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 |
|
|
580406 |
4ch1   |
19653 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_4ch1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 125
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 3.2
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 8.8
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 8.109
_Stereo_assign_list.Total_e_high_states 93.785
_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 MET QB 96 no 53.3 25.0 0.000 0.002 0.001 5 1 no 0.064 0 0
1 3 MET QG 115 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 5 SER QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ARG QB 100 no 53.3 15.2 0.008 0.050 0.042 4 0 no 0.420 0 0
1 6 ARG QG 90 no 86.7 75.8 0.010 0.014 0.003 6 1 no 0.329 0 0
1 7 ASP QB 89 no 66.7 18.2 0.063 0.345 0.282 6 1 yes 1.428 3 4
1 9 MET QB 33 no 53.3 50.3 0.215 0.428 0.213 17 8 no 0.090 0 0
1 9 MET QG 29 no 46.7 99.5 0.603 0.605 0.003 18 7 no 0.100 0 0
1 10 PHE QB 7 no 100.0 66.7 0.865 1.297 0.431 26 17 yes 0.907 0 8
1 12 LYS QB 16 no 100.0 99.8 0.422 0.423 0.001 20 6 no 0.062 0 0
1 12 LYS QD 41 no 46.7 97.4 0.013 0.013 0.000 16 9 no 0.343 0 0
1 12 LYS QE 18 no 66.7 61.8 0.217 0.350 0.134 20 14 yes 0.924 0 8
1 12 LYS QG 31 no 100.0 98.9 0.116 0.117 0.001 17 6 no 0.115 0 0
1 14 PHE QB 30 no 100.0 99.3 0.147 0.148 0.001 17 2 no 0.062 0 0
1 16 GLY QA 107 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 17 GLY QA 104 no 100.0 100.0 0.427 0.427 0.000 3 0 no 0.000 0 0
1 18 LEU QB 45 no 100.0 95.4 0.098 0.103 0.005 15 6 no 0.451 0 0
1 18 LEU QD 5 no 100.0 99.4 5.992 6.028 0.036 27 10 no 0.196 0 0
1 19 PRO QB 85 no 93.3 78.9 0.199 0.252 0.053 7 4 no 0.434 0 0
1 19 PRO QD 10 no 100.0 100.0 0.657 0.657 0.000 24 20 no 0.009 0 0
1 19 PRO QG 36 no 100.0 99.1 0.080 0.081 0.001 17 13 no 0.012 0 0
1 20 TYR QB 53 no 80.0 99.3 0.188 0.189 0.001 14 6 no 0.138 0 0
1 21 HIS QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 SER QB 80 no 100.0 100.0 0.300 0.300 0.000 9 1 no 0.000 0 0
1 24 ASP QB 79 no 100.0 100.0 0.164 0.164 0.000 9 1 no 0.000 0 0
1 25 LYS QB 38 no 100.0 99.9 0.277 0.277 0.000 16 7 no 0.049 0 0
1 25 LYS QD 120 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 25 LYS QG 95 no 46.7 100.0 0.009 0.009 0.000 5 1 no 0.000 0 0
1 27 LEU QB 13 no 100.0 99.8 0.886 0.888 0.002 22 7 no 0.000 0 0
1 27 LEU QD 3 no 100.0 100.0 8.602 8.602 0.000 28 8 no 0.000 0 0
1 29 GLU QB 32 no 60.0 35.3 0.613 1.735 1.122 17 7 yes 1.454 6 19
1 29 GLU QG 73 no 86.7 89.5 0.350 0.391 0.041 10 2 no 0.507 0 1
1 30 TYR QB 49 no 93.3 100.0 0.113 0.113 0.000 14 1 no 0.000 0 0
1 31 PHE QB 24 yes 100.0 99.9 4.113 4.115 0.002 18 1 no 0.126 0 0
1 32 GLU QB 57 no 20.0 29.3 0.040 0.138 0.097 13 6 no 0.850 0 3
1 32 GLU QG 60 yes 86.7 90.2 0.205 0.228 0.022 12 4 no 0.540 0 1
1 33 GLN QE 108 no 53.3 100.0 0.048 0.048 0.000 3 2 no 0.000 0 0
