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 |
|
|
600754 |
5hvc   |
30007 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5hvc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 94
_Stereo_assign_list.Swap_count 13
_Stereo_assign_list.Swap_percentage 13.8
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 10.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 10.303
_Stereo_assign_list.Total_e_high_states 24.204
_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 HIS QB 80 no 95.0 61.9 0.066 0.106 0.040 16 11 no 0.254 0 0
1 4 MET QB 72 no 80.0 67.6 0.152 0.224 0.073 20 14 no 0.323 0 0
1 4 MET QG 30 no 45.0 20.0 0.062 0.308 0.247 40 32 no 0.990 0 4
1 5 ARG QB 12 no 75.0 1.9 0.002 0.108 0.106 53 44 no 0.424 0 0
1 5 ARG QG 79 no 65.0 60.5 0.242 0.401 0.158 17 14 yes 0.913 0 14
1 6 LEU QB 49 no 65.0 59.0 0.627 1.062 0.435 30 26 yes 0.990 0 17
1 7 ASN QD 44 no 55.0 64.0 0.031 0.048 0.017 34 30 no 0.376 0 0
1 8 GLY QA 21 no 80.0 2.8 0.000 0.002 0.002 45 42 no 0.133 0 0
1 9 LEU QB 42 yes 100.0 83.8 0.228 0.272 0.044 34 22 no 0.302 0 0
1 10 SER QB 5 no 95.0 71.9 0.357 0.497 0.140 61 44 no 0.812 0 1
1 11 PRO QB 59 no 80.0 36.0 0.080 0.221 0.142 25 16 no 0.950 0 4
1 11 PRO QD 20 no 85.0 0.0 0.000 0.020 0.020 45 39 no 0.174 0 0
1 11 PRO QG 27 no 45.0 6.7 0.017 0.259 0.241 42 37 no 0.812 0 2
1 12 GLN QB 3 yes 95.0 33.3 0.119 0.357 0.238 63 57 yes 1.244 1 2
1 12 GLN QE 93 no 90.0 36.6 0.001 0.003 0.002 5 5 no 0.080 0 0
1 13 GLN QB 4 no 60.0 7.9 0.016 0.206 0.190 62 49 no 0.323 0 0
1 13 GLN QE 90 no 60.0 91.7 0.032 0.034 0.003 7 6 no 0.080 0 0
1 14 GLN QB 32 no 65.0 83.8 0.154 0.184 0.030 39 27 no 0.225 0 0
1 14 GLN QE 65 no 100.0 90.7 0.334 0.368 0.034 24 23 no 0.302 0 0
1 14 GLN QG 7 yes 90.0 74.4 0.155 0.208 0.053 59 50 no 0.517 0 1
1 15 GLN QB 2 no 100.0 68.9 0.342 0.497 0.155 66 61 yes 1.275 1 2
1 15 GLN QE 34 yes 100.0 63.7 0.370 0.582 0.211 39 30 no 0.376 0 0
1 15 GLN QG 1 no 100.0 56.7 0.736 1.298 0.562 81 70 yes 1.299 1 2
1 16 GLN QB 83 no 40.0 0.1 0.000 0.047 0.047 14 12 no 0.796 0 1
1 16 GLN QE 58 no 50.0 93.7 0.052 0.055 0.003 25 13 no 0.106 0 0
1 16 GLN QG 50 no 100.0 65.7 0.014 0.022 0.007 30 27 no 0.228 0 0
1 18 LEU QB 84 no 65.0 5.6 0.021 0.379 0.358 13 7 yes 0.890 0 13
1 21 LEU QB 26 no 100.0 47.0 0.020 0.042 0.022 42 36 no 0.262 0 0
1 30 LEU QB 74 no 75.0 37.6 0.009 0.025 0.016 18 10 no 0.179 0 0
1 31 GLY QA 40 yes 100.0 99.7 0.926 0.928 0.003 35 30 no 0.091 0 0
1 33 HIS QB 63 no 80.0 1.1 0.002 0.183 0.181 24 19 no 0.254 0 0
1 35 PRO QB 10 yes 100.0 54.1 0.352 0.651 0.299 55 48 no 0.812 0 2
1 35 PRO QD 15 no 35.0 2.9 0.008 0.265 0.257 48 39 no 0.499 0 0
1 35 PRO QG 31 no 100.0 17.2 0.046 0.268 0.222 40 33 no 0.812 0 2
1 36 GLU QB 94 no 100.0 97.3 0.002 0.002 0.000 3 0 no 0.126 0 0
1 37 SER QB 14 no 70.0 42.3 0.010 0.024 0.014 49 41 no 0.143 0 0
1 38 ILE QG 86 no 100.0 81.5 0.051 0.063 0.012 10 2 no 0.138 0 0
1 40 PRO QB 8 no 100.0 79.6 0.365 0.459 0.094 58 45 no 0.234 0 0
1 40 PRO QD 11 no 100.0 84.2 0.043 0.052 0.008 54 44 no 0.234 0 0
1 40 PRO QG 92 no 95.0 0.0 0.000 0.032 0.032 5 3 no 0.323 0 0
1 44 PHE QB 38 no 100.0 76.7 0.049 0.064 0.015 35 21 no 0.112 0 0
1 45 LYS QB 22 no 100.0 88.5 0.546 0.617 0.071 44 34 no 0.406 0 0
1 45 LYS QG 87 yes 100.0 86.8 0.165 0.190 0.025 9 4 no 0.250 0 0
1 47 LEU QB 13 no 100.0 13.5 0.071 0.530 0.459 51 45 yes 0.990 0 18
