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 |
|
|
450774 |
2rmn   |
11012 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rmn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 90
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 3.3
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 13.3
_Stereo_assign_list.Model_count 21
_Stereo_assign_list.Total_e_low_states 11.779
_Stereo_assign_list.Total_e_high_states 197.653
_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 17 ASN QB 78 no 100.0 100.0 0.134 0.134 0.000 1 0 no 0.000 0 0
1 20 TYR QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 20 TYR QD 90 no 66.7 32.3 0.184 0.569 0.385 1 1 yes 1.268 3 5
1 21 PRO QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 24 HIS QB 41 no 100.0 100.0 3.946 3.947 0.001 2 0 no 0.049 0 0
1 25 SER QB 7 no 100.0 100.0 1.739 1.739 0.001 8 6 no 0.041 0 0
1 26 PHE QB 31 no 100.0 70.3 0.524 0.745 0.222 3 3 no 0.538 0 7
1 26 PHE QD 52 no 95.2 90.7 7.052 7.774 0.722 2 2 yes 2.711 5 6
1 27 ASP QB 77 no 100.0 99.9 2.359 2.361 0.002 1 0 no 0.054 0 0
1 28 VAL QG 5 no 100.0 100.0 2.268 2.268 0.000 9 1 no 0.000 0 0
1 41 TRP QB 24 no 100.0 84.2 1.232 1.463 0.231 3 0 no 0.438 0 0
1 43 TYR QD 76 no 81.0 79.2 4.664 5.885 1.222 1 0 yes 2.571 4 4
1 43 TYR QE 75 no 81.0 81.5 2.389 2.932 0.542 1 0 yes 1.739 4 4
1 47 LEU QD 74 no 100.0 100.0 1.392 1.392 0.000 1 0 no 0.000 0 0
1 49 LYS QB 73 no 100.0 100.0 1.203 1.203 0.000 1 0 no 0.035 0 0
1 51 TYR QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 CYS QB 72 no 100.0 97.5 0.287 0.294 0.007 1 0 no 0.093 0 0
1 53 GLN QG 51 no 85.7 100.0 0.199 0.199 0.000 2 2 no 0.000 0 0
1 59 PRO QB 89 yes 100.0 100.0 0.190 0.190 0.000 1 1 no 0.000 0 0
1 59 PRO QD 71 no 81.0 99.5 0.065 0.065 0.000 1 0 no 0.052 0 0
1 64 VAL QG 4 no 100.0 98.6 10.573 10.725 0.153 10 6 yes 1.790 1 1
1 65 MET QB 50 no 100.0 100.0 3.301 3.302 0.001 2 2 no 0.041 0 0
1 65 MET QG 19 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 67 PRO QB 88 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 67 PRO QG 70 no 100.0 99.4 0.147 0.148 0.001 1 0 no 0.037 0 0
1 68 PRO QB 87 yes 100.0 40.7 0.212 0.520 0.308 1 1 yes 0.750 0 16
1 68 PRO QD 18 no 100.0 100.0 1.791 1.791 0.000 4 3 no 0.000 0 0
1 69 PRO QB 17 no 100.0 47.2 0.167 0.354 0.187 4 0 no 0.546 0 4
1 69 PRO QD 30 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 69 PRO QG 12 no 100.0 75.6 0.632 0.837 0.204 6 3 no 0.462 0 0
1 71 GLY QA 69 no 100.0 100.0 0.046 0.046 0.000 1 0 no 0.000 0 0
1 73 VAL QG 8 no 100.0 100.0 4.737 4.737 0.000 7 2 no 0.000 0 0
1 74 ILE QG 28 no 100.0 100.0 1.071 1.071 0.000 3 1 no 0.021 0 0
1 77 MET QB 68 no 100.0 100.0 0.338 0.338 0.000 1 0 no 0.000 0 0
1 78 PRO QB 39 no 100.0 100.0 0.084 0.084 0.000 2 0 no 0.000 0 0
1 78 PRO QG 86 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 79 VAL QG 27 no 100.0 100.0 6.218 6.218 0.000 3 1 no 0.000 0 0
1 80 TYR QB 16 no 76.2 99.6 0.006 0.006 0.000 4 0 no 0.015 0 0
1 86 VAL QG 23 no 100.0 100.0 0.462 0.462 0.000 3 0 no 0.000 0 0
1 89 VAL QG 11 no 100.0 97.9 0.455 0.465 0.010 6 1 no 0.350 0 0
1 90 VAL QG 22 no 100.0 99.1 5.494 5.543 0.049 3 0 no 0.391 0 0
1 97 GLU QB 67 no 100.0 100.0 2.100 2.101 0.000 1 0 no 0.050 0 0