1 33 GLN QG 92 no 46.7 27.6 0.196 0.710 0.514 6 2 yes 1.157 4 8
1 34 PHE QB 15 no 100.0 14.1 0.106 0.752 0.647 20 5 yes 1.360 6 6
1 35 GLY QA 75 no 93.3 97.9 1.174 1.198 0.025 10 4 no 0.564 0 1
1 36 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 38 GLU QB 19 no 100.0 95.6 0.194 0.203 0.009 19 1 no 0.140 0 0
1 39 GLU QB 67 no 73.3 100.0 0.116 0.116 0.000 11 3 no 0.000 0 0
1 39 GLU QG 83 no 46.7 91.0 0.052 0.057 0.005 8 3 no 0.588 0 2
1 45 ASP QB 23 no 60.0 67.5 0.048 0.071 0.023 18 1 no 0.495 0 0
1 46 ARG QB 119 no 53.3 8.7 0.039 0.449 0.410 1 0 yes 1.033 1 7
1 46 ARG QG 125 no 53.3 53.3 0.179 0.335 0.156 1 1 no 0.499 0 0
1 47 ASN QB 56 no 73.3 71.5 0.391 0.548 0.156 13 5 yes 1.341 1 2
1 47 ASN QD 103 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 49 GLN QB 124 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 49 GLN QE 118 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 49 GLN QG 98 no 100.0 99.9 4.755 4.758 0.003 4 0 no 0.095 0 0
1 50 LYS QB 65 no 100.0 100.0 0.127 0.127 0.000 11 1 no 0.000 0 0
1 50 LYS QD 123 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 50 LYS QE 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 51 SER QB 28 no 86.7 56.7 0.000 0.001 0.000 18 7 no 0.043 0 0
1 52 ARG QB 27 yes 100.0 100.0 0.683 0.683 0.000 18 7 no 0.000 0 0
1 52 ARG QD 34 no 46.7 20.3 0.029 0.142 0.113 17 9 no 0.692 0 2
1 52 ARG QG 39 no 66.7 83.6 0.040 0.048 0.008 16 8 no 0.329 0 0
1 53 GLY QA 66 no 93.3 83.1 0.001 0.001 0.000 11 3 no 0.138 0 0
1 54 TYR QB 82 no 100.0 99.9 0.671 0.672 0.001 8 0 no 0.079 0 0
1 55 GLY QA 25 no 73.3 70.0 0.080 0.114 0.034 18 4 no 0.592 0 4
1 56 PHE QB 50 no 100.0 100.0 0.030 0.030 0.000 14 3 no 0.000 0 0
1 59 MET QB 4 no 100.0 84.9 1.132 1.333 0.201 28 15 no 0.663 0 7
1 59 MET QG 2 no 100.0 92.5 0.973 1.052 0.079 30 22 no 0.535 0 1
1 60 LYS QB 14 no 100.0 98.7 2.160 2.187 0.028 21 8 no 0.367 0 0
1 60 LYS QE 101 no 66.7 82.9 0.498 0.600 0.103 4 1 yes 1.132 1 1
1 60 LYS QG 116 no 53.3 100.0 0.037 0.037 0.000 2 2 no 0.000 0 0
1 61 ASP QB 46 no 40.0 46.6 0.052 0.112 0.060 15 7 no 0.367 0 0
1 62 ARG QB 84 no 80.0 83.9 0.121 0.145 0.023 8 7 no 0.000 0 0
1 62 ARG QD 59 no 60.0 1.0 0.004 0.428 0.424 13 12 yes 1.132 3 6
1 62 ARG QG 22 no 100.0 65.4 0.084 0.129 0.045 19 10 no 0.283 0 0
1 64 SER QB 11 no 100.0 98.9 0.399 0.404 0.005 23 11 no 0.183 0 0
1 66 GLU QB 62 no 73.3 25.2 0.008 0.033 0.024 12 7 no 0.605 0 1
1 66 GLU QG 21 no 46.7 21.9 0.373 1.707 1.334 19 10 yes 1.672 8 9
1 67 ARG QB 9 no 100.0 90.9 1.575 1.733 0.158 24 11 no 0.663 0 6
1 67 ARG QD 76 no 93.3 51.4 0.008 0.015 0.007 10 8 no 0.260 0 0
1 67 ARG QG 43 no 40.0 54.4 0.481 0.885 0.403 16 10 no 0.878 0 6
1 69 CYS QB 52 no 100.0 99.5 0.588 0.591 0.003 14 6 no 0.136 0 0
1 70 LYS QB 78 no 100.0 99.5 0.045 0.045 0.000 9 1 no 0.049 0 0
1 70 LYS QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 ASP QB 61 no 93.3 31.9 0.019 0.059 0.040 12 7 no 0.084 0 0
