NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
637350 |
6d53   |
19462 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6d53
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 146
_Stereo_assign_list.Swap_count 14
_Stereo_assign_list.Swap_percentage 9.6
_Stereo_assign_list.Deassign_count 51
_Stereo_assign_list.Deassign_percentage 34.9
_Stereo_assign_list.Model_count 25
_Stereo_assign_list.Total_e_low_states 47.995
_Stereo_assign_list.Total_e_high_states 130.875
_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 QD 146 no 96.0 90.4 0.525 0.581 0.056 1 1 no 0.808 0 1
1 7 GLN QB 137 yes 84.0 97.6 1.566 1.603 0.038 2 0 no 0.376 0 0
1 7 GLN QE 145 no 80.0 43.4 0.024 0.056 0.032 1 1 no 0.808 0 1
1 7 GLN QG 126 no 64.0 48.8 0.658 1.347 0.689 3 0 yes 1.946 9 17
1 8 LYS QB 105 no 96.0 92.9 1.001 1.077 0.077 5 0 yes 1.223 1 1
1 8 LYS QG 141 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 LEU QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LEU QD 144 no 28.0 55.3 0.040 0.073 0.033 1 1 no 0.138 0 0
1 12 GLU QG 121 no 72.0 54.7 0.043 0.078 0.035 4 3 no 0.875 0 4
1 13 GLN QB 138 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 13 GLN QE 140 no 60.0 90.6 1.343 1.482 0.139 1 0 no 0.943 0 4
1 13 GLN QG 110 no 52.0 73.7 0.628 0.852 0.224 5 2 yes 1.683 2 3
1 14 MET QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ASN QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 SER QB 109 no 44.0 84.3 0.226 0.269 0.042 5 2 no 0.891 0 1
1 17 ILE QG 70 no 12.0 30.2 0.018 0.060 0.042 9 1 no 0.891 0 1
1 18 ASN QB 96 no 100.0 41.2 0.049 0.118 0.069 6 0 no 0.426 0 0
1 19 SER QB 114 no 64.0 56.7 0.027 0.047 0.020 4 0 no 0.258 0 0
1 20 VAL QG 16 no 100.0 99.3 3.853 3.881 0.028 18 4 no 0.665 0 1
1 21 ASN QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 ASN QD 125 no 88.0 97.4 0.152 0.156 0.004 3 0 no 0.297 0 0
1 22 ASP QB 104 no 100.0 99.7 0.294 0.295 0.001 5 0 no 0.058 0 0
1 23 LYS QB 75 no 88.0 99.9 0.841 0.842 0.001 9 4 no 0.095 0 0
1 23 LYS QD 112 no 24.0 57.0 0.007 0.012 0.005 5 3 no 0.305 0 0
1 23 LYS QE 120 no 36.0 74.7 0.088 0.118 0.030 4 3 no 0.547 0 1
1 23 LYS QG 82 no 64.0 50.2 0.074 0.147 0.073 8 4 no 0.925 0 7
1 24 LEU QB 23 no 100.0 95.0 2.301 2.423 0.122 16 6 yes 1.448 1 2
1 24 LEU QD 11 no 60.0 16.6 0.011 0.066 0.055 21 9 no 0.765 0 2
1 25 ASN QB 47 no 20.0 45.4 0.002 0.005 0.003 12 4 no 0.245 0 0
1 25 ASN QD 93 yes 100.0 77.4 0.444 0.574 0.129 7 5 yes 1.148 1 2
1 26 LYS QB 62 no 24.0 100.0 0.012 0.012 0.000 10 4 no 0.000 0 0
