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 |
|
|
562688 |
2luc   |
18425 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2luc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 144
_Stereo_assign_list.Swap_count 48
_Stereo_assign_list.Swap_percentage 33.3
_Stereo_assign_list.Deassign_count 32
_Stereo_assign_list.Deassign_percentage 22.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 79.068
_Stereo_assign_list.Total_e_high_states 690.899
_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 7 PRO QB 116 yes 100.0 97.2 1.634 1.682 0.048 19 10 no 0.630 0 1
1 11 GLU QG 20 yes 95.0 65.8 0.979 1.489 0.510 47 24 no 0.717 0 1
1 12 ARG QG 102 yes 100.0 99.8 5.641 5.655 0.014 26 11 no 0.241 0 0
1 13 CYS QB 14 no 40.0 34.5 2.616 7.572 4.956 56 27 yes 1.254 14 27
1 15 GLU QG 36 no 100.0 98.7 3.428 3.473 0.045 42 13 no 0.176 0 0
1 16 SER QB 74 yes 85.0 75.2 0.545 0.724 0.179 33 8 no 0.744 0 4
1 17 LEU QB 50 yes 100.0 54.2 0.716 1.321 0.605 40 27 no 0.993 0 5
1 17 LEU QD 2 no 100.0 86.1 27.672 32.127 4.455 80 54 yes 1.012 1 13
1 20 VAL QG 12 no 100.0 98.3 9.364 9.530 0.166 59 30 no 0.545 0 1
1 21 PHE QB 28 no 85.0 77.8 2.314 2.973 0.659 45 28 no 0.463 0 0
1 23 LYS QB 136 yes 100.0 95.0 0.612 0.644 0.032 11 8 no 0.630 0 1
1 23 LYS QG 96 no 100.0 91.9 0.064 0.069 0.006 26 4 no 0.182 0 0
1 24 TYR QB 56 no 100.0 86.6 3.017 3.483 0.465 38 24 yes 1.050 1 6
1 26 GLY QA 130 no 80.0 48.4 0.016 0.032 0.017 16 7 no 0.294 0 0
1 27 LYS QB 114 no 100.0 96.7 0.480 0.497 0.017 19 9 no 0.630 0 1
1 28 ASP QB 124 no 95.0 90.9 0.513 0.564 0.051 17 6 no 0.630 0 1
1 29 GLY QA 138 no 10.0 100.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 34 LEU QB 16 no 100.0 85.9 7.465 8.689 1.225 51 41 no 0.801 0 2
1 34 LEU QD 10 no 100.0 99.7 23.841 23.906 0.064 60 37 no 0.275 0 0
1 35 SER QB 118 yes 100.0 99.5 0.835 0.839 0.004 18 3 no 0.095 0 0
1 38 GLU QB 88 yes 100.0 92.5 1.795 1.940 0.145 31 18 yes 1.004 1 2
1 39 PHE QB 18 no 45.0 2.1 0.070 3.289 3.219 49 32 yes 1.615 18 41
1 40 LEU QB 66 yes 100.0 92.4 0.931 1.008 0.077 34 15 no 0.170 0 0
1 40 LEU QD 70 no 100.0 98.6 7.158 7.261 0.103 34 27 no 0.269 0 0
1 42 PHE QB 104 no 80.0 85.0 2.945 3.466 0.521 26 18 no 0.968 0 3
1 44 ASN QB 90 no 40.0 29.7 0.139 0.470 0.330 31 23 yes 1.203 3 9
1 46 GLU QB 22 no 100.0 82.3 0.661 0.804 0.142 46 30 no 0.381 0 0
1 47 LEU QB 42 no 100.0 96.3 2.153 2.236 0.083 41 19 no 0.320 0 0
1 47 LEU QD 32 no 100.0 99.7 12.987 13.021 0.034 43 17 no 0.229 0 0
1 53 ASN QB 132 no 90.0 78.1 0.624 0.799 0.175 16 10 no 0.166 0 0
