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 |
|
|
580193 |
2mjm   |
19732 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mjm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 86
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.3
_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 2.202
_Stereo_assign_list.Total_e_high_states 196.122
_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 PRO QD 86 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 LEU QD 80 no 45.0 76.6 0.017 0.022 0.005 2 0 no 0.199 0 0
1 6 MET QB 70 no 60.0 74.0 0.020 0.027 0.007 4 1 no 0.194 0 0
1 6 MET QG 54 no 85.0 98.6 0.511 0.518 0.007 6 1 no 0.314 0 0
1 11 ILE QG 46 no 80.0 86.8 0.258 0.298 0.039 7 0 no 0.222 0 0
1 12 ARG QB 45 no 100.0 52.4 0.003 0.006 0.003 7 0 no 0.125 0 0
1 13 LEU QD 74 no 50.0 94.7 0.143 0.151 0.008 3 0 no 0.191 0 0
1 17 ASN QB 55 no 80.0 98.7 0.578 0.586 0.008 6 2 no 0.266 0 0
1 17 ASN QD 69 no 70.0 90.7 0.036 0.039 0.004 4 1 no 0.149 0 0
1 18 LEU QD 10 no 100.0 99.4 3.870 3.892 0.022 18 6 no 0.299 0 0
1 22 LEU QD 73 no 45.0 99.9 0.925 0.926 0.001 3 0 no 0.097 0 0
1 23 VAL QG 6 no 100.0 99.9 7.075 7.079 0.004 19 4 no 0.085 0 0
1 25 LEU QD 15 no 100.0 99.9 6.672 6.678 0.006 14 3 no 0.165 0 0
1 26 LEU QD 29 no 55.0 87.2 0.730 0.837 0.107 10 3 no 0.397 0 0
1 28 LYS QG 32 no 100.0 99.7 0.032 0.032 0.000 9 0 no 0.190 0 0
1 29 ASN QB 12 no 95.0 82.6 0.291 0.353 0.061 16 8 no 0.240 0 0
1 29 ASN QD 35 no 100.0 99.7 1.002 1.005 0.003 9 4 no 0.091 0 0
1 30 PRO QB 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 PRO QD 61 no 10.0 65.6 0.006 0.009 0.003 5 0 no 0.079 0 0
1 31 GLU QB 53 no 100.0 100.0 1.420 1.420 0.001 6 0 no 0.054 0 0
1 33 LEU QB 20 no 95.0 67.3 0.012 0.018 0.006 12 2 no 0.203 0 0
1 33 LEU QD 22 no 95.0 99.2 1.819 1.833 0.014 11 2 no 0.243 0 0
1 36 LYS QE 30 no 85.0 96.2 0.403 0.419 0.016 10 4 no 0.285 0 0
1 36 LYS QG 24 no 100.0 100.0 0.061 0.061 0.000 11 4 no 0.008 0 0
1 37 LEU QB 27 no 100.0 100.0 1.561 1.561 0.001 10 2 no 0.070 0 0
1 38 ARG QG 63 no 20.0 89.5 0.330 0.368 0.039 5 1 no 0.216 0 0
1 39 SER QB 60 no 55.0 62.5 0.064 0.103 0.039 5 0 no 0.271 0 0
1 41 LEU QB 42 no 100.0 96.8 0.399 0.412 0.013 8 2 no 0.156 0 0
1 41 LEU QD 8 no 100.0 99.9 16.593 16.615 0.022 19 10 no 0.156 0 0
1 44 MET QB 68 no 70.0 93.1 0.319 0.342 0.023 4 1 no 0.279 0 0
1 44 MET QG 71 no 100.0 96.9 1.485 1.533 0.048 4 2 no 0.413 0 0
1 46 LEU QD 16 no 100.0 100.0 12.510 12.513 0.003 14 4 no 0.169 0 0
1 50 TYR QB 48 no 100.0 99.9 2.330 2.333 0.003 7 2 no 0.100 0 0
1 50 TYR QD 36 no 100.0 100.0 26.389 26.393 0.004 9 5 no 0.216 0 0
1 51 GLU QB 25 no 10.0 88.5 0.513 0.579 0.067 11 6 no 0.288 0 0
1 54 ASN QB 11 no 100.0 99.7 4.170 4.184 0.014 18 8 no 0.122 0 0
1 54 ASN QD 76 no 100.0 100.0 3.004 3.005 0.000 3 1 no 0.059 0 0
1 55 PRO QB 64 no 100.0 99.9 0.312 0.312 0.000 5 3 no 0.037 0 0
1 55 PRO QD 49 no 100.0 99.9 1.422 1.423 0.001 7 3 no 0.084 0 0
1 56 GLU QG 59 no 55.0 95.8 0.352 0.368 0.016 5 0 no 0.219 0 0
