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 |
|
|
588615 |
2mxw   |
25434 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mxw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 81
_Stereo_assign_list.Swap_count 26
_Stereo_assign_list.Swap_percentage 32.1
_Stereo_assign_list.Deassign_count 13
_Stereo_assign_list.Deassign_percentage 16.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 23.997
_Stereo_assign_list.Total_e_high_states 212.976
_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 6 SER QB 81 no 80.0 90.7 0.423 0.466 0.043 1 0 no 0.920 0 1
1 7 TYR QB 66 no 75.0 76.4 0.030 0.039 0.009 4 0 no 0.290 0 0
1 9 GLN QB 59 no 55.0 24.2 0.039 0.163 0.123 5 1 no 0.817 0 4
1 9 GLN QE 69 no 85.0 98.7 0.586 0.594 0.008 3 1 no 0.303 0 0
1 10 TYR QB 9 no 100.0 99.8 1.031 1.033 0.002 16 3 no 0.082 0 0
1 11 PRO QD 33 no 100.0 99.7 0.475 0.476 0.001 10 3 no 0.079 0 0
1 12 VAL QG 18 no 100.0 98.8 6.621 6.703 0.082 13 2 yes 1.170 1 1
1 13 PRO QB 65 no 100.0 99.9 2.092 2.095 0.003 4 0 no 0.088 0 0
1 13 PRO QD 58 no 100.0 99.9 2.361 2.362 0.002 5 1 no 0.072 0 0
1 14 ASP QB 30 no 90.0 86.5 1.389 1.606 0.217 10 1 no 0.997 0 7
1 15 VAL QG 6 no 90.0 94.3 4.068 4.315 0.247 18 1 no 0.924 0 4
1 16 SER QB 57 yes 75.0 61.5 0.108 0.176 0.068 5 1 no 0.478 0 0
1 18 TYR QB 42 yes 100.0 99.4 1.391 1.400 0.008 8 0 no 0.082 0 0
1 19 GLN QB 37 no 100.0 99.3 0.865 0.871 0.006 9 1 no 0.089 0 0
1 19 GLN QE 60 no 80.0 24.6 0.736 2.992 2.256 5 4 no 0.070 0 0
1 20 TYR QB 36 no 95.0 97.7 0.305 0.312 0.007 9 0 no 0.085 0 0
1 21 ASP QB 17 no 95.0 77.8 0.060 0.077 0.017 13 0 no 0.283 0 0
1 24 SER QB 45 yes 85.0 86.2 0.285 0.331 0.046 7 0 no 0.616 0 1
1 25 GLY QA 64 yes 100.0 99.8 0.626 0.628 0.002 4 0 no 0.082 0 0
1 26 TYR QB 41 no 100.0 99.7 2.373 2.381 0.008 8 0 no 0.098 0 0
1 27 TYR QB 20 no 100.0 99.9 3.094 3.098 0.003 13 3 no 0.087 0 0
1 29 ASP QB 11 no 60.0 42.6 0.729 1.710 0.981 15 3 yes 1.263 15 35
1 30 PRO QB 46 yes 100.0 99.8 4.748 4.758 0.010 7 1 no 0.086 0 0
1 30 PRO QD 7 yes 100.0 98.7 2.183 2.211 0.028 17 2 no 0.253 0 0
1 30 PRO QG 74 yes 100.0 100.0 2.255 2.256 0.001 2 2 no 0.070 0 0
1 31 GLN QE 80 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 33 GLY QA 43 no 100.0 99.8 3.703 3.711 0.008 8 1 no 0.089 0 0
1 34 LEU QB 12 no 100.0 99.6 0.756 0.759 0.003 15 6 no 0.076 0 0
1 34 LEU QD 1 no 80.0 76.0 24.794 32.629 7.835 38 14 yes 2.755 50 68
1 35 TYR QB 19 yes 100.0 99.6 1.492 1.498 0.005 13 3 no 0.086 0 0
1 36 TYR QB 15 yes 100.0 99.9 3.196 3.198 0.002 14 3 no 0.082 0 0
1 37 ASP QB 22 no 100.0 99.9 6.530 6.538 0.008 12 1 no 0.087 0 0
1 38 PRO QB 51 yes 100.0 99.9 2.408 2.409 0.001 6 0 no 0.076 0 0
1 38 PRO QD 10 yes 100.0 81.4 4.855 5.965 1.110 15 2 no 0.085 0 0
1 39 ASN QB 38 yes 95.0 48.2 0.141 0.292 0.151 9 3 no 0.423 0 0
1 39 ASN QD 44 yes 100.0 99.8 1.165 1.167 0.002 8 4 no 0.081 0 0
1 40 SER QB 40 no 75.0 84.7 0.936 1.106 0.169 8 0 yes 1.152 1 5
