NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
604860 |
2n04   |
25514 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n04
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 142
_Stereo_assign_list.Swap_count 40
_Stereo_assign_list.Swap_percentage 28.2
_Stereo_assign_list.Deassign_count 23
_Stereo_assign_list.Deassign_percentage 16.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 39.569
_Stereo_assign_list.Total_e_high_states 540.147
_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 8 ASP QB 119 no 55.0 29.0 0.009 0.032 0.023 4 0 no 0.242 0 0
1 9 GLN QB 79 no 70.0 55.6 0.645 1.159 0.515 11 1 yes 1.279 14 28
1 9 GLN QE 129 no 20.0 100.0 0.004 0.004 0.000 2 0 no 0.000 0 0
1 10 ARG QB 113 no 100.0 94.7 0.689 0.727 0.038 5 1 no 0.355 0 0
1 10 ARG QD 140 no 40.0 48.0 0.128 0.267 0.139 1 0 no 0.941 0 4
1 10 ARG QG 139 yes 85.0 80.6 0.817 1.014 0.197 1 0 yes 1.101 3 3
1 11 GLN QB 106 no 100.0 96.0 1.098 1.143 0.046 7 4 no 0.191 0 0
1 11 GLN QE 102 no 100.0 98.7 0.497 0.503 0.007 7 1 no 0.170 0 0
1 11 GLN QG 95 no 55.0 13.9 0.310 2.238 1.928 8 4 yes 1.385 19 35
1 12 ARG QB 94 no 100.0 94.9 0.283 0.298 0.015 8 2 no 0.270 0 0
1 12 ARG QG 138 no 100.0 100.0 0.319 0.319 0.000 1 0 no 0.025 0 0
1 13 SER QB 107 no 40.0 7.6 0.016 0.211 0.195 6 0 no 0.447 0 0
1 14 LEU QB 56 no 100.0 85.8 0.184 0.215 0.031 18 8 no 0.317 0 0
1 14 LEU QD 4 no 95.0 92.8 10.972 11.823 0.851 49 17 yes 1.748 4 10
1 17 SER QB 52 no 55.0 31.0 0.222 0.717 0.495 18 4 yes 1.296 6 11
1 18 GLY QA 38 yes 100.0 98.3 0.574 0.584 0.010 21 5 no 0.130 0 0
1 19 GLU QB 84 yes 100.0 100.0 1.233 1.233 0.000 11 4 no 0.034 0 0
1 19 GLU QG 55 no 85.0 55.9 0.992 1.775 0.783 18 7 yes 1.263 2 3
1 20 SER QB 88 no 60.0 32.3 0.030 0.092 0.063 9 0 no 0.435 0 0
1 21 LEU QB 30 yes 100.0 99.8 0.789 0.791 0.002 23 10 no 0.069 0 0
1 21 LEU QD 2 no 100.0 99.7 32.542 32.627 0.086 57 27 no 0.276 0 0
1 22 TYR QB 125 no 95.0 99.6 0.009 0.009 0.000 3 0 no 0.123 0 0
1 24 VAL QG 7 no 100.0 99.7 25.472 25.543 0.071 47 15 no 0.352 0 0
1 25 LEU QB 133 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 25 LEU QD 5 no 100.0 99.5 21.934 22.035 0.101 49 20 no 0.352 0 0
1 26 GLY QA 86 yes 100.0 100.0 1.288 1.288 0.000 10 3 no 0.000 0 0
1 27 LEU QB 46 no 100.0 99.5 2.763 2.777 0.014 20 8 no 0.126 0 0
1 27 LEU QD 8 no 100.0 96.2 49.131 51.080 1.949 41 14 no 0.186 0 0
1 28 ASP QB 50 yes 85.0 55.7 1.316 2.363 1.047 19 6 no 0.962 0 9
1 29 LYS QB 127 yes 100.0 98.7 0.707 0.717 0.009 3 1 no 0.141 0 0
