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 |
|
|
548837 |
2lw1   |
17989 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lw1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 107
_Stereo_assign_list.Swap_count 27
_Stereo_assign_list.Swap_percentage 25.2
_Stereo_assign_list.Deassign_count 22
_Stereo_assign_list.Deassign_percentage 20.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 36.977
_Stereo_assign_list.Total_e_high_states 319.346
_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 5 LYS QB 102 no 15.0 87.3 0.000 0.000 0.000 3 3 no 0.020 0 0
1 5 LYS QG 93 no 55.0 19.8 0.000 0.001 0.001 9 7 no 0.000 0 0
1 7 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 VAL QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LYS QB 81 no 65.0 26.1 0.009 0.035 0.026 12 10 no 0.260 0 0
1 10 LYS QG 88 no 50.0 10.2 0.000 0.001 0.001 11 10 no 0.000 0 0
1 11 ARG QB 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 LYS QB 100 no 95.0 0.1 0.000 0.001 0.001 5 4 no 0.103 0 0
1 15 LYS QG 87 no 60.0 16.2 0.049 0.302 0.253 11 9 yes 1.227 2 5
1 16 LEU QD 27 no 85.0 77.8 7.731 9.938 2.207 25 16 yes 2.589 13 21
1 17 SER QB 64 yes 90.0 23.8 0.299 1.253 0.954 15 5 yes 1.008 3 18
1 18 TYR QB 90 no 45.0 36.3 0.040 0.109 0.070 10 1 no 0.655 0 2
1 19 LYS QB 61 no 55.0 2.7 0.029 1.061 1.033 16 9 no 0.260 0 0
1 19 LYS QG 40 no 55.0 0.1 0.001 0.448 0.447 21 14 no 0.188 0 0
1 20 LEU QB 24 yes 95.0 98.1 0.446 0.455 0.009 27 18 no 0.188 0 0
1 20 LEU QD 5 no 70.0 67.4 11.135 16.531 5.396 48 32 yes 2.389 30 42
1 21 GLN QB 97 yes 80.0 88.2 1.174 1.331 0.157 7 5 no 0.185 0 0
1 21 GLN QG 49 yes 100.0 40.4 0.469 1.161 0.692 19 9 no 0.614 0 1
1 22 ARG QD 44 no 55.0 26.0 0.972 3.732 2.760 19 6 yes 1.465 13 27
1 23 GLU QB 43 no 65.0 8.5 0.114 1.335 1.222 20 15 yes 0.969 0 14
1 23 GLU QG 57 no 90.0 24.7 0.093 0.379 0.285 17 12 no 0.300 0 0
1 24 LEU QB 56 no 100.0 96.8 1.837 1.897 0.061 17 10 no 0.309 0 0
1 24 LEU QD 11 no 95.0 95.3 10.898 11.438 0.540 42 29 yes 1.962 4 4
1 25 GLU QB 63 yes 85.0 46.7 0.458 0.981 0.523 16 12 no 0.364 0 0
1 25 GLU QG 96 no 65.0 62.2 0.065 0.104 0.039 7 1 no 0.758 0 3
1 26 GLN QB 76 no 70.0 70.1 0.137 0.196 0.059 13 10 no 0.654 0 5
1 26 GLN QG 86 no 50.0 80.3 0.391 0.487 0.096 11 8 yes 1.126 2 7
1 27 LEU QB 18 yes 100.0 82.5 2.285 2.769 0.485 29 17 yes 1.319 3 7
1 27 LEU QD 9 no 90.0 86.2 15.772 18.290 2.517 45 30 yes 1.732 11 19
1 28 PRO QB 70 yes 100.0 99.9 1.211 1.212 0.001 14 9 no 0.000 0 0
1 28 PRO QD 21 yes 100.0 97.8 2.615 2.674 0.059 28 17 no 0.057 0 0
