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 |
|
|
582767 |
2mji   |
19727 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mji
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 118
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 2.5
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 5.9
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 30.857
_Stereo_assign_list.Total_e_high_states 376.781
_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 2 PHE QD 117 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 2 PHE QE 59 yes 100.0 100.0 16.726 16.727 0.001 7 1 no 0.061 0 0
1 3 ASP QB 116 no 60.0 100.0 0.068 0.068 0.000 1 0 no 0.000 0 0
1 4 SER QB 56 no 100.0 96.7 0.102 0.106 0.004 7 0 no 0.061 0 0
1 6 TRP QB 14 no 100.0 84.4 0.308 0.365 0.057 15 6 no 0.192 0 0
1 8 VAL QG 7 no 100.0 99.8 10.342 10.359 0.017 18 4 no 0.152 0 0
1 9 ASP QB 33 no 90.0 99.9 0.374 0.374 0.000 10 4 no 0.029 0 0
1 10 ARG QG 24 no 100.0 99.7 0.547 0.549 0.001 11 2 no 0.060 0 0
1 11 SER QB 29 no 90.0 99.7 1.971 1.977 0.006 11 7 no 0.128 0 0
1 13 ASN QB 50 no 100.0 96.1 0.611 0.636 0.025 8 1 no 0.173 0 0
1 14 TYR QB 25 no 100.0 99.1 0.774 0.781 0.007 11 3 no 0.118 0 0
1 14 TYR QD 55 no 80.0 53.4 0.177 0.331 0.154 7 0 no 0.974 0 2
1 16 LYS QB 27 no 80.0 44.6 0.000 0.000 0.000 11 4 no 0.023 0 0
1 16 LYS QG 35 no 100.0 96.6 0.311 0.322 0.011 9 1 no 0.128 0 0
1 17 PHE QD 118 no 100.0 100.0 9.444 9.444 0.000 1 1 no 0.000 0 0
1 17 PHE QE 77 no 100.0 100.0 46.915 46.939 0.023 6 3 no 0.137 0 0
1 18 MET QG 78 no 80.0 95.1 0.252 0.265 0.013 6 4 no 0.157 0 0
1 19 GLU QB 96 no 90.0 99.8 2.471 2.477 0.005 4 0 no 0.163 0 0
1 19 GLU QG 54 no 100.0 99.0 1.237 1.249 0.012 7 0 no 0.295 0 0
1 20 LYS QB 58 no 100.0 100.0 0.005 0.005 0.000 7 1 no 0.191 0 0
1 20 LYS QD 61 no 100.0 53.7 8.817 16.421 7.604 7 3 no 0.191 0 0
1 20 LYS QE 40 no 50.0 88.8 0.036 0.040 0.004 9 5 no 0.087 0 0
1 20 LYS QG 38 no 70.0 9.4 0.554 5.893 5.339 9 3 yes 3.779 8 14
1 21 MET QG 115 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 22 GLY QA 114 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 23 VAL QG 46 no 80.0 100.0 0.792 0.792 0.000 8 0 no 0.031 0 0
1 24 ASN QB 86 no 50.0 77.6 0.056 0.072 0.016 5 0 no 0.174 0 0
1 25 ILE QG 53 no 90.0 99.3 0.348 0.350 0.002 7 0 no 0.092 0 0
1 26 VAL QG 70 no 100.0 100.0 0.197 0.197 0.000 6 0 no 0.019 0 0
1 28 ARG QB 23 no 100.0 99.2 3.079 3.105 0.026 11 2 no 0.171 0 0
1 28 ARG QD 20 no 90.0 98.6 1.988 2.017 0.029 12 4 no 0.171 0 0
1 29 LYS QG 45 no 40.0 75.3 0.007 0.010 0.002 8 0 no 0.071 0 0
1 30 LEU QB 60 no 100.0 99.3 0.086 0.087 0.001 7 2 no 0.045 0 0
1 30 LEU QD 75 no 80.0 100.0 0.004 0.004 0.000 6 2 no 0.000 0 0
1 33 HIS QB 76 no 100.0 99.7 0.107 0.107 0.000 6 3 no 0.033 0 0
