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 |
|
|
446186 |
2kle   |
16191 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kle
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 129
_Stereo_assign_list.Swap_count 76
_Stereo_assign_list.Swap_percentage 58.9
_Stereo_assign_list.Deassign_count 32
_Stereo_assign_list.Deassign_percentage 24.8
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 134.410
_Stereo_assign_list.Total_e_high_states 967.734
_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 51 ASP QB 91 no 60.0 69.9 1.166 1.668 0.501 14 2 yes 1.269 5 7
1 52 ILE QG 119 yes 100.0 100.0 0.721 0.722 0.000 6 2 no 0.224 0 0
1 53 SER QB 71 yes 80.0 43.2 0.440 1.019 0.579 20 4 yes 1.169 2 4
1 54 GLU QB 89 yes 90.0 99.5 0.283 0.284 0.001 15 6 no 0.543 0 1
1 54 GLU QG 121 no 10.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 55 SER QB 76 no 40.0 34.6 0.087 0.251 0.165 19 7 yes 1.294 3 6
1 56 LEU QB 58 yes 100.0 99.3 2.294 2.310 0.016 28 12 no 0.253 0 0
1 56 LEU QD 78 no 70.0 90.3 0.355 0.394 0.038 18 7 no 0.407 0 0
1 57 ARG QB 61 yes 100.0 99.9 9.514 9.522 0.008 27 19 no 0.108 0 0
1 57 ARG QD 94 no 100.0 97.2 0.078 0.080 0.002 14 12 no 0.631 0 1
1 57 ARG QG 53 yes 100.0 88.4 8.320 9.407 1.087 31 19 yes 0.648 0 8
1 58 GLN QB 14 yes 100.0 52.0 7.987 15.358 7.371 56 25 no 0.059 0 0
1 58 GLN QE 8 no 100.0 78.2 47.511 60.726 13.216 69 36 no 0.628 0 4
1 58 GLN QG 12 yes 100.0 78.9 31.966 40.500 8.534 59 28 no 0.461 0 0
1 59 GLY QA 4 yes 100.0 73.6 7.343 9.983 2.640 89 18 yes 1.486 2 2
1 60 GLY QA 9 yes 100.0 98.8 1.275 1.290 0.016 68 4 no 0.375 0 0
1 61 GLY QA 6 yes 100.0 15.0 0.431 2.875 2.444 80 13 no 0.268 0 0
1 62 LYS QB 24 yes 100.0 79.7 10.933 13.717 2.784 49 18 yes 1.379 8 9
1 62 LYS QD 33 yes 100.0 99.8 1.519 1.522 0.003 44 19 no 0.067 0 0
1 62 LYS QE 50 no 100.0 100.0 0.017 0.017 0.000 32 15 no 0.345 0 0
1 62 LYS QG 29 yes 100.0 100.0 19.006 19.011 0.005 46 15 no 0.089 0 0
1 63 LEU QB 37 yes 100.0 92.5 6.229 6.734 0.505 40 22 yes 1.233 10 23
1 63 LEU QD 34 no 100.0 85.0 6.090 7.163 1.074 43 21 yes 1.339 5 10
1 64 ASN QB 17 yes 100.0 96.3 8.427 8.752 0.325 52 23 no 0.027 0 0
1 64 ASN QD 11 no 100.0 89.6 11.337 12.650 1.314 59 22 no 0.539 0 3
1 65 PHE QB 23 yes 100.0 74.1 13.759 18.573 4.815 50 31 yes 1.389 8 10
1 65 PHE QD 26 no 60.0 16.5 0.363 2.205 1.842 48 30 yes 0.658 0 8
1 65 PHE QE 38 no 80.0 51.7 0.077 0.150 0.072 39 14 yes 0.956 0 10
1 66 ASP QB 66 yes 100.0 99.8 0.232 0.232 0.000 24 12 yes 1.132 2 8
1 67 GLU QB 18 yes 100.0 87.3 26.012 29.791 3.779 52 27 no 0.439 0 0
1 67 GLU QG 28 yes 100.0 98.3 15.721 15.991 0.271 47 29 no 0.011 0 0
1 68 LEU QB 7 yes 100.0 61.9 9.996 16.138 6.142 77 38 yes 0.830 0 20
1 68 LEU QD 1 no 100.0 78.9 21.996 27.865 5.868 120 67 yes 1.321 5 25
1 69 ARG QB 35 yes 100.0 83.2 29.622 35.624 6.002 42 20 no 0.096 0 0
1 69 ARG QD 21 yes 100.0 84.9 10.771 12.689 1.918 51 24 yes 0.748 0 10
1 69 ARG QG 27 yes 100.0 89.0 30.195 33.942 3.747 47 24 yes 1.310 10 10
1 70 GLN QB 15 yes 100.0 64.7 19.333 29.884 10.551 53 28 no 0.422 0 0
1 70 GLN QE 40 no 100.0 92.0 5.518 5.997 0.479 38 25 no 0.628 0 1
