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 |
|
|
430482 |
2job   |
15622 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2job
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 100
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 9.0
_Stereo_assign_list.Deassign_count 13
_Stereo_assign_list.Deassign_percentage 13.0
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 108.987
_Stereo_assign_list.Total_e_high_states 344.321
_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 GLY QA 38 no 86.7 96.1 0.785 0.816 0.031 12 0 no 0.182 0 0
1 7 TRP QB 79 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.011 0 0
1 8 GLU QB 92 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.133 0 0
1 10 VAL QG 78 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 14 VAL QG 18 yes 93.3 95.5 0.570 0.597 0.027 14 0 no 0.448 0 0
1 16 SER QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LYS QB 43 no 100.0 93.5 1.866 1.995 0.129 10 0 no 0.371 0 0
1 17 LYS QG 90 no 93.3 98.5 0.950 0.965 0.014 4 0 no 0.228 0 0
1 18 ILE QG 81 no 53.3 78.0 0.067 0.086 0.019 6 0 no 0.148 0 0
1 19 VAL QG 4 no 100.0 68.8 9.514 13.836 4.322 20 4 yes 1.227 12 94
1 20 GLY QA 42 no 100.0 94.8 0.397 0.418 0.022 10 0 no 0.199 0 0
1 21 LEU QB 77 no 100.0 0.0 0.000 0.016 0.016 8 0 no 0.165 0 0
1 21 LEU QD 17 no 86.7 100.0 1.899 1.899 0.000 14 0 no 0.000 0 0
1 22 TRP QB 16 no 100.0 98.8 0.235 0.238 0.003 14 0 no 0.065 0 0
1 23 ARG QB 76 no 100.0 0.0 0.000 0.118 0.118 8 0 no 0.453 0 0
1 23 ARG QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ASN QB 37 no 100.0 97.4 0.370 0.380 0.010 12 0 no 0.120 0 0
1 25 GLU QB 36 no 100.0 99.0 0.253 0.256 0.003 12 0 no 0.119 0 0
1 26 LYS QB 75 no 93.3 72.4 0.126 0.174 0.048 8 0 no 0.222 0 0
1 29 LEU QB 74 no 100.0 0.0 0.000 0.023 0.023 8 0 no 0.169 0 0
1 29 LEU QD 41 yes 80.0 53.3 1.463 2.747 1.283 10 0 yes 1.744 6 10
1 30 LEU QB 73 no 100.0 0.0 0.000 0.011 0.011 8 0 no 0.158 0 0
1 30 LEU QD 35 no 40.0 29.5 0.473 1.603 1.130 12 0 yes 1.713 6 20
1 31 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 32 HIS QB 34 no 100.0 91.0 1.285 1.412 0.127 12 0 no 0.313 0 0
1 33 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 CYS QB 71 no 100.0 90.9 0.575 0.633 0.058 8 0 no 0.290 0 0
1 35 LYS QB 8 no 100.0 90.9 0.495 0.545 0.050 18 0 no 0.206 0 0
1 36 PHE QB 11 no 100.0 90.1 0.409 0.454 0.045 16 0 no 0.223 0 0
1 38 VAL QG 19 no 33.3 100.0 0.351 0.351 0.000 14 4 no 0.000 0 0
1 39 LYS QB 88 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.290 0 0
1 40 PRO QB 45 no 6.7 60.5 0.302 0.499 0.197 10 2 no 0.211 0 0
1 40 PRO QD 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 40 PRO QG 100 no 93.3 94.7 3.908 4.128 0.220 2 2 yes 1.416 10 24
1 41 TYR QB 70 no 93.3 0.0 0.000 0.307 0.307 8 0 no 0.449 0 0
1 41 TYR QE 94 no 100.0 100.0 31.325 31.333 0.008 4 4 no 0.167 0 0
1 42 LEU QB 69 no 100.0 98.1 0.982 1.002 0.019 8 0 no 0.147 0 0
1 42 LEU QD 68 no 100.0 0.0 0.000 0.152 0.152 8 0 no 0.628 0 4
1 43 LYS QB 67 no 100.0 0.0 0.000 0.019 0.019 8 0 no 0.168 0 0
1 44 ARG QB 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 45 PHE QB 65 no 40.0 100.0 0.001 0.001 0.000 8 0 no 0.000 0 0
1 46 GLN QB 13 no 100.0 5.7 2.615 45.952 43.337 16 8 yes 4.217 24 24
1 47 VAL QG 9 no 100.0 82.9 54.562 65.837 11.275 18 4 yes 2.226 4 4
1 48 TYR QB 64 no 100.0 100.0 0.664 0.664 0.000 8 0 no 0.013 0 0
1 48 TYR QD 46 yes 80.0 74.3 56.501 76.083 19.582 10 4 yes 4.467 32 34
1 48 TYR QE 93 yes 80.0 66.0 16.952 25.702 8.750 4 4 yes 3.240 12 12
1 49 TYR QB 10 no 100.0 0.0 0.000 0.031 0.031 16 0 no 0.257 0 0
