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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371077 |
1c6s   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1c6s
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 87
_Stereo_assign_list.Swap_count 19
_Stereo_assign_list.Swap_percentage 21.8
_Stereo_assign_list.Deassign_count 33
_Stereo_assign_list.Deassign_percentage 37.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 36.221
_Stereo_assign_list.Total_e_high_states 164.270
_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 ASP QB 75 yes 75.0 58.6 0.527 0.899 0.372 7 1 no 0.096 0 0
1 3 LEU QD 15 no 50.0 65.7 4.996 7.610 2.613 25 5 yes 2.150 15 27
1 5 ASN QB 30 no 95.0 57.6 1.264 2.194 0.930 17 8 yes 1.523 3 5
1 5 ASN QD 87 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.016 0 0
1 6 GLY QA 6 no 90.0 98.8 1.044 1.057 0.013 31 11 no 0.291 0 0
1 9 VAL QG 3 yes 100.0 95.0 7.498 7.892 0.394 38 16 yes 1.470 2 4
1 10 PHE QB 25 no 100.0 97.4 0.685 0.703 0.018 20 7 no 0.166 0 0
1 10 PHE QE 7 yes 100.0 95.9 21.228 22.128 0.900 29 10 yes 1.509 2 2
1 12 GLY QA 56 no 0.0 0.0 0.000 0.046 0.046 10 4 no 0.244 0 0
1 13 ASN QB 20 no 40.0 38.7 0.009 0.023 0.014 22 8 no 0.062 0 0
1 13 ASN QD 11 no 85.0 62.6 0.006 0.009 0.004 28 16 no 0.121 0 0
1 14 CYS QB 37 no 100.0 99.1 0.182 0.184 0.002 14 3 no 0.097 0 0
1 17 CYS QB 36 no 70.0 14.0 0.054 0.385 0.332 14 2 no 0.173 0 0
1 18 HIS QB 23 no 100.0 60.1 0.686 1.140 0.455 21 6 yes 0.890 0 13
1 19 MET QB 52 no 55.0 32.0 0.164 0.513 0.349 11 5 no 0.933 0 9
1 19 MET QG 72 no 55.0 42.1 0.120 0.284 0.164 8 4 yes 1.010 1 6
1 20 GLY QA 77 no 95.0 44.7 0.496 1.109 0.613 6 3 no 0.933 0 9
1 21 GLY QA 39 no 100.0 99.7 1.892 1.897 0.006 14 4 no 0.087 0 0
1 22 GLY QA 59 no 45.0 67.5 0.049 0.072 0.023 9 1 no 0.370 0 0
1 23 ASN QB 28 yes 95.0 95.8 0.765 0.798 0.033 18 4 no 0.614 0 1
1 23 ASN QD 86 no 100.0 100.0 0.001 0.001 0.000 2 1 no 0.106 0 0
1 24 VAL QG 44 yes 90.0 55.6 0.178 0.320 0.142 13 0 yes 1.173 1 3
1 25 VAL QG 34 yes 85.0 81.7 1.611 1.971 0.360 15 0 yes 1.595 3 4
1 26 MET QB 71 no 75.0 65.9 0.018 0.028 0.009 8 4 no 0.329 0 0
1 26 MET QG 61 no 45.0 80.8 0.156 0.193 0.037 9 6 no 0.351 0 0
1 28 ASN QB 55 yes 85.0 99.2 0.232 0.233 0.002 10 4 no 0.119 0 0
1 28 ASN QD 62 no 30.0 92.6 0.024 0.025 0.002 9 7 no 0.119 0 0
1 29 LYS QB 46 no 90.0 97.6 0.874 0.895 0.021 13 7 no 0.413 0 0
1 31 LEU QB 27 no 45.0 9.1 0.071 0.783 0.712 19 5 yes 1.339 5 18
1 31 LEU QD 1 yes 75.0 43.4 5.790 13.330 7.540 56 18 yes 1.894 21 42
1 33 LYS QE 83 no 40.0 1.1 0.005 0.477 0.472 3 0 yes 1.103 1 12
1 33 LYS QG 66 yes 80.0 66.9 0.599 0.895 0.296 8 0 yes 1.533 3 4
1 34 GLU QG 65 no 100.0 100.0 0.097 0.097 0.000 8 0 no 0.993 0 3
1 36 LEU QD 14 yes 100.0 98.6 2.862 2.903 0.040 25 3 no 0.363 0 0
1 38 GLN QB 60 no 20.0 84.4 0.609 0.722 0.113 9 2 yes 1.749 4 8
1 38 GLN QE 85 no 100.0 100.0 0.012 0.012 0.000 2 0 no 0.200 0 0
1 38 GLN QG 69 yes 75.0 32.2 0.127 0.392 0.266 8 2 no 0.952 0 5
1 39 PHE QB 68 yes 75.0 65.8 0.374 0.569 0.195 8 1 no 0.853 0 5
1 40 GLY QA 67 no 60.0 18.2 0.121 0.666 0.545 8 1 yes 1.344 2 3
1 41 MET QB 80 no 85.0 67.4 0.002 0.003 0.001 4 0 no 0.146 0 0
