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 |
|
|
643072 |
6rss   |
34407 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6rss
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 137
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 6.6
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 7.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 5.990
_Stereo_assign_list.Total_e_high_states 97.375
_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 HIS QB 97 yes 95.0 93.1 0.247 0.265 0.018 6 1 no 0.590 0 1
1 4 MET QB 87 no 75.0 62.3 0.339 0.545 0.206 7 2 no 0.982 0 5
1 4 MET QG 99 no 5.0 29.9 0.000 0.000 0.000 6 2 no 0.029 0 0
1 5 GLN QB 121 no 100.0 100.0 0.004 0.004 0.000 3 1 no 0.271 0 0
1 5 GLN QE 73 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 5 GLN QG 22 no 40.0 100.0 0.015 0.015 0.000 14 4 no 0.000 0 0
1 6 TYR QB 32 no 5.0 100.0 0.000 0.000 0.000 13 0 no 0.000 0 0
1 7 LYS QB 52 no 60.0 73.8 0.609 0.826 0.217 10 1 yes 1.064 3 4
1 7 LYS QD 128 no 70.0 42.0 0.119 0.283 0.164 2 1 yes 1.325 3 5
1 7 LYS QE 137 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 7 LYS QG 117 no 5.0 100.0 0.001 0.001 0.000 4 1 no 0.000 0 0
1 8 LEU QB 7 no 55.0 72.4 0.079 0.110 0.030 21 5 no 0.296 0 0
1 8 LEU QD 1 no 100.0 100.0 15.752 15.752 0.000 29 9 no 0.033 0 0
1 9 ILE QG 51 no 100.0 98.5 0.035 0.036 0.001 10 0 no 0.104 0 0
1 10 LEU QB 21 no 100.0 100.0 3.677 3.678 0.001 14 4 no 0.049 0 0
1 10 LEU QD 2 no 100.0 100.0 13.718 13.719 0.001 26 6 no 0.054 0 0
1 11 ASN QB 34 no 65.0 3.6 0.004 0.112 0.107 13 4 no 0.548 0 3
1 11 ASN QD 58 no 95.0 97.4 0.468 0.480 0.012 10 4 no 0.492 0 0
1 12 GLY QA 6 no 100.0 96.8 0.936 0.967 0.031 22 12 no 0.785 0 1
1 13 LYS QB 98 no 95.0 96.0 0.503 0.524 0.021 6 2 no 0.640 0 1
1 13 LYS QD 136 no 40.0 70.6 0.018 0.026 0.008 1 1 no 0.255 0 0
1 13 LYS QE 122 no 45.0 51.1 0.018 0.036 0.017 3 3 no 0.426 0 0
1 13 LYS QG 120 no 75.0 88.0 0.096 0.109 0.013 3 1 no 0.426 0 0
1 15 LEU QB 57 no 85.0 46.9 0.005 0.010 0.005 10 4 no 0.313 0 0
1 15 LEU QD 59 no 35.0 5.6 0.036 0.640 0.604 10 5 yes 1.485 6 12
1 16 LYS QB 42 no 95.0 93.5 0.177 0.190 0.012 11 2 no 0.498 0 0
1 16 LYS QD 118 no 35.0 2.1 0.005 0.229 0.224 4 3 no 0.542 0 1
1 16 LYS QE 131 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 16 LYS QG 47 no 95.0 86.0 2.656 3.090 0.434 11 5 yes 1.553 2 11
1 17 GLY QA 27 yes 100.0 86.0 1.260 1.465 0.205 14 6 no 0.839 0 2
1 18 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 18 GLU QG 55 yes 90.0 74.3 0.215 0.289 0.074 10 2 no 0.839 0 3
1 22 GLU QB 106 no 20.0 91.4 0.196 0.215 0.018 5 1 no 0.590 0 1
1 22 GLU QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 VAL QG 36 no 85.0 93.3 2.807 3.010 0.203 12 0 yes 1.227 2 5
1 25 ASP QB 134 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 GLU QB 17 no 100.0 100.0 0.929 0.929 0.000 15 1 no 0.000 0 0
1 30 GLU QG 101 no 100.0 99.8 0.361 0.361 0.001 6 4 no 0.042 0 0
1 31 LYS QB 108 no 100.0 100.0 1.868 1.868 0.000 5 2 no 0.033 0 0
1 31 LYS QE 127 no 30.0 96.1 0.015 0.016 0.001 2 1 no 0.096 0 0
1 31 LYS QG 44 no 90.0 95.0 0.493 0.519 0.026 11 3 no 0.498 0 0
1 32 VAL QG 37 yes 100.0 100.0 1.679 1.679 0.000 12 1 no 0.000 0 0
