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 |
|
|
399963 |
1uht   |
10067 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1uht
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 124
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.6
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 7.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 33.345
_Stereo_assign_list.Total_e_high_states 413.580
_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 8 MET QB 124 no 75.0 63.3 0.004 0.007 0.003 1 1 no 0.140 0 0
1 8 MET QG 121 no 70.0 54.3 0.004 0.007 0.003 2 1 no 0.140 0 0
1 9 VAL QG 81 no 100.0 99.9 2.503 2.507 0.003 8 0 no 0.067 0 0
1 11 PRO QB 55 no 100.0 99.7 0.770 0.772 0.003 11 0 no 0.093 0 0
1 11 PRO QD 80 no 100.0 99.9 0.673 0.674 0.001 8 0 no 0.056 0 0
1 11 PRO QG 79 no 100.0 99.9 3.493 3.495 0.002 8 0 no 0.080 0 0
1 13 LEU QD 1 no 55.0 20.5 3.672 17.885 14.213 33 5 yes 2.505 131 184
1 14 ARG QB 20 no 100.0 95.4 0.702 0.736 0.034 18 10 no 0.042 0 0
1 14 ARG QD 69 no 85.0 52.6 1.072 2.037 0.965 10 6 no 0.494 0 0
1 14 ARG QG 63 no 80.0 96.9 0.154 0.159 0.005 10 2 no 0.172 0 0
1 15 LEU QB 65 no 100.0 100.0 0.471 0.471 0.000 10 4 no 0.020 0 0
1 15 LEU QD 14 no 100.0 95.4 17.488 18.333 0.845 20 6 no 0.058 0 0
1 17 PHE QB 57 no 100.0 100.0 0.660 0.660 0.000 11 2 no 0.000 0 0
1 18 VAL QG 10 no 100.0 100.0 19.609 19.609 0.000 22 5 no 0.031 0 0
1 19 LYS QB 37 no 100.0 100.0 4.011 4.011 0.000 14 5 no 0.048 0 0
1 19 LYS QD 111 no 95.0 100.0 0.193 0.193 0.000 4 1 no 0.031 0 0
1 19 LYS QE 119 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 20 GLY QA 67 no 100.0 100.0 3.654 3.654 0.000 10 5 no 0.016 0 0
1 21 PRO QB 110 no 100.0 100.0 0.210 0.210 0.000 4 0 no 0.001 0 0
1 21 PRO QD 40 no 100.0 100.0 0.259 0.259 0.000 14 7 no 0.025 0 0
1 21 PRO QG 75 no 100.0 100.0 0.200 0.200 0.000 9 4 no 0.008 0 0
1 22 ARG QB 66 no 95.0 99.9 0.689 0.689 0.000 10 5 no 0.079 0 0
1 22 ARG QD 58 no 85.0 84.7 0.372 0.440 0.067 11 4 no 0.868 0 2
1 22 ARG QG 109 no 50.0 74.9 0.022 0.030 0.007 4 0 no 0.251 0 0
1 23 GLU QB 59 no 95.0 91.7 0.016 0.018 0.001 10 0 no 0.068 0 0
1 24 GLY QA 103 no 100.0 90.1 0.469 0.521 0.052 5 0 no 0.245 0 0
1 25 ASP QB 21 no 100.0 100.0 2.139 2.139 0.000 17 7 no 0.040 0 0
1 27 LEU QB 62 no 80.0 80.6 0.000 0.001 0.000 10 2 no 0.049 0 0
1 27 LEU QD 6 no 100.0 100.0 11.954 11.955 0.001 23 5 no 0.030 0 0
1 29 TYR QB 18 no 100.0 82.3 3.153 3.829 0.677 18 3 no 0.029 0 0
1 30 LYS QB 100 no 65.0 61.7 0.930 1.506 0.577 6 3 no 0.982 0 19
1 31 PRO QB 98 no 100.0 99.9 0.034 0.034 0.000 6 0 no 0.235 0 0
1 31 PRO QD 64 no 100.0 65.5 0.526 0.803 0.277 10 3 no 0.763 0 12
1 31 PRO QG 97 no 100.0 99.5 0.378 0.380 0.002 6 0 no 0.068 0 0
1 32 GLY QA 120 no 15.0 100.0 0.001 0.001 0.000 2 1 no 0.000 0 0
1 35 ILE QG 35 no 100.0 99.2 0.812 0.818 0.006 14 4 no 0.257 0 0
1 36 ARG QB 78 no 100.0 99.0 0.003 0.003 0.000 8 0 no 0.164 0 0