1 57 PRO QB 128 yes 100.0 100.0 0.202 0.202 0.000 17 9 no 0.004 0 0
1 58 GLY QA 112 no 100.0 96.6 3.088 3.196 0.108 20 5 no 0.147 0 0
1 59 VAL QG 38 no 100.0 93.8 7.168 7.641 0.473 42 20 yes 1.191 7 7
1 60 LEU QB 26 yes 100.0 80.5 4.146 5.153 1.007 46 35 no 0.266 0 0
1 60 LEU QD 40 no 100.0 99.3 8.387 8.443 0.056 42 35 no 0.204 0 0
1 61 ASP QB 82 no 100.0 92.7 1.863 2.010 0.147 33 26 no 0.576 0 4
1 62 ARG QB 108 no 100.0 98.5 0.846 0.858 0.013 24 17 no 0.056 0 0
1 62 ARG QD 62 no 45.0 30.8 0.146 0.473 0.328 36 21 no 0.506 0 1
1 62 ARG QG 34 no 100.0 99.1 1.690 1.706 0.016 43 25 no 0.147 0 0
1 63 MET QB 60 yes 100.0 96.1 1.298 1.351 0.053 37 23 no 0.150 0 0
1 63 MET QG 30 yes 100.0 94.1 3.139 3.337 0.197 44 31 no 0.576 0 4
1 64 MET QB 106 no 60.0 38.9 0.077 0.198 0.121 24 15 no 0.576 0 4
1 67 LEU QB 58 yes 100.0 91.9 3.236 3.522 0.286 37 19 no 0.385 0 0
1 67 LEU QD 68 no 100.0 99.9 22.049 22.061 0.012 34 17 no 0.088 0 0
1 68 ASP QB 6 yes 100.0 89.7 6.659 7.423 0.764 68 40 no 0.576 0 1
1 70 ASN QB 111 yes 100.0 89.8 1.801 2.005 0.204 20 5 no 0.282 0 0
1 72 ASP QB 94 no 80.0 18.0 0.402 2.229 1.827 27 16 yes 1.254 2 5
1 73 GLY QA 54 no 100.0 92.7 1.078 1.164 0.085 38 17 no 0.842 0 2
1 74 GLN QB 44 no 100.0 55.1 1.836 3.334 1.498 41 22 yes 1.507 2 5
1 75 LEU QB 8 no 100.0 79.9 8.242 10.313 2.071 64 42 yes 1.039 1 2
1 75 LEU QD 52 no 100.0 99.7 22.480 22.538 0.058 39 26 no 0.264 0 0
1 76 ASP QB 48 yes 85.0 88.2 5.078 5.756 0.678 40 14 yes 1.861 1 6
1 77 PHE QB 78 yes 75.0 25.9 1.145 4.420 3.275 33 21 yes 1.365 5 11
1 80 PHE QB 80 yes 100.0 91.1 3.530 3.874 0.344 33 24 no 0.424 0 0
1 81 LEU QB 98 no 100.0 90.5 1.354 1.496 0.143 26 10 no 0.339 0 0
1 81 LEU QD 4 no 100.0 96.0 41.089 42.811 1.722 79 54 no 0.598 0 3
1 82 ASN QB 87 yes 95.0 88.1 1.803 2.047 0.243 31 18 no 0.704 0 3
1 83 LEU QB 64 no 100.0 77.0 1.044 1.355 0.312 35 23 yes 1.091 1 1
1 83 LEU QD 72 no 100.0 94.7 1.402 1.481 0.079 34 29 no 0.269 0 0
1 85 GLY QA 134 no 100.0 100.0 0.286 0.286 0.000 15 8 no 0.033 0 0
1 86 GLY QA 142 no 100.0 98.9 0.004 0.004 0.000 6 4 no 0.181 0 0
1 87 LEU QB 101 yes 100.0 98.6 2.788 2.826 0.039 26 11 no 0.252 0 0
1 87 LEU QD 46 no 100.0 96.8 4.560 4.711 0.151 41 28 no 0.273 0 0
1 89 MET QG 24 yes 90.0 64.9 5.241 8.073 2.832 46 33 yes 1.844 14 19
1 93 ASP QB 92 no 80.0 55.9 2.135 3.819 1.684 29 19 yes 1.407 9 13
1 96 LEU QB 76 yes 100.0 98.6 2.865 2.904 0.040 33 13 no 0.247 0 0
1 96 LEU QD 84 no 100.0 98.6 6.219 6.305 0.087 31 17 no 0.216 0 0
1 99 VAL QG 122 no 100.0 100.0 3.357 3.358 0.001 17 4 no 0.000 0 0
1 100 PRO QB 127 yes 100.0 85.9 0.433 0.504 0.071 17 9 no 0.378 0 0
