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 |
|
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442023 |
2kbz   |
16057 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kbz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 100
_Stereo_assign_list.Swap_count 14
_Stereo_assign_list.Swap_percentage 14.0
_Stereo_assign_list.Deassign_count 30
_Stereo_assign_list.Deassign_percentage 30.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 30.622
_Stereo_assign_list.Total_e_high_states 98.624
_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 3 VAL QG 83 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 4 LYS QB 75 no 60.0 47.1 0.934 1.985 1.051 9 2 yes 1.704 8 9
1 4 LYS QE 100 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 6 LEU QB 23 yes 75.0 53.7 0.989 1.843 0.854 19 9 yes 1.460 5 5
1 6 LEU QD 24 no 40.0 24.4 0.024 0.097 0.073 19 10 no 0.887 0 2
1 7 LEU QD 30 yes 95.0 49.1 0.463 0.942 0.479 18 7 no 0.921 0 1
1 9 ILE QG 35 no 55.0 80.8 0.203 0.252 0.048 16 3 yes 1.757 2 3
1 11 ASN QB 61 no 100.0 0.0 0.000 0.000 0.000 12 5 no 0.000 0 0
1 11 ASN QD 90 no 100.0 99.8 2.074 2.079 0.005 7 6 no 0.186 0 0
1 12 ASP QB 92 no 40.0 66.9 0.769 1.150 0.381 6 0 yes 1.563 2 7
1 13 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 12 1 no 0.000 0 0
1 14 HIS QB 45 no 85.0 52.2 0.068 0.130 0.062 14 4 no 0.674 0 3
1 15 ASP QB 82 no 40.0 29.7 0.005 0.015 0.011 8 1 no 0.231 0 0
1 16 GLU QG 80 no 30.0 99.5 0.132 0.133 0.001 8 0 no 0.096 0 0
1 17 TYR QB 22 no 20.0 75.8 0.409 0.540 0.130 19 9 no 0.000 0 0
1 18 LEU QB 29 no 55.0 47.9 0.359 0.749 0.391 18 7 yes 1.424 8 11
1 18 LEU QD 2 no 85.0 87.0 1.520 1.747 0.227 42 18 yes 1.170 1 5
1 20 GLU QG 59 no 60.0 25.7 0.124 0.481 0.357 12 4 yes 1.434 4 6
1 21 MET QB 14 yes 80.0 70.3 1.049 1.493 0.443 23 11 yes 1.559 2 9
1 21 MET QG 10 no 60.0 43.0 0.090 0.208 0.119 26 14 yes 1.474 1 3
1 22 VAL QG 96 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 23 PRO QB 55 yes 100.0 91.9 0.129 0.141 0.011 13 7 no 0.476 0 0
1 23 PRO QD 19 no 100.0 12.7 0.009 0.069 0.060 21 11 no 0.000 0 0
1 23 PRO QG 31 no 100.0 99.8 2.800 2.805 0.006 18 12 no 0.264 0 0
1 24 LEU QB 21 no 50.0 42.3 0.144 0.342 0.197 20 5 yes 1.019 1 5
1 24 LEU QD 15 no 85.0 75.3 0.072 0.095 0.024 22 4 no 0.777 0 3
1 25 LEU QB 9 no 60.0 38.1 0.366 0.961 0.595 27 13 no 0.796 0 3
1 25 LEU QD 4 no 95.0 97.7 6.189 6.335 0.146 36 14 yes 1.623 1 1
1 26 VAL QG 6 no 90.0 18.8 0.002 0.008 0.007 35 16 no 0.407 0 0
1 27 GLU QB 58 no 55.0 24.0 0.570 2.375 1.806 12 3 yes 1.880 20 21
1 28 PHE QB 48 yes 100.0 100.0 0.648 0.648 0.000 13 1 no 0.011 0 0
1 31 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 32 GLU QG 36 no 45.0 79.4 0.268 0.337 0.069 16 6 no 0.776 0 2
1 33 CYS QB 26 no 25.0 12.7 0.232 1.834 1.601 18 3 no 0.810 0 3
1 34 HIS QB 51 no 55.0 54.8 0.431 0.786 0.355 13 3 yes 1.540 4 14
1 35 ASN QD 52 no 95.0 70.1 2.167 3.090 0.923 13 5 no 0.967 0 4
1 36 PRO QB 54 no 100.0 67.2 0.421 0.626 0.205 13 7 no 0.474 0 0
1 36 PRO QD 32 no 70.0 48.3 0.129 0.268 0.138 17 7 yes 1.360 3 3
1 37 PHE QB 28 no 55.0 0.4 0.000 0.033 0.033 18 6 no 0.605 0 1
1 37 PHE QD 5 yes 85.0 83.0 19.217 23.152 3.936 36 16 yes 3.192 17 23
1 38 ILE QG 68 no 100.0 100.0 0.000 0.000 0.000 10 1 no 0.019 0 0
1 39 ASP QB 88 no 10.0 56.5 0.067 0.118 0.052 7 2 no 0.000 0 0
1 40 LYS QB 97 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 41 ASP QB 69 no 60.0 99.7 1.049 1.051 0.003 10 2 no 0.171 0 0
1 42 GLY QA 38 no 100.0 96.2 0.400 0.416 0.016 15 1 no 0.151 0 0
1 43 ASN QB 66 no 20.0 22.5 0.002 0.009 0.007 11 6 no 0.000 0 0
