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 |
|
|
596614 |
2mw4   |
25298 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mw4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 90
_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 0.843
_Stereo_assign_list.Total_e_high_states 253.356
_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 GLY QA 27 no 100.0 99.9 3.399 3.401 0.002 13 5 no 0.080 0 0
1 4 ASP QB 16 no 100.0 99.3 3.670 3.694 0.024 17 3 no 0.163 0 0
1 5 VAL QG 6 no 100.0 100.0 26.077 26.087 0.009 26 4 no 0.106 0 0
1 6 VAL QG 4 no 100.0 99.9 35.120 35.153 0.033 29 4 no 0.145 0 0
1 7 TYR QB 18 no 100.0 99.8 1.477 1.480 0.003 15 2 no 0.094 0 0
1 9 LEU QB 10 no 100.0 100.0 2.592 2.593 0.001 23 7 no 0.044 0 0
1 9 LEU QD 2 no 100.0 99.4 14.835 14.917 0.082 40 14 no 0.255 0 0
1 10 ASN QB 14 no 100.0 99.8 2.043 2.047 0.004 20 4 no 0.104 0 0
1 11 ILE QG 17 no 100.0 100.0 1.880 1.880 0.000 17 4 no 0.000 0 0
1 12 ARG QB 39 no 75.0 99.8 0.029 0.029 0.000 9 1 no 0.027 0 0
1 12 ARG QD 61 no 100.0 99.4 0.896 0.902 0.006 5 0 no 0.147 0 0
1 13 GLY QA 50 no 100.0 100.0 1.040 1.040 0.000 7 1 no 0.000 0 0
1 14 LYS QB 52 no 100.0 100.0 0.743 0.743 0.000 7 3 no 0.000 0 0
1 14 LYS QD 47 no 100.0 96.6 0.480 0.497 0.017 8 2 no 0.181 0 0
1 14 LYS QG 22 no 100.0 99.6 0.178 0.179 0.001 14 4 no 0.068 0 0
1 15 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 ARG QD 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 15 ARG QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0
1 16 LYS QB 40 no 85.0 100.0 0.018 0.018 0.000 9 2 no 0.000 0 0
1 16 LYS QD 59 no 100.0 99.6 0.027 0.027 0.000 6 2 no 0.192 0 0
1 16 LYS QE 49 no 100.0 0.0 0.000 0.006 0.006 8 6 no 0.125 0 0
1 16 LYS QG 24 no 100.0 99.7 0.591 0.592 0.001 14 6 no 0.068 0 0
1 17 PHE QB 28 no 100.0 99.0 0.506 0.511 0.005 12 0 no 0.087 0 0
1 18 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLU QG 19 no 100.0 99.0 0.280 0.283 0.003 15 4 no 0.085 0 0
1 19 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 19 LYS QD 36 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.019 0 0
1 19 LYS QE 31 no 100.0 99.7 3.027 3.036 0.009 11 4 no 0.107 0 0
1 19 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 20 VAL QG 7 no 100.0 99.9 18.310 18.335 0.025 24 7 no 0.168 0 0
1 21 LYS QB 8 no 100.0 99.9 3.046 3.050 0.003 23 1 no 0.104 0 0
1 21 LYS QD 13 no 100.0 99.5 3.439 3.457 0.019 20 2 no 0.167 0 0
1 21 LYS QG 30 no 100.0 100.0 3.504 3.505 0.000 12 2 no 0.025 0 0
1 22 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 GLU QG 35 no 100.0 99.7 0.523 0.525 0.002 10 4 no 0.097 0 0
1 23 TYR QB 33 no 100.0 100.0 0.031 0.031 0.000 10 0 no 0.000 0 0
1 24 LYS QB 51 no 100.0 100.0 1.134 1.134 0.000 7 2 no 0.000 0 0
1 24 LYS QD 74 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.059 0 0
1 24 LYS QE 63 no 100.0 100.0 0.005 0.005 0.000 5 2 no 0.099 0 0
1 25 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 GLU QG 46 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.084 0 0
1 27 LEU QB 42 no 100.0 100.0 0.092 0.092 0.000 9 4 no 0.000 0 0
1 27 LEU QD 11 no 100.0 100.0 8.750 8.750 0.000 22 6 no 0.015 0 0