1 26 LYS QD 95 no 76.0 45.1 0.088 0.195 0.107 7 7 no 0.837 0 4
1 26 LYS QE 37 no 68.0 16.2 0.397 2.449 2.051 14 13 yes 1.134 1 3
1 26 LYS QG 57 yes 84.0 66.9 0.353 0.527 0.174 11 8 yes 1.187 2 4
1 27 GLY QA 124 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 28 LYS QB 68 no 76.0 94.3 3.581 3.795 0.215 10 8 no 0.837 0 4
1 28 LYS QD 74 no 52.0 50.6 0.515 1.017 0.502 9 4 yes 1.613 4 10
1 28 LYS QE 103 no 24.0 1.7 0.002 0.116 0.114 6 5 yes 1.114 1 2
1 28 LYS QG 36 no 60.0 14.8 0.064 0.432 0.368 14 10 yes 1.060 2 9
1 29 GLY QA 13 no 64.0 30.9 1.089 3.520 2.431 20 16 yes 1.847 17 71
1 30 LYS QB 28 no 96.0 60.0 2.757 4.594 1.838 15 11 yes 1.466 19 29
1 30 LYS QD 122 no 100.0 100.0 0.016 0.016 0.000 4 4 no 0.326 0 0
1 30 LYS QE 86 no 56.0 56.2 0.904 1.610 0.706 8 6 no 0.713 0 4
1 30 LYS QG 7 no 72.0 88.5 1.047 1.182 0.136 25 17 yes 1.268 1 3
1 31 LEU QB 10 no 56.0 45.1 0.443 0.981 0.538 23 15 yes 1.399 11 14
1 31 LEU QD 1 no 56.0 13.6 0.091 0.672 0.580 39 18 yes 1.156 5 17
1 32 SER QB 51 no 72.0 87.3 1.771 2.029 0.258 11 4 yes 1.787 18 21
1 33 LEU QB 27 yes 100.0 98.9 0.273 0.276 0.003 15 7 no 0.000 0 0
1 33 LEU QD 4 no 72.0 17.1 0.009 0.052 0.043 27 14 no 0.333 0 0
1 34 SER QB 91 no 100.0 100.0 0.000 0.000 0.000 7 3 no 0.024 0 0
1 35 MET QB 108 no 96.0 97.7 0.067 0.068 0.002 5 2 no 0.000 0 0
1 35 MET QG 139 no 72.0 100.0 0.233 0.233 0.000 1 0 no 0.000 0 0
1 36 ASN QB 88 no 64.0 73.1 0.156 0.214 0.058 7 2 no 0.647 0 1
1 37 GLY QA 132 no 100.0 93.4 0.159 0.170 0.011 2 0 no 0.148 0 0
1 38 ASN QD 131 yes 100.0 99.1 3.547 3.579 0.032 2 0 no 0.185 0 0
1 39 GLN QB 84 no 68.0 25.7 0.006 0.025 0.019 8 5 no 0.379 0 0
1 39 GLN QG 76 no 88.0 35.5 1.699 4.785 3.086 9 5 no 0.215 0 0
1 40 LEU QB 127 yes 100.0 92.0 0.233 0.254 0.020 3 1 no 0.369 0 0
1 40 LEU QD 6 no 100.0 92.2 5.195 5.635 0.441 25 11 yes 1.016 1 6
1 41 LYS QB 40 no 68.0 0.0 0.000 0.720 0.720 13 8 yes 1.263 11 14
1 41 LYS QD 102 no 96.0 55.0 0.002 0.003 0.001 6 4 no 0.233 0 0
1 41 LYS QE 69 no 32.0 64.7 0.007 0.011 0.004 10 10 no 0.428 0 0
1 41 LYS QG 25 no 48.0 34.3 0.153 0.445 0.292 16 10 yes 1.680 4 6
1 44 SER QB 20 no 32.0 7.0 0.016 0.222 0.207 18 11 no 0.805 0 3
1 45 SER QB 67 no 56.0 4.3 0.087 2.012 1.925 10 6 yes 1.418 7 23
1 46 ASN QB 61 no 100.0 99.1 0.056 0.057 0.001 10 3 no 0.585 0 2
1 46 ASN QD 143 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 48 GLY QA 73 no 68.0 13.7 0.002 0.016 0.014 9 4 no 0.430 0 0
1 49 TYR QB 46 no 76.0 18.1 0.087 0.479 0.392 12 4 no 0.297 0 0
1 50 GLY QA 43 no 88.0 90.8 0.451 0.497 0.046 12 3 no 0.443 0 0
