NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
433163 |
2jty   |
15423 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jty
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 166
_Stereo_assign_list.Swap_count 56
_Stereo_assign_list.Swap_percentage 33.7
_Stereo_assign_list.Deassign_count 36
_Stereo_assign_list.Deassign_percentage 21.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 106.575
_Stereo_assign_list.Total_e_high_states 630.534
_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 6 ASN QB 162 no 55.0 87.1 0.080 0.092 0.012 2 0 no 0.488 0 0
1 8 GLY QA 166 no 50.0 22.6 0.005 0.022 0.017 1 0 no 0.357 0 0
1 10 VAL QG 116 yes 80.0 68.0 2.521 3.708 1.187 10 0 yes 2.157 7 12
1 11 HIS QB 161 no 50.0 19.4 0.056 0.291 0.234 3 0 yes 0.799 0 10
1 12 PHE QB 144 yes 85.0 96.0 0.113 0.118 0.005 7 0 no 0.139 0 0
1 13 LYS QB 147 yes 80.0 88.1 0.450 0.510 0.061 7 1 no 0.733 0 1
1 13 LYS QG 154 no 60.0 68.6 0.636 0.927 0.291 5 0 yes 1.244 2 6
1 14 GLY QA 155 no 50.0 26.1 0.043 0.166 0.123 5 2 no 0.589 0 2
1 15 GLU QB 151 no 55.0 51.2 0.835 1.631 0.796 7 2 no 0.589 0 1
1 15 GLU QG 165 no 100.0 100.0 0.010 0.010 0.000 1 0 no 0.448 0 0
1 16 VAL QG 64 no 45.0 23.5 1.595 6.793 5.198 16 5 yes 2.466 41 76
1 18 ASN QB 68 no 90.0 28.5 1.671 5.874 4.203 16 6 no 0.925 0 8
1 18 ASN QD 142 no 95.0 25.7 1.452 5.657 4.205 8 5 no 0.088 0 0
1 21 CYS QB 56 no 100.0 99.7 1.018 1.021 0.003 17 8 no 0.090 0 0
1 23 VAL QG 39 no 70.0 55.6 3.353 6.035 2.682 19 6 yes 1.931 29 74
1 24 ASP QB 58 no 90.0 84.0 0.096 0.114 0.018 17 9 no 0.729 0 2
1 26 GLY QA 158 no 100.0 100.0 0.003 0.003 0.000 4 0 no 0.091 0 0
1 27 SER QB 102 no 55.0 15.0 0.220 1.470 1.250 12 4 no 0.899 0 2
1 28 VAL QG 38 yes 80.0 78.2 2.615 3.345 0.730 19 6 yes 1.715 4 9
1 29 ASP QB 120 no 65.0 17.8 0.163 0.914 0.751 10 3 yes 1.822 3 3
1 30 GLN QE 72 no 80.0 15.8 0.001 0.007 0.006 15 4 no 0.263 0 0
1 30 GLN QG 74 no 30.0 12.3 0.081 0.655 0.575 15 5 yes 1.321 3 9
1 32 VAL QG 17 no 100.0 99.1 21.037 21.230 0.193 32 7 no 0.878 0 4
1 33 GLN QB 87 yes 100.0 83.3 2.368 2.841 0.473 14 7 no 0.078 0 0
1 33 GLN QE 60 no 100.0 99.4 1.345 1.353 0.008 17 12 no 0.097 0 0
1 33 GLN QG 94 no 100.0 99.1 0.887 0.895 0.008 13 4 no 0.094 0 0
1 34 LEU QB 77 no 100.0 100.0 0.786 0.786 0.000 15 7 no 0.087 0 0
1 34 LEU QD 1 yes 95.0 95.4 30.047 31.502 1.455 49 13 yes 2.123 9 18
