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 |
|
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485889 |
2khn   |
16250 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2khn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 150
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.7
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 2.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3.328
_Stereo_assign_list.Total_e_high_states 39.282
_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 15 PRO QG 147 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.207 0 0
1 17 PRO QB 149 no 100.0 0.0 0.000 0.699 0.699 2 2 no 0.004 0 0
1 17 PRO QD 70 no 0.0 0.0 0.000 0.011 0.011 6 0 no 0.200 0 0
1 18 PHE QD 85 no 75.0 90.8 9.167 10.091 0.924 5 2 yes 2.256 7 9
1 21 SER QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LEU QB 113 no 0.0 0.0 0.000 0.011 0.011 4 0 no 0.363 0 0
1 22 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 ASP QB 68 no 100.0 0.0 0.000 0.021 0.021 6 0 no 0.309 0 0
1 25 TRP QB 56 no 100.0 100.0 0.028 0.028 0.000 7 3 no 0.338 0 0
1 27 ILE QG 18 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.077 0 0
1 30 GLU QB 112 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.172 0 0
1 30 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 GLU QB 8 no 100.0 0.0 0.000 0.007 0.007 18 4 no 0.123 0 0
1 31 GLU QG 12 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.034 0 0
1 32 ARG QB 66 no 50.0 95.7 0.403 0.421 0.018 6 0 no 0.232 0 0
1 34 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 34 LYS QD 65 no 0.0 0.0 0.000 0.008 0.008 6 0 no 0.250 0 0
1 34 LYS QE 35 no 100.0 0.0 0.000 0.001 0.001 10 8 no 0.102 0 0
1 34 LYS QG 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 HIS QB 145 no 100.0 0.0 0.000 0.016 0.016 2 0 no 0.164 0 0
1 36 ASP QB 40 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.117 0 0
1 37 GLN QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 GLN QG 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 GLN QB 73 no 90.0 98.5 0.100 0.101 0.002 6 2 no 0.115 0 0
1 38 GLN QE 79 no 0.0 0.0 0.000 0.003 0.003 6 6 no 0.115 0 0
1 38 GLN QG 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 PHE QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 39 PHE QD 142 no 45.0 100.0 0.015 0.015 0.000 2 0 no 0.000 0 0
1 39 PHE QE 32 no 100.0 100.0 13.079 13.081 0.002 10 7 no 0.067 0 0
1 40 HIS QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.079 0 0
1 41 SER QB 107 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.102 0 0
1 42 LEU QB 64 no 40.0 91.1 0.002 0.002 0.000 6 0 no 0.048 0 0
1 42 LEU QD 3 no 80.0 99.9 2.154 2.155 0.001 33 12 no 0.148 0 0
1 43 LYS QB 118 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 43 LYS QD 106 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.186 0 0
1 43 LYS QE 117 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 43 LYS QG 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 PRO QB 11 no 95.0 99.7 0.253 0.254 0.001 14 4 no 0.055 0 0
1 44 PRO QD 105 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.149 0 0
1 44 PRO QG 28 no 100.0 0.0 0.000 0.005 0.005 10 2 no 0.159 0 0
1 45 ILE QG 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 SER QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 GLY QA 148 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 48 PHE QB 103 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.081 0 0
1 48 PHE QD 102 no 70.0 88.5 0.040 0.045 0.005 4 0 no 0.751 0 2
1 48 PHE QE 150 yes 100.0 99.9 0.230 0.230 0.000 1 0 no 0.052 0 0
1 49 ILE QG 34 no 100.0 0.0 0.000 0.001 0.001 10 8 no 0.067 0 0
1 51 GLY QA 139 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.122 0 0
1 52 ASP QB 63 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.103 0 0
1 53 GLN QB 31 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.082 0 0
1 53 GLN QE 116 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 53 GLN QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 ARG QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 ARG QD 62 no 0.0 0.0 0.000 0.005 0.005 6 0 no 0.268 0 0
1 55 ARG QG 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ASN QB 61 no 50.0 98.9 0.081 0.082 0.001 6 0 no 0.093 0 0
1 57 PHE QB 21 no 95.0 100.0 0.479 0.479 0.000 11 4 no 0.047 0 0
1 57 PHE QD 84 no 55.0 50.9 0.001 0.001 0.001 5 2 no 0.082 0 0
1 57 PHE QE 121 no 55.0 24.1 0.378 1.570 1.192 3 1 yes 1.691 9 9
1 58 PHE QB 43 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 58 PHE QD 55 no 65.0 34.0 0.085 0.252 0.166 7 0 yes 1.230 1 5
1 59 PHE QB 60 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.076 0 0
1 59 PHE QD 83 no 40.0 99.7 0.194 0.194 0.001 5 2 no 0.053 0 0
1 60 GLN QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 GLN QG 137 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.099 0 0
1 61 SER QB 30 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.045 0 0
1 63 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 63 LEU QD 2 no 100.0 99.7 0.139 0.139 0.000 35 12 no 0.051 0 0
1 64 PRO QB 22 no 45.0 100.0 0.060 0.060 0.000 11 7 no 0.000 0 0
1 64 PRO QD 14 no 100.0 0.0 0.000 0.000 0.000 14 10 no 0.000 0 0