1 36 ARG QG 70 no 85.0 91.8 0.005 0.006 0.000 9 0 no 0.201 0 0
1 38 GLY QA 24 no 100.0 100.0 1.780 1.780 0.000 16 4 no 0.018 0 0
1 39 ARG QB 34 no 100.0 99.9 0.475 0.475 0.000 14 2 no 0.036 0 0
1 39 ARG QD 61 no 100.0 100.0 1.837 1.837 0.000 10 2 no 0.045 0 0
1 39 ARG QG 54 no 100.0 99.9 4.209 4.211 0.002 11 0 no 0.106 0 0
1 40 ILE QG 44 no 100.0 100.0 1.815 1.816 0.001 13 4 no 0.094 0 0
1 41 VAL QG 88 no 100.0 99.7 3.461 3.473 0.012 7 0 no 0.122 0 0
1 42 ARG QG 96 no 15.0 23.5 0.001 0.004 0.003 6 0 no 0.159 0 0
1 44 ASN QB 56 no 100.0 100.0 0.888 0.888 0.000 11 2 no 0.020 0 0
1 44 ASN QD 28 no 100.0 99.9 0.604 0.605 0.001 16 8 no 0.094 0 0
1 45 GLU QB 50 no 65.0 100.0 0.084 0.084 0.000 12 2 no 0.000 0 0
1 45 GLU QG 49 no 60.0 31.2 0.051 0.165 0.114 12 1 no 0.545 0 8
1 46 ILE QG 60 no 100.0 100.0 0.608 0.608 0.000 10 2 no 0.012 0 0
1 48 ILE QG 42 no 100.0 100.0 1.414 1.415 0.001 13 2 no 0.061 0 0
1 49 LYS QB 108 no 100.0 100.0 1.132 1.132 0.000 4 0 no 0.069 0 0
1 50 ASP QB 9 no 100.0 100.0 1.318 1.318 0.000 23 9 no 0.025 0 0
1 52 GLY QA 41 no 100.0 100.0 1.100 1.100 0.000 14 11 no 0.025 0 0
1 53 ILE QG 39 no 100.0 100.0 0.317 0.317 0.000 14 7 no 0.000 0 0
1 54 SER QB 83 no 45.0 18.3 0.074 0.407 0.332 8 3 no 0.398 0 0
1 56 LYS QD 114 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.015 0 0
1 56 LYS QG 82 no 75.0 59.7 0.259 0.434 0.175 8 1 no 0.970 0 4
1 57 HIS QB 27 no 100.0 91.2 2.770 3.036 0.266 16 8 yes 0.730 0 10
1 58 LEU QB 36 no 100.0 99.6 0.162 0.163 0.001 14 5 no 0.055 0 0
1 58 LEU QD 4 no 100.0 100.0 13.503 13.505 0.002 26 9 no 0.093 0 0
1 59 ARG QB 73 no 100.0 100.0 0.971 0.971 0.000 9 3 no 0.043 0 0
1 60 ILE QG 87 no 100.0 100.0 0.119 0.119 0.000 7 0 no 0.005 0 0
1 61 GLU QB 72 no 100.0 100.0 0.377 0.377 0.000 9 2 no 0.000 0 0
1 61 GLU QG 71 no 100.0 99.8 0.160 0.161 0.000 9 2 no 0.044 0 0
1 62 SER QB 32 no 80.0 91.0 0.049 0.054 0.005 14 1 no 0.159 0 0
1 65 GLY QA 118 no 50.0 100.0 0.020 0.020 0.000 2 0 no 0.000 0 0
1 66 ASN QB 85 no 100.0 99.6 0.132 0.133 0.001 8 4 no 0.043 0 0
1 66 ASN QD 116 no 100.0 100.0 1.140 1.140 0.000 3 3 no 0.000 0 0
1 68 VAL QG 8 no 100.0 99.3 32.935 33.176 0.241 23 8 yes 1.156 2 5
1 69 ILE QG 107 no 95.0 96.6 0.036 0.038 0.001 4 0 no 0.063 0 0
1 70 GLN QE 113 no 50.0 89.7 0.475 0.529 0.054 4 2 no 0.146 0 0
1 70 GLN QG 46 no 100.0 88.8 3.101 3.491 0.390 13 5 yes 1.316 4 5
1 71 ASP QB 30 no 90.0 84.0 1.365 1.625 0.260 15 6 yes 1.537 2 4
1 72 LEU QB 94 no 100.0 100.0 2.054 2.054 0.000 7 4 no 0.003 0 0
1 72 LEU QD 5 no 100.0 100.0 13.245 13.250 0.005 25 10 no 0.114 0 0
1 73 GLY QA 84 no 65.0 12.0 0.024 0.200 0.176 8 4 no 0.169 0 0
1 74 SER QB 102 no 50.0 92.0 0.153 0.166 0.013 5 0 yes 1.003 1 5
1 76 ASN QB 122 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 76 ASN QD 95 no 100.0 99.8 0.165 0.165 0.000 7 6 no 0.064 0 0
1 77 GLY QA 117 no 95.0 9.1 0.000 0.004 0.004 2 0 no 0.271 0 0