1 57 VAL QG 3 no 100.0 99.9 16.353 16.366 0.013 29 12 no 0.216 0 0
1 58 ILE QG 21 no 100.0 99.4 0.852 0.858 0.006 11 1 no 0.093 0 0
1 60 ARG QB 67 no 10.0 85.6 0.041 0.048 0.007 4 0 no 0.341 0 0
1 60 ARG QD 84 no 10.0 99.8 0.007 0.007 0.000 1 0 no 0.015 0 0
1 60 ARG QG 75 no 80.0 99.8 2.272 2.276 0.005 3 1 no 0.118 0 0
1 61 GLN QE 77 no 100.0 100.0 0.000 0.000 0.000 3 2 no 0.021 0 0
1 61 GLN QG 41 no 55.0 90.4 0.227 0.251 0.024 8 2 no 0.179 0 0
1 62 LEU QD 19 no 100.0 95.6 9.744 10.188 0.444 12 2 no 0.003 0 0
1 63 ASN QB 34 no 100.0 99.8 2.426 2.432 0.006 9 1 no 0.097 0 0
1 63 ASN QD 62 no 100.0 87.6 0.146 0.167 0.021 5 1 no 0.171 0 0
1 64 ARG QD 47 no 100.0 99.7 2.730 2.739 0.009 7 2 no 0.190 0 0
1 64 ARG QG 81 no 5.0 55.9 0.006 0.010 0.004 2 1 no 0.172 0 0
1 65 LEU QB 13 no 100.0 100.0 0.787 0.787 0.000 15 4 no 0.000 0 0
1 65 LEU QD 1 no 100.0 99.9 13.104 13.118 0.014 35 13 no 0.163 0 0
1 66 PHE QE 83 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 68 GLN QB 14 no 65.0 67.7 0.073 0.108 0.035 14 3 no 0.208 0 0
1 68 GLN QE 17 no 100.0 99.8 1.023 1.026 0.002 14 5 no 0.131 0 0
1 68 GLN QG 7 no 95.0 86.2 0.155 0.179 0.025 19 6 no 0.208 0 0
1 69 GLY QA 44 no 100.0 100.0 0.021 0.021 0.000 7 0 no 0.154 0 0
1 74 LYS QG 18 no 15.0 93.1 0.115 0.124 0.008 13 3 no 0.217 0 0
1 75 SER QB 58 no 100.0 31.9 0.018 0.057 0.039 5 0 no 0.214 0 0
1 76 PHE QB 23 no 100.0 100.0 0.004 0.004 0.000 11 3 no 0.104 0 0
1 76 PHE QE 57 yes 100.0 100.0 5.009 5.009 0.000 6 4 no 0.000 0 0
1 77 ILE QG 40 no 85.0 100.0 0.029 0.029 0.000 8 1 no 0.000 0 0
1 78 ASN QD 79 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.067 0 0
1 79 ASP QB 33 no 100.0 99.7 1.176 1.179 0.003 9 1 no 0.084 0 0
1 80 LEU QB 9 yes 100.0 97.0 2.024 2.085 0.062 18 5 no 0.331 0 0
1 80 LEU QD 5 no 100.0 94.9 13.289 13.999 0.710 21 8 no 0.083 0 0
1 81 CYS QB 43 no 70.0 98.8 0.568 0.575 0.007 8 3 no 0.126 0 0
1 82 PHE QB 39 no 85.0 91.2 0.024 0.026 0.002 8 1 no 0.066 0 0
1 83 GLU QG 38 no 90.0 79.0 0.026 0.032 0.007 8 0 no 0.216 0 0
1 84 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 84 LEU QD 4 no 100.0 99.9 8.486 8.493 0.007 29 14 no 0.125 0 0
1 88 LEU QD 28 no 85.0 99.9 2.284 2.287 0.003 10 3 no 0.084 0 0
1 92 ILE QG 52 no 100.0 100.0 0.387 0.387 0.000 6 0 no 0.000 0 0
1 93 PRO QB 65 no 100.0 99.2 0.220 0.222 0.002 5 4 no 0.097 0 0
1 93 PRO QD 31 no 100.0 98.7 0.284 0.288 0.004 9 0 no 0.103 0 0
1 93 PRO QG 72 no 100.0 99.1 0.778 0.785 0.007 3 0 no 0.127 0 0
1 94 LEU QB 26 no 100.0 98.4 0.018 0.018 0.000 10 2 no 0.076 0 0
1 94 LEU QD 56 no 60.0 98.5 0.238 0.241 0.004 6 3 no 0.155 0 0
1 95 VAL QG 2 no 100.0 99.2 10.629 10.718 0.088 29 4 no 0.420 0 0
1 96 SER QB 51 no 100.0 98.4 0.590 0.600 0.010 6 0 no 0.148 0 0
1 97 ILE QG 37 no 10.0 96.7 0.025 0.026 0.001 8 0 no 0.096 0 0
1 98 TRP QB 78 no 10.0 68.9 0.007 0.010 0.003 2 0 no 0.163 0 0
1 99 GLY QA 82 no 35.0 99.2 0.058 0.058 0.000 1 0 no 0.088 0 0
1 101 ARG QB 66 no 35.0 91.9 0.032 0.035 0.003 4 0 no 0.199 0 0
stop_
save_
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