1 35 ASN QB 85 no 90.0 98.7 0.003 0.003 0.000 5 0 no 0.011 0 0
1 38 LEU QB 8 no 100.0 99.5 4.554 4.576 0.022 18 7 no 0.113 0 0
1 38 LEU QD 11 no 100.0 100.0 9.819 9.819 0.000 16 5 no 0.015 0 0
1 43 GLU QB 88 no 100.0 99.3 0.839 0.845 0.006 5 1 no 0.181 0 0
1 44 GLY QA 84 no 100.0 100.0 0.012 0.012 0.000 5 0 no 0.110 0 0
1 45 ASN QB 15 no 100.0 99.8 1.882 1.886 0.005 14 4 no 0.093 0 0
1 46 LYS QB 22 no 100.0 99.9 4.020 4.026 0.006 11 0 no 0.146 0 0
1 46 LYS QG 17 no 80.0 98.8 0.546 0.552 0.007 13 2 no 0.101 0 0
1 47 PHE QB 87 no 50.0 63.5 0.013 0.020 0.007 5 1 no 0.138 0 0
1 47 PHE QD 100 no 60.0 2.0 0.009 0.460 0.450 3 0 yes 1.093 2 6
1 47 PHE QE 79 no 40.0 51.5 0.299 0.581 0.282 6 5 yes 1.607 3 3
1 49 VAL QG 83 no 40.0 99.8 0.695 0.696 0.002 5 0 no 0.070 0 0
1 50 LYS QB 31 no 30.0 99.9 0.056 0.056 0.000 10 0 no 0.021 0 0
1 50 LYS QG 95 no 80.0 99.9 0.069 0.069 0.000 4 0 no 0.032 0 0
1 59 GLU QG 113 no 40.0 100.0 0.026 0.026 0.000 1 0 no 0.000 0 0
1 61 VAL QG 19 no 60.0 99.8 1.947 1.952 0.005 12 1 no 0.108 0 0
1 62 PHE QD 69 no 80.0 47.8 0.015 0.031 0.016 6 0 no 0.429 0 0
1 62 PHE QE 112 no 30.0 50.2 0.000 0.001 0.000 1 0 no 0.066 0 0
1 63 GLU QB 68 no 100.0 93.0 0.014 0.015 0.001 6 0 no 0.184 0 0
1 64 LEU QB 28 no 100.0 99.9 3.869 3.874 0.004 11 6 no 0.104 0 0
1 64 LEU QD 1 no 100.0 99.8 9.423 9.438 0.015 31 16 no 0.209 0 0
1 65 GLY QA 99 no 100.0 99.2 1.566 1.579 0.013 3 0 no 0.241 0 0
1 68 PHE QB 108 no 100.0 99.2 0.447 0.450 0.004 2 0 no 0.104 0 0
1 68 PHE QD 98 no 100.0 74.9 0.005 0.006 0.002 3 0 no 0.143 0 0
1 68 PHE QE 107 no 20.0 46.4 0.006 0.013 0.007 2 0 no 0.242 0 0
1 75 GLY QA 111 no 30.0 97.4 0.116 0.119 0.003 1 0 no 0.169 0 0
1 78 LEU QD 2 no 100.0 99.8 16.667 16.696 0.028 27 11 no 0.205 0 0
1 79 ARG QD 82 no 10.0 99.3 0.000 0.000 0.000 5 0 no 0.001 0 0
1 80 GLY QA 67 no 100.0 100.0 0.002 0.002 0.000 6 0 no 0.061 0 0
1 83 SER QB 74 no 100.0 99.9 1.301 1.303 0.001 6 2 no 0.044 0 0
1 84 LEU QB 18 no 60.0 97.6 0.056 0.057 0.001 13 7 no 0.056 0 0
1 84 LEU QD 6 no 100.0 100.0 11.342 11.342 0.001 19 6 no 0.044 0 0
1 85 GLU QB 44 no 100.0 99.8 0.319 0.320 0.001 8 0 no 0.051 0 0
1 86 GLY QA 52 no 100.0 99.6 0.314 0.315 0.001 7 0 no 0.042 0 0
1 87 ASN QB 106 no 50.0 100.0 0.643 0.643 0.000 2 0 no 0.003 0 0
1 89 LEU QB 101 no 50.0 99.3 0.010 0.010 0.000 3 1 no 0.022 0 0
1 89 LEU QD 109 no 70.0 100.0 0.206 0.206 0.000 2 1 no 0.023 0 0
1 90 ILE QG 81 no 70.0 99.6 0.062 0.062 0.000 5 0 no 0.045 0 0
1 91 GLY QA 43 no 100.0 100.0 1.057 1.057 0.000 8 0 no 0.000 0 0
1 92 LYS QB 51 no 100.0 99.9 0.001 0.001 0.000 7 0 no 0.081 0 0
1 92 LYS QG 110 no 70.0 100.0 0.103 0.103 0.000 1 0 no 0.000 0 0
1 93 PHE QB 10 no 100.0 98.5 1.655 1.681 0.026 17 7 no 0.206 0 0
