NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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481461 |
1cqg   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1cqg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 98
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 4.1
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 2.0
_Stereo_assign_list.Model_count 35
_Stereo_assign_list.Total_e_low_states 5.149
_Stereo_assign_list.Total_e_high_states 267.610
_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 VAL QG 18 no 100.0 100.0 9.926 9.927 0.001 24 6 no 0.101 0 0
1 3 LYS QB 29 no 100.0 99.9 3.290 3.292 0.003 17 3 no 0.127 0 0
1 3 LYS QD 98 no 2.9 21.4 0.000 0.001 0.001 1 1 no 0.127 0 0
1 3 LYS QG 92 no 77.1 84.1 0.040 0.048 0.008 1 0 no 0.231 0 0
1 6 GLU QB 48 no 100.0 99.7 4.103 4.116 0.013 11 2 no 0.147 0 0
1 7 SER QB 47 no 100.0 99.2 4.043 4.074 0.031 11 2 no 0.265 0 0
1 8 LYS QB 39 no 100.0 98.7 2.501 2.533 0.032 14 6 no 0.268 0 0
1 8 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 11 PHE QB 20 no 100.0 95.7 0.645 0.674 0.029 23 7 no 0.213 0 0
1 13 GLU QB 52 no 100.0 83.7 0.246 0.294 0.048 10 0 no 0.271 0 0
1 13 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 15 LEU QB 19 no 100.0 99.9 7.990 7.996 0.005 24 8 no 0.166 0 0
1 15 LEU QD 6 no 100.0 100.0 3.609 3.609 0.000 36 16 no 0.000 0 0
1 19 GLY QA 66 no 100.0 100.0 0.994 0.994 0.000 6 0 no 0.010 0 0
1 21 LYS QB 64 no 100.0 100.0 1.465 1.465 0.000 8 0 no 0.081 0 0
1 22 LEU QB 22 no 100.0 98.6 4.282 4.345 0.063 22 8 no 0.261 0 0
1 22 LEU QD 1 no 100.0 99.7 11.684 11.716 0.031 47 20 no 0.244 0 0
1 23 VAL QG 2 no 100.0 100.0 15.079 15.080 0.001 38 12 no 0.091 0 0
1 24 VAL QG 8 no 100.0 100.0 0.135 0.135 0.000 34 7 no 0.000 0 0
1 25 VAL QG 10 no 100.0 100.0 3.902 3.902 0.000 32 13 no 0.000 0 0
1 26 ASP QB 46 no 100.0 99.9 2.648 2.650 0.002 11 2 no 0.132 0 0
1 27 PHE QB 31 no 100.0 99.2 3.602 3.630 0.028 17 5 no 0.246 0 0
1 28 SER QB 42 no 100.0 97.0 0.924 0.952 0.028 12 0 no 0.207 0 0
1 31 TRP QB 45 no 100.0 100.0 1.823 1.824 0.000 11 1 no 0.039 0 0
1 32 CYS QB 40 no 100.0 83.3 0.340 0.408 0.068 13 1 no 0.337 0 0
1 33 GLY QA 70 no 100.0 100.0 0.085 0.085 0.000 5 0 no 0.000 0 0
1 34 PRO QB 53 no 100.0 99.8 0.840 0.842 0.002 10 1 no 0.100 0 0
1 34 PRO QD 90 no 100.0 100.0 0.678 0.678 0.000 1 0 no 0.000 0 0
1 40 PRO QB 51 no 100.0 86.6 8.168 9.429 1.261 11 4 no 0.234 0 0
1 40 PRO QG 75 no 100.0 100.0 0.011 0.011 0.000 3 2 no 0.109 0 0
1 41 PHE QB 34 no 100.0 95.0 1.428 1.503 0.075 15 2 no 0.330 0 0
1 41 PHE QD 97 yes 100.0 100.0 1.227 1.227 0.000 1 1 no 0.000 0 0
1 42 PHE QB 37 no 100.0 99.1 3.018 3.044 0.026 14 2 no 0.269 0 0
1 42 PHE QD 96 no 100.0 100.0 7.849 7.850 0.001 1 1 no 0.101 0 0
1 45 LEU QB 23 no 100.0 94.9 1.221 1.286 0.065 20 5 no 0.323 0 0
1 45 LEU QD 17 no 100.0 100.0 3.723 3.723 0.000 24 5 no 0.021 0 0
1 47 GLU QB 68 no 100.0 100.0 3.135 3.135 0.000 6 1 no 0.001 0 0
1 48 LYS QB 25 no 100.0 100.0 3.019 3.020 0.001 18 1 no 0.102 0 0
1 48 LYS QD 89 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 49 TYR QD 80 yes 100.0 100.0 7.042 7.042 0.000 2 0 no 0.000 0 0
1 50 SER QB 63 no 100.0 96.5 1.570 1.628 0.057 8 0 no 0.300 0 0
1 51 ASN QB 69 no 100.0 99.9 1.386 1.387 0.001 6 2 no 0.031 0 0
1 52 VAL QG 5 no 100.0 100.0 3.974 3.974 0.001 36 11 no 0.077 0 0
1 54 PHE QB 41 no 100.0 100.0 0.054 0.054 0.000 13 3 no 0.000 0 0
1 54 PHE QD 71 no 100.0 100.0 14.807 14.808 0.000 5 1 no 0.052 0 0
