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 |
|
|
634856 |
6c44   |
30397 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6c44
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 162
_Stereo_assign_list.Swap_count 24
_Stereo_assign_list.Swap_percentage 14.8
_Stereo_assign_list.Deassign_count 30
_Stereo_assign_list.Deassign_percentage 18.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 13.798
_Stereo_assign_list.Total_e_high_states 214.277
_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 36 GLY QA 46 no 95.0 95.2 2.172 2.280 0.109 7 2 no 0.970 0 2
1 39 LEU QD 28 no 100.0 98.2 6.882 7.011 0.129 11 3 yes 1.071 1 4
1 40 GLY QA 156 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 41 HIS QB 18 no 15.0 31.5 0.033 0.103 0.071 12 2 no 0.612 0 3
1 43 PRO QB 155 no 100.0 100.0 0.020 0.020 0.000 1 0 no 0.204 0 0
1 43 PRO QG 154 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 44 ILE QG 68 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.087 0 0
1 45 ARG QB 80 no 100.0 98.1 0.269 0.274 0.005 4 1 no 0.170 0 0
1 45 ARG QD 134 no 45.0 47.7 0.081 0.170 0.089 2 1 no 0.594 0 3
1 46 MET QB 67 no 90.0 74.9 0.145 0.193 0.048 5 0 no 0.711 0 2
1 46 MET QG 66 no 60.0 38.2 0.174 0.456 0.282 5 0 yes 1.762 2 5
1 47 VAL QG 58 no 100.0 100.0 12.903 12.906 0.003 6 1 no 0.136 0 0
1 48 LEU QB 94 no 30.0 99.6 0.005 0.005 0.000 3 1 no 0.021 0 0
1 50 ILE QG 133 no 65.0 65.8 0.173 0.262 0.090 2 1 no 0.223 0 0
1 51 LEU QB 50 yes 100.0 100.0 0.120 0.120 0.000 7 4 no 0.000 0 0
1 51 LEU QD 2 no 100.0 100.0 8.276 8.279 0.002 21 5 no 0.076 0 0
1 53 PHE QB 72 no 100.0 80.1 0.072 0.090 0.018 5 1 yes 1.339 1 1
1 54 LEU QB 162 no 100.0 100.0 0.832 0.832 0.000 1 1 no 0.036 0 0
1 54 LEU QD 65 no 100.0 100.0 9.286 9.287 0.001 5 0 no 0.061 0 0
1 55 ARG QB 44 yes 95.0 99.9 2.017 2.020 0.003 7 1 no 0.214 0 0
1 55 ARG QD 116 yes 75.0 86.3 0.794 0.921 0.126 2 0 yes 1.128 1 4
1 55 ARG QG 115 no 85.0 51.0 0.160 0.315 0.154 2 0 no 0.793 0 6
1 56 PHE QB 38 no 95.0 99.7 1.895 1.900 0.005 8 0 no 0.225 0 0
1 59 ILE QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LYS QB 153 no 40.0 76.7 0.042 0.055 0.013 1 0 no 0.337 0 0
1 60 LYS QE 132 yes 90.0 78.8 0.226 0.287 0.061 2 1 yes 1.024 1 1
1 60 LYS QG 93 no 50.0 32.5 0.079 0.242 0.164 3 1 yes 1.327 1 4
1 61 PRO QB 78 no 100.0 100.0 1.448 1.448 0.000 4 0 no 0.032 0 0
1 61 PRO QD 152 yes 100.0 100.0 0.325 0.325 0.000 1 0 no 0.020 0 0
1 61 PRO QG 92 no 85.0 89.2 0.008 0.009 0.001 3 1 no 0.300 0 0
1 63 LEU QB 71 no 100.0 100.0 0.033 0.033 0.000 5 1 no 0.190 0 0
1 63 LEU QD 131 no 85.0 100.0 1.373 1.373 0.000 2 1 no 0.061 0 0
1 64 GLY QA 40 no 100.0 100.0 0.837 0.837 0.000 8 2 no 0.000 0 0
1 65 LEU QB 151 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 65 LEU QD 130 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 66 ILE QG 54 no 100.0 99.8 1.923 1.926 0.004 6 0 no 0.090 0 0
