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 |
|
|
600725 |
5hv8   |
30006 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5hv8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 98
_Stereo_assign_list.Swap_count 25
_Stereo_assign_list.Swap_percentage 25.5
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 14.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 18.120
_Stereo_assign_list.Total_e_high_states 46.254
_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 93 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 MET QB 48 no 70.0 70.4 0.107 0.152 0.045 8 1 no 0.466 0 0
1 4 MET QG 89 no 65.0 17.6 0.068 0.388 0.320 2 2 no 0.879 0 3
1 5 ARG QB 42 no 55.0 39.5 0.065 0.164 0.099 9 1 no 0.591 0 1
1 5 ARG QG 68 no 60.0 40.7 0.280 0.689 0.408 5 1 no 0.862 0 10
1 6 LEU QB 61 no 80.0 13.5 0.052 0.388 0.335 6 2 no 0.879 0 3
1 8 GLY QA 77 no 10.0 47.8 0.001 0.003 0.002 4 1 no 0.144 0 0
1 9 LEU QB 6 no 35.0 7.6 0.152 1.994 1.842 18 10 yes 1.231 4 25
1 10 SER QB 35 no 40.0 13.2 0.002 0.019 0.016 10 1 no 0.231 0 0
1 11 PRO QB 22 yes 100.0 80.4 0.299 0.371 0.073 12 3 no 0.532 0 1
1 11 PRO QD 84 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 11 PRO QG 62 yes 100.0 77.6 1.305 1.682 0.377 6 3 yes 1.538 4 4
1 12 GLN QB 24 no 80.0 82.4 0.606 0.735 0.129 12 6 no 0.709 0 4
1 12 GLN QE 83 no 10.0 100.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 12 GLN QG 79 yes 75.0 49.2 0.169 0.344 0.174 4 2 yes 1.187 2 4
1 13 GLN QB 5 no 75.0 17.4 0.374 2.156 1.782 19 10 yes 2.251 10 18
1 13 GLN QE 92 no 10.0 100.0 0.003 0.003 0.000 1 0 no 0.000 0 0
1 13 GLN QG 71 yes 85.0 82.0 0.338 0.412 0.074 5 4 no 0.718 0 3
1 14 GLN QB 2 yes 80.0 84.5 0.349 0.413 0.064 22 9 no 0.544 0 2
1 14 GLN QE 72 no 100.0 85.1 0.033 0.039 0.006 5 5 no 0.419 0 0
1 14 GLN QG 3 no 60.0 1.7 0.005 0.289 0.284 21 14 no 0.665 0 7
1 15 GLN QB 30 no 100.0 99.3 0.768 0.774 0.006 11 8 no 0.178 0 0
1 15 GLN QE 64 yes 95.0 95.6 0.195 0.204 0.009 6 5 no 0.419 0 0
1 15 GLN QG 28 no 100.0 88.7 0.680 0.766 0.086 11 5 no 0.502 0 1
1 16 GLN QB 69 no 75.0 74.4 0.428 0.575 0.147 5 2 no 0.739 0 5
1 16 GLN QE 88 yes 100.0 98.4 0.143 0.145 0.002 2 2 no 0.164 0 0
1 16 GLN QG 57 no 65.0 50.7 0.206 0.406 0.200 7 3 no 0.610 0 2
1 18 LEU QB 34 no 90.0 86.3 0.019 0.022 0.003 10 1 no 0.124 0 0
1 21 LEU QB 8 no 100.0 98.7 0.257 0.261 0.003 17 5 no 0.123 0 0
1 30 LEU QB 43 yes 100.0 99.6 0.429 0.430 0.002 9 2 no 0.151 0 0
1 31 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 32 HIS QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 HIS QB 66 no 50.0 73.4 0.721 0.983 0.262 5 0 yes 1.364 2 5
1 35 PRO QB 45 no 80.0 66.7 0.035 0.053 0.018 9 3 no 0.242 0 0
1 35 PRO QD 29 no 85.0 11.5 0.418 3.630 3.212 11 7 yes 1.624 33 40
1 35 PRO QG 70 no 100.0 93.0 0.046 0.049 0.003 5 4 no 0.125 0 0
1 36 GLU QB 82 yes 80.0 71.1 0.196 0.276 0.080 3 3 no 0.421 0 0
1 36 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 37 SER QB 53 no 95.0 94.1 0.223 0.236 0.014 7 1 no 0.274 0 0
1 38 ILE QG 16 no 90.0 91.4 0.447 0.489 0.042 13 1 no 0.308 0 0
1 39 SER QB 76 yes 100.0 100.0 0.366 0.366 0.000 4 1 no 0.000 0 0
1 40 PRO QB 13 yes 100.0 39.6 0.236 0.597 0.361 15 7 no 0.541 0 1
1 40 PRO QD 49 no 65.0 38.1 0.002 0.005 0.003 8 2 no 0.000 0 0
1 40 PRO QG 75 yes 100.0 97.4 0.221 0.227 0.006 4 0 no 0.140 0 0
1 44 PHE QB 21 yes 100.0 99.8 0.346 0.347 0.001 12 2 no 0.047 0 0
1 45 LYS QB 18 yes 80.0 49.1 0.122 0.249 0.126 12 1 no 0.690 0 5
