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 |
|
|
595849 |
2myw   |
25460 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2myw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 104
_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 0.226
_Stereo_assign_list.Total_e_high_states 37.555
_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 19 SER QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLY QA 103 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 ARG QB 37 no 100.0 98.8 0.064 0.065 0.001 10 4 no 0.072 0 0
1 21 ARG QD 75 no 90.0 97.5 0.129 0.132 0.003 5 4 no 0.120 0 0
1 21 ARG QG 74 no 95.0 98.8 0.041 0.041 0.001 5 4 no 0.078 0 0
1 22 GLU QB 51 no 100.0 0.0 0.000 0.003 0.003 8 2 no 0.169 0 0
1 22 GLU QG 94 no 20.0 22.4 0.001 0.004 0.003 3 2 no 0.128 0 0
1 24 LEU QB 86 no 90.0 95.6 0.033 0.034 0.002 4 2 no 0.136 0 0
1 24 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 25 TYR QB 46 no 25.0 70.5 0.003 0.004 0.001 8 0 no 0.122 0 0
1 26 PHE QB 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.032 0 0
1 27 GLN QB 62 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.229 0 0
1 27 GLN QG 102 no 15.0 1.9 0.000 0.002 0.002 1 0 no 0.110 0 0
1 28 GLY QA 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 HIS QB 82 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.178 0 0
1 30 MET QB 67 no 75.0 99.8 1.410 1.413 0.002 5 1 no 0.128 0 0
1 30 MET QG 92 no 100.0 0.0 0.000 0.001 0.001 3 1 no 0.082 0 0
1 33 PRO QB 72 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 33 PRO QD 91 no 10.0 99.2 0.018 0.018 0.000 3 1 no 0.040 0 0
1 33 PRO QG 73 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 35 ARG QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 ARG QG 96 no 10.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 36 PHE QB 15 no 100.0 99.6 0.269 0.270 0.001 15 2 no 0.076 0 0
1 37 CYS QB 22 no 100.0 97.9 0.249 0.255 0.005 13 0 no 0.098 0 0
1 38 VAL QG 2 no 100.0 100.0 3.236 3.236 0.000 30 7 no 0.024 0 0
1 39 TYR QB 39 no 100.0 99.9 3.342 3.345 0.003 10 5 no 0.070 0 0
1 40 TYR QB 13 no 100.0 99.3 0.530 0.534 0.004 15 0 no 0.112 0 0
1 41 ASP QB 20 no 85.0 86.2 0.005 0.006 0.001 14 6 no 0.065 0 0
1 42 GLY QA 80 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.140 0 0
1 43 HIS QB 44 no 85.0 99.2 0.019 0.019 0.000 8 0 no 0.041 0 0
1 44 LEU QB 60 no 10.0 100.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 44 LEU QD 17 no 65.0 99.9 1.277 1.279 0.002 15 8 no 0.088 0 0
1 45 PRO QB 32 no 100.0 0.0 0.000 0.000 0.000 11 7 no 0.006 0 0
1 45 PRO QD 11 no 20.0 4.8 0.000 0.001 0.001 18 12 no 0.068 0 0
1 45 PRO QG 28 no 100.0 8.6 0.000 0.002 0.001 12 7 no 0.091 0 0
1 48 ARG QB 42 no 100.0 0.0 0.000 0.003 0.003 9 1 no 0.073 0 0
1 48 ARG QD 93 no 40.0 100.0 0.046 0.046 0.000 3 2 no 0.000 0 0
1 48 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 49 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 50 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 50 LEU QD 4 no 30.0 98.1 0.002 0.002 0.000 26 8 no 0.019 0 0
1 51 LEU QB 16 no 100.0 99.9 0.042 0.042 0.000 15 7 no 0.019 0 0
1 51 LEU QD 10 no 15.0 100.0 0.000 0.000 0.000 18 7 no 0.000 0 0
1 52 MET QB 49 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 52 MET QG 58 no 100.0 98.4 0.954 0.969 0.015 7 2 no 0.180 0 0
1 53 TYR QB 26 no 100.0 99.5 0.331 0.333 0.002 12 1 no 0.089 0 0
1 54 VAL QG 9 no 100.0 100.0 2.988 2.988 0.000 18 0 no 0.000 0 0
1 55 ARG QB 66 no 90.0 100.0 1.063 1.063 0.000 5 1 no 0.000 0 0
1 55 ARG QD 88 no 55.0 99.4 0.638 0.642 0.004 3 0 no 0.147 0 0
