NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
651120 |
6kqv   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6kqv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 102
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 6.9
_Stereo_assign_list.Deassign_count 49
_Stereo_assign_list.Deassign_percentage 48.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 55.500
_Stereo_assign_list.Total_e_high_states 238.346
_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 1 LYS QB 74 no 50.0 25.4 0.139 0.546 0.407 4 0 yes 1.562 3 4
1 1 LYS QD 89 yes 100.0 76.7 2.102 2.740 0.637 3 3 no 0.491 0 0
1 1 LYS QE 81 no 90.0 86.8 0.812 0.935 0.123 4 4 no 0.491 0 0
1 2 GLN QB 73 no 60.0 38.6 0.132 0.341 0.210 4 0 yes 0.858 0 5
1 2 GLN QG 101 no 10.0 100.0 0.010 0.010 0.000 1 0 no 0.000 0 0
1 3 LYS QB 16 no 90.0 58.5 7.051 12.044 4.994 13 4 yes 4.130 10 10
1 3 LYS QD 51 no 40.0 4.2 0.077 1.835 1.757 7 2 yes 1.824 4 6
1 3 LYS QG 56 no 80.0 73.0 3.536 4.842 1.306 6 1 yes 1.330 2 5
1 4 VAL QG 30 no 70.0 88.7 0.006 0.007 0.001 10 3 no 0.176 0 0
1 5 LEU QB 80 yes 100.0 98.3 0.421 0.428 0.007 4 2 no 0.270 0 0
1 5 LEU QD 102 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 7 VAL QG 37 yes 100.0 100.0 0.427 0.427 0.000 9 4 no 0.000 0 0
1 8 PHE QB 50 yes 90.0 95.0 2.108 2.218 0.110 7 2 no 0.908 0 1
1 8 PHE QD 83 no 100.0 99.9 3.166 3.171 0.005 3 0 no 0.092 0 0
1 9 TYR QB 52 no 10.0 42.6 0.204 0.479 0.275 7 3 yes 1.369 1 2
1 10 PHE QB 88 no 90.0 77.5 0.805 1.038 0.234 3 1 no 0.913 0 1
1 10 PHE QD 100 no 100.0 98.9 0.827 0.836 0.009 1 0 no 0.306 0 0
1 12 ARG QB 55 no 100.0 97.5 0.835 0.857 0.021 6 1 no 0.108 0 0
1 12 ARG QD 49 no 60.0 34.3 0.805 2.347 1.542 7 2 yes 2.154 5 9
1 13 GLU QB 18 no 100.0 87.8 2.794 3.180 0.387 12 3 yes 1.218 3 3
1 14 PRO QB 82 no 100.0 100.0 3.545 3.546 0.001 3 0 no 0.048 0 0
1 14 PRO QG 78 no 100.0 100.0 1.147 1.147 0.000 4 1 no 0.000 0 0
1 15 HIS QB 94 no 80.0 99.9 0.052 0.052 0.000 2 0 no 0.027 0 0
1 16 SER QB 35 no 70.0 75.1 1.529 2.036 0.507 9 3 yes 1.322 3 4
1 17 LYS QB 97 no 70.0 68.8 0.176 0.255 0.080 2 1 yes 0.548 0 5
1 17 LYS QD 77 no 70.0 72.2 0.676 0.937 0.260 4 1 yes 1.580 3 7
1 18 PRO QB 93 no 100.0 100.0 0.004 0.004 0.000 2 0 no 0.194 0 0
1 19 ILE QG 99 no 90.0 100.0 0.030 0.030 0.000 1 0 no 0.000 0 0
1 20 LYS QB 41 no 50.0 84.8 1.190 1.403 0.213 8 1 yes 1.709 5 5
