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 |
|
|
408934 |
1z3k   |
6575 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1z3k
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 114
_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 10
_Stereo_assign_list.Total_e_low_states 0.723
_Stereo_assign_list.Total_e_high_states 54.964
_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 TRP QB 30 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 4 TYR QB 96 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.024 0 0
1 5 TYR QB 114 no 100.0 99.8 1.165 1.167 0.002 1 0 no 0.121 0 0
1 6 GLY QA 113 no 70.0 69.0 0.014 0.020 0.006 1 0 no 0.203 0 0
1 7 ASN QB 110 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 8 VAL QG 4 no 100.0 100.0 1.710 1.710 0.000 28 9 no 0.000 0 0
1 10 ARG QB 34 no 60.0 80.3 0.132 0.165 0.032 11 4 no 0.258 0 0
1 10 ARG QD 36 no 40.0 100.0 0.033 0.033 0.000 11 9 no 0.007 0 0
1 10 ARG QG 25 no 100.0 0.0 0.000 0.000 0.000 13 7 no 0.000 0 0
1 12 GLN QB 71 no 50.0 99.6 0.391 0.392 0.001 6 5 no 0.094 0 0
1 12 GLN QG 39 no 50.0 98.0 0.347 0.354 0.007 10 5 no 0.178 0 0
1 14 GLU QB 63 no 50.0 97.0 0.398 0.410 0.012 7 2 no 0.168 0 0
1 14 GLU QG 18 no 50.0 79.4 0.174 0.219 0.045 14 2 no 0.280 0 0
1 15 CYS QB 112 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 LEU QB 21 no 50.0 96.1 0.111 0.115 0.005 14 7 no 0.178 0 0
1 17 LEU QD 2 no 100.0 100.0 1.997 1.997 0.000 37 14 no 0.057 0 0
1 18 ASN QB 58 no 60.0 69.9 0.137 0.197 0.059 7 0 no 0.348 0 0
1 22 VAL QG 26 no 100.0 100.0 2.552 2.552 0.000 12 1 no 0.000 0 0
1 24 GLY QA 37 no 100.0 100.0 2.889 2.889 0.000 10 3 no 0.020 0 0
1 25 ASP QB 33 no 20.0 23.0 0.009 0.040 0.031 11 4 no 0.362 0 0
1 26 PHE QB 69 no 100.0 90.1 0.043 0.047 0.005 6 2 no 0.277 0 0
1 27 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 27 LEU QD 13 no 90.0 99.9 1.825 1.827 0.002 18 7 no 0.128 0 0
1 28 ILE QG 8 no 40.0 97.0 0.851 0.878 0.026 22 6 no 0.388 0 0
1 29 ARG QB 50 no 90.0 99.9 1.120 1.121 0.001 8 1 no 0.082 0 0
1 29 ARG QD 27 no 90.0 87.2 0.318 0.365 0.047 12 2 no 0.293 0 0
1 29 ARG QG 46 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.011 0 0
1 30 ASP QB 67 no 50.0 99.7 0.109 0.110 0.000 6 0 no 0.031 0 0
1 31 SER QB 29 no 30.0 100.0 0.036 0.036 0.000 12 4 no 0.000 0 0
1 33 SER QB 103 no 60.0 100.0 0.136 0.136 0.000 2 0 no 0.000 0 0
1 34 SER QB 53 no 100.0 100.0 0.484 0.484 0.000 8 3 no 0.030 0 0
1 35 PRO QB 86 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 35 PRO QD 92 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 35 PRO QG 79 no 100.0 100.0 0.898 0.898 0.000 5 2 no 0.005 0 0