1 35 GLY QA 85 no 95.0 25.6 0.240 0.940 0.699 14 6 no 0.414 0 0
1 36 GLN QB 59 no 100.0 99.2 2.838 2.860 0.022 17 10 no 0.259 0 0
1 36 GLN QE 61 no 100.0 99.7 2.880 2.889 0.009 17 13 no 0.091 0 0
1 36 GLN QG 41 no 100.0 99.7 2.312 2.318 0.006 19 9 no 0.086 0 0
1 38 ARG QB 35 yes 100.0 99.6 0.944 0.947 0.003 19 1 no 0.107 0 0
1 38 ARG QG 53 yes 100.0 99.6 2.313 2.322 0.010 17 2 no 0.089 0 0
1 41 SER QB 157 no 100.0 99.6 1.957 1.965 0.008 4 0 no 0.089 0 0
1 42 LEU QB 100 no 100.0 99.1 0.998 1.007 0.009 12 2 no 0.104 0 0
1 42 LEU QD 6 yes 100.0 99.9 23.125 23.142 0.017 46 7 no 0.098 0 0
1 44 GLN QB 101 yes 100.0 99.3 0.475 0.479 0.003 12 3 no 0.084 0 0
1 44 GLN QE 71 no 100.0 99.3 1.683 1.694 0.012 15 3 no 0.088 0 0
1 45 GLU QB 81 yes 100.0 94.8 0.214 0.226 0.012 14 3 no 0.084 0 0
1 45 GLU QG 23 no 55.0 73.2 0.328 0.448 0.120 23 3 yes 1.121 1 14
1 46 GLY QA 110 no 100.0 71.9 0.485 0.675 0.190 11 3 no 0.088 0 0
1 50 SER QB 150 no 85.0 4.2 0.145 3.455 3.311 7 2 no 0.441 0 0
1 52 VAL QG 21 no 60.0 12.8 1.259 9.821 8.561 26 7 yes 2.565 56 100
1 53 GLY QA 127 no 65.0 15.5 0.027 0.173 0.146 9 1 no 0.475 0 0
1 55 ASN QB 52 no 70.0 76.6 1.627 2.124 0.497 17 2 yes 1.187 2 13
1 55 ASN QD 128 no 70.0 91.2 0.060 0.066 0.006 9 2 no 0.177 0 0
1 56 ILE QG 126 no 100.0 100.0 0.190 0.190 0.000 9 1 no 0.000 0 0
1 57 GLN QB 122 no 100.0 99.9 0.361 0.361 0.000 10 6 no 0.072 0 0
1 57 GLN QE 115 yes 100.0 97.2 0.148 0.152 0.004 11 9 no 0.095 0 0
1 58 LEU QB 88 no 100.0 98.4 3.691 3.752 0.061 14 8 no 0.089 0 0
1 58 LEU QD 20 no 60.0 19.0 2.166 11.390 9.224 27 11 yes 2.581 74 99
1 59 ASN QB 124 yes 95.0 98.7 0.551 0.558 0.007 9 0 no 0.115 0 0
1 59 ASN QD 113 no 55.0 43.2 0.052 0.121 0.069 11 6 no 0.730 0 1
1 60 ASP QB 153 no 55.0 99.5 0.086 0.086 0.000 5 0 no 0.069 0 0
1 61 CYS QB 73 no 65.0 67.5 0.149 0.221 0.072 15 5 no 0.432 0 0
1 62 ASP QB 63 no 65.0 46.5 0.820 1.763 0.943 16 3 no 0.457 0 0
1 64 ASN QB 84 yes 95.0 64.4 1.540 2.391 0.851 14 6 yes 1.196 1 1
1 64 ASN QD 132 no 100.0 72.2 2.908 4.028 1.120 9 4 no 0.086 0 0
1 65 VAL QG 18 no 50.0 34.3 3.965 11.552 7.586 32 11 yes 2.632 63 115
1 67 SER QB 91 no 95.0 90.7 1.211 1.335 0.124 13 1 yes 1.508 1 1
1 68 LYS QB 67 no 100.0 84.7 3.775 4.460 0.684 16 6 no 0.111 0 0
1 68 LYS QD 141 no 100.0 93.8 1.502 1.602 0.100 8 5 no 0.094 0 0