1 67 ASN QB 6 yes 100.0 87.1 0.284 0.327 0.042 16 3 no 0.448 0 0
1 68 ARG QB 150 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 68 ARG QD 91 no 35.0 23.4 0.283 1.207 0.924 3 1 yes 1.711 10 14
1 68 ARG QG 96 no 50.0 24.0 0.064 0.269 0.204 3 2 no 0.943 0 2
1 69 TRP QB 34 no 85.0 99.6 0.214 0.215 0.001 9 2 no 0.070 0 0
1 70 GLY QA 113 no 90.0 89.3 0.082 0.092 0.010 2 0 no 0.558 0 1
1 71 SER QB 27 no 30.0 54.8 0.250 0.457 0.207 11 3 yes 1.569 2 2
1 72 VAL QG 26 no 100.0 99.6 16.059 16.132 0.072 11 3 no 0.090 0 0
1 73 GLY QA 129 no 35.0 100.0 0.026 0.026 0.000 2 1 no 0.000 0 0
1 74 LYS QB 112 yes 100.0 99.9 0.381 0.381 0.000 2 0 no 0.041 0 0
1 74 LYS QD 74 no 35.0 13.2 0.024 0.178 0.154 5 3 no 0.676 0 1
1 74 LYS QE 111 no 90.0 99.3 0.013 0.013 0.000 2 0 no 0.303 0 0
1 74 LYS QG 57 no 45.0 47.3 0.189 0.400 0.211 6 1 yes 1.205 1 5
1 75 LYS QB 110 no 100.0 99.8 0.386 0.387 0.001 2 0 no 0.089 0 0
1 75 LYS QD 149 yes 100.0 99.6 0.163 0.164 0.001 1 0 no 0.080 0 0
1 75 LYS QE 82 no 50.0 62.0 0.624 1.006 0.382 4 4 no 0.711 0 4
1 75 LYS QG 128 no 85.0 21.6 0.075 0.347 0.272 2 1 no 0.698 0 1
1 76 GLU QB 127 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 76 GLU QG 8 no 90.0 82.9 1.013 1.221 0.208 15 2 yes 1.118 1 6
1 78 MET QB 4 yes 100.0 100.0 1.217 1.217 0.000 17 3 no 0.000 0 0
1 78 MET QG 25 yes 85.0 80.0 0.560 0.700 0.140 11 3 no 0.893 0 5
1 79 GLU QB 30 no 100.0 99.9 1.603 1.605 0.002 10 2 no 0.102 0 0
1 79 GLU QG 10 yes 75.0 62.4 1.168 1.871 0.703 15 8 yes 1.385 3 19
1 80 ILE QG 20 yes 100.0 100.0 0.318 0.318 0.000 11 2 no 0.000 0 0
1 81 ILE QG 37 no 100.0 100.0 3.610 3.610 0.000 8 0 no 0.022 0 0
1 84 PHE QB 148 no 100.0 100.0 0.786 0.786 0.000 1 0 no 0.000 0 0
1 85 LYS QB 86 no 100.0 100.0 0.070 0.070 0.000 3 0 no 0.382 0 0
1 85 LYS QD 126 no 100.0 100.0 0.052 0.052 0.000 2 1 no 0.000 0 0
1 85 LYS QE 32 no 50.0 66.7 0.026 0.038 0.013 10 7 no 0.454 0 0
1 85 LYS QG 161 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 86 LYS QG 109 no 80.0 47.9 0.005 0.010 0.005 2 0 no 0.251 0 0
1 88 LEU QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 LEU QD 12 no 100.0 99.9 10.695 10.707 0.013 15 11 no 0.279 0 0
1 92 LEU QB 107 no 100.0 100.0 0.015 0.015 0.000 2 0 no 0.408 0 0
1 92 LEU QD 42 no 100.0 99.9 2.929 2.933 0.003 8 5 no 0.239 0 0
1 93 ARG QB 48 no 70.0 91.1 1.779 1.953 0.174 7 3 yes 1.607 18 29
1 93 ARG QD 60 no 75.0 36.2 0.117 0.325 0.207 6 3 yes 1.079 1 2
1 93 ARG QG 160 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 94 ILE QG 53 no 100.0 100.0 0.001 0.001 0.000 6 0 no 0.126 0 0
1 95 ILE QG 14 no 100.0 100.0 1.653 1.653 0.000 13 1 no 0.028 0 0
1 96 ASN QB 16 no 55.0 67.1 0.662 0.986 0.324 13 3 yes 1.306 10 17
1 99 LYS QB 77 no 40.0 16.1 0.237 1.472 1.235 4 0 yes 1.818 11 15