1 55 ARG QG 83 no 75.0 99.6 0.101 0.101 0.000 4 1 no 0.049 0 0
1 56 ILE QG 56 no 100.0 99.2 0.286 0.288 0.002 7 0 no 0.081 0 0
1 57 GLY QA 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 ILE QG 14 no 100.0 99.7 0.240 0.241 0.001 15 2 no 0.038 0 0
1 65 ARG QB 30 no 95.0 97.2 0.000 0.000 0.000 11 4 no 0.015 0 0
1 65 ARG QD 71 no 75.0 96.1 0.119 0.124 0.005 5 3 no 0.133 0 0
1 65 ARG QG 38 no 100.0 97.3 0.044 0.045 0.001 10 5 no 0.079 0 0
1 66 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 HIS QB 21 no 100.0 99.9 0.342 0.342 0.000 13 0 no 0.036 0 0
1 68 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.047 0 0
1 68 GLU QG 63 no 95.0 99.5 0.247 0.248 0.001 6 2 no 0.094 0 0
1 69 PHE QB 8 no 55.0 88.4 0.036 0.041 0.005 19 7 no 0.110 0 0
1 70 GLU QB 35 no 100.0 99.4 1.070 1.077 0.007 10 1 no 0.144 0 0
1 70 GLU QG 98 no 70.0 99.5 1.171 1.177 0.006 2 1 no 0.144 0 0
1 71 VAL QG 1 no 100.0 100.0 0.422 0.422 0.000 31 2 no 0.000 0 0
1 72 GLU QB 18 no 80.0 99.4 0.153 0.154 0.001 14 2 no 0.099 0 0
1 72 GLU QG 85 no 10.0 98.9 0.055 0.056 0.001 4 2 no 0.086 0 0
1 74 LYS QB 65 no 100.0 72.2 0.001 0.002 0.000 6 4 no 0.123 0 0
1 74 LYS QD 104 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 74 LYS QE 76 no 15.0 97.9 0.056 0.057 0.001 5 5 no 0.123 0 0
1 74 LYS QG 27 no 80.0 82.8 0.026 0.031 0.005 12 6 no 0.143 0 0
1 75 ASP QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 GLN QB 47 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.038 0 0
1 76 GLN QG 68 no 10.0 71.7 0.000 0.001 0.000 5 2 no 0.055 0 0
1 77 ASN QB 43 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.059 0 0
1 78 CYS QB 34 no 45.0 85.5 0.003 0.003 0.000 10 0 no 0.040 0 0
1 79 LYS QB 53 no 100.0 95.0 0.441 0.464 0.023 8 6 no 0.170 0 0
1 79 LYS QD 59 no 100.0 99.6 3.553 3.567 0.014 7 4 no 0.230 0 0
1 79 LYS QE 61 no 100.0 99.4 3.324 3.345 0.021 7 5 no 0.170 0 0
1 79 LYS QG 54 no 100.0 100.0 0.838 0.838 0.000 8 7 no 0.035 0 0
1 80 VAL QG 33 no 95.0 100.0 0.283 0.283 0.000 10 0 no 0.000 0 0
1 81 ILE QG 55 no 50.0 94.3 0.062 0.066 0.004 7 0 no 0.080 0 0
1 82 LEU QB 12 no 100.0 96.9 0.020 0.021 0.001 16 3 no 0.241 0 0
1 82 LEU QD 6 no 10.0 100.0 0.012 0.012 0.000 22 6 no 0.000 0 0
1 84 ASN QB 41 no 75.0 75.2 0.002 0.002 0.001 9 0 no 0.109 0 0
1 85 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 LYS QB 70 no 95.0 78.9 0.012 0.015 0.003 5 3 no 0.087 0 0
1 86 LYS QD 84 no 100.0 100.0 0.199 0.199 0.000 4 2 no 0.000 0 0
1 86 LYS QE 100 no 100.0 100.0 1.129 1.130 0.000 1 0 no 0.040 0 0
1 86 LYS QG 69 no 100.0 100.0 0.940 0.940 0.000 5 3 no 0.000 0 0
1 87 GLN QB 90 no 85.0 100.0 0.612 0.612 0.000 3 1 no 0.000 0 0
1 87 GLN QG 89 no 25.0 91.0 0.004 0.005 0.000 3 1 no 0.076 0 0
1 89 PRO QB 7 no 75.0 99.9 0.173 0.173 0.000 21 7 no 0.038 0 0
1 89 PRO QD 5 no 100.0 97.1 0.206 0.212 0.006 25 13 no 0.133 0 0
1 89 PRO QG 25 no 15.0 100.0 0.049 0.049 0.000 13 8 no 0.003 0 0
1 90 ASP QB 87 no 5.0 68.8 0.000 0.000 0.000 3 0 no 0.014 0 0
1 91 TRP QB 40 no 100.0 100.0 0.009 0.009 0.000 9 0 no 0.121 0 0
1 92 LEU QB 24 no 25.0 81.0 0.005 0.007 0.001 13 6 no 0.072 0 0
1 92 LEU QD 3 no 100.0 100.0 3.400 3.400 0.000 27 8 no 0.000 0 0
1 95 GLU QB 52 no 100.0 100.0 0.000 0.000 0.000 8 3 no 0.057 0 0
1 95 GLU QG 57 no 50.0 100.0 0.397 0.397 0.000 7 2 no 0.061 0 0
1 96 PRO QB 29 no 10.0 65.5 0.033 0.051 0.018 11 4 no 0.151 0 0
1 96 PRO QD 31 no 95.0 95.6 0.481 0.503 0.022 11 5 no 0.151 0 0
1 96 PRO QG 99 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 97 TYR QB 23 no 5.0 99.9 0.080 0.080 0.000 13 5 no 0.024 0 0
stop_
save_
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