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 |
|
|
465089 |
2kw4   |
16807 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kw4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 164
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 2.4
_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 0.597
_Stereo_assign_list.Total_e_high_states 210.803
_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 3 ASP QB 100 no 100.0 99.6 2.274 2.282 0.008 20 4 no 0.181 0 0
1 4 ARG QB 64 no 90.0 91.6 0.156 0.170 0.014 27 14 no 0.326 0 0
1 4 ARG QD 130 no 100.0 100.0 0.000 0.000 0.000 15 14 no 0.014 0 0
1 4 ARG QG 32 no 100.0 99.8 0.504 0.504 0.001 33 18 no 0.065 0 0
1 8 ASP QB 90 no 100.0 99.3 0.881 0.887 0.006 22 10 no 0.127 0 0
1 9 VAL QG 5 no 100.0 99.9 15.602 15.616 0.014 53 7 no 0.139 0 0
1 10 TYR QB 157 no 100.0 94.8 0.229 0.241 0.013 8 3 no 0.139 0 0
1 16 VAL QG 26 no 100.0 99.8 8.891 8.908 0.016 34 14 no 0.132 0 0
1 17 ASN QB 36 no 85.0 96.9 0.290 0.299 0.009 32 18 no 0.215 0 0
1 17 ASN QD 128 no 100.0 99.9 3.324 3.328 0.004 15 12 no 0.104 0 0
1 18 GLY QA 146 no 100.0 92.5 0.075 0.081 0.006 10 2 no 0.215 0 0
1 19 GLN QB 50 no 5.0 97.1 0.044 0.045 0.001 29 16 no 0.060 0 0
1 19 GLN QE 107 no 75.0 100.0 0.310 0.310 0.000 20 19 no 0.023 0 0
1 19 GLN QG 69 no 100.0 97.8 0.046 0.047 0.001 26 16 no 0.059 0 0
1 20 TYR QB 109 no 95.0 99.3 0.373 0.375 0.002 19 0 no 0.071 0 0
1 22 TRP QB 70 no 10.0 100.0 0.002 0.002 0.000 25 0 no 0.000 0 0
1 24 TYR QB 24 no 100.0 99.7 0.470 0.471 0.001 34 4 no 0.082 0 0
1 26 PHE QB 142 no 10.0 99.8 0.102 0.102 0.000 11 1 no 0.054 0 0
1 27 VAL QG 2 yes 100.0 100.0 20.413 20.423 0.010 56 21 no 0.117 0 0
1 28 LYS QB 60 no 15.0 96.2 0.002 0.002 0.000 28 21 no 0.033 0 0
1 28 LYS QD 83 no 100.0 100.0 1.982 1.983 0.001 23 22 no 0.047 0 0
1 28 LYS QE 115 no 100.0 0.0 0.000 0.000 0.000 18 18 no 0.000 0 0
1 28 LYS QG 31 no 100.0 94.9 0.058 0.061 0.003 34 25 no 0.117 0 0
1 29 ASP QB 159 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 30 GLY QA 127 no 90.0 99.9 0.928 0.928 0.001 15 6 no 0.049 0 0
1 31 LYS QB 23 no 100.0 93.1 0.048 0.052 0.004 36 26 no 0.095 0 0
1 31 LYS QD 62 no 100.0 0.0 0.000 0.000 0.000 28 24 no 0.020 0 0
1 31 LYS QE 46 no 100.0 0.0 0.000 0.000 0.000 30 24 no 0.002 0 0
1 31 LYS QG 18 no 100.0 96.5 0.233 0.242 0.009 37 28 no 0.094 0 0
1 32 VAL QG 76 no 100.0 100.0 9.072 9.072 0.000 24 4 no 0.018 0 0
1 33 HIS QB 73 no 100.0 100.0 6.797 6.800 0.002 25 8 no 0.095 0 0
1 34 TYR QB 131 no 95.0 93.0 0.028 0.030 0.002 14 4 no 0.140 0 0
1 38 ASP QB 108 no 50.0 100.0 0.106 0.106 0.000 19 0 no 0.011 0 0
1 39 VAL QG 14 no 100.0 99.5 2.488 2.500 0.012 38 11 no 0.135 0 0
1 40 GLY QA 95 no 100.0 99.0 0.088 0.089 0.001 21 4 no 0.068 0 0
1 41 LYS QB 45 no 80.0 100.0 0.020 0.020 0.000 30 22 no 0.000 0 0
1 41 LYS QD 53 no 30.0 100.0 0.176 0.176 0.000 29 23 no 0.007 0 0