1 100 GLU QG 147 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 101 LYS QB 85 no 95.0 93.6 0.027 0.029 0.002 3 0 no 0.742 0 1
1 104 ARG QB 146 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 36 GLY QA 45 no 95.0 95.2 2.167 2.276 0.109 7 2 no 0.975 0 2
2 39 LEU QD 24 no 100.0 98.1 6.872 7.001 0.130 11 3 yes 1.077 1 4
2 40 GLY QA 145 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 41 HIS QB 17 no 15.0 31.5 0.033 0.103 0.071 12 2 no 0.610 0 3
2 43 PRO QB 144 no 100.0 100.0 0.020 0.020 0.000 1 0 no 0.204 0 0
2 43 PRO QG 143 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 44 ILE QG 64 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.081 0 0
2 45 ARG QB 79 no 100.0 98.1 0.269 0.274 0.005 4 1 no 0.173 0 0
2 45 ARG QD 125 no 45.0 47.9 0.082 0.171 0.089 2 1 no 0.596 0 3
2 46 MET QB 63 no 90.0 75.0 0.144 0.193 0.048 5 0 no 0.710 0 2
2 46 MET QG 62 no 60.0 36.5 0.162 0.445 0.282 5 0 yes 1.758 2 5
2 47 VAL QG 56 no 100.0 100.0 12.902 12.905 0.003 6 1 no 0.138 0 0
2 48 LEU QB 90 no 35.0 99.3 0.005 0.005 0.000 3 1 no 0.028 0 0
2 50 ILE QG 124 no 65.0 65.9 0.172 0.261 0.089 2 1 no 0.221 0 0
2 51 LEU QB 49 yes 100.0 100.0 0.120 0.120 0.000 7 4 no 0.000 0 0
2 51 LEU QD 1 no 100.0 100.0 8.275 8.277 0.002 21 5 no 0.077 0 0
2 53 PHE QB 70 no 100.0 80.1 0.071 0.089 0.018 5 1 yes 1.335 1 1
2 54 LEU QB 159 no 100.0 100.0 0.831 0.831 0.000 1 1 no 0.039 0 0
2 54 LEU QD 61 no 100.0 100.0 9.277 9.278 0.001 5 0 no 0.061 0 0
2 55 ARG QB 43 yes 95.0 99.9 2.018 2.021 0.003 7 1 no 0.213 0 0
2 55 ARG QD 106 yes 75.0 86.2 0.793 0.920 0.127 2 0 yes 1.131 1 4
2 55 ARG QG 105 no 85.0 51.1 0.161 0.315 0.154 2 0 no 0.789 0 6
2 56 PHE QB 36 no 95.0 99.7 1.893 1.898 0.005 8 0 no 0.229 0 0
2 59 ILE QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 60 LYS QB 142 no 40.0 76.7 0.043 0.056 0.013 1 0 no 0.338 0 0
2 60 LYS QE 123 yes 90.0 78.7 0.228 0.289 0.062 2 1 yes 1.032 1 1
2 60 LYS QG 89 no 50.0 33.0 0.080 0.243 0.163 3 1 yes 1.331 1 4
2 61 PRO QB 76 no 100.0 100.0 1.449 1.449 0.000 4 0 no 0.031 0 0
2 61 PRO QD 141 yes 100.0 100.0 0.325 0.325 0.000 1 0 no 0.021 0 0
2 61 PRO QG 88 no 85.0 89.2 0.008 0.009 0.001 3 1 no 0.300 0 0
2 63 LEU QB 69 no 100.0 100.0 0.033 0.033 0.000 5 1 no 0.189 0 0
2 63 LEU QD 122 no 85.0 100.0 1.374 1.374 0.000 2 1 no 0.064 0 0
2 64 GLY QA 39 no 100.0 100.0 0.834 0.834 0.000 8 2 no 0.000 0 0
2 65 LEU QB 140 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 65 LEU QD 121 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 66 ILE QG 52 no 100.0 99.8 1.922 1.926 0.004 6 0 no 0.089 0 0
2 67 ASN QB 5 yes 100.0 86.9 0.284 0.327 0.043 16 3 no 0.449 0 0
2 68 ARG QB 139 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 68 ARG QD 87 no 35.0 23.6 0.285 1.208 0.923 3 1 yes 1.709 10 14