1 33 PHE QB 10 no 100.0 100.0 0.978 0.978 0.000 18 5 no 0.000 0 0
1 34 LYS QB 26 no 100.0 100.0 1.064 1.065 0.000 14 6 no 0.024 0 0
1 34 LYS QD 8 no 70.0 71.9 0.145 0.201 0.056 21 11 no 0.431 0 0
1 34 LYS QE 62 no 75.0 89.3 0.802 0.898 0.096 10 7 no 0.826 0 2
1 34 LYS QG 9 no 75.0 100.0 0.085 0.085 0.000 20 13 no 0.000 0 0
1 35 GLN QB 54 no 95.0 96.8 0.690 0.713 0.023 10 2 no 0.509 0 1
1 35 GLN QE 130 no 20.0 100.0 0.010 0.010 0.000 2 2 no 0.000 0 0
1 35 GLN QG 79 no 65.0 87.6 0.073 0.083 0.010 8 4 no 0.271 0 0
1 36 TYR QB 67 yes 100.0 99.5 1.053 1.059 0.006 9 2 no 0.086 0 0
1 38 ASN QB 33 no 100.0 100.0 0.209 0.209 0.000 13 3 no 0.000 0 0
1 38 ASN QD 90 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 39 ASP QB 82 no 25.0 95.8 0.485 0.507 0.021 7 0 no 0.324 0 0
1 40 ASN QB 25 yes 100.0 83.3 1.805 2.167 0.362 14 6 yes 1.677 3 6
1 40 ASN QD 15 no 95.0 90.6 0.310 0.342 0.032 16 6 no 0.792 0 1
1 42 VAL QG 5 no 100.0 99.7 10.045 10.077 0.032 23 8 no 0.000 0 0
1 43 ASP QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 GLY QA 23 no 100.0 100.0 0.053 0.053 0.000 14 5 no 0.529 0 1
1 45 GLU QB 66 no 60.0 72.3 0.177 0.244 0.068 9 1 no 0.869 0 1
1 45 GLU QG 96 no 45.0 54.8 0.007 0.013 0.006 6 1 no 0.133 0 0
1 46 TRP QB 77 no 100.0 100.0 0.134 0.134 0.000 8 0 no 0.000 0 0
1 48 TYR QB 50 no 100.0 100.0 0.231 0.231 0.000 10 0 no 0.000 0 0
1 49 ASP QB 76 no 90.0 100.0 0.069 0.069 0.000 8 0 no 0.000 0 0
1 50 ASP QB 75 no 90.0 77.6 0.037 0.048 0.011 8 0 no 0.466 0 0
1 53 LYS QB 24 no 90.0 82.0 0.139 0.169 0.030 14 6 no 0.719 0 1
1 53 LYS QD 35 no 40.0 50.2 0.016 0.033 0.016 13 6 no 0.719 0 1
1 53 LYS QE 94 no 65.0 71.7 0.006 0.008 0.002 7 6 no 0.119 0 0
1 53 LYS QG 48 no 85.0 77.8 0.168 0.216 0.048 11 6 no 0.646 0 2
1 55 TYR QB 107 no 100.0 100.0 0.106 0.106 0.000 5 2 no 0.000 0 0
1 57 VAL QG 3 no 100.0 100.0 9.050 9.050 0.000 24 6 no 0.000 0 0
1 59 GLU QB 16 no 100.0 91.7 0.629 0.686 0.057 16 7 no 0.529 0 1
1 59 GLU QG 91 yes 90.0 79.3 0.662 0.835 0.173 7 4 yes 1.455 2 2
1 60 GLY QA 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 SER QB 124 no 65.0 7.5 0.001 0.011 0.010 2 0 no 0.186 0 0
1 67 GLN QB 133 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 69 MET QB 119 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 70 ILE QG 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 GLN QB 104 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 72 GLU QB 89 no 75.0 66.3 0.000 0.000 0.000 7 3 no 0.030 0 0
1 72 GLU QG 116 no 80.0 51.3 0.001 0.003 0.001 4 1 no 0.140 0 0
1 73 PRO QB 86 no 100.0 100.0 0.003 0.003 0.000 7 2 no 0.237 0 0
1 73 PRO QD 92 no 10.0 100.0 0.006 0.006 0.000 7 5 no 0.000 0 0
1 73 PRO QG 109 no 95.0 100.0 0.001 0.001 0.000 5 3 no 0.000 0 0
1 75 LEU QB 12 no 100.0 100.0 2.554 2.554 0.000 17 10 no 0.010 0 0
1 75 LEU QD 49 no 90.0 99.9 0.849 0.850 0.001 11 7 no 0.147 0 0
1 76 PRO QB 18 no 100.0 0.0 0.000 0.000 0.000 15 9 no 0.000 0 0
1 76 PRO QD 13 no 85.0 22.2 0.020 0.088 0.069 17 12 no 0.848 0 2
1 76 PRO QG 95 no 100.0 0.0 0.000 0.000 0.000 7 7 no 0.000 0 0
1 77 PRO QB 100 no 100.0 100.0 0.024 0.024 0.000 6 3 no 0.267 0 0
