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 |
|
|
640464 |
6e9m   |
30505 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6e9m
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 125
_Stereo_assign_list.Swap_count 37
_Stereo_assign_list.Swap_percentage 29.6
_Stereo_assign_list.Deassign_count 31
_Stereo_assign_list.Deassign_percentage 24.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 34.679
_Stereo_assign_list.Total_e_high_states 143.646
_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 2 SER QB 118 no 70.0 14.5 0.013 0.092 0.078 2 0 no 0.514 0 7
1 4 TRP QB 2 no 100.0 99.9 1.439 1.440 0.001 18 6 no 0.092 0 0
1 5 GLU QB 94 yes 85.0 94.7 1.769 1.869 0.100 4 1 yes 1.400 1 1
1 5 GLU QG 110 no 25.0 52.0 0.010 0.020 0.010 3 1 no 0.348 0 0
1 7 LYS QB 109 no 50.0 99.2 0.060 0.061 0.001 3 1 no 0.000 0 0
1 7 LYS QD 108 no 60.0 50.1 0.304 0.607 0.303 3 1 yes 1.306 6 11
1 7 LYS QE 123 no 35.0 44.1 0.000 0.001 0.000 2 2 no 0.000 0 0
1 7 LYS QG 86 no 65.0 68.0 0.502 0.739 0.237 5 2 yes 1.179 8 13
1 9 GLY QA 104 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 10 SER QB 56 no 60.0 8.4 0.066 0.794 0.727 8 0 yes 1.397 4 16
1 11 CYS QB 35 no 85.0 33.7 0.306 0.909 0.603 11 5 no 0.340 0 0
1 12 ASN QB 85 yes 95.0 98.6 0.558 0.566 0.008 5 2 no 0.188 0 0
1 12 ASN QD 59 no 100.0 94.3 0.077 0.082 0.005 8 2 no 0.459 0 0
1 14 GLY QA 117 no 55.0 34.0 0.002 0.007 0.005 2 0 no 0.221 0 0
1 15 LYS QB 29 no 100.0 92.8 0.116 0.125 0.009 12 4 no 0.176 0 0
1 15 LYS QD 67 no 60.0 49.0 0.026 0.053 0.027 7 3 no 0.462 0 0
1 15 LYS QE 70 no 55.0 35.8 0.397 1.108 0.711 7 5 yes 1.175 11 17
1 15 LYS QG 97 yes 95.0 33.3 0.311 0.934 0.623 4 2 no 0.423 0 0
1 16 LEU QB 46 yes 100.0 99.5 2.212 2.222 0.011 10 4 no 0.095 0 0
1 16 LEU QD 6 no 100.0 98.1 4.282 4.365 0.082 16 8 no 0.200 0 0
1 18 CYS QB 4 no 100.0 96.7 0.754 0.780 0.025 17 6 no 0.477 0 0
1 19 CYS QB 8 no 100.0 96.6 1.315 1.362 0.047 15 2 no 0.743 0 1
1 20 ASP QB 3 no 60.0 6.3 0.081 1.283 1.203 17 6 yes 1.429 3 29
1 22 ASN QB 45 no 70.0 26.9 0.156 0.581 0.425 10 4 yes 0.638 0 14
1 22 ASN QD 69 yes 100.0 94.3 0.238 0.253 0.014 7 4 no 0.018 0 0
1 23 LYS QB 5 no 20.0 16.1 0.153 0.951 0.797 16 7 yes 0.727 0 17
1 23 LYS QD 121 no 85.0 36.2 0.034 0.093 0.059 2 1 no 0.430 0 0
1 23 LYS QE 99 no 70.0 48.1 0.966 2.010 1.044 4 3 yes 1.721 11 18
1 23 LYS QG 54 no 60.0 52.1 0.970 1.861 0.890 9 5 yes 1.122 11 22
1 24 LYS QB 58 yes 85.0 85.2 1.703 1.999 0.296 8 2 yes 1.262 3 5
1 24 LYS QD 116 no 70.0 33.1 0.130 0.394 0.264 2 0 yes 1.391 1 5
1 24 LYS QG 50 no 65.0 34.6 0.043 0.123 0.081 9 2 no 0.538 0 1
1 25 VAL QG 24 no 100.0 98.1 16.707 17.035 0.328 12 3 no 0.322 0 0
1 26 GLN QB 66 no 85.0 49.1 1.442 2.939 1.498 7 3 yes 1.486 1 8
1 26 GLN QE 122 no 25.0 72.5 0.006 0.008 0.002 2 2 no 0.243 0 0
1 26 GLN QG 96 no 70.0 41.8 0.026 0.062 0.036 4 2 no 0.334 0 0
1 27 LYS QB 65 yes 85.0 90.4 0.519 0.574 0.055 7 3 no 0.497 0 0