1 29 LYS QD 137 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 LYS QE 93 no 60.0 59.7 1.627 2.724 1.097 8 2 yes 1.481 12 36
1 29 LYS QG 99 yes 100.0 96.0 7.498 7.807 0.310 8 5 no 0.657 0 3
1 30 ASN QB 109 yes 100.0 100.0 0.623 0.623 0.000 6 2 no 0.000 0 0
1 30 ASN QD 58 yes 100.0 74.5 5.402 7.246 1.845 17 6 no 0.495 0 0
1 34 ASP QB 101 yes 85.0 48.2 0.413 0.857 0.444 7 0 yes 1.137 5 9
1 37 LYS QB 142 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 37 LYS QD 132 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 37 LYS QG 121 no 100.0 100.0 1.069 1.069 0.000 4 2 no 0.032 0 0
1 38 LYS QB 108 no 100.0 100.0 1.618 1.618 0.000 6 2 no 0.035 0 0
1 38 LYS QD 120 no 100.0 99.6 0.814 0.818 0.004 4 2 no 0.117 0 0
1 38 LYS QG 64 yes 100.0 99.3 0.496 0.500 0.004 15 2 no 0.117 0 0
1 39 SER QB 39 no 100.0 98.6 0.690 0.700 0.010 21 6 no 0.105 0 0
1 40 TYR QB 105 no 45.0 100.0 0.018 0.018 0.000 7 2 no 0.000 0 0
1 41 ARG QB 73 no 70.0 55.4 0.173 0.313 0.140 14 5 no 0.169 0 0
1 41 ARG QG 49 yes 100.0 92.8 1.703 1.836 0.133 19 6 no 0.469 0 0
1 42 LYS QB 130 yes 100.0 100.0 0.381 0.381 0.000 2 1 no 0.000 0 0
1 42 LYS QE 136 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 42 LYS QG 71 no 100.0 100.0 0.001 0.001 0.000 14 2 no 0.095 0 0
1 43 LEU QB 66 no 60.0 47.9 1.082 2.262 1.179 15 6 yes 1.460 16 16
1 43 LEU QD 10 no 100.0 99.2 22.067 22.244 0.176 37 12 no 0.374 0 0
1 45 LEU QB 72 yes 100.0 100.0 0.776 0.776 0.000 14 5 no 0.028 0 0
1 45 LEU QD 15 no 100.0 92.9 14.083 15.167 1.084 29 8 no 0.127 0 0
1 46 LYS QB 100 no 100.0 79.0 0.237 0.300 0.063 8 6 no 0.476 0 0
1 46 LYS QD 35 no 65.0 29.9 0.060 0.201 0.141 22 9 no 0.711 0 2
1 46 LYS QE 83 no 65.0 70.6 0.683 0.967 0.284 11 4 yes 1.099 3 31
1 46 LYS QG 116 no 20.0 15.1 0.048 0.317 0.269 5 3 no 0.470 0 0
1 47 TYR QB 21 no 100.0 99.9 0.630 0.631 0.001 25 6 no 0.080 0 0
1 48 HIS QB 28 no 45.0 49.9 0.120 0.240 0.120 24 12 yes 1.397 2 2
1 49 PRO QB 45 no 100.0 99.8 3.470 3.476 0.006 20 8 no 0.111 0 0
1 49 PRO QD 23 yes 100.0 99.0 0.621 0.627 0.006 25 15 no 0.028 0 0
1 49 PRO QG 91 no 100.0 99.9 5.769 5.777 0.008 9 3 no 0.156 0 0
1 50 ASP QB 117 no 100.0 99.9 1.116 1.118 0.001 5 4 no 0.000 0 0
1 51 LYS QB 61 no 100.0 84.7 2.370 2.799 0.430 17 9 yes 0.741 0 10
1 51 LYS QD 124 no 50.0 79.4 0.250 0.315 0.065 4 4 no 0.515 0 1
1 51 LYS QG 37 no 100.0 99.6 4.244 4.260 0.015 22 10 no 0.157 0 0
1 52 ASN QB 19 no 100.0 34.8 1.241 3.562 2.321 27 20 no 0.405 0 0
1 52 ASN QD 12 no 100.0 94.4 2.883 3.052 0.170 32 16 no 0.515 0 1