1 77 PRO QD 41 no 90.0 100.0 0.021 0.021 0.000 12 10 no 0.000 0 0
1 77 PRO QG 72 no 100.0 100.0 0.024 0.024 0.000 9 5 no 0.267 0 0
1 78 GLY QA 105 no 5.0 100.0 0.024 0.024 0.000 5 1 no 0.000 0 0
1 79 TRP QB 11 no 100.0 99.5 0.213 0.214 0.001 18 6 no 0.147 0 0
1 80 GLU QB 85 no 50.0 63.8 0.004 0.006 0.002 7 2 no 0.178 0 0
1 80 GLU QG 132 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.110 0 0
1 81 MET QB 38 yes 100.0 99.9 1.529 1.530 0.001 12 3 no 0.061 0 0
1 81 MET QG 43 no 60.0 65.7 0.420 0.639 0.219 11 3 no 0.610 0 3
1 82 LYS QB 20 no 10.0 100.0 0.007 0.007 0.000 14 4 no 0.000 0 0
1 82 LYS QE 93 no 100.0 0.0 0.000 0.000 0.000 7 6 no 0.000 0 0
1 82 LYS QG 28 no 80.0 29.3 0.150 0.512 0.362 14 8 yes 1.677 3 3
1 83 TYR QB 53 no 100.0 100.0 0.112 0.112 0.000 10 2 no 0.000 0 0
1 85 SER QB 123 no 30.0 9.2 0.001 0.006 0.005 2 0 no 0.148 0 0
1 86 GLU QB 84 no 95.0 98.9 0.000 0.000 0.000 7 1 no 0.006 0 0
1 86 GLU QG 113 no 15.0 35.7 0.003 0.007 0.005 4 0 no 0.193 0 0
1 87 GLY QA 68 no 45.0 100.0 0.097 0.097 0.000 9 3 no 0.000 0 0
1 88 VAL QG 19 no 100.0 100.0 3.194 3.194 0.000 14 2 no 0.000 0 0
1 89 ARG QB 39 no 90.0 92.7 0.324 0.349 0.025 12 5 no 0.512 0 1
1 89 ARG QD 40 no 90.0 56.5 0.074 0.131 0.057 12 8 no 0.567 0 3
1 89 ARG QG 61 yes 95.0 99.8 0.150 0.150 0.000 10 6 no 0.065 0 0
1 90 TYR QB 14 no 85.0 100.0 0.001 0.001 0.000 16 0 no 0.000 0 0
1 91 PHE QB 31 no 100.0 100.0 0.098 0.098 0.000 13 0 no 0.009 0 0
1 92 VAL QG 4 no 65.0 99.2 0.038 0.039 0.000 23 4 no 0.057 0 0
1 93 ASP QB 30 no 75.0 33.3 0.236 0.709 0.473 13 0 yes 1.210 4 13
1 94 HIS QB 78 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 95 ASN QB 56 no 100.0 100.0 0.000 0.000 0.000 10 4 no 0.051 0 0
1 95 ASN QD 70 no 100.0 99.9 0.336 0.337 0.000 9 4 no 0.051 0 0
1 97 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 9 6 no 0.000 0 0
1 97 ARG QD 81 no 45.0 57.2 0.003 0.005 0.002 8 7 no 0.103 0 0
1 97 ARG QG 71 no 70.0 84.4 0.019 0.022 0.003 9 5 no 0.424 0 0
1 101 PHE QB 64 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 102 LYS QB 46 no 65.0 49.6 0.416 0.840 0.424 11 5 yes 1.377 2 10
1 102 LYS QE 129 no 50.0 4.2 0.019 0.442 0.423 2 2 no 0.776 0 5
1 102 LYS QG 45 no 5.0 100.0 0.005 0.005 0.000 11 5 no 0.000 0 0
1 103 ASP QB 103 no 75.0 35.9 0.028 0.077 0.050 5 0 no 0.885 0 2
1 104 PRO QB 29 no 85.0 95.9 1.725 1.798 0.073 14 9 no 0.719 0 3
1 104 PRO QD 60 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 104 PRO QG 80 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.000 0 0
1 105 ARG QB 110 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 105 ARG QD 69 no 75.0 44.2 0.046 0.103 0.058 9 4 no 0.719 0 4
1 105 ARG QG 135 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 106 PRO QB 88 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 106 PRO QD 63 no 45.0 100.0 0.008 0.008 0.000 10 8 no 0.000 0 0
1 106 PRO QG 111 no 55.0 100.0 0.010 0.010 0.000 5 5 no 0.000 0 0
1 107 GLY QA 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 PHE QB 65 no 35.0 36.5 0.011 0.030 0.019 9 1 no 0.235 0 0
1 109 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
stop_
save_
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