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 |
|
|
561831 |
2ltk   |
18485 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ltk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 134
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.316
_Stereo_assign_list.Total_e_high_states 312.790
_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 MET QB 64 no 100.0 99.9 1.901 1.902 0.001 10 3 no 0.076 0 0
1 3 MET QG 63 no 45.0 100.0 0.008 0.008 0.000 10 3 no 0.000 0 0
1 4 VAL QG 9 no 100.0 100.0 26.035 26.035 0.000 20 4 no 0.022 0 0
1 5 LYS QB 121 no 100.0 100.0 0.271 0.271 0.000 4 1 no 0.000 0 0
1 5 LYS QG 94 no 75.0 99.8 0.218 0.218 0.000 7 2 no 0.037 0 0
1 6 LYS QB 49 no 70.0 99.8 0.027 0.027 0.000 11 2 no 0.033 0 0
1 7 ASP QB 36 no 100.0 99.9 1.155 1.156 0.001 13 5 no 0.061 0 0
1 8 ILE QG 88 no 100.0 100.0 0.232 0.232 0.000 7 0 no 0.000 0 0
1 9 ASP QB 126 no 100.0 100.0 0.444 0.444 0.000 3 0 no 0.000 0 0
1 10 ASP QB 110 no 45.0 86.8 0.008 0.009 0.001 5 0 no 0.081 0 0
1 12 ILE QG 61 no 80.0 99.8 0.132 0.132 0.000 10 2 no 0.031 0 0
1 13 LYS QB 59 no 100.0 97.8 0.258 0.264 0.006 10 1 no 0.103 0 0
1 13 LYS QG 101 no 100.0 100.0 1.030 1.031 0.000 6 0 no 0.039 0 0
1 14 SER QB 75 no 100.0 99.4 0.719 0.723 0.004 9 3 no 0.111 0 0
1 15 GLU QB 52 no 100.0 99.6 0.043 0.043 0.000 11 3 no 0.033 0 0
1 15 GLU QG 18 no 100.0 100.0 4.329 4.329 0.000 17 5 no 0.030 0 0
1 16 ASP QB 28 no 100.0 100.0 2.011 2.012 0.001 14 4 no 0.067 0 0
1 17 VAL QG 6 no 100.0 100.0 11.073 11.074 0.001 22 8 no 0.044 0 0
1 18 VAL QG 2 no 100.0 100.0 26.665 26.665 0.000 35 9 no 0.021 0 0
1 20 PHE QB 60 no 100.0 100.0 0.273 0.273 0.000 10 2 no 0.000 0 0
1 21 ILE QG 119 no 15.0 100.0 0.004 0.004 0.000 4 0 no 0.000 0 0
1 22 LYS QB 122 no 90.0 99.9 0.986 0.987 0.001 4 2 no 0.089 0 0
1 22 LYS QD 106 no 85.0 99.8 0.128 0.128 0.000 6 5 no 0.050 0 0
1 22 LYS QG 128 no 100.0 98.8 0.285 0.289 0.004 3 1 no 0.105 0 0
1 23 GLY QA 25 no 100.0 100.0 2.020 2.021 0.001 15 8 no 0.037 0 0
1 24 LEU QB 24 no 100.0 99.8 0.714 0.716 0.002 15 8 no 0.082 0 0
1 24 LEU QD 21 no 100.0 100.0 9.158 9.160 0.003 17 9 no 0.067 0 0
1 25 PRO QB 41 no 100.0 100.0 0.536 0.536 0.000 12 3 no 0.028 0 0
1 25 PRO QD 31 no 100.0 99.7 0.532 0.533 0.002 14 8 no 0.082 0 0
1 25 PRO QG 48 no 100.0 97.4 0.136 0.140 0.004 11 2 no 0.089 0 0