1 28 PRO QG 52 yes 100.0 89.6 0.586 0.654 0.068 19 17 no 0.067 0 0
1 29 GLN QB 85 no 100.0 98.6 0.499 0.506 0.007 11 7 no 0.167 0 0
1 29 GLN QG 104 no 15.0 74.2 0.001 0.001 0.000 2 2 no 0.076 0 0
1 30 LEU QB 22 no 100.0 78.5 1.315 1.675 0.360 28 19 no 0.141 0 0
1 30 LEU QD 14 no 100.0 99.6 10.014 10.049 0.036 36 26 no 0.199 0 0
1 31 LEU QB 58 yes 100.0 93.0 0.138 0.148 0.010 16 6 no 0.000 0 0
1 31 LEU QD 2 no 100.0 87.4 27.786 31.790 4.004 55 29 yes 1.133 1 3
1 32 GLU QG 59 yes 100.0 98.9 0.670 0.678 0.008 16 7 no 0.122 0 0
1 33 ASP QB 28 no 100.0 98.4 4.724 4.801 0.077 24 8 no 0.215 0 0
1 34 LEU QB 31 no 85.0 89.8 0.011 0.013 0.001 24 17 no 0.136 0 0
1 34 LEU QD 3 no 100.0 98.0 22.650 23.111 0.461 54 39 yes 1.901 2 2
1 35 GLU QB 55 yes 100.0 96.3 0.282 0.293 0.011 18 15 no 0.122 0 0
1 35 GLU QG 37 yes 90.0 73.8 1.782 2.415 0.633 22 20 yes 1.826 3 4
1 37 LYS QG 48 no 100.0 86.9 0.034 0.039 0.005 19 8 no 0.060 0 0
1 38 LEU QB 50 no 100.0 97.0 0.219 0.226 0.007 19 11 no 0.028 0 0
1 38 LEU QD 4 no 100.0 99.2 12.965 13.075 0.111 52 38 no 0.206 0 0
1 39 GLU QB 94 no 60.0 54.9 0.177 0.322 0.145 8 4 yes 0.681 0 12
1 39 GLU QG 84 no 80.0 72.2 0.054 0.075 0.021 11 4 no 0.568 0 1
1 41 LEU QB 23 yes 100.0 29.4 0.200 0.680 0.480 27 15 no 0.070 0 0
1 41 LEU QD 1 no 100.0 99.8 16.244 16.271 0.027 68 47 no 0.206 0 0
1 42 GLN QB 60 no 100.0 88.5 0.004 0.004 0.000 16 9 no 0.104 0 0
1 42 GLN QG 51 no 100.0 99.3 1.338 1.348 0.010 19 14 no 0.146 0 0
1 44 GLN QB 62 no 50.0 58.5 0.115 0.196 0.081 16 12 no 0.460 0 0
1 44 GLN QG 32 no 100.0 98.4 1.245 1.264 0.020 24 18 no 0.228 0 0
1 45 VAL QG 10 no 100.0 99.9 27.114 27.140 0.026 44 19 no 0.217 0 0
1 50 PHE QB 39 no 100.0 99.9 1.137 1.139 0.001 21 4 no 0.066 0 0
1 51 PHE QB 83 no 100.0 95.7 0.268 0.280 0.012 11 3 no 0.166 0 0
1 53 GLN QB 34 no 100.0 93.7 0.756 0.806 0.051 23 13 no 0.201 0 0
1 53 GLN QG 36 no 60.0 43.4 0.586 1.350 0.764 22 12 yes 1.035 1 25
1 54 PRO QB 80 no 100.0 95.0 0.602 0.633 0.032 12 7 no 0.616 0 1
1 54 PRO QD 17 no 85.0 63.3 0.311 0.490 0.180 30 20 no 0.639 0 7
1 54 PRO QG 95 no 30.0 62.8 0.028 0.045 0.017 8 5 no 0.433 0 0
1 55 HIS QB 72 yes 100.0 99.3 3.319 3.344 0.025 13 1 no 0.256 0 0
1 57 GLN QG 42 no 80.0 85.6 0.344 0.401 0.058 20 10 no 0.462 0 0
1 59 GLN QE 107 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 60 LYS QB 65 no 5.0 16.7 0.009 0.056 0.047 15 6 no 0.285 0 0
1 60 LYS QD 79 yes 90.0 83.6 1.290 1.543 0.253 12 7 yes 1.564 2 2
1 60 LYS QG 66 no 95.0 57.2 0.027 0.047 0.020 15 8 no 0.264 0 0
1 61 VAL QG 8 no 100.0 90.4 12.426 13.750 1.324 45 22 no 0.123 0 0
