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 |
|
|
390004 |
1nyp   |
5692 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1nyp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 86
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 8.1
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 4.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 42.755
_Stereo_assign_list.Total_e_high_states 734.578
_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 5 VAL QG 15 no 100.0 97.9 10.540 10.766 0.227 21 11 no 0.329 0 0
1 6 PRO QB 16 no 100.0 91.1 0.334 0.367 0.033 20 8 no 0.161 0 0
1 6 PRO QD 33 yes 100.0 85.9 0.217 0.252 0.036 13 5 no 0.329 0 0
1 6 PRO QG 23 no 100.0 91.3 0.581 0.637 0.055 17 8 no 0.230 0 0
1 7 ILE QG 53 no 20.0 0.0 0.000 0.203 0.203 9 1 no 0.334 0 0
1 8 CYS QB 3 no 100.0 98.0 5.189 5.297 0.108 34 4 no 0.240 0 0
1 9 GLY QA 5 no 100.0 0.3 0.000 0.093 0.092 31 6 no 0.358 0 0
1 11 CYS QB 46 no 100.0 95.6 0.345 0.361 0.016 10 3 no 0.313 0 0
1 12 ARG QB 82 no 100.0 100.0 0.708 0.709 0.000 2 0 no 0.045 0 0
1 13 ARG QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ARG QG 65 no 20.0 5.9 0.002 0.026 0.025 7 5 no 0.313 0 0
1 14 PRO QB 49 no 100.0 97.3 0.007 0.007 0.000 10 4 no 0.161 0 0
1 14 PRO QD 45 no 100.0 0.0 0.000 0.014 0.014 10 2 no 0.268 0 0
1 14 PRO QG 64 no 100.0 94.0 2.731 2.906 0.175 7 3 no 0.291 0 0
1 15 ILE QG 11 no 100.0 99.4 0.858 0.864 0.005 25 6 no 0.094 0 0
1 16 GLU QB 76 no 100.0 100.0 0.352 0.352 0.000 3 0 no 0.000 0 0
1 17 GLY QA 63 no 100.0 93.1 0.533 0.572 0.040 7 0 no 0.277 0 0
1 18 ARG QG 78 no 100.0 0.0 0.000 0.008 0.008 3 1 no 0.172 0 0
1 19 VAL QG 1 no 100.0 99.3 35.907 36.143 0.235 48 24 no 0.372 0 0
1 20 VAL QG 4 no 100.0 94.0 23.292 24.770 1.477 33 14 no 0.230 0 0
1 21 ASN QB 30 no 100.0 86.2 0.577 0.669 0.092 14 4 no 0.293 0 0
1 21 ASN QD 48 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.012 0 0
1 23 MET QG 36 no 100.0 97.0 0.935 0.964 0.029 12 2 no 0.249 0 0
1 24 GLY QA 73 no 100.0 0.0 0.000 0.054 0.054 4 0 no 0.211 0 0
1 25 LYS QB 39 no 100.0 93.1 0.477 0.512 0.035 11 2 no 0.179 0 0
1 25 LYS QD 57 no 65.0 99.0 0.898 0.907 0.009 9 4 no 0.158 0 0
1 25 LYS QG 52 no 100.0 99.8 2.492 2.497 0.006 9 0 no 0.100 0 0
1 26 GLN QB 13 no 100.0 98.4 1.622 1.649 0.026 22 4 no 0.128 0 0
1 26 GLN QE 26 no 100.0 94.6 0.736 0.778 0.042 16 12 no 0.270 0 0
1 27 TRP QB 10 no 100.0 84.5 6.918 8.183 1.265 27 12 no 0.138 0 0
1 28 HIS QB 21 no 100.0 99.3 3.498 3.523 0.024 17 6 no 0.234 0 0
1 29 VAL QG 18 no 100.0 98.5 14.238 14.451 0.213 19 2 no 0.429 0 0
1 30 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 GLU QG 68 no 0.0 0.0 0.000 0.011 0.011 6 2 no 0.274 0 0
1 31 HIS QB 29 no 100.0 100.0 0.060 0.060 0.000 14 4 no 0.019 0 0
1 32 PHE QB 22 no 100.0 100.0 1.166 1.166 0.000 17 8 no 0.004 0 0
1 32 PHE QD 37 yes 100.0 100.0 34.222 34.230 0.008 12 7 no 0.127 0 0
1 32 PHE QE 35 yes 100.0 99.9 27.531 27.567 0.036 13 7 no 0.169 0 0
1 33 VAL QG 2 no 100.0 98.7 54.966 55.710 0.744 39 9 no 0.375 0 0
1 34 CYS QB 6 no 100.0 93.6 2.103 2.247 0.144 31 10 no 0.330 0 0