1 26 GLU QG 34 no 100.0 81.6 0.033 0.040 0.007 13 4 no 0.106 0 0
1 28 PRO QB 53 no 100.0 99.7 2.017 2.022 0.005 11 5 no 0.105 0 0
1 28 PRO QD 58 no 100.0 100.0 1.547 1.548 0.001 10 0 no 0.039 0 0
1 28 PRO QG 100 no 100.0 99.6 0.166 0.166 0.001 6 0 no 0.039 0 0
1 29 MET QB 105 no 95.0 98.9 0.121 0.123 0.001 6 3 no 0.062 0 0
1 29 MET QG 35 no 100.0 99.8 0.720 0.722 0.001 13 5 no 0.040 0 0
1 30 CYS QB 55 no 100.0 99.6 2.103 2.112 0.009 11 7 no 0.105 0 0
1 32 TYR QB 42 no 100.0 99.9 0.909 0.911 0.001 12 9 no 0.079 0 0
1 33 SER QB 32 no 90.0 99.8 0.673 0.674 0.001 13 3 no 0.087 0 0
1 34 LYS QB 83 no 100.0 99.2 0.319 0.322 0.002 8 1 no 0.056 0 0
1 34 LYS QD 114 no 90.0 93.0 0.049 0.052 0.004 5 1 no 0.143 0 0
1 35 ARG QB 78 no 100.0 38.1 0.000 0.000 0.000 9 5 no 0.023 0 0
1 35 ARG QD 84 no 100.0 99.9 1.433 1.435 0.002 8 3 no 0.081 0 0
1 36 MET QB 113 no 100.0 99.9 1.405 1.407 0.002 5 1 no 0.059 0 0
1 37 ILE QG 47 no 100.0 100.0 2.206 2.206 0.000 11 1 no 0.012 0 0
1 38 ASP QB 40 no 100.0 99.4 1.432 1.441 0.009 12 2 no 0.129 0 0
1 39 VAL QG 26 no 100.0 100.0 13.271 13.274 0.003 14 1 no 0.102 0 0
1 40 LEU QB 17 no 100.0 100.0 2.552 2.552 0.000 17 4 no 0.019 0 0
1 40 LEU QD 1 no 100.0 100.0 11.581 11.583 0.002 38 16 no 0.059 0 0
1 41 GLU QB 87 no 100.0 99.9 0.625 0.625 0.000 7 0 no 0.030 0 0
1 43 LEU QB 37 no 100.0 100.0 1.250 1.250 0.000 13 9 no 0.044 0 0
1 43 LEU QD 7 no 100.0 100.0 13.950 13.950 0.000 22 12 no 0.029 0 0
1 44 GLY QA 131 no 100.0 100.0 0.380 0.380 0.000 2 0 no 0.000 0 0
1 45 LEU QB 19 no 100.0 100.0 2.818 2.818 0.000 17 7 no 0.036 0 0
1 45 LEU QD 5 no 100.0 100.0 17.462 17.463 0.000 23 10 no 0.034 0 0
1 46 GLU QB 91 no 100.0 98.2 0.217 0.221 0.004 7 1 no 0.127 0 0
1 46 GLU QG 90 no 100.0 99.5 0.716 0.719 0.004 7 1 no 0.121 0 0
1 47 TYR QB 85 no 100.0 100.0 2.485 2.485 0.000 8 5 no 0.014 0 0
1 49 SER QB 16 no 100.0 99.9 0.549 0.550 0.001 17 4 no 0.043 0 0
1 50 PHE QB 57 no 40.0 99.6 0.013 0.013 0.000 10 0 no 0.019 0 0
1 51 ASP QB 89 no 55.0 99.8 0.133 0.133 0.000 7 1 no 0.062 0 0
1 52 VAL QG 12 no 100.0 100.0 7.255 7.256 0.002 19 4 no 0.051 0 0
1 53 LEU QB 51 no 100.0 99.8 1.348 1.351 0.003 11 3 no 0.086 0 0
1 53 LEU QD 11 no 100.0 100.0 27.341 27.343 0.002 20 9 no 0.064 0 0
1 55 HIS QB 23 no 100.0 99.9 3.251 3.253 0.003 15 2 no 0.076 0 0