1 20 LYS QD 61 no 70.0 91.9 0.836 0.910 0.074 6 2 yes 1.599 4 6
1 20 LYS QG 98 no 80.0 58.8 0.030 0.052 0.021 2 2 no 0.000 0 0
1 21 PHE QB 11 no 100.0 86.6 0.959 1.107 0.148 16 9 no 0.230 0 0
1 21 PHE QD 62 no 90.0 98.2 1.648 1.679 0.031 6 3 no 0.496 0 0
1 22 LEU QB 76 yes 80.0 61.9 0.997 1.611 0.614 4 1 no 0.340 0 0
1 22 LEU QD 72 no 80.0 90.6 4.122 4.548 0.426 4 0 yes 1.229 3 4
1 23 VAL QG 3 no 70.0 99.9 0.063 0.063 0.000 18 5 no 0.025 0 0
1 24 SER QB 38 no 40.0 3.5 0.059 1.668 1.609 9 5 yes 1.533 3 4
1 25 VAL QG 15 no 100.0 97.3 12.829 13.189 0.360 14 6 no 0.435 0 0
1 26 SER QB 17 no 60.0 23.0 0.516 2.240 1.724 12 3 yes 2.638 3 9
1 27 LYS QB 21 no 80.0 61.8 0.808 1.307 0.499 11 2 yes 1.365 3 3
1 28 GLU QB 54 no 70.0 49.2 0.094 0.190 0.097 6 0 no 0.874 0 1
1 28 GLU QG 67 no 70.0 41.3 0.485 1.177 0.691 5 1 yes 1.784 2 4
1 30 SER QB 60 no 70.0 45.0 1.906 4.237 2.331 6 2 yes 1.648 6 8
1 33 SER QB 69 no 30.0 73.0 0.162 0.222 0.060 5 2 no 0.484 0 0
1 34 GLU QB 59 no 100.0 100.0 1.273 1.273 0.000 6 2 no 0.000 0 0
1 34 GLU QG 29 yes 100.0 60.0 1.632 2.719 1.088 10 2 yes 1.988 3 3
1 35 VAL QG 9 no 100.0 100.0 4.566 4.566 0.000 16 5 no 0.031 0 0
1 36 LEU QB 66 no 100.0 96.4 1.425 1.478 0.053 5 1 no 0.484 0 0
1 36 LEU QD 5 no 90.0 78.7 9.786 12.436 2.650 18 6 yes 2.768 8 11
1 37 ASP QB 19 no 50.0 49.9 0.978 1.959 0.982 12 4 yes 0.673 0 5
1 38 SER QB 24 no 100.0 94.2 1.468 1.558 0.090 11 4 no 0.306 0 0
1 39 LEU QB 6 no 50.0 62.5 2.762 4.417 1.655 18 8 yes 2.214 16 20
1 39 LEU QD 12 no 50.0 6.3 0.088 1.406 1.318 15 3 yes 1.602 6 12
1 40 SER QB 96 no 60.0 61.1 1.197 1.959 0.762 2 1 yes 0.794 0 6
1 41 GLN QB 39 no 100.0 99.6 2.131 2.139 0.008 8 0 no 0.153 0 0
1 41 GLN QG 45 no 70.0 54.8 0.106 0.194 0.087 7 0 no 0.552 0 2
1 42 SER QB 7 no 100.0 99.6 5.178 5.200 0.022 17 4 no 0.256 0 0
1 43 VAL QG 1 no 100.0 100.0 9.999 9.999 0.000 30 11 no 0.000 0 0
1 44 HIS QB 28 no 70.0 81.0 2.001 2.469 0.468 10 2 no 0.630 0 3
1 45 VAL QG 4 no 100.0 92.3 8.869 9.604 0.735 18 6 yes 1.266 4 7
1 46 LYS QB 65 no 90.0 89.4 0.941 1.052 0.111 5 1 yes 1.052 1 1
1 46 LYS QE 87 no 40.0 51.7 0.868 1.680 0.812 3 1 yes 1.949 6 8
1 48 GLU QB 40 no 90.0 93.7 3.490 3.725 0.236 8 1 no 0.992 0 2
1 48 GLU QG 47 no 60.0 29.8 0.448 1.500 1.052 7 1 yes 1.227 7 15
1 49 ASN QB 2 no 90.0 70.9 3.328 4.694 1.366 20 7 yes 1.648 6 12
1 50 LEU QB 34 no 50.0 1.8 0.043 2.436 2.393 10 5 no 0.986 0 10