2 68 ARG QG 95 no 50.0 24.5 0.066 0.268 0.203 3 2 no 0.940 0 2
2 69 TRP QB 33 no 85.0 99.6 0.214 0.215 0.001 9 2 no 0.072 0 0
2 70 GLY QA 103 no 90.0 89.6 0.079 0.089 0.009 2 0 no 0.529 0 1
2 71 SER QB 23 no 30.0 55.1 0.252 0.457 0.205 11 3 yes 1.564 2 2
2 72 VAL QG 22 no 100.0 99.5 16.054 16.128 0.074 11 3 no 0.093 0 0
2 73 GLY QA 120 no 35.0 100.0 0.026 0.026 0.000 2 1 no 0.000 0 0
2 74 LYS QB 102 yes 100.0 99.9 0.384 0.384 0.000 2 0 no 0.042 0 0
2 74 LYS QD 73 no 35.0 13.1 0.024 0.180 0.157 5 3 no 0.663 0 1
2 74 LYS QE 101 no 90.0 99.4 0.013 0.013 0.000 2 0 no 0.303 0 0
2 74 LYS QG 55 no 45.0 47.3 0.190 0.400 0.211 6 1 yes 1.210 1 5
2 75 LYS QB 100 no 100.0 99.8 0.386 0.387 0.001 2 0 no 0.092 0 0
2 75 LYS QD 138 yes 100.0 99.6 0.163 0.163 0.001 1 0 no 0.079 0 0
2 75 LYS QE 81 no 50.0 61.2 0.614 1.003 0.389 4 4 no 0.716 0 4
2 75 LYS QG 119 no 85.0 21.3 0.074 0.348 0.273 2 1 no 0.698 0 1
2 76 GLU QB 118 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 76 GLU QG 7 no 90.0 82.8 1.012 1.222 0.210 15 2 yes 1.133 1 6
2 78 MET QB 3 yes 100.0 100.0 1.219 1.219 0.000 17 3 no 0.002 0 0
2 78 MET QG 21 yes 85.0 79.6 0.558 0.701 0.143 11 3 no 0.910 0 5
2 79 GLU QB 29 no 100.0 99.9 1.606 1.608 0.002 10 2 no 0.101 0 0
2 79 GLU QG 9 yes 75.0 62.0 1.161 1.871 0.711 15 8 yes 1.398 3 19
2 80 ILE QG 19 yes 100.0 100.0 0.318 0.318 0.000 11 2 no 0.000 0 0
2 81 ILE QG 35 no 100.0 100.0 3.612 3.612 0.000 8 0 no 0.023 0 0
2 84 PHE QB 137 no 100.0 100.0 0.786 0.786 0.000 1 0 no 0.000 0 0
2 85 LYS QB 84 no 100.0 100.0 0.069 0.069 0.000 3 0 no 0.381 0 0
2 85 LYS QD 117 no 100.0 100.0 0.052 0.052 0.000 2 1 no 0.000 0 0
2 85 LYS QE 31 no 50.0 66.4 0.025 0.038 0.013 10 7 no 0.446 0 0
2 85 LYS QG 158 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 86 LYS QG 99 no 80.0 47.1 0.004 0.010 0.005 2 0 no 0.250 0 0
2 88 LEU QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 88 LEU QD 11 no 100.0 99.9 10.699 10.711 0.012 15 11 no 0.279 0 0
2 92 LEU QB 97 no 100.0 100.0 0.015 0.015 0.000 2 0 no 0.403 0 0
2 92 LEU QD 41 no 100.0 99.9 2.929 2.932 0.003 8 5 no 0.233 0 0
2 93 ARG QB 47 no 70.0 91.1 1.781 1.955 0.174 7 3 yes 1.609 18 29
2 93 ARG QD 59 no 75.0 36.0 0.117 0.325 0.208 6 3 yes 1.085 1 2
2 93 ARG QG 157 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 94 ILE QG 51 no 100.0 100.0 0.001 0.001 0.000 6 0 no 0.119 0 0
2 95 ILE QG 13 no 100.0 100.0 1.656 1.656 0.000 13 1 no 0.021 0 0
2 96 ASN QB 15 no 55.0 66.8 0.658 0.986 0.328 13 3 yes 1.306 10 17
2 99 LYS QB 75 no 40.0 16.4 0.242 1.475 1.233 4 0 yes 1.820 11 15
2 100 GLU QG 136 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 101 LYS QB 83 no 90.0 93.9 0.028 0.030 0.002 3 0 no 0.749 0 1
2 104 ARG QB 135 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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