1 49 TYR QD 99 yes 93.3 90.2 4.730 5.244 0.513 2 2 yes 1.815 2 2
1 49 TYR QE 47 yes 93.3 94.4 16.161 17.123 0.962 10 10 yes 2.057 4 6
1 50 LYS QB 12 no 93.3 0.0 0.000 0.032 0.032 16 4 no 0.231 0 0
1 51 GLY QA 3 no 100.0 93.8 2.129 2.270 0.140 20 4 no 0.326 0 0
1 52 ARG QB 86 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.128 0 0
1 52 ARG QD 85 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.095 0 0
1 53 MET QB 15 no 100.0 96.5 1.192 1.236 0.044 14 0 no 0.204 0 0
1 53 MET QG 96 no 73.3 100.0 0.063 0.063 0.000 2 0 no 0.000 0 0
1 54 TRP QB 33 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.073 0 0
1 55 CYS QB 7 yes 100.0 89.7 0.195 0.218 0.022 18 0 no 0.208 0 0
1 56 PRO QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 PRO QD 32 no 93.3 0.0 0.000 0.175 0.175 12 0 no 0.223 0 0
1 57 GLY QA 63 no 100.0 89.8 0.037 0.042 0.004 8 0 no 0.166 0 0
1 58 TRP QB 31 no 100.0 0.0 0.000 0.142 0.142 12 0 no 0.282 0 0
1 62 ARG QB 30 no 100.0 0.0 0.000 0.165 0.165 12 0 no 0.347 0 0
1 63 GLY QA 62 no 100.0 95.1 0.965 1.015 0.050 8 0 no 0.220 0 0
1 64 GLU QB 61 no 66.7 49.2 0.224 0.456 0.231 8 0 no 0.629 0 2
1 64 GLU QG 83 no 0.0 0.0 0.000 0.013 0.013 4 0 no 0.295 0 0
1 66 SER QB 29 no 0.0 0.0 0.000 0.057 0.057 12 0 no 0.272 0 0
1 68 ARG QB 60 no 93.3 0.0 0.000 0.047 0.047 8 0 no 0.299 0 0
1 69 SER QB 59 no 100.0 0.0 0.000 0.028 0.028 8 0 no 0.291 0 0
1 70 GLN QB 44 no 80.0 10.2 0.459 4.481 4.022 10 2 no 0.643 0 2
1 70 GLN QG 98 no 53.3 99.4 0.532 0.535 0.003 2 2 no 0.092 0 0
1 71 SER QB 58 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.083 0 0
1 72 GLY QA 14 no 100.0 100.0 4.304 4.306 0.001 14 0 no 0.072 0 0
1 73 VAL QG 6 yes 100.0 98.7 1.229 1.245 0.016 18 0 no 0.209 0 0
1 75 GLY QA 2 no 100.0 84.0 2.865 3.411 0.546 20 4 no 0.620 0 8
1 76 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 79 LYS QB 56 no 100.0 0.0 0.000 0.020 0.020 8 0 no 0.271 0 0
1 80 ASP QB 28 no 100.0 0.0 0.000 0.008 0.008 12 0 no 0.153 0 0
1 81 PHE QB 40 no 100.0 100.0 3.078 3.079 0.001 10 0 no 0.086 0 0
1 81 PHE QD 95 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.134 0 0
1 81 PHE QE 80 yes 100.0 99.5 0.168 0.169 0.001 6 0 no 0.080 0 0
1 82 VAL QG 5 no 53.3 6.1 0.111 1.811 1.701 18 0 yes 1.135 10 36
1 83 ARG QB 55 no 13.3 63.7 0.075 0.117 0.043 8 0 no 0.268 0 0
1 84 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.028 0 0
1 86 PHE QB 27 no 100.0 0.0 0.000 0.004 0.004 12 0 no 0.081 0 0
1 87 GLN QB 26 no 6.7 74.6 0.029 0.039 0.010 12 0 no 0.179 0 0
1 88 LYS QB 53 no 100.0 93.7 0.001 0.001 0.000 8 0 no 0.075 0 0
1 89 GLY QA 39 no 100.0 82.3 1.264 1.535 0.271 10 0 no 0.374 0 0
1 90 LEU QB 25 no 100.0 99.5 2.138 2.147 0.010 12 0 no 0.146 0 0
1 90 LEU QD 1 no 100.0 36.2 3.487 9.625 6.138 34 0 yes 1.220 46 98
1 92 SER QB 52 no 0.0 0.0 0.000 0.014 0.014 8 0 no 0.194 0 0
1 93 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.018 0 0
1 94 GLN QB 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.031 0 0
1 95 GLU QB 24 no 100.0 0.0 0.000 0.040 0.040 12 0 no 0.216 0 0
1 97 ASN QB 23 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 98 GLN QB 49 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.046 0 0
1 99 TRP QB 22 no 100.0 0.0 0.000 0.047 0.047 12 0 no 0.202 0 0
1 100 LEU QB 48 no 100.0 0.0 0.000 0.077 0.077 8 0 no 0.320 0 0
1 100 LEU QD 21 no 6.7 0.0 0.000 1.956 1.956 12 0 yes 0.990 0 42
1 101 SER QB 20 no 100.0 0.0 0.000 0.018 0.018 12 0 no 0.142 0 0
1 102 SER QB 82 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.113 0 0
stop_
save_
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