1 45 LYS QD 97 no 15.0 80.4 0.010 0.012 0.002 1 1 no 0.200 0 0
1 46 ASP QB 91 no 25.0 100.0 0.049 0.049 0.000 1 0 no 0.000 0 0
1 47 LEU QB 44 no 100.0 99.8 0.184 0.184 0.000 9 3 no 0.046 0 0
1 48 GLY QA 60 no 100.0 100.0 0.012 0.012 0.000 6 0 no 0.286 0 0
1 49 ILE QG 78 yes 100.0 100.0 0.101 0.101 0.000 4 2 no 0.000 0 0
1 50 ASP QB 31 no 100.0 8.3 0.009 0.103 0.095 10 0 yes 1.135 1 1
1 52 LEU QB 20 no 85.0 15.6 0.063 0.402 0.339 12 2 no 0.986 0 9
1 55 LEU QB 58 no 100.0 100.0 0.806 0.806 0.000 7 4 no 0.000 0 0
1 56 GLU QB 23 no 100.0 93.0 3.921 4.214 0.293 12 6 no 0.473 0 0
1 56 GLU QG 54 yes 100.0 73.8 0.617 0.837 0.219 7 2 no 0.506 0 1
1 57 LEU QB 19 no 95.0 92.5 0.008 0.009 0.001 12 2 no 0.116 0 0
1 58 ARG QD 11 no 95.0 21.8 0.151 0.693 0.541 16 9 yes 1.586 1 11
1 58 ARG QG 17 no 70.0 28.5 0.680 2.390 1.710 13 10 yes 2.329 6 10
1 59 ASN QB 1 no 100.0 49.5 0.676 1.364 0.689 22 6 yes 0.778 0 20
1 59 ASN QD 25 yes 100.0 94.1 0.266 0.282 0.017 12 7 no 0.142 0 0
1 61 LEU QB 47 no 75.0 18.6 0.106 0.567 0.462 8 1 yes 1.756 5 5
1 64 ASN QB 10 no 70.0 31.9 0.015 0.048 0.033 16 4 no 0.388 0 0
1 64 ASN QD 81 no 95.0 88.8 0.038 0.043 0.005 3 2 no 0.422 0 0
1 66 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 LEU QB 33 no 60.0 18.0 0.116 0.644 0.528 10 1 yes 1.175 2 8
1 68 ASP QB 32 no 100.0 97.2 0.047 0.049 0.001 10 1 no 0.226 0 0
1 69 LEU QB 90 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 70 PRO QB 38 yes 100.0 88.4 0.836 0.946 0.110 10 3 no 0.201 0 0
1 70 PRO QD 52 yes 100.0 93.5 0.107 0.115 0.007 8 8 no 0.201 0 0
1 70 PRO QG 41 no 100.0 99.1 1.008 1.017 0.010 10 5 no 0.161 0 0
1 71 PRO QB 51 no 100.0 97.4 0.003 0.003 0.000 8 5 no 0.152 0 0
1 71 PRO QD 87 no 100.0 100.0 0.017 0.017 0.000 2 1 no 0.201 0 0
1 73 LEU QB 12 no 100.0 89.8 0.041 0.046 0.005 15 6 no 0.509 0 1
1 74 ILE QG 36 yes 100.0 69.6 1.738 2.498 0.760 10 2 yes 1.001 1 1
1 75 PHE QB 27 no 65.0 83.3 0.125 0.151 0.025 11 0 no 0.240 0 0
1 76 ASP QB 14 no 40.0 16.6 0.022 0.130 0.109 14 1 no 0.555 0 4
1 77 HIS QB 15 no 100.0 97.3 1.100 1.131 0.030 14 3 no 0.151 0 0
1 78 PRO QB 96 no 60.0 5.7 0.001 0.011 0.010 1 1 no 0.090 0 0
1 78 PRO QD 40 no 100.0 67.9 0.025 0.037 0.012 10 4 no 0.198 0 0
1 78 PRO QG 80 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 80 PRO QD 50 no 90.0 98.9 0.035 0.035 0.000 8 3 no 0.045 0 0
1 80 PRO QG 65 yes 95.0 98.6 0.314 0.319 0.005 6 6 no 0.173 0 0
1 81 HIS QB 46 yes 100.0 98.3 1.089 1.107 0.019 9 5 no 0.541 0 1
1 83 LEU QB 37 yes 85.0 34.0 0.178 0.523 0.345 10 3 no 0.263 0 0
1 85 GLN QB 63 no 100.0 92.3 0.089 0.096 0.007 6 5 no 0.162 0 0
1 85 GLN QE 95 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 85 GLN QG 39 no 100.0 97.2 0.607 0.625 0.017 10 4 no 0.197 0 0
1 86 HIS QB 7 no 100.0 84.3 0.044 0.053 0.008 17 1 no 0.388 0 0
1 87 LEU QB 26 no 100.0 99.8 0.500 0.501 0.001 11 0 no 0.088 0 0
1 88 HIS QB 4 no 100.0 99.6 0.593 0.596 0.002 19 0 no 0.096 0 0
1 90 ARG QB 56 yes 100.0 49.3 0.376 0.764 0.388 7 3 no 0.879 0 3
1 90 ARG QD 9 no 55.0 22.6 0.053 0.235 0.182 16 0 no 0.445 0 0
1 91 LEU QB 55 yes 85.0 55.5 0.571 1.030 0.459 7 3 yes 1.201 3 9
1 93 GLN QB 73 no 60.0 17.9 0.004 0.021 0.017 4 0 no 0.198 0 0
1 93 GLN QE 86 no 100.0 100.0 0.063 0.063 0.000 2 1 no 0.388 0 0
1 93 GLN QG 94 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 95 HIS QB 59 no 65.0 4.2 0.002 0.041 0.039 6 0 no 0.305 0 0
stop_
save_
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