1 93 PHE QD 93 no 70.0 49.0 1.153 2.355 1.202 5 3 yes 2.334 3 3
1 94 LYS QG 57 no 90.0 97.4 0.249 0.256 0.007 7 1 no 0.170 0 0
1 95 ARG QB 30 no 40.0 99.7 0.031 0.031 0.000 10 0 no 0.025 0 0
1 95 ARG QG 90 no 90.0 99.9 0.186 0.186 0.000 5 2 no 0.030 0 0
1 97 ASP QB 97 no 100.0 99.9 0.315 0.316 0.000 4 1 no 0.030 0 0
1 99 GLY QA 80 no 100.0 100.0 0.003 0.003 0.000 5 0 no 0.069 0 0
1 100 ASN QB 12 no 100.0 99.2 1.007 1.015 0.008 16 6 no 0.231 0 0
1 101 GLU QG 34 no 100.0 98.9 0.674 0.681 0.008 9 1 no 0.170 0 0
1 102 LEU QB 9 no 100.0 31.1 2.086 6.710 4.623 18 11 yes 2.707 7 7
1 102 LEU QD 3 no 90.0 70.2 5.455 7.774 2.319 22 15 yes 1.043 1 7
1 103 ASN QB 66 no 100.0 99.9 3.168 3.172 0.005 6 0 no 0.083 0 0
1 107 GLU QB 49 no 100.0 99.9 0.441 0.441 0.000 8 1 no 0.044 0 0
1 110 GLY QA 42 no 100.0 99.4 0.047 0.047 0.000 8 0 no 0.246 0 0
1 111 ASP QB 105 no 30.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 112 GLU QG 48 no 70.0 98.9 0.558 0.564 0.006 8 1 no 0.105 0 0
1 113 LEU QB 64 no 90.0 99.7 0.390 0.391 0.001 7 5 no 0.072 0 0
1 113 LEU QD 5 no 100.0 98.9 7.815 7.902 0.087 19 5 no 0.067 0 0
1 114 VAL QG 4 no 100.0 100.0 19.067 19.068 0.001 19 1 no 0.045 0 0
1 117 TYR QB 65 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 117 TYR QD 72 yes 100.0 100.0 11.264 11.264 0.000 6 1 no 0.000 0 0
1 117 TYR QE 94 yes 100.0 100.0 28.942 28.942 0.000 4 0 no 0.015 0 0
1 118 VAL QG 26 no 100.0 99.8 15.742 15.771 0.029 11 4 no 0.161 0 0
1 119 TYR QB 62 no 100.0 100.0 0.008 0.008 0.000 7 4 no 0.173 0 0
1 119 TYR QD 41 no 70.0 54.4 9.763 17.951 8.188 9 7 yes 3.740 9 23
1 119 TYR QE 63 no 60.0 18.8 0.000 0.001 0.000 7 5 no 0.061 0 0
1 120 GLU QB 89 no 20.0 56.1 0.003 0.006 0.003 5 2 no 0.117 0 0
1 120 GLU QG 39 no 90.0 98.7 0.393 0.399 0.005 9 5 no 0.095 0 0
1 121 GLY QA 103 no 100.0 84.7 0.120 0.141 0.022 3 3 no 0.164 0 0
1 123 GLU QG 13 no 100.0 94.8 0.274 0.289 0.015 15 1 no 0.107 0 0
1 126 ARG QB 73 no 50.0 73.5 0.017 0.023 0.006 6 2 no 0.093 0 0
1 126 ARG QG 92 no 40.0 100.0 0.272 0.272 0.000 5 3 no 0.005 0 0
1 127 ILE QG 71 no 60.0 99.9 0.480 0.480 0.000 6 1 no 0.034 0 0
1 128 PHE QB 37 no 100.0 99.7 0.140 0.140 0.000 9 3 no 0.053 0 0
1 128 PHE QD 21 no 100.0 100.0 36.035 36.048 0.013 12 6 no 0.128 0 0
1 128 PHE QE 91 no 100.0 99.8 11.467 11.485 0.018 5 3 no 0.151 0 0
1 129 LYS QB 47 no 30.0 98.2 0.335 0.342 0.006 8 1 no 0.210 0 0
1 129 LYS QG 32 no 100.0 97.0 0.110 0.113 0.003 10 3 no 0.105 0 0
1 130 LYS QD 104 no 80.0 100.0 0.352 0.352 0.000 2 0 no 0.016 0 0
1 130 LYS QE 102 no 20.0 99.8 0.003 0.003 0.000 3 3 no 0.007 0 0
1 130 LYS QG 36 no 50.0 99.8 0.064 0.064 0.000 9 3 no 0.025 0 0
1 131 ASP QB 16 no 100.0 100.0 4.800 4.802 0.001 13 0 no 0.046 0 0
stop_
save_
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