1 53 PRO QB 60 no 100.0 97.7 1.526 1.562 0.036 17 8 no 0.073 0 0
1 53 PRO QD 22 yes 100.0 96.4 1.476 1.530 0.055 25 9 no 0.152 0 0
1 53 PRO QG 123 yes 100.0 99.8 1.122 1.124 0.002 4 4 no 0.077 0 0
1 54 ASP QB 75 no 65.0 10.4 0.164 1.576 1.412 13 6 no 0.433 0 0
1 55 ASN QB 43 yes 100.0 98.2 1.033 1.052 0.019 21 12 no 0.224 0 0
1 55 ASN QD 57 yes 100.0 65.1 1.727 2.654 0.927 18 9 yes 1.342 2 23
1 56 PRO QB 36 no 100.0 99.3 1.850 1.863 0.013 22 10 no 0.398 0 0
1 56 PRO QD 27 yes 100.0 98.5 0.771 0.783 0.012 24 12 no 0.136 0 0
1 56 PRO QG 67 yes 100.0 99.3 2.495 2.513 0.018 15 7 no 0.198 0 0
1 57 GLU QB 98 no 90.0 92.0 4.239 4.605 0.366 8 5 yes 1.003 1 4
1 57 GLU QG 90 no 90.0 40.2 0.069 0.172 0.103 9 3 no 0.889 0 3
1 60 ASP QB 70 no 100.0 98.5 1.019 1.035 0.016 14 2 no 0.164 0 0
1 61 LYS QB 42 no 100.0 95.9 1.322 1.379 0.057 21 9 no 0.674 0 1
1 61 LYS QD 76 no 65.0 10.8 0.007 0.061 0.054 12 1 no 0.513 0 1
1 61 LYS QE 131 no 90.0 86.5 0.018 0.021 0.003 2 2 no 0.359 0 0
1 61 LYS QG 32 yes 100.0 98.9 0.863 0.873 0.010 22 4 no 0.216 0 0
1 62 PHE QB 31 yes 100.0 99.9 2.301 2.304 0.002 22 4 no 0.106 0 0
1 63 LYS QB 104 no 100.0 99.3 3.725 3.751 0.026 7 2 no 0.203 0 0
1 63 LYS QG 77 no 100.0 99.3 1.634 1.646 0.012 12 2 no 0.150 0 0
1 64 GLU QB 115 no 100.0 99.2 1.284 1.293 0.010 5 2 no 0.129 0 0
1 64 GLU QG 53 no 100.0 100.0 1.497 1.497 0.000 18 5 no 0.022 0 0
1 65 ILE QG 44 no 100.0 84.8 0.049 0.058 0.009 20 4 no 0.352 0 0
1 66 ASN QB 135 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 66 ASN QD 89 yes 100.0 100.0 2.251 2.252 0.000 9 1 no 0.065 0 0
1 67 ASN QB 82 no 100.0 98.5 4.686 4.758 0.071 11 4 no 0.312 0 0
1 67 ASN QD 14 no 100.0 99.6 4.757 4.774 0.018 30 13 no 0.312 0 0
1 69 HIS QB 111 no 100.0 99.9 2.718 2.720 0.003 5 0 no 0.195 0 0
1 71 ILE QG 29 yes 100.0 98.1 0.364 0.371 0.007 23 10 no 0.105 0 0
1 72 LEU QB 34 no 100.0 98.5 2.743 2.786 0.042 22 8 no 0.593 0 3
1 72 LEU QD 1 no 100.0 97.7 40.478 41.443 0.965 72 29 yes 1.287 9 10
1 74 ASP QB 40 yes 100.0 98.5 1.630 1.654 0.024 21 7 no 0.065 0 0
1 77 LYS QB 16 yes 100.0 99.8 3.229 3.235 0.006 28 12 no 0.207 0 0
1 77 LYS QD 87 no 95.0 97.4 0.031 0.031 0.001 10 8 no 0.061 0 0
1 77 LYS QE 126 no 100.0 72.7 0.015 0.021 0.006 3 1 no 0.129 0 0
1 77 LYS QG 25 yes 100.0 99.9 1.253 1.255 0.002 24 10 no 0.061 0 0
1 78 ARG QB 114 no 100.0 99.9 1.907 1.909 0.001 5 2 no 0.054 0 0
1 78 ARG QD 26 no 50.0 31.9 0.305 0.958 0.653 24 11 yes 1.213 7 10