1 27 LYS QD 120 no 45.0 76.6 0.194 0.254 0.060 2 1 no 0.275 0 0
1 27 LYS QE 98 no 50.0 26.8 0.103 0.387 0.283 4 3 no 0.713 0 5
1 27 LYS QG 80 yes 80.0 83.1 1.119 1.346 0.227 6 4 yes 1.070 1 2
1 28 SER QB 103 no 40.0 42.7 0.033 0.078 0.045 3 0 no 0.441 0 0
1 31 GLU QB 92 no 90.0 96.0 0.077 0.080 0.003 4 0 no 0.303 0 0
1 31 GLU QG 115 no 95.0 65.8 0.088 0.134 0.046 2 0 no 0.723 0 4
1 32 GLU QB 82 no 100.0 100.0 0.002 0.002 0.000 5 0 no 0.110 0 0
1 32 GLU QG 114 no 5.0 4.4 0.001 0.012 0.011 2 0 no 0.446 0 0
1 33 SER QB 125 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 34 GLY QA 102 no 90.0 84.4 0.086 0.102 0.016 3 0 no 0.404 0 0
1 35 LEU QB 107 no 75.0 73.9 0.526 0.712 0.186 3 1 yes 1.078 2 4
1 35 LEU QD 119 no 100.0 100.0 0.008 0.008 0.000 2 1 no 0.331 0 0
1 36 LEU QB 101 no 55.0 4.3 0.004 0.092 0.088 3 0 no 0.414 0 0
1 36 LEU QD 113 no 70.0 46.8 0.412 0.880 0.468 2 0 yes 1.263 6 6
1 37 HIS QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 GLY QA 90 no 60.0 95.6 0.049 0.051 0.002 4 0 no 0.134 0 0
1 40 ASP QB 57 no 60.0 57.4 0.054 0.094 0.040 8 1 no 0.386 0 0
1 41 VAL QG 60 no 100.0 100.0 5.582 5.583 0.001 8 3 no 0.089 0 0
1 42 LEU QB 75 no 70.0 65.3 0.342 0.525 0.182 6 1 no 0.620 0 1
1 42 LEU QD 106 yes 95.0 85.7 0.115 0.134 0.019 3 1 no 0.620 0 1
1 43 ASP QB 89 no 80.0 54.5 0.082 0.150 0.068 4 0 no 0.672 0 1
1 44 GLN QB 34 no 100.0 93.5 0.410 0.439 0.028 11 4 no 0.213 0 0
1 44 GLN QE 21 no 90.0 96.4 0.198 0.205 0.007 13 7 no 0.260 0 0
1 44 GLN QG 11 yes 100.0 99.9 1.043 1.044 0.001 15 9 no 0.060 0 0
1 45 VAL QG 74 no 70.0 59.2 1.441 2.436 0.995 6 0 yes 1.752 14 28
1 47 ILE QG 23 no 80.0 10.1 0.154 1.537 1.382 12 3 no 0.743 0 1
1 48 GLN QB 20 no 60.0 82.1 1.357 1.653 0.296 13 5 yes 1.157 1 8
1 48 GLN QE 48 yes 90.0 96.4 0.233 0.242 0.009 10 7 no 0.286 0 0
1 48 GLN QG 22 no 50.0 14.7 0.063 0.429 0.366 13 9 yes 0.729 0 10
1 49 CYS QB 15 no 100.0 92.8 0.424 0.457 0.033 13 0 no 0.278 0 0
1 51 GLN QB 84 yes 100.0 98.8 0.708 0.716 0.008 5 2 no 0.168 0 0
1 51 GLN QE 36 yes 95.0 90.5 0.826 0.912 0.086 11 8 no 0.459 0 0
1 51 GLN QG 68 no 60.0 41.7 0.416 0.996 0.580 7 4 yes 1.187 3 15
1 52 ILE QG 55 yes 90.0 84.2 0.906 1.076 0.170 8 0 yes 1.314 2 2
1 53 PRO QB 83 no 100.0 100.0 0.004 0.004 0.000 5 1 no 0.142 0 0
1 53 PRO QD 105 yes 100.0 99.6 1.169 1.174 0.004 3 1 no 0.135 0 0
1 54 LEU QB 112 no 60.0 36.9 0.098 0.265 0.167 2 0 no 0.683 0 8
1 54 LEU QD 100 yes 100.0 100.0 0.216 0.216 0.000 3 0 no 0.000 0 0
1 55 LEU QB 73 yes 100.0 99.3 0.476 0.479 0.003 6 0 no 0.094 0 0
1 55 LEU QD 124 no 70.0 17.0 0.000 0.001 0.001 1 0 no 0.030 0 0
1 56 ILE QG 31 no 65.0 73.1 0.122 0.167 0.045 11 0 no 0.480 0 0
1 57 GLY QA 81 no 60.0 63.3 0.011 0.017 0.006 5 0 no 0.304 0 0
1 58 ILE QG 49 yes 100.0 99.7 0.590 0.592 0.002 9 0 no 0.089 0 0
1 60 ILE QG 93 no 70.0 88.0 0.273 0.310 0.037 4 1 no 0.477 0 0