1 56 PRO QD 112 no 80.0 99.4 0.568 0.571 0.003 5 1 no 0.087 0 0
1 56 PRO QG 130 no 95.0 100.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 57 VAL QG 4 no 100.0 100.0 4.441 4.441 0.001 24 9 no 0.039 0 0
1 59 ARG QB 103 no 100.0 100.0 0.459 0.459 0.000 6 1 no 0.010 0 0
1 59 ARG QD 111 no 100.0 99.7 0.317 0.318 0.001 5 1 no 0.045 0 0
1 59 ARG QG 72 no 80.0 44.4 0.072 0.162 0.090 9 2 no 0.480 0 0
1 60 SER QB 96 no 100.0 99.5 0.515 0.517 0.002 7 3 no 0.085 0 0
1 61 TYR QB 68 no 100.0 100.0 1.245 1.245 0.000 9 0 no 0.000 0 0
1 63 LYS QD 120 no 95.0 99.9 0.274 0.274 0.000 4 1 no 0.052 0 0
1 64 GLU QG 70 no 100.0 100.0 1.441 1.441 0.001 9 1 no 0.065 0 0
1 66 SER QB 125 no 35.0 26.9 0.008 0.031 0.022 3 0 no 0.436 0 0
1 67 GLU QG 81 no 90.0 99.6 0.091 0.092 0.000 8 0 no 0.044 0 0
1 68 TRP QB 109 no 100.0 100.0 1.077 1.077 0.000 5 0 no 0.004 0 0
1 69 PRO QD 86 no 100.0 100.0 0.800 0.800 0.000 7 0 no 0.020 0 0
1 69 PRO QG 129 no 100.0 100.0 2.022 2.023 0.001 2 0 no 0.048 0 0
1 71 ILE QG 99 no 75.0 95.9 0.011 0.011 0.000 6 0 no 0.041 0 0
1 72 PRO QB 56 no 100.0 99.2 0.061 0.062 0.000 10 0 no 0.093 0 0
1 72 PRO QD 116 no 85.0 97.7 0.048 0.049 0.001 5 3 no 0.064 0 0
1 72 PRO QG 123 no 100.0 99.9 0.105 0.105 0.000 4 3 no 0.025 0 0
1 73 GLN QE 108 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 74 LEU QB 54 no 100.0 100.0 0.317 0.317 0.000 11 6 no 0.012 0 0
1 74 LEU QD 10 no 100.0 99.9 3.340 3.342 0.002 20 9 no 0.040 0 0
1 75 PHE QB 15 no 100.0 100.0 2.589 2.589 0.000 17 3 no 0.004 0 0
1 76 ILE QG 71 no 100.0 99.9 0.191 0.191 0.000 9 2 no 0.038 0 0
1 77 LYS QB 95 no 100.0 99.3 0.141 0.142 0.001 7 3 no 0.055 0 0
1 77 LYS QE 76 no 40.0 99.5 0.197 0.198 0.001 9 4 no 0.055 0 0
1 79 GLU QB 118 no 100.0 99.5 0.172 0.173 0.001 4 0 no 0.062 0 0
1 79 GLU QG 107 no 100.0 89.4 0.042 0.047 0.005 5 0 no 0.120 0 0
1 80 PHE QB 80 no 100.0 100.0 0.038 0.038 0.000 8 0 no 0.001 0 0
1 81 VAL QG 13 no 100.0 100.0 8.514 8.514 0.001 19 5 no 0.040 0 0
1 82 GLY QA 39 no 100.0 100.0 0.848 0.848 0.000 12 2 no 0.007 0 0
1 83 GLY QA 98 no 100.0 100.0 1.247 1.247 0.000 6 0 no 0.023 0 0
1 84 LEU QB 115 no 95.0 97.2 0.000 0.000 0.000 5 3 no 0.010 0 0
1 84 LEU QD 3 no 100.0 100.0 11.130 11.131 0.002 30 11 no 0.079 0 0
1 85 ASP QB 102 no 100.0 99.6 0.466 0.468 0.002 6 1 no 0.071 0 0