1 71 VAL QG 12 no 50.0 48.7 7.037 14.442 7.404 42 4 yes 2.847 84 125
1 73 PHE QB 107 no 100.0 99.9 0.427 0.428 0.000 11 0 no 0.088 0 0
1 74 LEU QB 66 yes 100.0 99.7 1.217 1.220 0.003 16 6 no 0.113 0 0
1 74 LEU QD 22 yes 90.0 90.6 6.951 7.671 0.720 24 11 yes 2.254 3 9
1 75 GLY QA 54 no 100.0 97.9 1.296 1.324 0.028 17 7 no 0.082 0 0
1 78 ILE QG 90 no 100.0 99.3 3.260 3.284 0.023 13 1 no 0.498 0 0
1 79 ASP QB 79 yes 80.0 76.0 1.508 1.985 0.477 14 2 no 0.498 0 0
1 81 GLY QA 159 yes 100.0 99.5 0.358 0.360 0.002 4 1 no 0.067 0 0
1 82 HIS QB 26 yes 100.0 83.0 3.049 3.673 0.624 21 6 yes 1.516 4 4
1 84 ASN QB 62 no 70.0 1.5 0.003 0.204 0.200 16 3 no 0.986 0 4
1 84 ASN QD 149 no 65.0 31.3 0.044 0.141 0.097 7 2 no 0.616 0 4
1 85 VAL QG 4 yes 100.0 99.2 30.812 31.051 0.239 47 18 no 0.415 0 0
1 86 LEU QB 32 no 100.0 99.9 1.687 1.688 0.001 20 8 no 0.120 0 0
1 86 LEU QD 9 yes 95.0 95.7 10.959 11.452 0.493 44 10 yes 1.746 4 5
1 88 LEU QB 50 no 100.0 95.0 0.205 0.216 0.011 18 9 no 0.089 0 0
1 88 LEU QD 3 no 100.0 98.9 25.482 25.760 0.278 48 17 no 0.143 0 0
1 89 GLN QB 28 no 100.0 99.7 5.829 5.849 0.020 21 9 no 0.092 0 0
1 89 GLN QE 55 no 100.0 98.3 1.444 1.469 0.025 17 8 no 0.082 0 0
1 90 SER QB 136 no 70.0 68.0 0.439 0.646 0.207 8 1 yes 1.046 2 4
1 91 SER QB 98 yes 95.0 87.2 0.473 0.542 0.070 12 0 no 0.882 0 1
1 94 GLY QA 143 no 45.0 59.3 0.881 1.486 0.605 7 0 yes 1.810 9 16
1 95 SER QB 76 no 85.0 87.1 0.514 0.590 0.076 15 6 no 0.972 0 2
1 98 ASN QB 19 no 100.0 99.3 2.668 2.688 0.019 30 8 no 0.104 0 0
1 98 ASN QD 37 no 100.0 98.4 0.475 0.483 0.008 19 5 no 0.084 0 0
1 99 VAL QG 8 no 100.0 95.9 16.460 17.167 0.707 45 11 no 0.141 0 0
1 100 GLY QA 25 yes 100.0 91.6 1.742 1.902 0.160 23 10 no 0.089 0 0
1 101 VAL QG 2 yes 75.0 52.6 8.377 15.919 7.542 49 18 yes 2.505 43 74
1 102 GLN QB 96 no 100.0 99.7 0.829 0.831 0.003 13 6 no 0.093 0 0
1 102 GLN QE 160 no 55.0 97.5 0.076 0.078 0.002 4 2 no 0.096 0 0
1 102 GLN QG 49 yes 90.0 90.7 0.663 0.730 0.068 18 8 no 0.529 0 2
1 103 ILE QG 69 no 100.0 97.2 3.940 4.055 0.115 15 1 no 0.090 0 0
1 104 LEU QB 75 yes 100.0 96.7 4.420 4.572 0.152 15 6 no 0.992 0 4
1 104 LEU QD 7 yes 90.0 90.5 18.191 20.108 1.917 46 19 yes 2.376 11 22
1 105 ASP QB 24 no 70.0 42.7 0.710 1.663 0.954 23 7 yes 1.395 14 21
1 106 ARG QB 146 yes 90.0 85.2 0.945 1.109 0.164 7 1 yes 1.436 1 4
