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 |
|
|
399515 |
1u5l   |
6282 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1u5l
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 107
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 8.4
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 14.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 10.409
_Stereo_assign_list.Total_e_high_states 191.215
_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 105 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 VAL QG 84 no 75.0 99.9 2.360 2.362 0.002 4 0 no 0.093 0 0
1 7 LEU QD 38 no 100.0 99.8 7.110 7.123 0.012 10 3 no 0.149 0 0
1 10 TYR QB 34 no 55.0 81.9 0.073 0.090 0.016 11 4 no 0.252 0 0
1 12 LEU QB 33 no 100.0 99.0 1.408 1.423 0.015 11 4 no 0.111 0 0
1 12 LEU QD 9 no 100.0 99.7 13.061 13.106 0.045 21 8 no 0.152 0 0
1 13 GLY QA 98 no 95.0 96.1 0.096 0.100 0.004 2 0 no 0.415 0 0
1 14 SER QB 54 no 80.0 70.5 0.059 0.084 0.025 8 0 no 0.534 0 1
1 16 MET QB 73 yes 100.0 98.6 0.210 0.213 0.003 6 2 no 0.090 0 0
1 19 MET QB 77 no 85.0 84.2 0.098 0.116 0.018 5 0 no 0.331 0 0
1 19 MET QG 104 no 100.0 100.0 0.041 0.041 0.000 1 0 no 0.513 0 2
1 21 MET QB 45 no 65.0 78.6 0.539 0.686 0.147 9 2 yes 1.184 1 19
1 21 MET QG 36 no 65.0 87.8 0.151 0.171 0.021 10 0 no 0.326 0 0
1 22 ASN QB 85 no 15.0 32.2 0.004 0.011 0.008 4 1 no 0.318 0 0
1 22 ASN QD 92 no 100.0 99.8 0.491 0.492 0.001 3 1 no 0.083 0 0
1 23 PHE QB 63 no 95.0 98.5 0.138 0.140 0.002 7 0 no 0.075 0 0
1 24 ASP QB 97 no 25.0 69.5 0.017 0.024 0.007 2 0 no 0.320 0 0
1 25 ARG QB 35 no 100.0 99.9 0.058 0.058 0.000 11 5 no 0.312 0 0
1 25 ARG QG 72 no 55.0 30.5 0.016 0.053 0.037 6 1 no 0.285 0 0
1 26 PRO QB 96 no 100.0 99.8 2.677 2.681 0.004 2 0 no 0.082 0 0
1 26 PRO QD 51 no 75.0 62.0 0.016 0.026 0.010 9 4 no 0.312 0 0
1 26 PRO QG 103 no 100.0 100.0 0.366 0.366 0.000 1 0 no 0.000 0 0
1 27 GLU QB 79 no 95.0 99.4 0.619 0.622 0.004 5 2 no 0.076 0 0
1 27 GLU QG 107 no 70.0 41.2 0.039 0.094 0.055 1 1 no 0.528 0 1
1 28 GLU QB 55 no 65.0 31.0 0.010 0.033 0.022 8 2 no 0.434 0 0
1 29 ARG QD 83 no 50.0 26.6 0.128 0.482 0.354 4 0 yes 1.208 5 9
1 30 GLN QB 43 no 65.0 96.9 0.025 0.026 0.001 9 0 no 0.066 0 0
1 32 TRP QB 15 no 85.0 62.3 0.038 0.061 0.023 13 2 no 0.634 0 1
1 33 ASN QB 65 no 25.0 71.3 0.003 0.004 0.001 7 1 no 0.073 0 0
1 33 ASN QD 100 no 100.0 99.8 1.501 1.504 0.003 2 1 no 0.087 0 0
1 34 GLU QB 44 no 100.0 94.7 4.485 4.735 0.250 9 1 yes 1.075 1 6