1 100 PRO QD 120 no 60.0 94.4 0.451 0.478 0.027 18 7 yes 1.095 2 12
1 100 PRO QG 140 no 35.0 25.5 0.002 0.008 0.006 8 3 no 0.141 0 0
1 102 GLN QB 144 no 10.0 100.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 7 PRO QB 115 yes 100.0 97.1 1.637 1.685 0.048 19 10 no 0.631 0 1
2 11 GLU QG 19 yes 95.0 61.8 1.014 1.640 0.626 47 24 no 0.718 0 1
2 12 ARG QG 100 yes 100.0 99.8 5.639 5.653 0.014 26 11 no 0.241 0 0
2 13 CYS QB 13 no 40.0 34.6 2.617 7.572 4.955 56 27 yes 2.912 16 26
2 15 GLU QG 35 no 100.0 98.7 3.424 3.469 0.045 42 13 no 0.174 0 0
2 16 SER QB 73 yes 85.0 75.0 0.540 0.720 0.180 33 8 no 0.743 0 4
2 17 LEU QB 49 yes 100.0 53.8 0.717 1.332 0.615 40 27 no 0.995 0 5
2 17 LEU QD 1 no 100.0 86.1 27.672 32.129 4.458 80 54 yes 1.012 1 21
2 20 VAL QG 11 no 100.0 98.3 9.364 9.531 0.166 59 30 no 0.546 0 1
2 21 PHE QB 27 no 85.0 77.9 2.315 2.974 0.658 45 28 no 0.463 0 0
2 23 LYS QB 135 yes 100.0 95.0 0.611 0.643 0.032 11 8 no 0.631 0 1
2 23 LYS QG 95 no 100.0 91.9 0.064 0.070 0.006 26 4 no 0.184 0 0
2 24 TYR QB 55 no 100.0 86.6 3.018 3.483 0.465 38 24 yes 1.052 1 6
2 26 GLY QA 129 no 80.0 48.6 0.016 0.032 0.017 16 7 no 0.293 0 0
2 27 LYS QB 113 no 100.0 96.6 0.483 0.499 0.017 19 9 no 0.631 0 1
2 28 ASP QB 123 no 95.0 90.9 0.513 0.565 0.052 17 6 no 0.631 0 1
2 29 GLY QA 137 no 10.0 100.0 0.000 0.000 0.000 9 5 no 0.000 0 0
2 34 LEU QB 15 no 100.0 85.9 7.466 8.689 1.223 51 41 no 0.801 0 2
2 34 LEU QD 9 no 100.0 99.7 23.837 23.902 0.064 60 37 no 0.274 0 0
2 35 SER QB 117 yes 100.0 99.6 0.836 0.840 0.004 18 3 no 0.093 0 0
2 38 GLU QB 86 yes 100.0 92.5 1.793 1.938 0.145 31 18 yes 1.000 1 2
2 39 PHE QB 17 no 45.0 2.2 0.071 3.288 3.217 49 32 yes 1.615 18 41
2 40 LEU QB 65 yes 100.0 92.4 0.932 1.009 0.077 34 15 no 0.173 0 0
2 40 LEU QD 69 no 100.0 98.6 7.159 7.261 0.102 34 27 no 0.268 0 0
2 42 PHE QB 103 no 80.0 85.0 2.944 3.465 0.521 26 18 no 0.968 0 3
2 44 ASN QB 89 no 40.0 29.1 0.136 0.469 0.333 31 23 yes 1.207 3 9
2 46 GLU QB 21 no 100.0 82.3 0.661 0.803 0.143 46 30 no 0.382 0 0
2 47 LEU QB 41 no 100.0 96.3 2.155 2.237 0.083 41 19 no 0.324 0 0
2 47 LEU QD 31 no 100.0 99.7 12.988 13.022 0.034 43 17 no 0.230 0 0
2 53 ASN QB 131 no 90.0 78.0 0.620 0.795 0.175 16 10 no 0.166 0 0
2 57 PRO QB 126 yes 100.0 100.0 0.202 0.202 0.000 17 9 no 0.002 0 0
2 58 GLY QA 110 no 100.0 96.6 3.094 3.202 0.109 20 5 no 0.152 0 0
2 59 VAL QG 37 no 100.0 93.8 7.168 7.642 0.474 42 20 yes 1.194 7 7
2 60 LEU QB 25 yes 100.0 80.5 4.147 5.154 1.007 46 35 no 0.266 0 0
2 60 LEU QD 39 no 100.0 99.3 8.389 8.445 0.056 42 35 no 0.203 0 0