1 70 GLN QG 44 yes 100.0 88.6 19.122 21.594 2.472 35 22 no 0.631 0 1
1 71 ASP QB 30 yes 100.0 98.1 27.037 27.565 0.529 46 23 yes 1.584 20 47
1 72 LEU QB 63 yes 100.0 97.4 6.228 6.393 0.165 25 14 yes 1.634 10 10
1 72 LEU QD 2 no 100.0 86.1 42.363 49.200 6.838 106 61 yes 1.916 30 41
1 73 LYS QB 85 yes 100.0 99.8 7.383 7.394 0.011 16 5 no 0.091 0 0
1 73 LYS QD 99 no 100.0 100.0 0.000 0.000 0.000 13 7 no 0.061 0 0
1 73 LYS QE 86 no 100.0 100.0 0.023 0.023 0.000 16 10 no 0.209 0 0
1 73 LYS QG 49 yes 100.0 98.9 17.481 17.668 0.187 32 15 yes 0.592 0 10
1 74 GLY QA 16 yes 100.0 59.1 4.295 7.268 2.973 52 11 no 0.061 0 0
1 75 LYS QB 90 yes 100.0 100.0 1.198 1.198 0.000 15 8 yes 0.884 0 10
1 75 LYS QD 48 yes 100.0 93.0 2.485 2.670 0.186 32 15 yes 1.355 9 13
1 75 LYS QE 69 yes 80.0 54.1 0.499 0.923 0.424 22 7 yes 0.636 0 9
1 75 LYS QG 68 yes 100.0 88.9 1.306 1.470 0.164 23 13 yes 0.782 0 12
1 76 GLY QA 5 yes 100.0 95.0 29.319 30.856 1.537 84 17 no 0.149 0 0
1 77 HIS QB 67 yes 100.0 96.7 1.404 1.451 0.048 23 8 no 0.293 0 0
1 79 ASP QB 51 yes 100.0 98.6 10.180 10.326 0.146 31 8 yes 0.896 0 10
1 81 GLU QB 32 yes 100.0 87.6 2.437 2.783 0.345 44 6 no 0.540 0 3
1 81 GLU QG 64 no 60.0 72.7 0.080 0.111 0.030 24 4 no 0.460 0 0
1 82 ILE QG 41 no 60.0 21.3 0.231 1.085 0.854 36 16 yes 0.661 0 9
1 83 GLU QB 36 yes 100.0 92.4 21.465 23.224 1.759 41 12 yes 0.711 0 10
1 83 GLU QG 62 yes 100.0 97.9 0.441 0.451 0.009 26 15 no 0.417 0 0
1 85 ILE QG 82 yes 100.0 99.8 11.374 11.402 0.027 17 6 no 0.167 0 0
1 86 PHE QB 19 yes 100.0 92.1 51.476 55.876 4.400 51 17 no 0.505 0 1
1 86 PHE QD 20 yes 100.0 74.1 0.195 0.263 0.068 51 19 no 0.148 0 0
1 86 PHE QE 31 no 80.0 20.2 0.003 0.015 0.012 46 24 no 0.243 0 0
1 88 LYS QB 60 yes 100.0 47.7 1.110 2.328 1.217 27 8 no 0.000 0 0
1 88 LYS QD 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 LYS QG 112 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 89 TYR QB 59 yes 100.0 95.7 13.612 14.221 0.608 27 8 no 0.373 0 0
1 89 TYR QD 103 no 100.0 18.2 0.010 0.055 0.045 11 4 no 0.415 0 0
1 89 TYR QE 127 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 90 ASP QB 25 yes 100.0 99.9 32.717 32.763 0.046 48 19 no 0.386 0 0
1 91 GLN QB 101 no 80.0 97.3 0.004 0.004 0.000 11 3 no 0.135 0 0
1 91 GLN QE 129 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 91 GLN QG 100 no 100.0 98.8 0.009 0.009 0.000 11 3 no 0.293 0 0
1 92 ASP QB 56 yes 100.0 99.9 0.643 0.644 0.001 29 16 no 0.098 0 0
1 93 GLY QA 3 yes 100.0 92.1 60.701 65.924 5.223 97 15 no 0.070 0 0
1 94 ASP QB 43 yes 100.0 97.4 12.173 12.494 0.321 35 19 no 0.729 0 4
1 95 GLN QB 22 yes 100.0 95.3 3.053 3.203 0.150 51 31 no 0.758 0 1
1 95 GLN QE 13 no 100.0 79.1 8.495 10.738 2.243 58 34 yes 1.118 8 47
1 95 GLN QG 10 yes 100.0 91.4 8.003 8.756 0.753 64 38 no 0.779 0 1
1 96 GLU QB 52 no 100.0 76.1 0.051 0.067 0.016 31 12 no 0.413 0 0
1 96 GLU QG 55 no 60.0 22.2 0.880 3.973 3.092 29 14 yes 1.851 8 21
1 97 LEU QB 47 yes 100.0 99.3 0.994 1.001 0.007 32 15 no 0.125 0 0
1 97 LEU QD 46 no 100.0 67.2 1.444 2.150 0.706 33 14 yes 0.818 0 11
1 99 GLU QB 54 yes 100.0 97.8 0.130 0.133 0.003 29 9 no 0.132 0 0