1 34 GLU QG 91 no 20.0 75.8 0.001 0.002 0.000 3 0 no 0.071 0 0
1 35 ASN QB 66 no 50.0 8.4 0.059 0.699 0.640 7 2 yes 1.314 1 16
1 37 ASN QB 78 no 95.0 24.4 0.001 0.004 0.003 5 1 no 0.214 0 0
1 37 ASN QD 106 no 30.0 100.0 0.003 0.003 0.000 1 1 no 0.000 0 0
1 38 ARG QG 64 no 55.0 2.1 0.004 0.177 0.173 7 1 yes 1.104 2 3
1 40 PRO QB 90 no 80.0 100.0 0.677 0.677 0.000 3 0 no 0.000 0 0
1 40 PRO QD 71 no 90.0 25.7 0.017 0.065 0.048 6 0 no 0.808 0 1
1 40 PRO QG 95 yes 100.0 98.8 0.513 0.519 0.006 2 0 no 0.098 0 0
1 41 ASN QB 12 no 40.0 4.3 0.012 0.277 0.265 14 2 no 0.844 0 7
1 41 ASN QD 70 no 50.0 99.7 0.620 0.622 0.002 6 0 no 0.104 0 0
1 42 GLN QB 48 no 100.0 99.8 2.287 2.290 0.004 9 3 no 0.088 0 0
1 42 GLN QE 74 no 85.0 99.3 0.676 0.681 0.004 6 4 no 0.088 0 0
1 42 GLN QG 87 no 60.0 58.9 0.163 0.278 0.114 4 2 no 0.668 0 13
1 43 VAL QG 6 no 100.0 98.7 18.477 18.714 0.237 27 6 no 0.583 0 9
1 44 TYR QB 41 no 100.0 99.9 1.821 1.824 0.003 10 4 no 0.103 0 0
1 45 TYR QB 76 no 15.0 97.3 0.014 0.015 0.000 5 0 no 0.088 0 0
1 46 LYS QB 29 no 65.0 64.3 0.287 0.446 0.159 11 2 yes 1.180 1 12
1 46 LYS QE 24 no 50.0 41.2 0.281 0.682 0.401 12 6 yes 1.061 2 9
1 46 LYS QG 32 no 65.0 54.9 0.403 0.733 0.331 11 4 yes 1.305 4 18
1 47 GLU QB 89 no 95.0 96.5 0.890 0.922 0.032 3 0 no 0.791 0 1
1 48 TYR QB 50 no 100.0 52.3 0.032 0.062 0.030 9 4 no 0.160 0 0
1 49 ASN QB 94 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.141 0 0
1 50 ASP QB 82 no 45.0 88.4 0.097 0.109 0.013 4 0 no 0.244 0 0
1 51 ARG QB 62 no 60.0 49.8 0.009 0.018 0.009 7 0 no 0.242 0 0
1 53 VAL QG 1 no 60.0 74.2 2.063 2.780 0.716 37 14 yes 1.147 3 21
1 54 PRO QB 102 no 100.0 100.0 0.015 0.015 0.000 1 0 no 0.312 0 0
1 54 PRO QD 17 no 60.0 74.9 0.597 0.797 0.200 13 7 no 0.120 0 0
1 56 GLY QA 80 no 100.0 99.2 0.610 0.615 0.005 5 3 no 0.099 0 0
1 57 ARG QB 22 no 100.0 99.8 2.085 2.090 0.005 12 5 no 0.070 0 0
1 58 PHE QB 49 no 50.0 44.5 0.157 0.353 0.196 9 4 no 0.637 0 1
1 59 VAL QG 5 no 100.0 99.5 5.895 5.927 0.032 31 17 no 0.486 0 0
1 60 ARG QG 69 no 70.0 85.5 0.032 0.037 0.005 6 0 no 0.332 0 0
1 61 ASP QB 53 no 65.0 51.0 0.196 0.384 0.188 8 0 no 0.999 0 9
1 62 CYS QB 57 no 85.0 92.1 0.060 0.066 0.005 8 4 no 0.398 0 0
1 63 VAL QG 7 no 100.0 99.9 10.480 10.485 0.006 22 10 no 0.111 0 0
1 64 ASN QB 40 no 85.0 51.1 0.009 0.018 0.009 10 4 no 0.230 0 0
1 64 ASN QD 86 no 35.0 45.6 0.026 0.057 0.031 4 2 no 0.608 0 1
1 65 ILE QG 68 no 30.0 98.4 0.150 0.152 0.002 6 0 no 0.219 0 0
1 67 VAL QG 8 no 100.0 99.8 6.049 6.062 0.013 21 1 no 0.114 0 0
