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 |
|
|
448187 |
2npb   |
7324 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2npb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 104
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.9
_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 1.248
_Stereo_assign_list.Total_e_high_states 22.980
_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 LEU QB 12 yes 100.0 99.1 2.830 2.855 0.025 6 0 no 0.209 0 0
1 3 LEU QD 24 no 95.0 99.9 0.511 0.512 0.000 5 0 no 0.057 0 0
1 5 VAL QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ARG QB 3 no 100.0 100.0 0.471 0.471 0.000 8 0 no 0.046 0 0
1 6 ARG QD 1 no 25.0 89.3 0.172 0.192 0.021 10 0 no 0.232 0 0
1 6 ARG QG 6 no 15.0 60.7 0.001 0.002 0.001 7 0 no 0.088 0 0
1 7 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 8 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 TYR QB 61 no 60.0 50.9 0.010 0.020 0.010 4 0 no 0.197 0 0
1 10 SER QB 76 no 70.0 96.3 0.227 0.236 0.009 3 0 no 0.159 0 0
1 11 GLY QA 60 no 100.0 99.9 0.045 0.045 0.000 4 0 no 0.019 0 0
1 13 CYS QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 TYR QB 58 no 60.0 57.1 0.004 0.007 0.003 4 0 no 0.119 0 0
1 16 LYS QB 96 no 60.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 16 LYS QE 104 no 45.0 99.6 0.237 0.238 0.001 1 0 no 0.115 0 0
1 16 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 PRO QB 94 no 90.0 100.0 0.007 0.007 0.000 2 0 no 0.000 0 0
1 17 PRO QD 75 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 17 PRO QG 74 no 100.0 100.0 0.859 0.859 0.000 3 0 no 0.041 0 0
1 18 LYS QB 57 no 40.0 99.0 0.104 0.105 0.001 4 0 no 0.101 0 0
1 19 TYR QB 56 no 75.0 69.3 0.029 0.041 0.013 4 0 no 0.292 0 0
1 20 LEU QB 22 no 100.0 73.3 0.336 0.459 0.123 5 0 no 0.485 0 0
1 20 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 21 GLN QB 55 no 45.0 87.4 0.045 0.052 0.006 4 0 no 0.273 0 0
1 21 GLN QE 99 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 21 GLN QG 62 no 90.0 85.0 0.121 0.143 0.021 4 2 no 0.242 0 0
1 22 LEU QB 54 yes 100.0 100.0 0.725 0.725 0.000 4 0 no 0.008 0 0
1 22 LEU QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LYS QB 53 no 100.0 75.0 0.028 0.037 0.009 4 0 no 0.350 0 0
1 23 LYS QG 52 no 75.0 89.4 0.073 0.082 0.009 4 0 no 0.201 0 0
1 24 GLU QB 92 no 100.0 45.3 0.000 0.001 0.000 2 0 no 0.116 0 0
1 24 GLU QG 91 no 50.0 90.3 0.001 0.001 0.000 2 0 no 0.027 0 0
1 25 LYS QB 51 no 100.0 99.4 0.054 0.054 0.000 4 0 no 0.071 0 0
1 25 LYS QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LYS QE 89 no 75.0 99.7 0.561 0.563 0.002 2 0 no 0.093 0 0
1 25 LYS QG 50 no 100.0 94.5 0.215 0.228 0.012 4 0 no 0.183 0 0
1 26 LEU QB 73 no 80.0 72.7 0.043 0.060 0.016 3 0 no 0.216 0 0
1 26 LEU QD 20 no 15.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 27 GLU QB 49 no 70.0 49.4 0.020 0.041 0.021 4 0 no 0.171 0 0
1 27 GLU QG 72 no 100.0 89.2 0.211 0.237 0.026 3 0 no 0.242 0 0
1 28 HIS QB 48 no 100.0 100.0 0.011 0.011 0.000 4 0 no 0.210 0 0
1 29 GLU QB 47 no 100.0 86.0 0.352 0.409 0.057 4 0 no 0.352 0 0
1 30 PHE QB 88 no 30.0 46.8 0.001 0.003 0.001 2 0 no 0.080 0 0
1 31 PRO QB 87 no 100.0 94.1 0.181 0.192 0.011 2 0 no 0.172 0 0
1 31 PRO QD 103 no 100.0 100.0 0.438 0.438 0.000 1 0 no 0.004 0 0
1 32 GLY QA 19 no 85.0 49.2 0.017 0.035 0.018 5 0 no 0.226 0 0
1 33 CYS QB 86 no 100.0 99.4 1.312 1.320 0.008 2 0 no 0.197 0 0
1 34 LEU QB 46 no 100.0 98.5 2.179 2.212 0.033 4 0 no 0.236 0 0
1 34 LEU QD 18 no 100.0 100.0 0.003 0.003 0.000 5 0 no 0.191 0 0