1 62 LEU QB 26 yes 100.0 84.3 0.256 0.304 0.048 25 12 no 0.285 0 0
1 62 LEU QD 6 no 100.0 100.0 14.449 14.451 0.002 47 16 no 0.080 0 0
1 64 ASP QB 47 yes 100.0 99.8 1.210 1.212 0.002 19 8 no 0.168 0 0
1 65 MET QB 15 no 100.0 92.1 0.229 0.248 0.020 32 22 no 0.217 0 0
1 65 MET QG 13 no 100.0 95.2 0.757 0.796 0.039 38 26 no 0.259 0 0
1 69 GLU QB 71 no 100.0 99.8 0.360 0.360 0.001 14 11 no 0.062 0 0
1 69 GLU QG 33 yes 100.0 100.0 0.499 0.499 0.000 24 19 no 0.028 0 0
1 70 GLN QG 91 no 100.0 74.8 0.009 0.011 0.003 10 4 no 0.272 0 0
1 71 GLU QB 41 no 100.0 97.5 0.338 0.346 0.008 21 15 no 0.075 0 0
1 71 GLU QG 38 yes 85.0 66.8 0.832 1.247 0.415 22 21 no 0.995 0 2
1 72 LEU QB 20 no 95.0 81.6 0.027 0.033 0.006 28 14 no 0.219 0 0
1 72 LEU QD 7 yes 95.0 95.1 8.906 9.367 0.462 46 35 yes 1.290 1 1
1 73 GLU QB 82 no 70.0 30.0 0.190 0.635 0.444 12 11 yes 0.744 0 14
1 73 GLU QG 67 yes 100.0 90.5 0.645 0.713 0.068 15 9 no 0.200 0 0
1 74 GLN QB 99 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.056 0 0
1 74 GLN QG 78 no 40.0 58.5 0.099 0.169 0.070 12 7 no 0.642 0 1
1 76 PHE QB 19 no 100.0 31.3 1.065 3.402 2.337 28 14 yes 1.450 23 32
1 77 GLU QB 69 no 70.0 35.7 0.119 0.333 0.214 14 9 no 0.357 0 0
1 77 GLU QG 75 no 60.0 85.7 1.660 1.937 0.276 13 8 yes 0.941 0 18
1 78 ARG QB 25 no 75.0 25.7 0.049 0.190 0.142 26 19 no 0.578 0 7
1 78 ARG QD 54 yes 85.0 26.5 0.216 0.815 0.600 18 13 yes 1.060 2 3
1 78 ARG QG 35 yes 90.0 95.4 0.252 0.264 0.012 23 16 no 0.384 0 0
1 79 TRP QB 16 no 100.0 95.4 2.990 3.135 0.145 30 15 no 0.170 0 0
1 80 GLU QB 73 no 100.0 100.0 0.865 0.865 0.000 13 6 no 0.058 0 0
1 80 GLU QG 46 no 100.0 93.0 2.620 2.816 0.197 19 8 no 0.578 0 7
1 81 TYR QB 92 yes 100.0 99.2 0.139 0.140 0.001 10 6 no 0.000 0 0
1 82 LEU QB 53 yes 100.0 97.9 0.559 0.571 0.012 18 7 no 0.173 0 0
1 82 LEU QD 12 no 100.0 99.5 17.299 17.377 0.078 41 28 no 0.143 0 0
1 83 GLU QB 77 no 70.0 75.4 0.020 0.026 0.006 12 5 no 0.078 0 0
1 83 GLU QG 45 no 100.0 97.8 0.157 0.160 0.003 19 8 no 0.078 0 0
1 85 LEU QB 29 yes 100.0 49.7 0.901 1.812 0.911 24 11 no 0.064 0 0
1 85 LEU QD 30 no 100.0 94.2 13.614 14.459 0.845 24 12 no 0.163 0 0
1 86 LYS QB 74 no 65.0 3.4 0.000 0.003 0.003 13 8 no 0.110 0 0
1 86 LYS QG 68 no 50.0 1.9 0.006 0.327 0.321 14 6 yes 1.541 2 6
1 87 ASN QB 89 no 90.0 99.8 0.645 0.646 0.001 10 0 no 0.079 0 0
1 87 ASN QD 106 no 90.0 100.0 0.892 0.892 0.000 1 0 no 0.008 0 0
1 88 GLY QA 105 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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