1 72 PRO QB 68 no 33.3 99.5 0.013 0.013 0.000 11 4 no 0.031 0 0
1 72 PRO QD 40 no 86.7 100.0 0.015 0.015 0.000 16 9 no 0.000 0 0
1 73 ASN QB 55 no 73.3 85.0 0.065 0.077 0.012 13 5 no 0.391 0 0
1 73 ASN QD 70 no 100.0 99.9 0.244 0.244 0.000 11 6 no 0.031 0 0
1 74 PRO QB 51 no 100.0 93.5 0.207 0.221 0.014 14 5 no 0.227 0 0
1 74 PRO QD 26 no 100.0 99.6 0.340 0.341 0.001 18 5 no 0.138 0 0
1 77 ASP QB 20 no 66.7 73.8 0.184 0.250 0.065 19 9 no 0.964 0 5
1 78 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 ARG QB 42 yes 100.0 94.1 0.229 0.244 0.014 16 10 no 0.227 0 0
1 79 ARG QD 54 no 100.0 0.0 0.000 0.000 0.000 14 10 no 0.009 0 0
1 79 ARG QG 69 no 53.3 100.0 0.207 0.207 0.000 11 5 no 0.000 0 0
1 80 LYS QB 94 no 100.0 100.0 0.377 0.377 0.000 5 0 no 0.000 0 0
1 80 LYS QD 109 no 93.3 98.6 0.733 0.743 0.010 3 3 no 0.391 0 0
1 80 LYS QE 122 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 80 LYS QG 106 no 6.7 100.0 0.061 0.061 0.000 3 1 no 0.000 0 0
1 82 ASN QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 ASN QD 117 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 84 ASN QB 35 no 100.0 100.0 1.158 1.158 0.000 17 11 no 0.028 0 0
1 84 ASN QD 58 no 100.0 100.0 0.083 0.083 0.000 13 7 no 0.000 0 0
1 85 LEU QB 17 no 100.0 100.0 0.418 0.418 0.000 20 9 no 0.000 0 0
1 85 LEU QD 1 no 100.0 100.0 10.207 10.209 0.003 43 21 no 0.085 0 0
1 87 TYR QB 12 no 100.0 99.9 0.163 0.163 0.000 22 6 no 0.038 0 0
1 88 LEU QB 44 no 100.0 100.0 0.079 0.079 0.000 15 6 no 0.000 0 0
1 88 LEU QD 6 no 100.0 99.8 10.257 10.274 0.017 27 15 no 0.170 0 0
1 89 GLY QA 91 no 100.0 99.5 0.805 0.809 0.004 6 2 no 0.129 0 0
1 91 LYS QB 63 no 100.0 99.9 1.465 1.466 0.001 12 9 no 0.113 0 0
1 91 LYS QE 121 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 91 LYS QG 105 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 92 PRO QB 48 no 100.0 99.6 0.048 0.048 0.000 15 10 no 0.056 0 0
1 92 PRO QD 47 no 93.3 96.8 0.861 0.890 0.029 15 10 no 0.641 0 1
1 92 PRO QG 93 no 100.0 98.5 0.253 0.257 0.004 6 5 no 0.129 0 0
1 93 ARG QB 114 no 6.7 47.9 0.000 0.000 0.000 2 1 no 0.056 0 0
1 95 ASN QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 GLN QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 1 DG Q5' 86 no 86.7 95.3 1.035 1.086 0.051 6 0 no 0.517 0 2
2 2 DG Q2' 81 no 100.0 99.7 0.162 0.163 0.001 9 2 no 0.075 0 0
2 3 DT Q2' 77 no 100.0 99.9 2.729 2.731 0.002 9 0 no 0.093 0 0
2 3 DT Q5' 102 no 100.0 99.9 1.090 1.091 0.001 4 2 no 0.075 0 0
2 4 DG Q2' 72 no 100.0 99.3 0.569 0.573 0.004 10 2 no 0.129 0 0
2 5 DT Q2' 71 no 100.0 99.8 0.449 0.450 0.001 10 0 no 0.076 0 0
2 6 DG Q2' 37 no 100.0 89.7 2.778 3.096 0.317 16 4 no 0.000 0 0
2 6 DG Q5' 8 no 100.0 99.5 3.184 3.202 0.018 25 3 no 0.191 0 0
2 7 DC Q2' 64 no 100.0 99.9 1.701 1.702 0.001 11 1 no 0.105 0 0
stop_
save_
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