1 36 SER QB 28 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.003 0 0
1 37 ASP QB 16 no 100.0 100.0 0.381 0.381 0.000 16 7 no 0.022 0 0
1 38 PHE QB 42 no 90.0 100.0 0.081 0.081 0.000 9 2 no 0.000 0 0
1 39 SER QB 20 no 60.0 95.8 0.550 0.575 0.024 14 5 no 0.388 0 0
1 40 VAL QG 5 no 60.0 83.1 0.053 0.063 0.011 27 12 no 0.176 0 0
1 41 SER QB 45 no 100.0 100.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 42 LEU QB 24 no 80.0 89.9 0.127 0.141 0.014 13 4 no 0.258 0 0
1 42 LEU QD 7 no 100.0 99.9 2.062 2.063 0.002 23 9 no 0.075 0 0
1 43 LYS QB 109 no 50.0 95.5 0.104 0.108 0.005 2 2 no 0.201 0 0
1 43 LYS QE 93 no 90.0 97.6 0.455 0.466 0.011 4 4 no 0.237 0 0
1 43 LYS QG 108 no 70.0 95.1 0.126 0.133 0.006 2 2 no 0.237 0 0
1 45 SER QB 74 no 40.0 98.4 0.018 0.019 0.000 5 0 no 0.053 0 0
1 46 GLY QA 102 no 100.0 97.4 0.039 0.040 0.001 2 0 no 0.329 0 0
1 47 LYS QB 52 no 80.0 93.9 0.509 0.542 0.033 8 3 no 0.302 0 0
1 47 LYS QD 85 no 80.0 98.9 0.931 0.941 0.010 4 1 no 0.188 0 0
1 47 LYS QE 105 no 30.0 100.0 0.095 0.095 0.000 2 1 no 0.000 0 0
1 47 LYS QG 91 no 20.0 100.0 0.028 0.028 0.000 4 3 no 0.000 0 0
1 48 ASN QB 49 no 100.0 99.3 0.126 0.127 0.001 8 1 no 0.051 0 0
1 49 LYS QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 LYS QD 64 no 100.0 94.0 0.446 0.474 0.028 7 5 no 0.310 0 0
1 49 LYS QE 65 no 100.0 0.0 0.000 0.000 0.000 7 6 no 0.000 0 0
1 49 LYS QG 84 no 90.0 26.7 0.002 0.008 0.006 4 1 no 0.251 0 0
1 50 HIS QB 100 no 100.0 98.8 0.194 0.196 0.002 2 0 no 0.074 0 0
1 52 LYS QB 78 no 100.0 98.7 0.341 0.345 0.004 5 2 no 0.150 0 0
1 52 LYS QD 80 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 52 LYS QE 72 no 10.0 100.0 0.010 0.010 0.000 6 6 no 0.000 0 0
1 52 LYS QG 47 no 100.0 100.0 2.504 2.505 0.000 9 5 no 0.036 0 0
1 53 VAL QG 6 no 100.0 94.9 0.094 0.099 0.005 26 6 no 0.123 0 0
1 54 GLN QB 68 no 100.0 100.0 2.469 2.469 0.000 6 2 no 0.036 0 0
1 54 GLN QG 76 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 55 LEU QB 54 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.070 0 0
1 55 LEU QD 11 no 100.0 100.0 1.359 1.359 0.000 21 11 no 0.000 0 0
1 56 VAL QG 15 no 100.0 100.0 1.324 1.324 0.000 16 7 no 0.000 0 0
1 57 ASP QB 23 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0
1 58 ASN QB 70 no 30.0 99.0 0.001 0.001 0.000 6 3 no 0.009 0 0
1 59 VAL QG 88 no 20.0 100.0 0.074 0.074 0.000 4 2 no 0.000 0 0
1 60 TYR QB 94 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 61 CYS QB 31 no 70.0 99.1 0.933 0.942 0.009 11 1 no 0.284 0 0
1 62 ILE QG 12 no 60.0 100.0 0.014 0.014 0.000 18 1 no 0.000 0 0
1 63 GLY QA 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ARG QB 83 no 100.0 97.3 0.717 0.737 0.020 4 1 no 0.149 0 0