1 35 ASP QB 17 no 75.0 42.2 0.065 0.155 0.089 5 0 no 0.426 0 0
1 37 CYS QB 71 no 85.0 87.5 0.059 0.067 0.008 3 0 no 0.197 0 0
1 38 GLY QA 10 no 100.0 99.0 0.131 0.132 0.001 6 0 no 0.077 0 0
1 39 GLU QB 45 no 55.0 7.2 0.002 0.024 0.023 4 0 no 0.217 0 0
1 40 GLY QA 44 no 100.0 96.6 0.344 0.356 0.012 4 0 no 0.272 0 0
1 46 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 PHE QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 GLU QB 70 no 85.0 82.3 0.497 0.604 0.107 3 0 no 0.446 0 0
1 49 GLU QG 102 no 50.0 99.1 0.070 0.071 0.001 1 0 no 0.081 0 0
1 50 VAL QG 42 no 25.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 VAL QG 69 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 54 GLY QA 41 no 100.0 98.7 0.160 0.162 0.002 4 0 no 0.079 0 0
1 55 LYS QB 84 no 100.0 99.8 2.271 2.275 0.004 2 0 no 0.130 0 0
1 55 LYS QG 40 no 50.0 84.2 0.019 0.022 0.004 4 0 no 0.159 0 0
1 56 LEU QB 39 no 95.0 90.8 0.245 0.270 0.025 4 0 no 0.248 0 0
1 56 LEU QD 38 no 90.0 96.3 0.038 0.040 0.001 4 0 no 0.098 0 0
1 57 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 HIS QB 16 no 100.0 85.7 0.257 0.300 0.043 5 0 no 0.257 0 0
1 59 SER QB 9 no 85.0 33.7 0.011 0.033 0.022 6 0 no 0.264 0 0
1 60 LYS QB 15 no 85.0 76.5 0.045 0.058 0.014 5 0 no 0.181 0 0
1 60 LYS QD 68 no 95.0 28.8 0.001 0.004 0.003 3 0 no 0.129 0 0
1 60 LYS QE 83 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.203 0 0
1 60 LYS QG 67 no 100.0 99.5 1.971 1.981 0.010 3 0 no 0.376 0 0
1 61 LYS QB 36 no 30.0 92.1 0.004 0.005 0.000 4 0 no 0.081 0 0
1 62 ARG QB 2 no 85.0 77.9 0.152 0.195 0.043 8 0 no 0.300 0 0
1 62 ARG QD 35 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.165 0 0
1 62 ARG QG 8 no 30.0 99.7 0.142 0.143 0.000 6 0 no 0.076 0 0
1 62 ARG QH2 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 63 GLY QA 14 no 55.0 15.6 0.008 0.054 0.046 5 0 no 0.400 0 0
1 64 ASP QB 13 no 100.0 94.4 0.008 0.009 0.000 5 0 no 0.380 0 0
1 65 GLY QA 34 no 100.0 97.5 0.340 0.349 0.009 4 0 no 0.240 0 0
1 66 TYR QB 33 no 100.0 92.8 0.556 0.599 0.043 4 0 no 0.285 0 0
1 67 VAL QG 5 no 20.0 100.0 0.027 0.027 0.000 7 0 no 0.000 0 0
1 68 ASP QB 32 no 100.0 72.0 0.171 0.237 0.066 4 0 no 0.309 0 0
1 70 GLU QB 31 no 50.0 80.5 0.191 0.237 0.046 4 0 no 0.362 0 0
1 70 GLU QG 82 no 90.0 98.5 0.033 0.033 0.000 2 0 no 0.060 0 0
1 71 SER QB 30 no 55.0 9.4 0.002 0.025 0.023 4 0 no 0.280 0 0
1 72 LYS QB 4 no 75.0 97.9 0.569 0.581 0.012 7 0 no 0.218 0 0
1 72 LYS QE 66 no 15.0 82.3 0.044 0.053 0.009 3 0 no 0.238 0 0
1 73 PHE QB 81 no 5.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 74 ARG QB 7 no 100.0 97.0 0.129 0.133 0.004 6 0 no 0.168 0 0
1 75 LYS QD 65 no 55.0 88.8 0.184 0.207 0.023 3 0 no 0.308 0 0
1 76 LEU QB 29 no 100.0 91.8 0.128 0.139 0.011 4 0 no 0.179 0 0
1 76 LEU QD 100 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 77 VAL QG 28 no 10.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 ILE QG 80 no 100.0 99.0 0.079 0.080 0.001 2 0 no 0.063 0 0
1 81 LYS QB 27 no 95.0 77.6 0.022 0.029 0.006 4 0 no 0.229 0 0
1 81 LYS QE 79 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.162 0 0
1 84 LEU QB 26 no 100.0 87.1 0.281 0.323 0.042 4 0 no 0.266 0 0
1 84 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 86 GLN QE 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 CYS QB 63 no 30.0 67.4 0.037 0.055 0.018 3 0 no 0.189 0 0
1 88 GLN QB 78 no 95.0 4.4 0.000 0.001 0.001 2 0 no 0.055 0 0
1 88 GLN QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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