2 61 ASP QB 81 no 100.0 92.7 1.860 2.008 0.147 33 26 no 0.576 0 4
2 62 ARG QB 107 no 100.0 98.5 0.845 0.858 0.013 24 17 no 0.057 0 0
2 62 ARG QD 61 no 45.0 31.0 0.147 0.474 0.327 36 21 no 0.504 0 1
2 62 ARG QG 33 no 100.0 99.1 1.694 1.710 0.016 43 25 no 0.152 0 0
2 63 MET QB 59 yes 100.0 96.1 1.297 1.349 0.053 37 23 no 0.152 0 0
2 63 MET QG 29 yes 100.0 94.1 3.136 3.334 0.198 44 31 no 0.576 0 4
2 64 MET QB 105 no 60.0 39.1 0.078 0.198 0.121 24 15 no 0.576 0 4
2 67 LEU QB 57 yes 100.0 91.9 3.232 3.518 0.286 37 19 no 0.386 0 0
2 67 LEU QD 67 no 100.0 99.9 22.050 22.062 0.012 34 17 no 0.087 0 0
2 68 ASP QB 5 yes 100.0 89.7 6.655 7.419 0.764 68 40 no 0.577 0 1
2 70 ASN QB 109 yes 100.0 89.9 1.808 2.011 0.204 20 5 no 0.280 0 0
2 72 ASP QB 93 no 80.0 17.9 0.400 2.233 1.833 27 16 yes 1.248 2 5
2 73 GLY QA 53 no 100.0 92.7 1.077 1.162 0.085 38 17 no 0.839 0 2
2 74 GLN QB 43 no 100.0 55.1 1.836 3.334 1.498 41 22 yes 1.509 2 5
2 75 LEU QB 7 no 100.0 79.9 8.243 10.312 2.069 64 42 yes 1.034 1 2
2 75 LEU QD 51 no 100.0 99.7 22.485 22.542 0.057 39 26 no 0.261 0 0
2 76 ASP QB 47 yes 85.0 88.2 5.078 5.756 0.678 40 14 yes 1.858 1 6
2 77 PHE QB 77 yes 75.0 26.1 1.156 4.427 3.271 33 21 yes 1.364 5 11
2 80 PHE QB 79 yes 100.0 91.1 3.529 3.874 0.344 33 24 no 0.424 0 0
2 81 LEU QB 97 no 100.0 90.5 1.353 1.496 0.142 26 10 no 0.335 0 0
2 81 LEU QD 3 no 100.0 96.0 41.121 42.844 1.723 79 54 no 0.600 0 3
2 82 ASN QB 85 yes 95.0 88.2 1.805 2.046 0.242 31 18 no 0.700 0 3
2 83 LEU QB 63 no 100.0 77.0 1.042 1.354 0.312 35 23 yes 1.086 1 1
2 83 LEU QD 71 no 100.0 94.7 1.404 1.483 0.079 34 29 no 0.268 0 0
2 85 GLY QA 133 no 100.0 100.0 0.286 0.286 0.000 15 8 no 0.028 0 0
2 86 GLY QA 141 no 100.0 98.8 0.004 0.004 0.000 6 4 no 0.180 0 0
2 87 LEU QB 99 yes 100.0 98.7 2.784 2.822 0.038 26 11 no 0.250 0 0
2 87 LEU QD 45 no 100.0 96.8 4.559 4.710 0.151 41 28 no 0.272 0 0
2 89 MET QG 23 yes 90.0 64.2 5.339 8.312 2.973 46 33 yes 1.846 14 19
2 93 ASP QB 91 no 80.0 55.9 2.137 3.821 1.683 29 19 yes 1.409 9 13
2 96 LEU QB 75 yes 100.0 98.6 2.860 2.899 0.040 33 13 no 0.248 0 0
2 96 LEU QD 83 no 100.0 98.6 6.208 6.295 0.087 31 17 no 0.218 0 0
2 99 VAL QG 121 no 100.0 100.0 3.364 3.365 0.001 17 4 no 0.000 0 0
2 100 PRO QB 125 yes 100.0 85.8 0.429 0.500 0.071 17 9 no 0.378 0 0
2 100 PRO QD 119 no 60.0 94.4 0.452 0.479 0.027 18 7 yes 1.098 2 12
2 100 PRO QG 139 no 35.0 25.7 0.002 0.008 0.006 8 3 no 0.140 0 0
2 102 GLN QB 143 no 5.0 100.0 0.000 0.000 0.000 4 2 no 0.000 0 0
stop_
save_
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