1 36 LYS QD 84 no 100.0 0.0 0.000 0.010 0.010 2 2 no 0.183 0 0
1 36 LYS QE 75 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.138 0 0
1 36 LYS QG 38 no 25.0 92.9 0.192 0.206 0.015 12 8 no 0.194 0 0
1 37 CYS QB 61 no 80.0 95.6 1.429 1.496 0.066 8 2 no 0.270 0 0
1 39 LYS QB 50 no 5.0 90.7 0.001 0.001 0.000 10 8 no 0.045 0 0
1 39 LYS QG 70 no 0.0 0.0 0.000 0.062 0.062 6 6 no 0.356 0 0
1 40 PRO QB 32 no 100.0 16.4 0.025 0.150 0.126 13 5 no 0.393 0 0
1 40 PRO QD 25 no 100.0 32.6 0.031 0.096 0.065 16 10 no 0.356 0 0
1 40 PRO QG 34 no 100.0 79.8 0.968 1.213 0.245 13 6 no 0.368 0 0
1 41 PHE QB 60 no 100.0 74.6 0.089 0.119 0.030 8 2 no 0.229 0 0
1 41 PHE QD 86 no 100.0 97.1 0.670 0.689 0.020 1 0 no 0.253 0 0
1 42 LEU QB 56 no 90.0 91.3 0.844 0.924 0.080 9 4 no 0.337 0 0
1 42 LEU QD 27 no 100.0 99.2 12.362 12.461 0.099 15 7 no 0.328 0 0
1 43 GLY QA 69 no 100.0 0.0 0.000 0.039 0.039 6 4 no 0.209 0 0
1 45 ARG QB 67 no 100.0 97.8 0.925 0.946 0.020 6 2 no 0.432 0 0
1 45 ARG QG 74 no 15.0 93.1 0.075 0.080 0.006 4 2 no 0.147 0 0
1 46 HIS QB 31 no 70.0 0.8 0.087 11.288 11.201 13 3 no 0.316 0 0
1 47 TYR QB 17 no 100.0 72.7 0.209 0.288 0.079 20 12 no 0.277 0 0
1 47 TYR QD 44 yes 100.0 99.8 4.899 4.908 0.009 10 2 no 0.128 0 0
1 47 TYR QE 40 yes 100.0 97.7 5.806 5.942 0.136 11 4 no 0.432 0 0
1 48 GLU QB 71 no 85.0 98.8 0.530 0.536 0.006 4 0 no 0.197 0 0
1 49 ARG QD 62 no 5.0 14.4 0.007 0.051 0.044 8 6 no 0.471 0 0
1 49 ARG QG 58 no 80.0 98.1 0.967 0.985 0.019 9 5 no 0.321 0 0
1 50 LYS QB 77 no 30.0 99.3 0.037 0.037 0.000 3 1 no 0.058 0 0
1 51 GLY QA 59 no 100.0 83.7 1.029 1.229 0.200 8 2 no 0.462 0 0
1 52 LEU QB 47 no 100.0 96.3 0.814 0.845 0.031 10 4 no 0.245 0 0
1 52 LEU QD 24 no 100.0 99.0 12.407 12.527 0.121 16 6 no 0.291 0 0
1 54 TYR QB 12 no 100.0 94.3 2.733 2.898 0.164 23 13 no 0.310 0 0
1 54 TYR QD 9 yes 100.0 99.8 92.218 92.365 0.148 29 12 no 0.363 0 0
1 54 TYR QE 7 yes 100.0 99.9 131.247 131.410 0.163 30 15 no 0.471 0 0
1 55 CYS QB 54 no 100.0 99.1 0.800 0.807 0.007 9 3 no 0.127 0 0
1 58 HIS QB 14 no 100.0 71.6 0.418 0.584 0.166 22 11 no 0.383 0 0
1 59 TYR QB 28 no 100.0 94.8 1.434 1.514 0.079 15 9 no 0.284 0 0
1 59 TYR QD 20 no 100.0 94.3 58.587 62.147 3.560 19 13 yes 2.421 13 13
1 59 TYR QE 19 no 100.0 98.7 84.676 85.804 1.129 19 13 yes 1.441 11 13
1 60 ASN QB 51 no 100.0 99.1 3.514 3.545 0.031 9 0 no 0.206 0 0
1 60 ASN QD 43 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.022 0 0
1 61 GLN QE 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 61 GLN QG 66 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.123 0 0
1 62 LEU QB 42 no 100.0 40.9 2.591 6.340 3.749 10 2 no 0.264 0 0
1 62 LEU QD 8 no 100.0 98.9 14.547 14.703 0.156 30 20 no 0.470 0 0
1 63 PHE QB 55 no 100.0 0.0 0.000 0.030 0.030 9 4 no 0.133 0 0
1 63 PHE QD 41 no 65.0 52.2 13.724 26.302 12.578 11 5 yes 3.554 91 113
1 63 PHE QE 85 no 70.0 83.3 3.460 4.153 0.693 1 0 yes 3.669 9 10
1 65 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 VAL QG 83 no 65.0 64.6 3.437 5.319 1.882 2 1 no 0.109 0 0
stop_
save_
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