1 99 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 100 HIS QB 57 no 100.0 87.7 0.049 0.056 0.007 28 10 no 0.253 0 0
1 101 GLU QB 42 yes 100.0 76.2 5.993 7.869 1.875 35 14 no 0.114 0 0
1 101 GLU QG 39 yes 100.0 99.0 1.191 1.203 0.012 38 12 no 0.247 0 0
1 102 HIS QB 45 yes 100.0 100.0 0.970 0.970 0.000 33 11 no 0.000 0 0
1 103 GLN QB 65 yes 100.0 85.7 7.216 8.420 1.204 24 6 no 0.257 0 0
1 103 GLN QE 120 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 103 GLN QG 108 no 20.0 100.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 104 GLN QB 79 yes 100.0 85.9 8.234 9.590 1.356 17 5 no 0.338 0 0
1 104 GLN QE 72 no 100.0 99.8 3.670 3.676 0.006 20 7 no 0.114 0 0
1 104 GLN QG 83 yes 100.0 100.0 7.667 7.667 0.000 17 7 no 0.047 0 0
1 105 MET QB 81 yes 100.0 98.7 4.189 4.245 0.056 17 6 no 0.337 0 0
1 105 MET QG 114 no 50.0 99.7 0.033 0.033 0.000 7 1 no 0.404 0 0
1 106 ARG QB 84 yes 100.0 100.0 0.704 0.704 0.000 16 5 no 0.000 0 0
1 106 ARG QD 122 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 106 ARG QG 113 no 10.0 100.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 107 ASP QB 75 yes 100.0 89.7 1.827 2.037 0.210 19 6 no 0.860 0 4
1 108 ASP QB 88 yes 100.0 100.0 0.138 0.138 0.000 15 3 no 0.000 0 0
1 109 LEU QB 80 yes 100.0 97.8 6.114 6.251 0.136 17 6 no 0.382 0 0
1 109 LEU QD 109 no 100.0 43.8 0.057 0.129 0.073 8 0 no 0.317 0 0
1 110 GLU QB 70 no 100.0 78.1 6.475 8.292 1.817 21 8 no 0.860 0 5
1 110 GLU QG 107 no 100.0 90.5 0.052 0.057 0.005 10 4 no 0.382 0 0
1 111 LYS QB 77 yes 100.0 69.7 0.592 0.849 0.257 18 7 no 0.508 0 1
1 111 LYS QD 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 LYS QE 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 LYS QG 118 no 90.0 92.7 0.334 0.361 0.026 6 2 no 0.377 0 0
1 112 GLU QB 95 yes 100.0 96.7 0.292 0.302 0.010 13 3 no 0.189 0 0
1 112 GLU QG 117 yes 100.0 96.1 0.207 0.215 0.008 6 2 no 0.118 0 0
1 113 ARG QB 102 no 100.0 100.0 0.000 0.000 0.000 11 4 no 0.022 0 0
1 113 ARG QD 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 ARG QG 115 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 114 GLU QB 97 no 100.0 100.0 0.058 0.058 0.000 13 4 no 0.333 0 0
1 114 GLU QG 110 no 90.0 96.6 0.006 0.007 0.000 8 2 no 0.215 0 0
1 115 ASP QB 98 yes 100.0 88.5 0.628 0.710 0.082 13 5 no 0.375 0 0
1 116 LEU QB 105 yes 100.0 100.0 0.347 0.347 0.000 10 3 no 0.000 0 0
1 116 LEU QD 111 yes 100.0 100.0 0.310 0.310 0.000 7 0 no 0.000 0 0
1 117 ASP QB 87 yes 100.0 100.0 0.623 0.623 0.000 15 3 no 0.000 0 0
1 118 LEU QB 104 yes 100.0 100.0 3.153 3.153 0.000 10 3 no 0.134 0 0
1 118 LEU QD 96 no 90.0 58.5 0.678 1.158 0.480 13 4 yes 1.655 9 9
1 119 ASP QB 73 yes 80.0 59.2 1.364 2.303 0.938 20 9 yes 1.062 2 6
1 120 HIS QB 74 yes 100.0 98.1 0.933 0.951 0.018 19 6 no 0.482 0 0
1 121 SER QB 106 no 70.0 92.8 0.004 0.004 0.000 10 4 no 0.194 0 0
1 122 SER QB 93 no 100.0 16.9 0.020 0.117 0.097 14 6 no 0.397 0 0
1 123 LEU QB 116 yes 100.0 100.0 0.219 0.219 0.000 6 2 no 0.000 0 0
1 123 LEU QD 128 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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