1 43 ASN QD 77 no 60.0 100.0 0.305 0.305 0.000 9 4 no 0.026 0 0
1 44 GLU QG 87 no 100.0 100.0 0.000 0.000 0.000 7 1 no 0.026 0 0
1 45 SER QB 74 yes 100.0 92.8 0.664 0.716 0.052 9 2 yes 1.015 1 1
1 47 PRO QD 79 no 100.0 0.0 0.000 0.000 0.000 9 7 no 0.000 0 0
1 47 PRO QG 67 no 100.0 94.7 2.478 2.618 0.140 11 7 no 0.098 0 0
1 49 GLY QA 44 no 100.0 96.0 0.016 0.016 0.001 14 1 no 0.135 0 0
1 50 VAL QG 7 yes 75.0 75.9 2.406 3.172 0.766 35 18 yes 2.278 4 5
1 51 LEU QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 LEU QD 99 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 52 ILE QG 64 yes 75.0 39.1 0.201 0.513 0.312 11 2 yes 1.426 3 4
1 53 PHE QB 53 yes 100.0 46.0 0.443 0.963 0.520 13 6 no 0.134 0 0
1 54 VAL QG 13 no 85.0 97.9 2.245 2.293 0.048 24 7 no 0.093 0 0
1 56 LYS QB 37 no 60.0 91.7 2.767 3.017 0.250 16 10 yes 1.567 14 31
1 59 GLN QB 25 no 85.0 0.4 0.007 1.588 1.581 19 14 yes 1.574 16 21
1 59 GLN QE 42 no 80.0 22.1 0.403 1.821 1.418 15 11 no 0.000 0 0
1 59 GLN QG 20 no 40.0 20.5 0.196 0.958 0.761 21 12 yes 1.469 6 11
1 60 PHE QB 43 no 100.0 0.0 0.000 0.000 0.000 14 1 no 0.000 0 0
1 61 TYR QB 12 no 70.0 91.4 0.089 0.097 0.008 24 5 no 0.409 0 0
1 62 MET QB 27 no 50.0 67.0 0.630 0.940 0.310 18 6 no 0.661 0 2
1 64 ASN QB 62 no 60.0 31.7 0.322 1.017 0.695 12 6 yes 1.746 5 6
1 64 ASN QD 47 no 50.0 97.3 0.173 0.178 0.005 14 6 no 0.143 0 0
1 66 GLY QA 98 no 5.0 100.0 0.002 0.002 0.000 3 2 no 0.000 0 0
1 67 LEU QB 70 no 5.0 49.4 0.000 0.000 0.000 10 4 no 0.041 0 0
1 67 LEU QD 33 no 50.0 10.8 0.159 1.466 1.307 17 8 yes 1.802 9 9
1 69 GLY QA 60 no 65.0 26.1 0.471 1.805 1.334 12 5 no 0.218 0 0
1 70 ARG QB 39 yes 75.0 65.8 0.334 0.507 0.173 15 6 no 0.867 0 1
1 72 MET QB 84 yes 95.0 99.9 1.315 1.317 0.001 7 0 no 0.102 0 0
1 75 VAL QG 34 no 60.0 91.5 1.158 1.266 0.108 16 1 no 0.833 0 5
1 77 TYR QB 57 no 100.0 100.0 0.011 0.011 0.000 12 3 no 0.476 0 0
1 78 ASN QB 76 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 78 ASN QD 46 no 75.0 67.2 0.724 1.077 0.353 14 6 yes 1.312 2 6
1 79 PHE QB 17 no 40.0 15.8 0.103 0.654 0.551 22 10 no 0.316 0 0
1 82 GLU QB 81 no 5.0 57.2 0.021 0.036 0.015 8 1 no 0.543 0 1
1 82 GLU QG 91 yes 75.0 90.5 1.091 1.205 0.115 6 0 yes 1.285 1 2
1 84 PRO QB 8 no 75.0 88.0 0.309 0.351 0.042 27 7 no 0.894 0 1
1 87 ILE QG 16 no 65.0 15.6 0.115 0.736 0.622 22 6 yes 1.585 8 10
1 88 LEU QB 18 no 70.0 93.4 0.442 0.473 0.031 22 13 no 0.460 0 0
1 88 LEU QD 3 no 45.0 10.0 0.250 2.489 2.240 42 20 yes 2.002 22 34
1 89 LYS QB 73 no 100.0 100.0 0.000 0.000 0.000 9 2 no 0.062 0 0
1 90 LYS QB 89 no 100.0 100.0 0.001 0.001 0.000 7 3 no 0.000 0 0
1 91 LEU QB 11 no 85.0 86.5 1.156 1.337 0.181 25 14 no 0.407 0 0
1 91 LEU QD 1 no 55.0 8.7 0.000 0.004 0.003 50 11 no 0.263 0 0
1 92 ASN QB 63 yes 95.0 44.6 0.573 1.286 0.713 12 8 no 0.338 0 0
1 92 ASN QD 41 no 100.0 97.3 1.273 1.309 0.036 15 9 no 0.460 0 0
1 93 PRO QB 93 no 100.0 100.0 0.000 0.000 0.000 6 2 no 0.055 0 0
1 93 PRO QD 72 no 5.0 100.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 93 PRO QG 50 no 80.0 44.4 0.042 0.095 0.053 13 3 yes 1.229 1 1
1 94 TYR QB 40 no 100.0 0.0 0.000 0.000 0.000 15 7 no 0.000 0 0
1 95 ARG QB 49 no 90.0 72.5 0.092 0.127 0.035 13 3 no 0.967 0 4
1 96 LYS QB 86 no 100.0 100.0 0.018 0.018 0.000 7 1 no 0.000 0 0
1 96 LYS QG 71 no 55.0 8.8 0.084 0.952 0.868 9 1 yes 1.761 8 8
1 97 MET QB 78 no 30.0 27.9 0.026 0.094 0.068 9 5 no 0.044 0 0
1 97 MET QG 65 no 55.0 81.3 0.368 0.452 0.085 11 5 yes 1.009 1 2
1 99 ARG QB 94 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
stop_
save_
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