1 51 ILE QG 71 no 72.0 21.2 0.046 0.217 0.171 9 2 no 0.095 0 0
1 52 SER QB 32 no 36.0 8.6 0.189 2.188 2.000 14 6 yes 1.935 18 33
1 53 TYR QB 97 no 60.0 27.3 0.128 0.468 0.340 6 1 yes 1.319 4 4
1 54 GLU QB 81 no 96.0 99.5 0.003 0.003 0.000 8 4 no 0.156 0 0
1 54 GLU QG 80 no 44.0 58.3 0.302 0.519 0.217 8 4 no 0.639 0 2
1 55 ASP QB 59 no 56.0 4.9 0.022 0.459 0.436 11 9 yes 1.437 3 5
1 56 LYS QB 35 yes 76.0 83.0 0.540 0.650 0.111 14 9 no 0.453 0 0
1 56 LYS QD 118 no 76.0 26.2 0.258 0.984 0.726 4 2 yes 1.838 4 6
1 56 LYS QG 63 no 68.0 54.5 1.754 3.216 1.462 10 5 yes 1.154 1 1
1 57 ASN QB 18 no 68.0 34.0 0.304 0.893 0.590 18 9 yes 1.302 10 20
1 57 ASN QD 87 no 64.0 61.2 0.585 0.955 0.370 7 2 yes 1.331 12 19
1 58 TRP QB 42 no 100.0 99.2 2.473 2.493 0.020 12 3 no 0.279 0 0
1 59 GLY QA 15 no 36.0 48.1 0.239 0.497 0.258 19 5 no 0.573 0 10
1 60 ILE QG 5 no 68.0 64.1 2.566 4.004 1.438 25 6 yes 1.448 20 35
1 61 PHE QB 50 yes 100.0 98.3 0.248 0.253 0.004 11 4 no 0.107 0 0
1 62 VAL QG 26 no 52.0 7.7 0.039 0.510 0.471 15 6 yes 1.495 6 11
1 63 ASN QB 111 no 76.0 100.0 0.628 0.628 0.000 5 3 no 0.000 0 0
1 64 GLY QA 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0
1 65 GLU QB 90 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 65 GLU QG 58 no 60.0 52.4 0.205 0.391 0.186 11 9 no 0.667 0 2
1 66 LYS QB 34 no 56.0 93.3 0.903 0.967 0.065 14 8 no 0.667 0 2
1 66 LYS QD 66 no 68.0 84.5 0.637 0.754 0.117 10 6 yes 1.070 1 4
1 66 LYS QE 65 no 72.0 61.9 0.016 0.026 0.010 10 6 no 0.515 0 1
1 66 LYS QG 41 no 28.0 58.9 0.013 0.022 0.009 13 10 no 0.379 0 0
1 67 VAL QG 31 no 56.0 23.8 0.099 0.418 0.318 14 6 no 0.883 0 3
1 68 TYR QB 21 no 100.0 32.7 0.031 0.096 0.064 17 6 no 0.129 0 0
1 70 PHE QB 8 no 100.0 94.1 0.110 0.117 0.007 24 7 no 0.182 0 0
1 71 ASN QB 45 no 44.0 7.6 0.032 0.426 0.394 12 4 yes 1.429 4 11
1 72 GLU QB 24 no 52.0 42.8 0.525 1.228 0.703 16 8 yes 1.570 5 17
1 72 GLU QG 19 no 72.0 70.7 1.787 2.529 0.742 18 11 yes 1.646 18 44
1 73 LYS QB 101 no 100.0 100.0 0.024 0.024 0.000 6 4 no 0.000 0 0
1 73 LYS QD 123 no 100.0 60.4 0.025 0.042 0.017 3 0 no 0.308 0 0
1 73 LYS QE 119 no 24.0 20.2 0.064 0.315 0.252 4 3 yes 1.313 3 7
1 73 LYS QG 12 no 92.0 74.7 1.327 1.777 0.449 20 13 yes 1.389 2 9
1 74 SER QB 9 yes 84.0 48.7 0.302 0.621 0.319 23 14 yes 1.353 4 6
1 76 VAL QG 2 no 96.0 95.6 3.747 3.920 0.173 38 21 no 0.762 0 6
1 77 GLY QA 72 no 100.0 96.8 2.723 2.813 0.090 9 4 no 0.824 0 1
1 78 ASN QB 64 no 100.0 86.5 1.729 1.999 0.270 10 6 no 0.097 0 0
1 78 ASN QD 107 no 100.0 99.7 0.491 0.492 0.001 5 2 no 0.113 0 0