1 41 LYS QE 94 no 100.0 0.0 0.000 0.000 0.000 22 22 no 0.000 0 0
1 41 LYS QG 34 no 10.0 72.9 0.001 0.002 0.001 33 23 no 0.065 0 0
1 42 ASN QB 47 no 100.0 96.6 0.000 0.000 0.000 29 9 no 0.019 0 0
1 42 ASN QD 148 no 25.0 100.0 0.013 0.013 0.000 10 8 no 0.000 0 0
1 43 PRO QB 59 no 100.0 96.9 0.040 0.042 0.001 28 16 no 0.034 0 0
1 43 PRO QD 42 no 100.0 100.0 0.001 0.001 0.000 31 17 no 0.034 0 0
1 43 PRO QG 58 no 100.0 46.3 0.012 0.026 0.014 28 16 no 0.145 0 0
1 48 MET QB 49 no 25.0 98.9 0.198 0.201 0.002 29 13 no 0.093 0 0
1 48 MET QG 104 no 65.0 98.0 0.252 0.257 0.005 20 9 no 0.219 0 0
1 49 ARG QB 122 no 100.0 0.0 0.000 0.000 0.000 16 7 no 0.000 0 0
1 49 ARG QG 121 no 100.0 0.0 0.000 0.000 0.000 16 7 no 0.024 0 0
1 51 VAL QG 54 no 100.0 100.0 6.130 6.130 0.000 28 8 no 0.045 0 0
1 53 GLY QA 126 no 5.0 100.0 0.001 0.001 0.000 15 0 no 0.002 0 0
1 55 ILE QG 35 no 100.0 99.6 2.072 2.081 0.009 32 3 no 0.162 0 0
1 59 LEU QB 44 no 100.0 100.0 0.191 0.191 0.000 30 8 no 0.000 0 0
1 59 LEU QD 4 no 100.0 97.2 1.396 1.436 0.041 54 19 no 0.170 0 0
1 60 TYR QB 78 no 100.0 0.0 0.000 0.000 0.000 23 0 no 0.000 0 0
1 62 VAL QG 1 yes 100.0 100.0 27.290 27.293 0.003 73 16 no 0.088 0 0
1 63 LYS QB 11 no 100.0 28.1 0.001 0.004 0.003 40 24 no 0.110 0 0
1 63 LYS QD 6 no 100.0 100.0 3.917 3.917 0.000 45 23 no 0.016 0 0
1 63 LYS QE 77 no 100.0 0.0 0.000 0.000 0.000 24 24 no 0.000 0 0
1 63 LYS QG 33 no 20.0 95.9 0.033 0.035 0.001 33 20 no 0.078 0 0
1 64 LYS QB 135 no 100.0 100.0 0.385 0.385 0.000 13 1 no 0.000 0 0
1 66 SER QB 66 no 100.0 99.8 1.718 1.721 0.003 26 2 no 0.077 0 0
1 67 GLN QB 72 no 95.0 97.5 0.193 0.198 0.005 25 8 no 0.133 0 0
1 67 GLN QE 147 no 100.0 100.0 1.254 1.254 0.000 10 8 no 0.014 0 0
1 67 GLN QG 40 no 100.0 99.5 0.476 0.478 0.002 31 16 no 0.158 0 0
1 68 LEU QB 16 no 100.0 97.6 0.104 0.106 0.003 37 16 no 0.067 0 0
1 68 LEU QD 9 yes 100.0 99.4 1.785 1.796 0.010 41 16 no 0.140 0 0
1 69 GLY QA 145 no 100.0 98.3 0.379 0.386 0.007 10 2 no 0.205 0 0
1 70 VAL QG 3 no 100.0 99.9 18.279 18.298 0.019 55 22 no 0.205 0 0
1 71 LYS QB 57 no 95.0 99.5 0.065 0.066 0.000 28 16 no 0.056 0 0
1 71 LYS QD 37 no 55.0 100.0 0.278 0.279 0.000 32 22 no 0.020 0 0
1 71 LYS QE 114 no 100.0 0.0 0.000 0.000 0.000 18 18 no 0.000 0 0
1 71 LYS QG 17 no 100.0 100.0 0.311 0.311 0.000 37 23 no 0.014 0 0
1 72 ILE QG 75 no 95.0 51.0 0.005 0.009 0.005 24 3 no 0.136 0 0
1 73 ARG QB 56 no 10.0 98.6 0.004 0.004 0.000 28 15 no 0.026 0 0
1 73 ARG QD 129 no 100.0 0.0 0.000 0.000 0.000 15 14 no 0.000 0 0
1 73 ARG QG 92 no 10.0 87.4 0.005 0.005 0.001 22 16 no 0.116 0 0
1 80 GLY QA 164 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.076 0 0
1 81 ILE QG 116 no 100.0 100.0 0.000 0.000 0.000 17 0 no 0.015 0 0
1 83 PHE QB 161 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 84 TRP QB 134 no 15.0 90.2 0.004 0.005 0.000 13 0 no 0.067 0 0