1 109 PRO QD 38 no 9.5 100.0 0.004 0.004 0.000 2 0 no 0.000 0 0
1 113 LEU QD 47 no 100.0 100.0 6.123 6.123 0.000 2 1 no 0.000 0 0
1 116 VAL QG 1 no 100.0 54.2 2.867 5.287 2.419 14 5 yes 1.079 21 56
1 117 GLU QB 66 no 100.0 100.0 2.049 2.050 0.001 1 0 no 0.052 0 0
1 119 ASN QB 15 no 100.0 75.7 0.742 0.980 0.238 5 2 no 0.502 0 2
1 125 VAL QG 65 no 100.0 100.0 2.191 2.191 0.000 1 0 no 0.000 0 0
1 127 ASP QB 14 no 100.0 100.0 2.507 2.508 0.001 5 0 no 0.049 0 0
1 131 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 132 ARG QB 64 no 100.0 99.7 1.359 1.364 0.004 1 0 no 0.104 0 0
1 135 VAL QG 6 no 100.0 95.3 2.308 2.421 0.113 8 1 no 0.495 0 0
1 136 LEU QB 46 no 100.0 99.8 3.290 3.297 0.007 2 1 no 0.100 0 0
1 137 VAL QG 10 no 100.0 86.6 6.000 6.927 0.928 6 1 yes 1.083 8 21
1 138 PRO QD 63 no 100.0 100.0 1.811 1.811 0.000 1 0 no 0.009 0 0
1 139 TYR QB 29 yes 100.0 66.5 0.315 0.474 0.159 3 2 no 0.419 0 0
1 142 PRO QD 84 no 85.7 100.0 0.084 0.084 0.000 1 1 no 0.000 0 0
1 144 VAL QG 62 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 148 PHE QB 37 no 100.0 99.9 3.076 3.078 0.002 2 0 no 0.101 0 0
1 151 VAL QG 9 no 100.0 46.9 1.351 2.884 1.532 6 0 yes 1.256 21 21
1 152 LEU QB 61 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.053 0 0
1 152 LEU QD 45 no 100.0 89.6 1.637 1.827 0.190 2 1 no 0.000 0 0
1 153 TYR QB 36 no 100.0 96.8 0.402 0.416 0.013 2 0 no 0.136 0 0
1 153 TYR QD 44 no 100.0 98.5 18.055 18.325 0.270 2 1 yes 0.757 0 21
1 153 TYR QE 49 no 100.0 99.9 22.639 22.663 0.024 2 2 no 0.275 0 0
1 154 ASN QD 13 no 100.0 99.7 2.193 2.199 0.006 5 0 no 0.099 0 0
1 158 ASN QB 60 no 100.0 100.0 0.939 0.939 0.000 1 0 no 0.000 0 0
1 158 ASN QD 26 no 100.0 100.0 1.718 1.718 0.000 3 1 no 0.025 0 0
1 161 CYS QB 83 no 100.0 100.0 1.744 1.744 0.000 1 1 no 0.025 0 0
1 164 GLY QA 59 no 100.0 100.0 0.832 0.832 0.000 1 0 no 0.000 0 0
1 165 MET QG 58 no 100.0 99.9 0.533 0.534 0.001 1 0 no 0.040 0 0
1 166 ASN QB 35 no 95.2 99.6 0.075 0.076 0.000 2 0 no 0.035 0 0
1 171 LEU QB 82 no 100.0 100.0 0.205 0.205 0.000 1 1 no 0.000 0 0
1 171 LEU QD 57 no 100.0 37.8 0.175 0.462 0.288 1 0 yes 0.550 0 21
1 174 VAL QG 25 no 100.0 100.0 0.830 0.830 0.000 3 1 no 0.000 0 0
1 176 LEU QD 3 no 100.0 89.1 5.675 6.370 0.695 10 6 no 0.538 0 7
1 177 GLU QB 81 no 85.7 100.0 0.008 0.008 0.000 1 1 no 0.000 0 0
1 184 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 184 LEU QD 2 no 95.2 59.1 0.837 1.416 0.579 12 6 yes 0.714 0 14
1 186 ARG QB 56 no 100.0 100.0 0.927 0.927 0.000 1 0 no 0.000 0 0
1 188 CYS QB 55 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 189 PHE QE 79 no 100.0 99.9 8.406 8.415 0.009 1 1 no 0.119 0 0
1 192 ARG QB 34 no 100.0 99.9 4.288 4.294 0.006 2 0 no 0.090 0 0
1 196 CYS QB 33 no 100.0 99.6 3.259 3.271 0.012 2 0 no 0.111 0 0
1 197 PRO QB 21 no 100.0 98.5 0.696 0.707 0.011 3 0 no 0.105 0 0
1 197 PRO QD 48 no 85.7 100.0 0.199 0.199 0.000 2 2 no 0.000 0 0
1 197 PRO QG 32 no 100.0 99.7 3.454 3.463 0.009 2 0 no 0.120 0 0
1 198 GLY QA 20 no 100.0 93.5 0.203 0.217 0.014 3 0 no 0.227 0 0
1 204 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 206 ASP QB 53 no 100.0 100.0 2.208 2.208 0.000 1 0 no 0.023 0 0
stop_
save_
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