1 106 ARG QG 108 yes 90.0 92.7 0.490 0.529 0.039 11 2 no 0.736 0 1
1 108 GLY QA 114 no 55.0 82.7 0.313 0.378 0.065 11 8 no 0.992 0 5
1 111 LEU QB 145 no 100.0 100.0 0.916 0.916 0.000 7 1 no 0.031 0 0
1 111 LEU QD 13 no 75.0 60.9 7.364 12.101 4.737 40 10 yes 2.258 29 56
1 113 LEU QB 119 no 70.0 98.6 0.059 0.060 0.001 10 1 no 0.077 0 0
1 114 ASP QB 125 no 95.0 69.6 1.097 1.577 0.480 9 1 no 0.582 0 2
1 115 GLY QA 42 no 55.0 10.2 0.009 0.091 0.082 19 10 no 0.572 0 3
1 119 SER QB 103 no 75.0 54.0 0.078 0.145 0.067 12 6 no 0.540 0 1
1 120 SER QB 65 no 70.0 42.4 0.526 1.239 0.714 16 6 yes 1.370 1 4
1 121 GLU QB 109 no 100.0 99.2 2.123 2.140 0.017 11 3 no 0.100 0 0
1 121 GLU QG 70 no 80.0 79.9 1.669 2.089 0.419 15 2 yes 1.110 2 10
1 124 LEU QB 148 no 80.0 100.0 0.192 0.192 0.000 7 2 no 0.000 0 0
1 124 LEU QD 10 no 75.0 69.2 12.349 17.852 5.503 43 10 yes 2.336 38 63
1 125 ASN QB 112 yes 100.0 98.8 0.920 0.931 0.011 11 5 no 0.093 0 0
1 125 ASN QD 130 no 100.0 99.2 0.687 0.692 0.005 9 3 no 0.092 0 0
1 126 ASN QB 152 no 90.0 96.9 0.127 0.131 0.004 6 2 no 0.228 0 0
1 126 ASN QD 137 no 75.0 96.6 0.045 0.047 0.002 8 2 no 0.089 0 0
1 127 GLY QA 134 yes 100.0 99.9 1.121 1.122 0.001 8 0 no 0.070 0 0
1 129 ASN QB 133 no 95.0 41.2 1.723 4.179 2.456 9 6 no 0.084 0 0
1 129 ASN QD 34 no 75.0 82.8 1.069 1.291 0.222 20 10 no 0.972 0 4
1 131 ILE QG 118 no 100.0 82.4 1.992 2.418 0.426 10 1 no 0.088 0 0
1 132 PRO QD 135 no 70.0 82.4 0.607 0.737 0.130 8 1 no 0.000 0 0
1 133 PHE QB 106 yes 100.0 100.0 0.856 0.856 0.000 11 0 no 0.060 0 0
1 134 GLN QB 121 no 100.0 99.8 0.716 0.717 0.001 10 4 no 0.074 0 0
1 134 GLN QE 140 yes 85.0 86.4 1.232 1.426 0.194 8 4 no 0.773 0 4
1 136 ARG QB 51 no 100.0 99.7 1.482 1.487 0.005 17 2 no 0.082 0 0
1 136 ARG QD 83 yes 100.0 97.2 0.416 0.428 0.012 14 6 no 0.082 0 0
1 137 TYR QB 31 yes 100.0 99.9 3.611 3.613 0.002 20 8 no 0.082 0 0
1 138 PHE QB 48 yes 85.0 69.2 0.198 0.286 0.088 18 8 no 0.073 0 0
1 141 GLY QA 47 no 100.0 94.4 2.912 3.085 0.172 18 8 no 0.084 0 0
1 145 PRO QB 93 no 100.0 100.0 0.009 0.009 0.000 13 4 no 0.112 0 0
1 145 PRO QD 99 yes 100.0 100.0 0.409 0.409 0.000 12 1 no 0.000 0 0
1 145 PRO QG 40 yes 100.0 98.3 0.912 0.928 0.016 19 9 no 0.088 0 0
1 146 GLY QA 78 yes 100.0 99.9 3.526 3.529 0.003 14 1 no 0.073 0 0
1 149 ASN QB 33 no 100.0 85.8 9.275 10.807 1.532 20 10 yes 1.465 2 3