1 54 PHE QE 79 no 100.0 98.2 0.092 0.093 0.002 2 0 no 0.086 0 0
1 55 LEU QB 14 no 100.0 99.3 4.198 4.226 0.028 26 10 no 0.221 0 0
1 55 LEU QD 3 no 100.0 99.7 4.301 4.314 0.013 38 13 no 0.217 0 0
1 56 GLU QG 82 no 45.7 100.0 0.008 0.008 0.000 2 1 no 0.000 0 0
1 57 VAL QG 13 no 100.0 100.0 2.373 2.373 0.000 30 5 no 0.000 0 0
1 58 ASP QB 49 no 100.0 99.3 3.684 3.709 0.026 11 3 no 0.263 0 0
1 59 VAL QG 16 no 100.0 100.0 0.164 0.164 0.000 24 4 no 0.000 0 0
1 60 ASP QB 67 no 100.0 91.4 0.920 1.007 0.087 6 1 no 0.287 0 0
1 61 ASP QB 50 no 100.0 99.6 4.292 4.307 0.015 11 4 no 0.147 0 0
1 63 GLN QG 88 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 64 ASP QB 35 no 100.0 99.2 7.386 7.447 0.060 15 3 no 0.217 0 0
1 65 VAL QG 9 no 100.0 100.0 8.957 8.957 0.000 33 9 no 0.002 0 0
1 70 GLU QB 87 no 100.0 100.0 0.572 0.572 0.000 1 0 no 0.000 0 0
1 71 VAL QG 12 no 100.0 99.7 5.348 5.362 0.014 31 4 no 0.156 0 0
1 72 LYS QB 58 no 88.6 65.9 0.006 0.010 0.003 9 0 no 0.112 0 0
1 75 PRO QB 57 no 100.0 84.7 0.094 0.111 0.017 9 0 no 0.269 0 0
1 75 PRO QD 74 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 77 PHE QB 54 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 77 PHE QD 86 no 91.4 90.9 6.413 7.055 0.642 1 0 yes 2.840 3 3
1 78 GLN QB 33 no 100.0 100.0 0.808 0.808 0.000 15 0 no 0.000 0 0
1 79 PHE QB 21 no 100.0 99.2 2.995 3.019 0.024 23 10 no 0.218 0 0
1 79 PHE QD 95 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 79 PHE QE 81 yes 100.0 99.8 3.982 3.991 0.009 2 1 no 0.143 0 0
1 80 PHE QB 15 no 100.0 97.5 0.136 0.139 0.003 25 9 no 0.128 0 0
1 80 PHE QD 73 yes 85.7 83.8 10.198 12.162 1.964 3 0 yes 3.318 10 15
1 82 LYS QB 56 no 34.3 99.9 0.269 0.269 0.000 9 0 no 0.082 0 0
1 82 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 83 GLY QA 43 no 88.6 99.7 0.051 0.051 0.000 12 8 no 0.033 0 0
1 84 GLN QB 59 no 100.0 100.0 1.383 1.383 0.000 9 2 no 0.044 0 0
1 85 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0
1 86 VAL QG 4 no 100.0 100.0 10.277 10.281 0.004 36 9 no 0.096 0 0
1 87 GLY QA 60 no 100.0 97.6 0.272 0.278 0.007 9 3 no 0.271 0 0
1 88 GLU QB 55 no 100.0 93.5 0.520 0.556 0.036 9 0 no 0.273 0 0
1 89 PHE QB 62 no 100.0 100.0 0.779 0.779 0.000 8 0 no 0.032 0 0
1 90 SER QB 36 no 100.0 98.5 3.108 3.156 0.048 14 1 no 0.239 0 0
1 91 GLY QA 65 no 100.0 96.1 1.012 1.053 0.041 8 1 no 0.239 0 0
1 93 ASN QB 38 no 100.0 100.0 3.283 3.283 0.000 14 4 no 0.040 0 0
1 94 LYS QB 32 no 100.0 97.5 0.013 0.013 0.000 16 2 no 0.107 0 0
1 94 LYS QD 94 no 100.0 100.0 0.002 0.002 0.000 1 1 no 0.174 0 0
1 95 GLU QB 61 no 100.0 99.3 1.589 1.600 0.011 8 0 no 0.127 0 0
1 96 LYS QB 24 no 68.6 32.9 0.058 0.176 0.118 19 5 no 0.386 0 0
1 97 LEU QB 30 no 65.7 0.6 0.000 0.017 0.017 17 4 no 0.147 0 0
1 97 LEU QD 7 no 100.0 99.9 7.874 7.881 0.007 35 13 no 0.176 0 0
1 98 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 103 GLU QB 26 no 100.0 86.9 0.421 0.484 0.063 18 2 no 0.309 0 0
1 104 LEU QB 27 no 100.0 99.9 2.205 2.208 0.003 18 10 no 0.119 0 0
1 104 LEU QD 11 no 100.0 100.0 6.734 6.734 0.000 32 16 no 0.000 0 0
1 105 VAL QG 28 no 100.0 100.0 8.760 8.763 0.003 17 3 no 0.198 0 0
2 1 PRO QB 84 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 4 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 LEU QD 77 no 100.0 100.0 0.393 0.393 0.000 2 0 no 0.000 0 0
2 7 CYS QB 72 no 74.3 100.0 0.028 0.028 0.000 4 1 no 0.000 0 0
2 9 TRP QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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