1 79 ILE QG 3 yes 100.0 99.6 0.326 0.327 0.001 27 13 no 0.087 0 0
1 80 SER QB 17 no 56.0 28.8 0.139 0.481 0.343 18 9 yes 0.991 0 16
1 81 ASN QB 79 no 52.0 51.1 0.248 0.484 0.236 8 4 yes 0.960 0 20
1 81 ASN QD 117 no 76.0 43.0 0.081 0.188 0.107 4 2 no 0.424 0 0
1 82 ASP QB 60 no 100.0 97.4 1.388 1.425 0.037 10 0 no 0.243 0 0
1 83 ILE QG 14 no 92.0 99.3 0.142 0.143 0.001 19 3 no 0.102 0 0
1 84 ASN QB 115 no 100.0 90.0 0.002 0.002 0.000 4 1 no 0.170 0 0
1 84 ASN QD 100 yes 100.0 28.2 0.175 0.620 0.445 6 4 no 0.630 0 1
1 85 LYS QB 98 no 84.0 36.3 0.024 0.067 0.043 6 2 no 0.582 0 2
1 85 LYS QD 116 no 28.0 30.2 0.011 0.036 0.025 4 2 no 0.728 0 1
1 85 LYS QE 128 no 72.0 46.9 0.212 0.452 0.240 3 2 no 0.990 0 6
1 85 LYS QG 106 no 44.0 3.4 0.026 0.744 0.719 5 2 yes 1.137 8 14
1 86 LEU QB 22 yes 100.0 99.9 0.738 0.738 0.001 16 2 no 0.059 0 0
1 86 LEU QD 52 no 32.0 57.8 0.469 0.810 0.342 11 5 yes 1.644 3 6
1 87 ASN QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 ASN QD 129 no 64.0 19.0 0.018 0.096 0.078 2 0 no 0.430 0 0
1 88 ILE QG 39 no 60.0 48.2 2.405 4.995 2.590 13 6 yes 3.151 45 48
1 89 LYS QB 78 no 92.0 67.8 0.444 0.656 0.211 8 4 yes 1.125 1 7
1 89 LYS QE 142 no 76.0 19.9 0.469 2.361 1.891 1 1 yes 1.428 5 6
1 89 LYS QG 92 no 88.0 61.1 0.818 1.338 0.520 7 5 yes 1.011 3 29
1 90 GLY QA 38 no 44.0 26.4 0.305 1.154 0.849 13 5 yes 1.653 13 15
1 91 PRO QB 56 no 100.0 94.9 1.451 1.530 0.079 11 8 no 0.875 0 4
1 91 PRO QD 94 no 64.0 82.0 0.401 0.489 0.088 7 6 no 0.803 0 1
1 91 PRO QG 85 no 100.0 99.2 3.159 3.185 0.026 8 6 no 0.199 0 0
1 92 TYR QB 48 yes 76.0 43.1 0.336 0.780 0.444 12 5 yes 1.832 3 6
1 93 ILE QG 44 no 40.0 23.2 0.422 1.818 1.397 12 4 yes 2.508 16 21
1 94 GLU QB 33 no 76.0 6.4 0.080 1.259 1.179 14 8 no 0.107 0 0
1 94 GLU QG 89 no 48.0 30.4 0.565 1.862 1.297 7 3 no 0.834 0 11
1 95 ILE QG 49 no 60.0 45.2 0.102 0.225 0.123 11 0 yes 1.290 3 4
1 96 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 11 8 no 0.037 0 0
1 96 LYS QD 54 no 60.0 21.2 0.136 0.641 0.505 11 8 yes 1.712 4 14
1 96 LYS QE 77 no 20.0 91.6 0.003 0.004 0.000 9 6 no 0.077 0 0
1 96 LYS QG 53 no 64.0 43.1 0.744 1.724 0.980 11 6 yes 1.799 15 15
1 97 GLN QB 30 no 64.0 41.7 0.750 1.801 1.050 14 6 yes 1.433 2 4
1 97 GLN QE 99 yes 100.0 98.7 1.341 1.360 0.018 6 3 no 0.177 0 0
1 97 GLN QG 83 no 36.0 0.8 0.000 0.043 0.042 8 5 no 0.632 0 2
1 98 ILE QG 29 no 88.0 91.7 0.056 0.061 0.005 14 5 no 0.226 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 2, 2024 6:03:09 PM GMT (wattos1)