1 64 PRO QG 72 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 65 GLN QB 77 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 65 GLN QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.067 0 0
1 66 PRO QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 PRO QD 17 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 66 PRO QG 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 VAL QG 1 no 95.0 100.0 0.254 0.254 0.000 39 17 no 0.000 0 0
1 68 LEU QB 39 no 100.0 98.8 0.414 0.419 0.005 8 0 no 0.117 0 0
1 68 LEU QD 5 no 20.0 100.0 0.224 0.224 0.000 29 4 no 0.041 0 0
1 70 GLN QB 42 no 100.0 0.0 0.000 0.007 0.007 8 2 no 0.182 0 0
1 70 GLN QE 115 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.095 0 0
1 70 GLN QG 27 no 0.0 0.0 0.000 0.012 0.012 10 2 no 0.200 0 0
1 71 ILE QG 13 no 100.0 0.0 0.000 0.008 0.008 14 8 no 0.151 0 0
1 72 TRP QB 36 no 100.0 100.0 0.727 0.727 0.000 9 0 no 0.038 0 0
1 74 LEU QB 38 no 90.0 93.9 0.074 0.078 0.005 8 0 no 0.140 0 0
1 74 LEU QD 4 no 100.0 100.0 5.540 5.541 0.001 31 8 no 0.098 0 0
1 76 ASP QB 97 no 100.0 0.0 0.000 0.028 0.028 4 0 no 0.238 0 0
1 77 MET QB 81 no 85.0 96.5 0.063 0.065 0.002 5 0 no 0.135 0 0
1 77 MET QG 59 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.117 0 0
1 78 ASN QB 96 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.106 0 0
1 79 ASN QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 80 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 GLY QA 80 no 100.0 60.7 0.001 0.001 0.000 5 0 no 0.080 0 0
1 82 ARG QB 134 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.160 0 0
1 82 ARG QD 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 ARG QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 83 MET QB 10 no 100.0 0.0 0.000 0.002 0.002 14 4 no 0.094 0 0
1 83 MET QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 ASP QB 51 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.127 0 0
1 85 GLN QB 50 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 85 GLN QE 33 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.038 0 0
1 85 GLN QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 87 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.081 0 0
1 87 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.059 0 0
1 88 PHE QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 88 PHE QD 120 no 95.0 99.9 0.065 0.065 0.000 3 0 no 0.730 0 2
1 90 ILE QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 MET QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 LEU QB 47 no 100.0 0.0 0.000 0.010 0.010 8 4 no 0.151 0 0
1 94 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 95 ILE QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 LYS QB 89 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.181 0 0
1 96 LYS QD 57 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.071 0 0
1 96 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.021 0 0
1 97 LEU QD 6 no 50.0 99.9 0.079 0.079 0.000 28 6 no 0.029 0 0
1 98 LYS QB 9 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
1 98 LYS QD 45 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.121 0 0
1 98 LYS QE 19 no 100.0 0.0 0.000 0.009 0.009 12 10 no 0.250 0 0
1 98 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 99 LEU QB 54 no 95.0 99.1 0.596 0.601 0.005 7 0 no 0.158 0 0
1 99 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 100 GLN QB 71 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.020 0 0
1 100 GLN QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 TYR QB 16 no 0.0 0.0 0.000 0.015 0.015 12 8 no 0.235 0 0
1 105 PRO QB 119 no 100.0 100.0 0.772 0.772 0.000 3 0 no 0.025 0 0
1 105 PRO QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 SER QB 87 no 100.0 0.0 0.000 0.022 0.022 4 0 no 0.234 0 0
1 108 LEU QB 114 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 108 LEU QD 20 no 20.0 99.3 0.023 0.023 0.000 11 4 no 0.046 0 0
1 110 PRO QB 128 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.077 0 0
1 110 PRO QD 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 PRO QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 VAL QG 7 no 60.0 99.0 0.131 0.132 0.001 27 7 no 0.131 0 0
1 112 MET QB 41 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.022 0 0
1 112 MET QG 29 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.131 0 0
1 113 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 113 LYS QD 24 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.189 0 0
1 113 LYS QE 75 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.055 0 0
1 113 LYS QG 23 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.080 0 0
1 114 GLN QB 86 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.127 0 0
1 114 GLN QG 26 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.079 0 0
1 115 GLN QB 82 no 35.0 94.6 0.104 0.110 0.006 5 2 no 0.290 0 0
1 115 GLN QG 74 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.155 0 0
1 116 PRO QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 PRO QD 53 no 100.0 0.0 0.000 0.001 0.001 8 6 no 0.155 0 0
1 116 PRO QG 124 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.193 0 0
1 117 VAL QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 ILE QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
stop_
save_
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