1 87 GLY QA 158 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 88 GLU QB 89 no 55.0 100.0 0.102 0.102 0.000 22 9 no 0.014 0 0
1 88 GLU QG 123 no 15.0 100.0 0.004 0.004 0.000 16 8 no 0.000 0 0
1 89 TRP QB 160 no 45.0 100.0 0.118 0.118 0.000 7 1 no 0.000 0 0
1 90 LYS QB 21 no 100.0 100.0 0.000 0.000 0.000 36 24 no 0.000 0 0
1 90 LYS QD 61 no 100.0 0.0 0.000 0.000 0.000 28 24 no 0.000 0 0
1 90 LYS QE 74 no 15.0 100.0 0.021 0.021 0.000 25 24 no 0.000 0 0
1 90 LYS QG 20 no 75.0 100.0 0.147 0.147 0.000 36 24 no 0.018 0 0
1 92 LYS QB 119 no 50.0 95.7 0.035 0.036 0.002 17 12 no 0.104 0 0
1 92 LYS QD 150 no 15.0 100.0 0.002 0.002 0.000 10 10 no 0.000 0 0
1 92 LYS QE 162 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 92 LYS QG 106 no 100.0 0.0 0.000 0.000 0.000 20 16 no 0.000 0 0
1 97 GLN QB 67 no 80.0 81.8 0.029 0.036 0.006 26 9 no 0.131 0 0
1 97 GLN QE 144 no 100.0 97.1 0.481 0.496 0.014 11 9 no 0.165 0 0
1 97 GLN QG 39 no 90.0 70.9 0.050 0.071 0.021 31 16 no 0.214 0 0
1 99 TYR QB 63 no 100.0 98.0 0.544 0.555 0.011 27 3 no 0.212 0 0
1 101 LYS QB 110 no 100.0 98.8 1.696 1.716 0.021 19 9 no 0.197 0 0
1 101 LYS QD 19 no 50.0 96.1 0.054 0.056 0.002 36 20 no 0.098 0 0
1 101 LYS QE 125 no 100.0 0.0 0.000 0.000 0.000 16 16 no 0.000 0 0
1 101 LYS QG 29 no 95.0 98.8 0.688 0.696 0.008 34 20 no 0.188 0 0
1 102 LEU QB 8 no 100.0 96.2 0.794 0.825 0.031 42 18 no 0.193 0 0
1 102 LEU QD 7 no 100.0 99.9 17.133 17.157 0.023 44 13 no 0.192 0 0
1 104 ASN QB 55 no 100.0 99.9 3.964 3.968 0.004 28 13 no 0.078 0 0
1 104 ASN QD 141 no 100.0 99.8 0.269 0.269 0.001 12 8 no 0.042 0 0
1 105 GLN QB 38 no 100.0 100.0 0.900 0.900 0.000 31 12 no 0.000 0 0
1 105 GLN QE 153 no 100.0 100.0 0.000 0.000 0.000 9 8 no 0.032 0 0
1 105 GLN QG 51 no 100.0 100.0 1.534 1.535 0.000 29 18 no 0.045 0 0
1 106 TYR QB 79 no 100.0 93.7 0.093 0.099 0.006 23 4 no 0.141 0 0
1 107 ARG QB 12 no 95.0 95.4 0.337 0.353 0.016 39 19 no 0.215 0 0
1 107 ARG QD 91 no 25.0 100.0 0.036 0.036 0.000 22 16 no 0.000 0 0
1 107 ARG QG 41 no 100.0 99.9 1.695 1.698 0.002 31 17 no 0.063 0 0
1 108 GLY QA 118 no 25.0 85.6 0.057 0.066 0.010 17 1 no 0.215 0 0
1 109 ILE QG 25 no 100.0 99.5 0.667 0.670 0.004 34 7 no 0.077 0 0
1 110 TYR QB 71 no 100.0 100.0 0.190 0.190 0.000 25 5 no 0.039 0 0
1 111 SER QB 139 no 25.0 94.4 0.031 0.033 0.002 12 0 no 0.102 0 0
1 112 PHE QB 133 no 75.0 100.0 0.144 0.144 0.000 13 0 no 0.000 0 0
1 113 GLU QB 97 no 100.0 99.9 1.664 1.665 0.001 21 8 no 0.097 0 0
1 113 GLU QG 113 no 15.0 100.0 0.001 0.001 0.000 18 8 no 0.000 0 0
1 114 LYS QB 65 no 35.0 100.0 0.001 0.001 0.000 27 17 no 0.000 0 0
1 114 LYS QD 98 no 100.0 0.0 0.000 0.000 0.000 21 19 no 0.000 0 0
1 114 LYS QE 132 no 100.0 0.0 0.000 0.000 0.000 14 14 no 0.000 0 0
1 114 LYS QG 68 no 40.0 100.0 0.061 0.061 0.000 26 14 no 0.000 0 0