1 149 ASN QD 105 yes 100.0 94.4 0.637 0.674 0.038 12 7 no 0.096 0 0
1 151 ASP QB 123 no 60.0 64.9 0.701 1.080 0.379 9 0 yes 1.584 7 14
1 155 LYS QB 92 yes 100.0 87.0 2.144 2.464 0.321 13 2 no 0.456 0 0
1 155 LYS QE 97 no 45.0 23.2 0.102 0.438 0.336 13 8 yes 1.138 2 4
1 156 VAL QG 16 yes 90.0 83.5 15.900 19.043 3.143 34 10 yes 2.430 17 25
1 157 GLN QB 139 yes 100.0 99.9 0.476 0.476 0.000 8 3 no 0.084 0 0
1 157 GLN QE 111 no 100.0 99.6 0.562 0.564 0.002 11 4 no 0.084 0 0
1 157 GLN QG 80 no 100.0 99.7 2.372 2.379 0.007 14 3 no 0.087 0 0
1 158 TYR QB 89 yes 100.0 99.9 0.381 0.381 0.000 13 0 no 0.068 0 0
1 159 GLN QB 129 yes 100.0 99.1 1.135 1.145 0.010 9 3 no 0.092 0 0
1 159 GLN QE 57 no 100.0 92.4 2.628 2.844 0.216 17 9 no 0.095 0 0
1 159 GLN QG 27 yes 95.0 94.6 1.991 2.103 0.113 21 8 yes 1.178 1 2
1 160 GLY QA 117 no 100.0 97.3 2.686 2.761 0.075 10 1 no 0.106 0 0
1 162 GLY QA 156 no 30.0 90.2 0.014 0.016 0.002 4 0 no 0.129 0 0
1 164 GLY QA 164 no 55.0 66.3 0.150 0.226 0.076 1 0 no 0.715 0 2
1 165 GLY QA 163 yes 80.0 81.9 0.130 0.159 0.029 1 0 no 0.427 0 0
1 170 VAL QG 14 yes 100.0 99.8 30.597 30.647 0.050 38 6 no 0.535 0 1
1 171 ASN QD 131 yes 85.0 72.9 0.378 0.518 0.140 9 4 no 0.456 0 0
1 172 GLY QA 104 no 100.0 74.4 1.270 1.707 0.437 12 7 no 0.077 0 0
1 173 GLY QA 138 no 80.0 96.2 0.216 0.224 0.009 8 3 no 0.211 0 0
1 175 VAL QG 15 yes 100.0 99.8 7.335 7.349 0.014 38 7 no 0.306 0 0
1 176 HIS QB 82 yes 100.0 100.0 1.355 1.355 0.000 14 4 no 0.011 0 0
1 177 PHE QB 46 no 95.0 86.1 1.496 1.736 0.241 18 7 no 0.104 0 0
1 178 LYS QB 45 no 100.0 99.9 2.148 2.150 0.002 18 7 no 0.089 0 0
1 178 LYS QD 95 no 100.0 99.3 0.776 0.781 0.005 13 5 no 0.097 0 0
1 178 LYS QE 44 yes 85.0 82.5 2.499 3.029 0.529 19 14 yes 1.423 4 7
1 178 LYS QG 29 no 100.0 99.7 3.626 3.639 0.012 21 10 no 0.201 0 0
1 179 GLY QA 36 yes 100.0 100.0 1.965 1.966 0.001 19 5 no 0.085 0 0
1 180 GLU QB 30 yes 95.0 98.6 0.603 0.612 0.009 20 7 no 0.249 0 0
1 181 VAL QG 5 yes 100.0 99.5 36.117 36.314 0.197 46 7 no 0.148 0 0
1 182 VAL QG 11 yes 100.0 98.9 32.892 33.247 0.355 43 14 no 0.119 0 0
1 183 ASN QB 43 no 100.0 98.7 2.169 2.199 0.029 19 11 no 0.115 0 0
1 183 ASN QD 86 no 100.0 99.7 1.593 1.599 0.005 14 7 no 0.085 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, May 19, 2024 9:01:50 AM GMT (wattos1)