1 79 LEU QB 68 no 95.0 40.0 0.005 0.013 0.008 10 6 no 0.401 0 0
1 79 LEU QD 7 no 100.0 99.9 21.030 21.047 0.016 23 6 no 0.149 0 0
1 80 LEU QB 77 no 100.0 100.0 2.297 2.297 0.000 9 6 no 0.018 0 0
1 80 LEU QD 11 no 100.0 100.0 22.997 23.003 0.006 22 8 no 0.324 0 0
1 81 ASN QB 90 no 100.0 99.8 0.827 0.829 0.002 7 2 no 0.196 0 0
1 81 ASN QD 76 no 100.0 99.8 1.501 1.504 0.003 9 5 no 0.196 0 0
1 82 SER QB 123 no 95.0 58.8 0.000 0.000 0.000 1 0 no 0.042 0 0
1 83 ASN QB 74 no 75.0 57.5 0.046 0.080 0.034 9 4 no 0.315 0 0
1 83 ASN QD 115 no 80.0 97.0 0.684 0.705 0.021 3 2 no 0.315 0 0
1 85 LEU QB 31 no 100.0 99.7 0.376 0.377 0.001 15 8 no 0.138 0 0
1 85 LEU QD 17 no 100.0 99.7 14.320 14.362 0.042 19 8 no 0.664 0 2
1 86 ASP QB 51 yes 100.0 100.0 0.863 0.864 0.000 12 3 no 0.042 0 0
1 87 PRO QB 93 yes 100.0 99.4 0.234 0.235 0.001 7 4 no 0.169 0 0
1 87 PRO QD 92 no 100.0 100.0 0.059 0.059 0.000 7 3 no 0.005 0 0
1 88 GLU QB 106 no 90.0 100.0 0.063 0.063 0.000 4 0 no 0.010 0 0
1 88 GLU QG 105 no 100.0 100.0 0.224 0.224 0.000 4 0 no 0.003 0 0
1 90 SER QB 89 no 75.0 69.8 2.582 3.698 1.116 7 2 yes 1.314 6 25
1 92 ASN QD 101 no 100.0 100.0 0.003 0.003 0.000 5 0 no 0.218 0 0
1 93 LEU QB 47 no 100.0 100.0 0.195 0.195 0.000 13 6 no 0.000 0 0
1 93 LEU QD 12 no 100.0 100.0 17.163 17.164 0.001 22 9 no 0.137 0 0
1 94 GLY QA 86 no 100.0 99.8 0.077 0.077 0.000 7 0 no 0.025 0 0
1 95 ASP QB 53 no 85.0 1.2 0.001 0.057 0.056 11 0 no 0.561 0 3
1 96 GLY QA 112 no 100.0 22.6 0.383 1.692 1.308 4 2 no 0.056 0 0
1 97 ASP QB 15 no 95.0 97.6 1.267 1.298 0.031 20 9 no 0.452 0 0
1 98 VAL QG 13 no 100.0 100.0 23.071 23.072 0.001 21 4 no 0.082 0 0
1 99 ILE QG 91 no 100.0 100.0 0.659 0.659 0.000 7 3 no 0.000 0 0
1 100 LYS QB 52 no 100.0 94.4 0.135 0.143 0.008 12 4 no 0.401 0 0
1 100 LYS QG 33 no 100.0 99.8 0.559 0.560 0.001 14 2 no 0.048 0 0
1 101 LEU QB 45 no 30.0 100.0 0.030 0.030 0.000 13 5 no 0.000 0 0
1 101 LEU QD 3 no 100.0 100.0 31.176 31.177 0.002 27 10 no 0.054 0 0
1 102 GLY QA 38 no 100.0 100.0 0.844 0.844 0.000 14 7 no 0.029 0 0
1 103 GLU QB 48 no 100.0 100.0 0.574 0.574 0.000 12 0 no 0.006 0 0
1 103 GLU QG 43 no 85.0 99.8 0.276 0.277 0.001 13 4 no 0.095 0 0
1 104 TYR QB 99 no 100.0 100.0 0.116 0.116 0.000 6 2 no 0.016 0 0
1 106 SER QB 19 no 100.0 100.0 3.527 3.528 0.001 18 7 no 0.052 0 0
1 107 ILE QG 23 no 100.0 100.0 0.331 0.331 0.000 16 1 no 0.000 0 0
1 108 LEU QB 25 no 60.0 36.4 0.130 0.359 0.228 16 5 no 0.740 0 8
1 108 LEU QD 22 no 60.0 9.9 0.702 7.066 6.365 17 9 yes 2.172 45 63
1 109 VAL QG 2 no 100.0 97.5 31.887 32.713 0.827 32 12 no 0.452 0 0
1 110 ASN QB 26 no 100.0 38.5 0.596 1.549 0.952 16 8 no 0.061 0 0
1 110 ASN QD 29 no 100.0 96.3 0.710 0.738 0.028 15 4 no 0.078 0 0
1 112 VAL QG 16 no 75.0 89.9 22.024 24.500 2.477 19 6 yes 1.871 18 29
1 114 GLY QA 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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