1 115 VAL QG 43 no 100.0 99.6 6.182 6.205 0.023 30 2 no 0.248 0 0
1 116 LYS QB 28 no 100.0 100.0 0.000 0.000 0.000 34 20 no 0.053 0 0
1 116 LYS QD 52 no 35.0 100.0 0.177 0.177 0.000 29 22 no 0.009 0 0
1 116 LYS QE 93 no 100.0 0.0 0.000 0.000 0.000 22 22 no 0.000 0 0
1 116 LYS QG 30 no 5.0 8.4 0.000 0.000 0.000 34 24 no 0.028 0 0
1 119 SER QB 156 no 40.0 100.0 0.181 0.181 0.000 8 1 no 0.019 0 0
1 120 GLY QA 155 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 121 ASN QB 112 no 100.0 0.0 0.000 0.000 0.000 18 7 no 0.000 0 0
1 121 ASN QD 143 no 75.0 75.6 0.026 0.034 0.008 11 7 no 0.208 0 0
1 122 GLU QB 88 no 40.0 100.0 0.002 0.002 0.000 22 8 no 0.000 0 0
1 122 GLU QG 96 no 30.0 98.3 0.065 0.066 0.001 21 8 no 0.121 0 0
1 123 PHE QB 120 no 50.0 99.0 0.067 0.068 0.001 16 0 no 0.076 0 0
1 124 ASN QB 103 no 100.0 98.2 1.598 1.628 0.030 20 8 no 0.287 0 0
1 124 ASN QD 163 no 90.0 100.0 0.401 0.401 0.000 5 3 no 0.000 0 0
1 125 ASP QB 117 no 100.0 100.0 1.916 1.916 0.000 17 1 no 0.071 0 0
1 126 TYR QB 99 no 55.0 18.8 0.002 0.013 0.010 20 1 no 0.185 0 0
1 127 VAL QG 13 yes 100.0 99.7 11.045 11.079 0.034 38 8 no 0.182 0 0
1 128 ASP QB 140 no 75.0 99.6 0.463 0.464 0.002 12 1 no 0.111 0 0
1 129 MET QB 85 no 40.0 100.0 0.140 0.140 0.000 22 6 no 0.028 0 0
1 129 MET QG 111 no 90.0 99.9 0.061 0.061 0.000 18 6 no 0.032 0 0
1 130 LYS QB 15 no 100.0 99.7 1.178 1.181 0.003 38 18 no 0.090 0 0
1 130 LYS QD 81 no 100.0 99.9 2.323 2.326 0.003 23 18 no 0.092 0 0
1 130 LYS QE 149 no 100.0 0.0 0.000 0.000 0.000 10 10 no 0.000 0 0
1 130 LYS QG 48 no 100.0 100.0 1.031 1.031 0.000 29 13 no 0.000 0 0
1 132 LYS QB 27 no 100.0 100.0 0.001 0.001 0.000 34 20 no 0.088 0 0
1 132 LYS QD 10 no 100.0 100.0 4.542 4.542 0.000 41 24 no 0.040 0 0
1 132 LYS QE 82 no 35.0 100.0 0.076 0.076 0.000 23 21 no 0.000 0 0
1 132 LYS QG 22 no 90.0 100.0 0.709 0.709 0.000 36 26 no 0.035 0 0
1 133 SER QB 138 no 100.0 100.0 0.000 0.000 0.000 12 0 no 0.019 0 0
1 135 LEU QB 151 no 65.0 100.0 0.351 0.351 0.000 9 2 no 0.052 0 0
1 135 LEU QD 152 no 40.0 99.7 0.346 0.347 0.001 9 4 no 0.097 0 0
1 136 GLY QA 154 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 137 ILE QG 84 no 35.0 98.6 0.069 0.070 0.001 22 1 no 0.134 0 0
1 138 ARG QB 80 no 10.0 95.9 0.032 0.033 0.001 23 12 no 0.087 0 0
1 138 ARG QD 124 no 100.0 0.0 0.000 0.000 0.000 16 14 no 0.000 0 0
1 138 ARG QG 105 no 75.0 99.8 0.551 0.553 0.001 20 14 no 0.069 0 0
1 139 ASP QB 137 no 15.0 95.1 0.001 0.001 0.000 12 0 no 0.030 0 0
1 140 LEU QB 87 no 30.0 66.8 0.001 0.001 0.000 22 8 no 0.053 0 0
1 140 LEU QD 86 no 95.0 97.7 0.319 0.327 0.008 22 8 no 0.201 0 0
1 141 GLU QB 102 no 10.0 65.9 0.005 0.008 0.003 20 8 no 0.193 0 0
1 141 GLU QG 101 no 50.0 47.7 0.001 0.002 0.001 20 8 no 0.125 0 0
1 142 HIS QB 136 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
stop_
save_
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