1 61 GLU QB 42 no 70.0 57.5 0.350 0.608 0.258 10 3 no 0.960 0 6
1 61 GLU QG 33 no 45.0 61.3 0.198 0.323 0.125 11 4 yes 1.321 2 6
1 62 ASP QB 72 no 60.0 38.8 0.272 0.701 0.429 6 0 yes 1.541 4 13
1 63 GLU QB 18 no 95.0 37.1 0.291 0.785 0.494 13 4 no 0.459 0 0
1 63 GLU QG 19 yes 75.0 34.0 1.559 4.590 3.031 13 5 yes 1.612 6 6
1 64 CYS QB 28 yes 100.0 91.0 5.580 6.129 0.549 12 4 no 0.173 0 0
1 65 LYS QB 52 no 50.0 20.1 0.140 0.694 0.554 9 3 yes 0.856 0 16
1 65 LYS QD 95 no 60.0 13.4 0.126 0.941 0.815 4 2 no 0.944 0 20
1 65 LYS QE 111 no 55.0 22.3 0.007 0.030 0.023 3 3 no 0.221 0 0
1 65 LYS QG 79 no 50.0 8.2 0.010 0.119 0.109 6 4 no 0.483 0 0
1 66 ASN QB 44 no 100.0 98.5 0.140 0.142 0.002 10 4 no 0.149 0 0
1 66 ASN QD 63 no 100.0 99.9 2.169 2.172 0.003 8 6 no 0.139 0 0
1 68 PRO QB 51 no 100.0 87.4 0.708 0.810 0.102 9 3 no 0.576 0 5
1 68 PRO QD 27 no 100.0 68.6 0.356 0.519 0.163 12 4 no 0.576 0 5
1 68 PRO QG 61 no 100.0 97.3 1.757 1.806 0.050 8 4 no 0.206 0 0
1 70 CYS QB 41 yes 100.0 99.7 0.615 0.617 0.002 10 3 no 0.182 0 0
1 71 CYS QB 1 yes 100.0 50.2 0.643 1.281 0.638 19 6 yes 1.565 6 6
1 72 GLU QB 53 yes 75.0 43.6 1.024 2.350 1.325 9 5 yes 1.454 5 15
1 72 GLU QG 64 yes 90.0 92.7 1.174 1.267 0.093 7 2 no 0.637 0 2
1 73 ASP QB 16 yes 95.0 97.0 0.136 0.140 0.004 13 1 yes 1.126 2 2
1 74 VAL QG 13 no 85.0 61.0 3.745 6.135 2.390 14 8 yes 2.328 10 15
1 75 GLU QB 88 no 85.0 99.4 0.045 0.046 0.000 4 0 no 0.060 0 0
1 75 GLU QG 71 no 65.0 64.2 0.010 0.015 0.005 6 0 no 0.234 0 0
1 76 ASP QB 40 yes 75.0 16.0 0.108 0.674 0.566 10 3 no 0.161 0 0
1 77 ASP QB 87 no 60.0 7.5 0.001 0.010 0.009 4 0 no 0.146 0 0
1 78 GLY QA 39 yes 95.0 96.4 0.373 0.387 0.014 10 3 no 0.181 0 0
1 79 LEU QB 30 no 100.0 90.1 2.780 3.087 0.307 12 5 no 0.203 0 0
1 79 LEU QD 26 no 65.0 83.5 6.889 8.250 1.362 12 4 yes 1.450 8 25
1 80 VAL QG 38 yes 100.0 99.7 2.380 2.386 0.007 10 2 no 0.286 0 0
1 81 GLY QA 25 yes 100.0 62.8 1.799 2.864 1.065 12 4 no 0.116 0 0
1 82 ILE QG 17 yes 90.0 76.2 0.367 0.482 0.115 13 2 no 0.085 0 0
1 83 ASN QB 10 yes 100.0 68.3 2.907 4.255 1.348 15 7 yes 1.664 5 9
1 83 ASN QD 7 no 100.0 60.1 2.081 3.463 1.382 16 9 no 0.711 0 3
1 84 CYS QB 14 yes 100.0 97.6 0.668 0.685 0.017 13 0 no 0.254 0 0
1 86 PRO QB 32 no 95.0 86.3 0.722 0.837 0.115 11 4 no 0.810 0 5
1 86 PRO QD 12 no 100.0 79.6 0.614 0.771 0.157 14 7 no 0.810 0 5
1 86 PRO QG 47 yes 95.0 90.2 0.512 0.567 0.056 10 5 no 0.448 0 0
1 87 ILE QG 37 no 95.0 97.2 0.147 0.151 0.004 10 2 no 0.098 0 0
1 88 PRO QB 43 yes 95.0 88.9 0.243 0.273 0.030 10 4 no 0.346 0 0
1 88 PRO QD 9 yes 100.0 93.0 2.584 2.780 0.196 15 7 no 0.346 0 0
1 88 PRO QG 62 yes 85.0 50.8 0.180 0.354 0.174 8 5 no 0.489 0 0
1 89 LEU QB 78 no 100.0 99.5 2.177 2.188 0.011 6 2 no 0.169 0 0
1 89 LEU QD 77 no 100.0 100.0 2.514 2.514 0.000 6 2 no 0.000 0 0
1 90 ILE QG 76 yes 90.0 98.2 0.155 0.158 0.003 6 2 no 0.183 0 0
stop_
save_
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