1 66 ARG QD 44 no 100.0 99.8 2.195 2.200 0.005 9 4 no 0.095 0 0
1 66 ARG QG 61 no 80.0 98.6 0.384 0.390 0.006 7 1 no 0.182 0 0
1 67 PHE QB 40 no 100.0 2.2 0.000 0.003 0.003 9 0 no 0.091 0 0
1 68 HIS QB 98 no 80.0 95.7 0.107 0.112 0.005 2 0 no 0.124 0 0
1 70 MET QB 111 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 71 ASP QB 48 no 90.0 98.4 0.377 0.383 0.006 8 1 no 0.092 0 0
1 73 LEU QB 38 no 100.0 100.0 0.161 0.161 0.000 10 5 no 0.000 0 0
1 73 LEU QD 3 no 100.0 100.0 0.033 0.033 0.000 29 17 no 0.311 0 0
1 74 VAL QG 10 no 100.0 99.8 1.032 1.034 0.002 21 7 no 0.075 0 0
1 77 TYR QB 22 no 60.0 78.1 0.090 0.115 0.025 13 4 no 0.172 0 0
1 78 LYS QB 77 no 90.0 93.7 0.133 0.141 0.009 5 2 no 0.298 0 0
1 78 LYS QD 107 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 78 LYS QE 57 no 80.0 100.0 0.604 0.605 0.000 8 7 no 0.048 0 0
1 78 LYS QG 32 no 100.0 99.6 0.588 0.590 0.002 11 4 no 0.124 0 0
1 79 LYS QB 104 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 79 LYS QD 87 no 80.0 99.7 0.352 0.353 0.001 4 2 no 0.088 0 0
1 79 LYS QE 106 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 79 LYS QG 43 no 60.0 97.3 0.205 0.211 0.006 9 3 no 0.155 0 0
1 81 PRO QB 62 no 100.0 99.8 2.259 2.263 0.004 7 2 no 0.139 0 0
1 81 PRO QD 82 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 81 PRO QG 97 no 100.0 98.8 2.809 2.842 0.033 3 3 no 0.299 0 0
1 82 ILE QG 60 no 60.0 98.6 0.335 0.340 0.005 7 1 no 0.181 0 0
1 83 PHE QB 19 no 10.0 38.4 0.001 0.003 0.002 14 4 no 0.085 0 0
1 85 SER QB 59 no 30.0 99.7 0.885 0.888 0.003 7 1 no 0.120 0 0
1 88 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 89 GLU QG 95 no 100.0 98.0 2.297 2.343 0.046 3 1 no 0.326 0 0
1 90 LYS QB 75 no 100.0 99.9 0.786 0.787 0.001 5 1 no 0.058 0 0
1 90 LYS QD 81 no 60.0 100.0 0.630 0.630 0.000 4 1 no 0.044 0 0
1 90 LYS QE 55 no 70.0 97.9 0.157 0.161 0.003 8 5 no 0.174 0 0
1 90 LYS QG 90 no 40.0 96.3 0.087 0.090 0.003 4 3 no 0.174 0 0
1 91 LEU QB 17 no 60.0 49.2 0.058 0.117 0.059 16 8 no 0.299 0 0
1 91 LEU QD 9 no 80.0 99.6 1.115 1.119 0.004 22 12 no 0.110 0 0
1 92 TYR QB 41 no 50.0 91.1 0.062 0.069 0.006 9 1 no 0.181 0 0
1 93 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 93 LEU QD 1 no 100.0 99.8 1.264 1.268 0.003 45 23 no 0.123 0 0
1 94 VAL QG 14 no 80.0 99.9 0.573 0.574 0.001 16 4 no 0.078 0 0
1 95 ARG QB 35 no 100.0 100.0 0.614 0.614 0.000 11 7 no 0.000 0 0
1 95 ARG QD 66 no 100.0 0.0 0.000 0.000 0.000 7 7 no 0.000 0 0
1 95 ARG QG 56 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
stop_
save_
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