1 48 GLY QA 64 no 100.0 0.0 0.000 0.004 0.004 24 20 no 0.171 0 0
1 49 ILE QG 91 no 100.0 62.6 0.041 0.065 0.024 6 2 no 0.218 0 0
1 50 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
1 51 SER QB 81 no 85.0 57.8 0.010 0.017 0.007 15 13 no 0.167 0 0
1 52 LEU QB 57 no 55.0 77.3 0.344 0.445 0.101 26 19 no 0.281 0 0
1 56 GLU QG 52 no 100.0 93.1 0.517 0.555 0.038 29 22 no 0.238 0 0
1 57 LEU QB 60 no 80.0 93.8 0.903 0.963 0.060 25 21 no 0.268 0 0
1 58 ARG QB 18 no 75.0 11.3 0.032 0.281 0.249 46 44 no 0.812 0 2
1 58 ARG QD 47 no 40.0 11.6 0.047 0.404 0.357 31 24 yes 1.622 1 5
1 58 ARG QG 41 no 40.0 27.7 0.038 0.139 0.100 35 34 no 0.499 0 0
1 59 ASN QB 28 no 95.0 17.1 0.031 0.183 0.152 41 25 no 0.254 0 0
1 59 ASN QD 45 yes 100.0 98.1 0.289 0.295 0.006 33 21 no 0.130 0 0
1 61 LEU QB 46 no 95.0 41.5 0.007 0.016 0.010 31 23 no 0.152 0 0
1 63 HIS QB 77 no 95.0 41.7 0.032 0.078 0.045 17 7 no 0.316 0 0
1 64 ASN QB 19 no 100.0 43.6 0.054 0.123 0.070 45 29 no 0.193 0 0
1 64 ASN QD 56 yes 100.0 95.4 0.345 0.362 0.017 26 15 no 0.302 0 0
1 66 GLY QA 33 no 100.0 87.8 0.248 0.282 0.034 39 29 no 0.206 0 0
1 67 LEU QB 71 yes 100.0 34.0 0.210 0.618 0.408 21 12 yes 0.930 0 14
1 68 ASP QB 55 no 100.0 58.1 0.071 0.122 0.051 26 12 no 0.323 0 0
1 69 LEU QB 85 no 65.0 9.5 0.013 0.134 0.121 11 8 no 0.149 0 0
1 70 PRO QB 39 yes 100.0 76.0 0.491 0.646 0.155 35 29 no 0.230 0 0
1 70 PRO QD 9 no 100.0 65.8 0.198 0.301 0.103 57 54 no 0.499 0 0
1 70 PRO QG 53 no 100.0 32.9 0.015 0.044 0.030 28 23 no 0.406 0 0
1 71 PRO QB 6 no 100.0 85.0 1.101 1.295 0.194 60 60 no 0.797 0 1
1 71 PRO QD 67 no 100.0 80.9 0.073 0.091 0.017 23 22 no 0.174 0 0
1 73 LEU QB 76 no 80.0 26.9 0.019 0.071 0.052 18 13 no 0.323 0 0
1 74 ILE QG 88 no 90.0 73.5 0.007 0.009 0.002 8 4 no 0.068 0 0
1 75 PHE QB 48 no 100.0 16.2 0.063 0.389 0.326 30 17 no 0.520 0 4
1 76 ASP QB 24 no 95.0 18.2 0.012 0.068 0.056 43 38 no 0.406 0 0
1 77 HIS QB 37 no 85.0 22.1 0.026 0.119 0.093 36 27 no 0.323 0 0
1 78 PRO QB 23 no 100.0 30.3 0.017 0.057 0.040 44 40 no 0.196 0 0
1 78 PRO QD 36 no 100.0 71.7 0.350 0.489 0.139 36 27 no 0.499 0 0
1 78 PRO QG 17 no 100.0 25.0 0.030 0.121 0.090 46 44 no 0.406 0 0
1 80 PRO QB 68 no 100.0 48.9 0.007 0.015 0.008 22 18 no 0.172 0 0
1 80 PRO QD 43 no 100.0 99.7 0.057 0.058 0.000 34 23 no 0.345 0 0
1 80 PRO QG 69 no 100.0 2.5 0.001 0.034 0.033 22 19 no 0.406 0 0
1 81 HIS QB 82 no 100.0 61.9 0.040 0.064 0.025 14 4 no 0.169 0 0
1 83 LEU QB 73 yes 100.0 93.9 0.208 0.222 0.014 19 15 no 0.209 0 0
1 85 GLN QB 29 no 100.0 40.7 0.205 0.504 0.299 41 40 no 0.812 0 2
1 85 GLN QE 89 no 90.0 19.5 0.001 0.004 0.003 8 8 no 0.130 0 0
1 85 GLN QG 35 yes 100.0 57.3 0.257 0.449 0.192 38 27 no 0.812 0 1
1 86 HIS QB 25 no 100.0 1.3 0.000 0.001 0.001 42 30 no 0.105 0 0
1 87 LEU QB 78 no 100.0 54.4 0.083 0.154 0.070 17 12 no 0.323 0 0
1 88 HIS QB 51 no 100.0 97.1 0.173 0.179 0.005 29 14 no 0.099 0 0
1 90 ARG QB 62 no 90.0 4.0 0.017 0.420 0.403 24 16 yes 0.950 0 14
1 90 ARG QD 61 no 80.0 51.9 0.055 0.106 0.051 24 15 no 0.266 0 0
1 91 LEU QB 66 no 90.0 62.5 0.057 0.091 0.034 23 16 no 0.812 0 1
1 93 GLN QB 16 no 65.0 4.0 0.014 0.361 0.347 48 44 no 0.812 0 2
1 93 GLN QE 70 no 100.0 35.9 0.067 0.188 0.120 21 10 no 0.345 0 0
1 95 HIS QB 54 no 75.0 36.0 0.146 0.406 0.260 28 24 no 0.520 0 4
stop_
save_
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