1 41 MET QG 79 no 60.0 34.3 0.379 1.103 0.724 5 0 yes 1.574 7 8
1 42 TYR QB 47 no 80.0 68.1 1.345 1.975 0.629 12 0 yes 1.634 5 7
1 43 SER QB 74 no 50.0 37.0 0.516 1.393 0.877 7 0 yes 1.530 16 23
1 45 ASP QB 64 no 100.0 0.0 0.000 0.084 0.084 8 0 no 0.293 0 0
1 50 GLN QB 43 no 60.0 92.1 1.671 1.814 0.143 14 10 no 0.000 0 0
1 50 GLN QE 81 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 50 GLN QG 24 no 60.0 62.5 2.449 3.916 1.467 20 5 yes 1.802 35 46
1 51 VAL QG 9 yes 100.0 100.0 2.938 2.938 0.000 28 6 no 0.000 0 0
1 52 GLN QB 19 yes 95.0 83.3 1.110 1.332 0.222 23 2 no 0.535 0 2
1 52 GLN QE 48 no 100.0 99.9 1.808 1.809 0.001 12 1 no 0.065 0 0
1 53 HIS QB 35 no 70.0 1.5 0.011 0.722 0.711 14 1 yes 0.864 0 16
1 54 GLY QA 22 no 95.0 74.2 0.287 0.387 0.100 21 5 no 0.449 0 0
1 55 LYS QB 41 no 95.0 79.0 0.706 0.894 0.188 14 5 yes 1.236 1 3
1 55 LYS QG 40 no 80.0 79.3 2.643 3.333 0.690 14 5 yes 1.807 5 8
1 56 ASN QB 54 yes 100.0 100.0 0.121 0.121 0.000 10 4 no 0.000 0 0
1 56 ASN QD 58 no 95.0 99.9 0.009 0.009 0.000 10 7 no 0.002 0 0
1 58 MET QB 26 no 100.0 99.0 1.668 1.686 0.018 20 10 no 0.211 0 0
1 58 MET QG 13 no 100.0 98.9 0.529 0.535 0.006 26 11 no 0.109 0 0
1 59 PRO QB 49 no 100.0 99.8 3.047 3.053 0.006 12 2 no 0.136 0 0
1 59 PRO QD 33 no 100.0 61.2 0.004 0.007 0.003 16 10 no 0.084 0 0
1 59 PRO QG 53 yes 80.0 99.2 0.834 0.841 0.007 10 3 no 0.134 0 0
1 61 PHE QB 21 no 95.0 100.0 0.929 0.929 0.000 21 3 no 0.062 0 0
1 63 GLY QA 82 no 70.0 65.6 0.289 0.440 0.151 3 0 no 0.797 0 6
1 64 ARG QB 42 no 70.0 73.8 0.533 0.722 0.189 14 7 yes 1.169 6 13
1 64 ARG QD 29 no 45.0 16.9 0.273 1.618 1.345 17 4 yes 1.625 12 21
1 65 LEU QD 18 no 30.0 56.1 0.087 0.156 0.068 24 9 no 0.728 0 1
1 67 ASP QB 73 no 95.0 83.9 0.014 0.016 0.003 7 0 no 0.347 0 0
1 68 GLU QB 76 no 55.0 25.4 0.520 2.048 1.528 6 1 yes 1.819 14 16
1 69 GLN QB 70 no 60.0 48.9 0.318 0.650 0.332 8 3 no 0.289 0 0
1 69 GLN QE 31 no 100.0 65.3 1.262 1.932 0.670 17 9 yes 1.180 3 12
1 71 GLN QB 45 no 100.0 97.9 4.236 4.328 0.092 13 4 no 0.268 0 0
1 71 GLN QE 57 no 100.0 88.1 3.351 3.802 0.451 10 6 yes 1.352 5 5
1 71 GLN QG 51 no 55.0 70.3 0.527 0.749 0.222 11 5 yes 1.285 9 10
1 72 ASP QB 38 yes 75.0 58.3 1.308 2.243 0.935 14 4 yes 1.642 7 7
1 73 VAL QG 8 no 80.0 96.0 9.485 9.881 0.396 29 12 yes 1.252 1 10
1 76 TYR QB 17 no 100.0 64.6 0.686 1.062 0.376 25 10 no 0.469 0 0
1 76 TYR QD 4 no 90.0 43.5 1.658 3.809 2.151 37 15 yes 1.871 15 22
1 76 TYR QE 12 no 90.0 94.1 16.479 17.517 1.038 26 11 yes 1.877 6 11
1 77 VAL QG 16 no 60.0 43.4 1.084 2.495 1.411 25 8 yes 1.417 12 12
1 78 LEU QD 5 no 100.0 99.4 0.570 0.574 0.003 32 0 no 0.102 0 0
1 79 ASP QB 63 yes 100.0 96.2 0.769 0.799 0.030 8 0 no 0.181 0 0
1 80 GLN QB 2 no 100.0 99.2 2.870 2.894 0.024 39 10 no 0.184 0 0
1 80 GLN QE 32 no 90.0 79.3 1.574 1.984 0.410 16 10 no 0.135 0 0
1 80 GLN QG 10 no 85.0 82.7 0.380 0.459 0.079 28 10 no 0.773 0 2
1 84 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 85 TRP QB 50 no 100.0 78.0 1.137 1.458 0.321 11 1 yes 1.166 1 2
1 87 GLY QA 84 yes 90.0 70.5 0.208 0.294 0.087 3 1 no 0.542 0 1
stop_
save_
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