1 69 GLU QB 52 no 30.0 99.5 0.016 0.016 0.000 8 0 no 0.038 0 0
1 70 TYR QB 11 no 100.0 99.8 5.081 5.088 0.008 15 4 no 0.090 0 0
1 71 LYS QB 81 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 72 ILE QG 31 yes 100.0 98.1 0.109 0.111 0.002 11 4 no 0.090 0 0
1 74 PRO QB 99 no 100.0 99.5 1.229 1.235 0.006 2 1 no 0.115 0 0
1 74 PRO QD 21 no 95.0 98.4 0.112 0.114 0.002 12 5 no 0.076 0 0
1 74 PRO QG 88 no 100.0 99.8 1.052 1.055 0.002 4 3 no 0.102 0 0
1 76 GLU QB 61 no 100.0 99.3 0.506 0.509 0.004 7 0 no 0.085 0 0
1 77 ASN QB 13 no 100.0 99.5 1.860 1.870 0.010 14 4 no 0.103 0 0
1 77 ASN QD 101 no 10.0 99.8 0.035 0.035 0.000 2 2 no 0.036 0 0
1 78 GLN QB 67 no 75.0 87.5 0.070 0.080 0.010 6 0 no 0.470 0 0
1 79 ASN QB 93 no 35.0 62.4 0.005 0.009 0.003 2 0 no 0.160 0 0
1 80 VAL QG 4 no 100.0 99.7 9.939 9.964 0.025 34 12 no 0.117 0 0
1 83 VAL QG 10 no 95.0 98.2 6.376 6.490 0.114 18 3 yes 1.119 1 2
1 85 VAL QG 47 no 100.0 99.9 6.168 6.173 0.005 9 3 no 0.123 0 0
1 86 ARG QB 27 no 100.0 99.5 1.105 1.111 0.006 11 0 no 0.092 0 0
1 87 VAL QG 3 no 100.0 99.8 15.964 15.994 0.030 34 5 no 0.634 0 1
1 88 MET QB 14 yes 100.0 96.4 0.577 0.599 0.022 13 1 no 0.128 0 0
1 88 MET QG 18 no 65.0 77.7 0.168 0.216 0.048 12 0 no 0.561 0 1
1 89 LYS QB 60 no 75.0 97.2 0.398 0.410 0.012 7 0 no 0.193 0 0
1 90 GLN QB 28 no 60.0 68.1 0.687 1.008 0.321 11 1 no 0.994 0 5
1 91 VAL QG 2 no 100.0 93.2 21.323 22.874 1.552 35 7 yes 1.433 19 23
1 92 ILE QG 19 no 95.0 95.2 1.146 1.204 0.058 12 3 no 0.950 0 1
1 93 GLN QB 39 yes 85.0 76.9 1.157 1.504 0.347 10 4 yes 1.646 3 5
1 93 GLN QG 25 no 85.0 51.8 0.349 0.674 0.325 12 9 no 0.639 0 2
1 94 GLU QB 59 yes 100.0 99.8 1.130 1.133 0.002 7 0 no 0.099 0 0
1 95 MET QB 46 no 50.0 31.4 1.008 3.215 2.207 9 3 yes 1.696 14 17
1 96 CYS QB 23 no 100.0 98.5 0.728 0.739 0.011 12 6 no 0.100 0 0
1 97 MET QB 42 no 100.0 99.5 1.839 1.849 0.010 9 0 no 0.108 0 0
1 97 MET QG 20 yes 95.0 95.2 2.545 2.674 0.129 12 4 yes 1.471 1 1
1 100 TYR QB 58 no 100.0 100.0 0.015 0.015 0.000 7 0 no 0.413 0 0
1 102 GLN QB 37 yes 95.0 84.7 0.672 0.793 0.122 10 3 yes 1.394 1 1
1 102 GLN QG 56 no 90.0 99.3 1.296 1.305 0.009 8 3 no 0.098 0 0
1 103 TYR QB 75 yes 100.0 99.7 0.688 0.690 0.002 5 0 no 0.082 0 0
1 104 GLN QG 26 no 100.0 98.8 0.588 0.595 0.007 11 0 no 0.094 0 0
1 105 LEU QB 16 no 100.0 99.7 2.713 2.722 0.009 13 3 no 0.082 0 0
1 105 LEU QD 30 no 100.0 98.1 0.547 0.558 0.011 11 3 no 0.109 0 0
stop_
save_
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