1 41 GLN QB 79 no 100.0 99.7 1.844 1.849 0.005 1 0 no 0.095 0 0
1 41 GLN QE 68 no 100.0 99.8 1.070 1.073 0.002 3 0 no 0.094 0 0
1 41 GLN QG 50 no 100.0 99.3 0.858 0.865 0.006 6 0 no 0.089 0 0
1 42 TYR QB 32 yes 100.0 99.8 1.627 1.630 0.003 10 3 no 0.089 0 0
1 43 TYR QB 35 no 100.0 96.4 1.963 2.036 0.073 10 6 no 0.079 0 0
1 44 TYR QB 27 no 100.0 99.8 4.895 4.904 0.009 11 3 no 0.101 0 0
1 45 ASN QB 4 no 100.0 79.8 5.029 6.306 1.277 20 7 no 0.082 0 0
1 45 ASN QD 16 no 100.0 68.9 6.313 9.161 2.848 14 8 no 0.099 0 0
1 47 GLN QB 52 no 85.0 98.7 0.111 0.113 0.001 6 2 no 0.072 0 0
1 47 GLN QE 73 no 85.0 44.5 0.208 0.469 0.260 2 2 no 0.017 0 0
1 48 SER QB 25 no 35.0 19.5 0.056 0.287 0.231 12 4 no 0.733 0 2
1 49 GLN QB 63 no 85.0 98.4 1.070 1.087 0.017 4 0 no 0.564 0 1
1 49 GLN QG 56 no 100.0 99.6 0.929 0.932 0.004 5 0 no 0.095 0 0
1 50 GLN QB 13 yes 95.0 86.3 0.832 0.963 0.131 15 8 yes 1.225 1 2
1 50 GLN QE 24 yes 100.0 93.7 2.279 2.433 0.154 12 4 yes 1.603 1 1
1 51 TYR QB 23 yes 100.0 74.8 2.823 3.773 0.949 12 3 no 0.098 0 0
1 52 LEU QB 8 no 100.0 99.6 1.474 1.480 0.007 17 6 no 0.094 0 0
1 52 LEU QD 2 yes 95.0 93.4 23.541 25.201 1.659 31 12 yes 1.147 2 5
1 53 TYR QB 31 no 100.0 96.5 0.072 0.074 0.003 10 2 no 0.083 0 0
1 54 TRP QB 21 yes 100.0 99.7 1.832 1.838 0.006 12 0 no 0.098 0 0
1 55 ASP QB 5 no 95.0 95.8 3.518 3.673 0.155 19 5 no 0.922 0 5
1 56 GLY QA 29 no 25.0 45.8 0.016 0.036 0.019 10 0 no 0.229 0 0
1 57 GLU QG 55 no 35.0 49.0 0.001 0.003 0.001 5 0 no 0.077 0 0
1 58 ARG QB 14 no 100.0 98.7 3.352 3.395 0.043 14 2 no 0.922 0 1
1 58 ARG QG 49 yes 100.0 99.8 2.293 2.298 0.005 6 0 no 0.085 0 0
1 59 ARG QB 39 yes 100.0 99.7 1.042 1.045 0.003 8 0 no 0.081 0 0
1 59 ARG QH2 78 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.053 0 0
1 62 VAL QG 3 no 100.0 99.9 21.165 21.180 0.015 26 11 no 0.239 0 0
1 63 PRO QB 28 yes 100.0 90.3 4.424 4.900 0.477 11 5 yes 1.877 3 4
1 63 PRO QD 26 no 100.0 91.3 0.440 0.482 0.042 12 6 no 0.085 0 0
1 63 PRO QG 47 no 100.0 96.2 0.229 0.238 0.009 7 4 no 0.064 0 0
1 65 LEU QB 53 yes 75.0 76.4 0.177 0.231 0.055 6 3 no 0.532 0 2
1 65 LEU QD 34 no 60.0 41.7 0.925 2.220 1.295 10 4 yes 1.918 14 22
1 66 GLU QB 72 no 50.0 27.9 0.111 0.399 0.288 2 1 yes 1.182 1 9
1 67 GLN QB 62 no 35.0 81.2 0.302 0.372 0.070 4 0 yes 1.121 1 1
1 68 SER QB 77 no 70.0 90.5 0.071 0.079 0.008 1 0 no 0.253 0 0
1 72 HIS QB 67 no 75.0 12.3 0.003 0.027 0.023 3 0 no 0.391 0 0
1 74 GLU QB 48 yes 90.0 92.5 1.270 1.373 0.103 6 0 yes 1.214 1 2
1 78 PRO QD 61 yes 100.0 96.7 0.116 0.120 0.004 4 0 no 0.107 0 0
1 80 LYS QB 76 no 45.0 74.0 0.058 0.078 0.020 1 0 no 0.569 0 1
1 81 GLU QB 71 no 85.0 29.4 0.004 0.014 0.010 2 0 no 0.389 0 0
1 83 LYS QG 70 no 85.0 85.6 0.029 0.033 0.005 2 0 no 0.549 0 2
1 84 GLU QB 54 yes 95.0 90.8 1.752 1.929 0.177 5 0 yes 1.532 2 2
1 89 HIS QB 75 no 50.0 12.1 0.007 0.057 0.050 1 0 no 0.398 0 0
stop_
save_
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