1 50 LEU QD 32 no 80.0 85.4 0.928 1.086 0.158 10 4 no 0.390 0 0
1 51 ARG QB 58 no 100.0 85.8 1.967 2.292 0.325 6 2 no 0.986 0 4
1 51 ARG QD 57 no 60.0 32.6 1.183 3.631 2.448 6 2 yes 2.018 12 18
1 52 LEU QB 13 no 90.0 91.9 2.769 3.014 0.245 14 1 yes 1.427 1 1
1 52 LEU QD 43 no 80.0 95.7 1.050 1.098 0.047 8 3 no 0.665 0 1
1 54 GLU QB 31 no 90.0 76.7 1.076 1.402 0.327 10 4 yes 1.461 1 2
1 54 GLU QG 42 no 50.0 97.5 1.242 1.274 0.032 8 2 no 0.399 0 0
1 55 VAL QG 8 no 100.0 98.7 2.652 2.688 0.036 16 4 no 0.389 0 0
1 56 ILE QG 86 no 50.0 9.5 0.053 0.555 0.502 3 1 yes 1.590 2 3
1 57 LYS QE 92 no 50.0 44.6 0.838 1.880 1.042 2 0 yes 2.194 3 5
1 59 ARG QB 53 no 60.0 86.3 0.663 0.768 0.105 7 4 no 0.428 0 0
1 59 ARG QD 85 no 60.0 28.4 0.030 0.105 0.075 3 1 no 0.589 0 2
1 59 ARG QG 79 no 60.0 18.3 0.088 0.478 0.390 4 2 yes 1.569 2 3
1 63 VAL QG 20 no 90.0 92.0 1.895 2.059 0.164 12 5 no 0.969 0 2
1 64 PHE QB 33 no 80.0 79.0 1.341 1.698 0.357 10 5 no 0.775 0 2
1 64 PHE QD 23 no 100.0 96.0 17.350 18.064 0.714 11 4 yes 1.372 1 4
1 65 LEU QB 25 yes 90.0 24.3 0.112 0.461 0.349 11 6 no 0.969 0 5
1 65 LEU QD 95 no 100.0 100.0 0.003 0.003 0.000 2 1 no 0.183 0 0
1 68 HIS QB 64 no 50.0 68.3 0.942 1.379 0.437 6 4 yes 1.105 1 4
1 71 ASP QB 36 no 70.0 42.1 3.407 8.092 4.684 9 4 yes 1.740 11 14
1 74 SER QB 71 no 20.0 14.5 0.022 0.150 0.128 4 0 no 0.989 0 2
1 76 SER QB 75 no 80.0 67.0 0.242 0.361 0.119 4 1 no 0.703 0 2
1 77 ASP QB 26 no 60.0 18.5 0.246 1.327 1.081 10 0 yes 1.508 7 9
1 79 LEU QB 22 no 100.0 83.1 0.952 1.146 0.194 11 4 yes 1.273 1 1
1 79 LEU QD 46 no 50.0 31.9 0.157 0.494 0.337 7 1 yes 0.921 0 6
1 80 LEU QB 27 no 60.0 86.5 1.870 2.162 0.292 10 1 yes 1.613 13 16
1 80 LEU QD 10 no 90.0 89.5 3.215 3.593 0.378 16 6 yes 1.203 2 3
1 81 CYS QB 44 no 60.0 68.5 0.615 0.898 0.283 7 0 yes 1.213 6 8
1 82 PHE QB 14 no 80.0 77.6 0.796 1.026 0.230 14 5 yes 1.043 1 2
1 82 PHE QD 68 no 100.0 97.1 11.422 11.768 0.346 5 2 yes 1.519 1 3
1 83 GLU QB 48 no 70.0 84.8 0.471 0.556 0.084 7 2 yes 1.691 1 4
1 84 LEU QB 63 no 60.0 3.6 0.043 1.177 1.134 6 4 no 0.992 0 3
1 84 LEU QD 70 no 50.0 86.6 0.099 0.114 0.015 5 3 no 0.000 0 0
1 86 SER QB 84 no 50.0 27.6 0.274 0.993 0.719 3 1 yes 1.700 2 7
1 88 GLU QB 91 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.116 0 0
1 88 GLU QG 90 no 50.0 70.2 0.140 0.199 0.059 2 0 no 0.824 0 4
stop_
save_
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