1 79 ASN QB 13 yes 100.0 99.8 8.867 8.886 0.019 30 6 no 0.163 0 0
1 79 ASN QD 65 no 100.0 99.6 1.535 1.541 0.006 15 5 no 0.155 0 0
1 80 ILE QG 134 no 100.0 100.0 0.021 0.021 0.000 1 0 no 0.000 0 0
1 81 TYR QB 122 no 100.0 100.0 0.004 0.004 0.000 4 3 no 0.276 0 0
1 83 LYS QB 51 yes 100.0 99.9 3.091 3.093 0.002 18 4 no 0.106 0 0
1 83 LYS QD 118 no 30.0 13.7 0.003 0.023 0.020 4 0 no 0.337 0 0
1 83 LYS QE 141 no 90.0 46.0 0.016 0.035 0.019 1 1 no 0.457 0 0
1 83 LYS QG 59 no 100.0 95.5 0.742 0.777 0.035 17 7 no 0.457 0 0
1 84 TYR QB 103 no 90.0 95.7 0.049 0.051 0.002 7 2 no 0.206 0 0
1 85 GLY QA 24 yes 100.0 99.5 1.795 1.803 0.008 24 7 no 0.147 0 0
1 86 SER QB 78 yes 95.0 65.0 0.204 0.313 0.110 12 5 no 0.317 0 0
1 87 LEU QB 41 no 100.0 40.4 0.088 0.218 0.130 21 9 no 0.000 0 0
1 87 LEU QD 9 no 95.0 92.8 28.807 31.042 2.235 39 15 yes 2.268 9 9
1 88 GLY QA 33 yes 100.0 99.6 6.022 6.047 0.025 22 6 no 0.160 0 0
1 89 LEU QB 18 yes 100.0 19.3 0.674 3.501 2.827 27 16 no 0.632 0 3
1 89 LEU QD 6 no 100.0 99.4 29.638 29.811 0.174 48 22 no 0.414 0 0
1 90 TYR QB 20 no 100.0 80.4 2.139 2.660 0.521 26 11 no 0.082 0 0
1 91 VAL QG 3 no 100.0 95.6 40.280 42.146 1.866 52 16 yes 1.326 2 2
1 93 GLU QB 48 yes 100.0 96.0 4.135 4.309 0.174 20 10 no 0.519 0 1
1 93 GLU QG 54 yes 85.0 85.9 1.644 1.913 0.269 18 6 no 0.976 0 10
1 94 GLN QB 110 yes 100.0 99.4 1.991 2.002 0.011 6 3 no 0.160 0 0
1 94 GLN QE 97 no 100.0 100.0 0.975 0.975 0.000 8 5 no 0.000 0 0
1 94 GLN QG 63 no 100.0 97.5 0.460 0.472 0.012 16 3 no 0.187 0 0
1 95 PHE QB 62 no 100.0 99.3 1.045 1.052 0.007 17 10 no 0.085 0 0
1 96 GLY QA 47 no 55.0 1.0 0.007 0.685 0.678 20 9 yes 1.181 3 20
1 97 GLU QB 96 yes 85.0 73.5 0.413 0.561 0.148 8 5 no 0.913 0 3
1 97 GLU QG 112 no 60.0 18.8 0.292 1.553 1.261 5 1 yes 1.307 7 14
1 98 GLU QB 92 no 100.0 100.0 0.019 0.019 0.000 8 2 no 0.210 0 0
1 98 GLU QG 81 no 60.0 8.3 0.074 0.889 0.815 11 4 no 0.312 0 0
1 99 ASN QB 69 yes 75.0 64.9 0.190 0.293 0.103 15 10 no 0.194 0 0
1 99 ASN QD 17 no 85.0 69.6 2.553 3.666 1.113 28 17 yes 1.812 5 11
1 100 VAL QG 11 no 100.0 99.5 21.135 21.242 0.107 32 15 no 0.576 0 1
1 101 ASN QB 128 no 80.0 78.1 0.025 0.032 0.007 3 2 no 0.264 0 0
1 101 ASN QD 68 no 100.0 96.8 1.474 1.523 0.049 15 8 no 0.264 0 0
1 103 TYR QB 85 no 5.0 74.0 0.000 0.000 0.000 11 5 no 0.020 0 0
1 104 PHE QB 74 no 65.0 3.4 0.041 1.193 1.152 13 6 yes 2.410 5 10
1 105 VAL QG 80 no 80.0 71.0 4.324 6.088 1.764 11 4 yes 1.765 6 15
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 11:18:42 PM GMT (wattos1)