYS QD 107 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 74 VAL QG 18 no 100.0 0.0 0.000 0.019 0.019 20 0 no 0.151 0 0
1 75 VAL QG 106 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0
1 76 VAL QG 34 no 100.0 0.0 0.000 0.006 0.006 16 2 no 0.121 0 0
1 77 PHE QB 74 no 100.0 100.0 0.009 0.009 0.000 10 0 no 0.204 0 0
1 78 VAL QG 2 yes 100.0 100.0 9.428 9.428 0.000 42 8 no 0.026 0 0
1 79 ILE QG 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 SER QB 105 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 81 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 24 8 no 0.025 0 0
1 82 GLY QA 53 yes 100.0 100.0 1.470 1.470 0.000 13 1 no 0.054 0 0
1 83 LYS QD 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 83 LYS QG 42 no 100.0 99.8 0.051 0.051 0.000 14 1 yes 1.013 1 1
1 87 SER QB 104 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.107 0 0
1 89 VAL QG 60 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.058 0 0
1 90 TYR QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 VAL QG 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 95 LYS QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 ARG QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 ARG QG 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 ILE QG 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 LEU QD 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 LYS QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 LYS QG 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 5 GLN QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 7 LEU QB 102 yes 95.0 99.8 1.163 1.166 0.003 7 0 no 0.098 0 0
2 7 LEU QD 140 no 0.0 0.0 0.000 0.012 0.012 2 0 no 0.194 0 0
2 8 LEU QD 96 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.074 0 0
2 9 SER QB 59 yes 100.0 99.3 0.255 0.257 0.002 12 0 no 0.158 0 0
2 10 ASP QB 103 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.116 0 0
2 11 GLU QB 91 no 45.0 42.8 0.069 0.161 0.092 8 1 no 0.984 0 3
2 11 GLU QG 62 no 50.0 48.8 0.085 0.173 0.089 12 1 no 0.623 0 6
2 12 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.005 0 0
2 14 GLU QG 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 15 LEU QB 14 yes 100.0 99.9 0.720 0.721 0.001 22 6 no 0.060 0 0
2 15 LEU QD 80 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.023 0 0
2 16 VAL QG 25 no 100.0 0.0 0.000 0.317 0.317 18 2 no 0.238 0 0
2 17 GLU QB 94 yes 100.0 100.0 0.925 0.925 0.000 8 2 no 0.017 0 0
2 17 GLU QG 30 yes 100.0 100.0 3.254 3.255 0.001 17 2 no 0.051 0 0
2 18 ILE QG 88 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 19 VAL QG 136 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.167 0 0
2 20 LYS QB 45 yes 100.0 100.0 1.954 1.955 0.001 14 3 no 0.083 0 0
2 20 LYS QE 48 yes 100.0 98.1 0.110 0.112 0.002 14 5 no 0.079 0 0
2 20 LYS QG 23 yes 100.0 91.3 0.803 0.879 0.077 19 5 no 0.052 0 0
2 21 GLU QG 35 yes 100.0 63.9 0.375 0.586 0.212 16 3 no 0.138 0 0
2 22 ARG QB 56 yes 100.0 99.4 0.481 0.484 0.003 13 4 no 0.094 0 0
2 22 ARG QD 93 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
2 23 LEU QB 36 yes 80.0 100.0 3.362 3.363 0.001 16 4 no 0.072 0 0
2 23 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.051 0 0
2 24 ARG QB 110 yes 100.0 100.0 0.255 0.255 0.000 6 1 no 0.013 0 0
2 24 ARG QG 65 yes 100.0 90.4 0.841 0.930 0.090 12 3 no 0.000 0 0
2 25 ASN QB 135 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 25 ASN QD 118 no 25.0 94.2 0.050 0.053 0.003 5 2 no 0.107 0 0
2 26 PRO QB 19 yes 100.0 97.1 5.698 5.870 0.172 20 6 no 0.022 0 0
2 26 PRO QD 73 yes 100.0 100.0 2.095 2.095 0.000 11 2 no 0.000 0 0
2 26 PRO QG 29 yes 100.0 100.0 3.900 3.901 0.001 17 2 no 0.137 0 0
2 27 LYS QB 92 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
2 27 LYS QD 58 yes 100.0 98.5 0.700 0.711 0.010 13 6 no 0.053 0 0
2 27 LYS QE 113 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 27 LYS QG 87 yes 100.0 100.0 0.398 0.398 0.000 9 6 no 0.000 0 0
2 28 PRO QB 52 yes 100.0 99.9 1.872 1.873 0.001 13 1 no 0.092 0 0
2 28 PRO QD 24 yes 100.0 42.2 1.888 4.468 2.581 19 8 no 0.091 0 0
2 28 PRO QG 77 yes 100.0 99.7 0.464 0.465 0.002 10 1 no 0.103 0 0
2 29 VAL QG 69 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
2 30 ARG QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
2 30 ARG QD 66 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.093 0 0
2 30 ARG QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 31 VAL QG 1 yes 100.0 99.7 9.806 9.840 0.034 43 9 no 0.017 0 0
2 33 LEU QB 17 yes 100.0 94.5 2.273 2.407 0.134 21 5 no 0.048 0 0
2 33 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 26 8 no 0.000 0 0
2 34 ASP QB 44 no 100.0 69.8 0.882 1.264 0.382 14 3 yes 0.725 0 20
2 35 GLU QB 111 no 100.0 77.0 0.952 1.236 0.284 6 2 yes 0.669 0 11
2 35 GLU QG 10 no 95.0 66.5 0.842 1.265 0.423 25 7 yes 0.656 0 14
2 36 LEU QB 40 yes 100.0 100.0 2.203 2.203 0.000 15 5 no 0.000 0 0
2 36 LEU QD 6 no 100.0 0.0 0.000 0.052 0.052 32 10 no 0.562 0 1
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