1 28 ASP QB 32 no 100.0 100.0 1.659 1.659 0.000 10 0 no 0.000 0 0
1 29 LEU QB 15 no 100.0 99.7 0.205 0.206 0.001 19 9 no 0.054 0 0
1 29 LEU QD 5 no 100.0 99.4 13.069 13.153 0.083 29 9 no 0.268 0 0
1 30 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 32 TYR QB 26 no 100.0 100.0 0.599 0.599 0.000 13 5 no 0.034 0 0
1 33 VAL QG 12 no 100.0 99.8 9.992 10.008 0.016 21 6 no 0.133 0 0
1 34 GLN QB 21 no 100.0 99.7 1.327 1.331 0.004 14 4 no 0.152 0 0
1 35 PRO QB 38 no 100.0 99.9 1.245 1.247 0.002 9 1 no 0.103 0 0
1 35 PRO QG 55 no 100.0 100.0 0.724 0.724 0.000 6 0 no 0.000 0 0
1 36 ASP QB 9 no 100.0 99.7 1.754 1.760 0.006 23 5 no 0.103 0 0
1 37 VAL QG 3 no 100.0 99.9 21.742 21.762 0.020 31 7 no 0.212 0 0
1 38 LYS QG 20 no 100.0 100.0 1.530 1.530 0.000 14 2 no 0.001 0 0
1 39 LYS QG 29 no 100.0 100.0 0.372 0.373 0.000 12 1 no 0.022 0 0
1 41 CYS QB 44 no 100.0 0.0 0.000 0.009 0.009 8 2 no 0.138 0 0
1 43 GLN QB 62 no 100.0 100.0 0.831 0.831 0.000 5 1 no 0.027 0 0
1 43 GLN QG 34 no 100.0 100.0 1.196 1.196 0.000 10 1 no 0.050 0 0
1 44 ARG QD 72 no 100.0 97.8 0.886 0.906 0.020 4 0 no 0.235 0 0
1 44 ARG QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 45 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 ILE QG 25 no 100.0 96.2 0.339 0.352 0.013 13 0 no 0.152 0 0
2 9 LEU QD 78 no 100.0 100.0 7.223 7.224 0.000 4 2 no 0.026 0 0
2 10 ASN QB 65 no 100.0 100.0 1.277 1.277 0.000 5 3 no 0.039 0 0
2 11 ILE QG 90 no 100.0 100.0 2.240 2.240 0.000 1 0 no 0.000 0 0
2 12 ARG QB 69 no 100.0 99.9 0.425 0.425 0.001 4 0 no 0.087 0 0
2 12 ARG QD 83 no 100.0 100.0 0.255 0.255 0.000 3 2 no 0.035 0 0
2 13 GLY QA 53 no 100.0 100.0 2.593 2.593 0.001 7 4 no 0.044 0 0
2 14 LYS QB 68 no 100.0 99.9 0.382 0.382 0.000 4 0 no 0.049 0 0
2 14 LYS QD 81 no 100.0 99.8 1.098 1.100 0.002 3 0 no 0.083 0 0
2 14 LYS QG 80 no 100.0 100.0 0.046 0.046 0.000 3 0 no 0.000 0 0
2 16 LYS QD 87 no 100.0 99.9 1.576 1.578 0.002 2 1 no 0.080 0 0
2 16 LYS QE 85 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.080 0 0
2 17 PHE QB 57 no 100.0 100.0 0.676 0.676 0.000 6 2 no 0.000 0 0
2 20 VAL QG 89 no 100.0 100.0 6.082 6.082 0.000 1 0 no 0.017 0 0
2 21 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 21 LYS QD 88 no 15.0 100.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 23 TYR QB 82 no 40.0 100.0 0.006 0.006 0.000 3 2 no 0.000 0 0
2 24 LYS QB 84 no 100.0 100.0 0.111 0.111 0.000 3 3 no 0.000 0 0
2 24 LYS QE 23 no 100.0 99.9 1.482 1.484 0.002 14 6 no 0.066 0 0
2 27 LEU QB 54 no 100.0 99.5 0.584 0.586 0.003 7 6 no 0.125 0 0
2 27 LEU QD 1 no 100.0 99.5 15.298 15.369 0.072 44 23 no 0.275 0 0
3 27 LEU QD 41 no 100.0 100.0 13.140 13.141 0.001 9 3 no 0.091 0 0
3 33 VAL QG 64 no 100.0 92.9 1.247 1.342 0.096 5 3 no 0.341 0 0
3 37 VAL QG 67 no 100.0 89.0 1.490 1.674 0.184 4 0 no 0.407 0 0
3 41 CYS QB 43 no 0.0 0.0 0.000 0.005 0.005 8 2 no 0.100 0 0
3 44 ARG QD 60 no 85.0 39.6 0.014 0.036 0.022 5 0 no 0.220 0 0
3 44 ARG QG 66 no 100.0 0.0 0.000 0.020 0.020 4 0 no 0.240 0 0
4 47 ILE QG 37 no 100.0 97.9 0.058 0.059 0.001 10 5 no 0.076 0 0
stop_
save_
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