1 86 ILE QG 93 no 100.0 100.0 2.098 2.098 0.000 7 2 no 0.002 0 0
1 87 VAL QG 43 no 100.0 99.9 2.771 2.772 0.002 11 0 no 0.099 0 0
1 89 LYS QD 134 no 75.0 96.7 0.036 0.037 0.001 1 0 no 0.085 0 0
1 89 LYS QG 97 no 100.0 97.8 0.144 0.147 0.003 6 0 no 0.075 0 0
1 90 MET QB 27 no 90.0 95.8 0.022 0.023 0.001 14 4 no 0.061 0 0
1 90 MET QG 69 no 100.0 99.5 0.156 0.157 0.001 9 1 no 0.045 0 0
1 91 LEU QB 74 no 100.0 99.8 0.432 0.433 0.001 9 3 no 0.046 0 0
1 91 LEU QD 22 no 100.0 100.0 5.969 5.969 0.000 16 5 no 0.023 0 0
1 92 GLU QG 46 no 100.0 99.8 1.587 1.591 0.004 11 1 no 0.099 0 0
1 93 SER QB 117 no 70.0 68.8 0.015 0.021 0.007 4 0 no 0.111 0 0
1 94 GLY QA 133 no 100.0 100.0 0.203 0.203 0.000 1 0 no 0.000 0 0
1 95 ASP QB 67 no 100.0 99.3 0.356 0.359 0.002 9 0 no 0.064 0 0
1 96 LEU QB 30 no 100.0 99.4 0.305 0.307 0.002 14 6 no 0.061 0 0
1 96 LEU QD 20 no 100.0 100.0 10.997 10.999 0.002 17 8 no 0.058 0 0
1 97 LYS QB 73 no 100.0 99.8 0.729 0.731 0.001 9 3 no 0.044 0 0
1 97 LYS QG 65 no 100.0 99.5 0.078 0.079 0.000 10 5 no 0.025 0 0
1 98 LYS QB 66 no 100.0 100.0 0.218 0.218 0.000 9 0 no 0.030 0 0
1 98 LYS QG 79 no 20.0 95.2 0.004 0.004 0.000 8 0 no 0.038 0 0
1 99 MET QB 45 no 100.0 99.8 2.029 2.033 0.004 11 1 no 0.082 0 0
1 99 MET QG 82 no 100.0 99.7 0.834 0.837 0.003 8 1 no 0.073 0 0
1 100 LEU QB 29 no 100.0 100.0 2.409 2.410 0.001 14 5 no 0.048 0 0
1 100 LEU QD 14 no 100.0 100.0 9.697 9.700 0.002 18 8 no 0.087 0 0
1 101 ARG QG 44 no 100.0 98.2 0.157 0.160 0.003 11 1 no 0.087 0 0
1 102 ASP QB 33 no 100.0 99.6 2.036 2.044 0.008 13 4 no 0.097 0 0
1 103 LYS QB 104 no 100.0 99.5 0.467 0.470 0.002 6 2 no 0.065 0 0
1 103 LYS QD 77 no 40.0 83.4 0.033 0.040 0.007 9 5 no 0.101 0 0
1 104 GLY QA 127 no 100.0 99.8 0.969 0.972 0.002 3 1 no 0.065 0 0
1 105 ILE QG 62 no 95.0 96.5 0.079 0.082 0.003 10 3 no 0.091 0 0
1 107 CYS QB 8 no 100.0 99.8 1.260 1.263 0.003 21 16 no 0.053 0 0
1 108 ARG QB 50 no 100.0 99.9 1.975 1.977 0.002 11 3 no 0.097 0 0
1 108 ARG QD 132 no 40.0 93.3 0.007 0.008 0.001 1 0 no 0.085 0 0
1 108 ARG QG 124 no 95.0 59.2 0.000 0.001 0.000 3 0 no 0.069 0 0
1 109 ASP QB 92 no 100.0 99.9 2.678 2.680 0.002 7 2 no 0.097 0 0
1 110 LEU QD 38 no 100.0 100.0 5.275 5.276 0.001 12 2 no 0.065 0 0
stop_
save_
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