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 |
|
|
392509 |
1pzq   |
5885 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1pzq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 77
_Stereo_assign_list.Swap_count 24
_Stereo_assign_list.Swap_percentage 31.2
_Stereo_assign_list.Deassign_count 46
_Stereo_assign_list.Deassign_percentage 59.7
_Stereo_assign_list.Model_count 8
_Stereo_assign_list.Total_e_low_states 19844.469
_Stereo_assign_list.Total_e_high_states 21473.441
_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 6 PRO QB 52 no 75.0 100.0 0.012 0.012 0.000 11 0 no 0.000 0 0
1 10 ILE QG 11 yes 100.0 4.4 45.055 1022.982 977.928 33 8 yes 13.102 96 96
1 11 GLY QA 13 yes 100.0 2.5 4.884 193.137 188.253 31 10 yes 10.049 16 28
1 12 ASP QB 34 no 50.0 10.3 0.189 1.840 1.651 17 1 yes 1.220 8 20
1 13 ARG QB 45 yes 100.0 27.4 6.776 24.730 17.954 13 5 yes 3.694 16 24
1 13 ARG QD 24 yes 87.5 0.5 0.978 214.377 213.399 21 2 yes 7.393 80 83
1 14 LEU QB 12 yes 100.0 25.5 1.132 4.434 3.302 33 16 yes 1.888 8 14
1 14 LEU QD 6 yes 100.0 26.6 182.890 688.155 505.265 48 26 yes 7.601 171 192
1 15 ASP QB 27 yes 100.0 99.6 0.601 0.604 0.002 19 2 no 0.106 0 0
1 16 GLU QB 77 no 12.5 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 16 GLU QG 56 no 100.0 100.0 0.243 0.243 0.000 9 0 no 0.000 0 0
1 17 LEU QB 21 no 100.0 4.1 0.291 7.046 6.755 22 0 yes 2.391 16 16
1 18 GLU QB 62 no 100.0 5.2 0.954 18.332 17.378 6 0 yes 3.814 16 16
1 18 GLU QG 46 no 87.5 0.0 0.000 99.210 99.210 12 0 yes 6.329 32 32
1 19 LYS QG 26 yes 100.0 99.5 1.065 1.070 0.005 20 0 no 0.208 0 0
1 21 LEU QB 9 no 100.0 0.8 8.528 1123.225 1114.697 35 8 yes 14.033 72 72
1 21 LEU QD 3 no 100.0 8.3 274.485 3289.430 3014.945 77 18 yes 12.440 327 346
1 24 LEU QB 8 yes 100.0 1.3 44.778 3354.842 3310.064 36 7 yes 19.417 88 88
1 24 LEU QD 32 yes 100.0 1.9 13.185 712.393 699.208 18 8 yes 15.172 41 43
1 25 SER QB 41 no 87.5 1.1 20.808 1935.470 1914.662 13 0 yes 21.109 40 46
1 27 GLU QB 23 no 100.0 0.0 0.000 0.009 0.009 21 0 no 0.145 0 0
1 28 ASP QB 55 no 100.0 100.0 0.497 0.497 0.000 9 0 no 0.000 0 0
1 29 GLY QA 37 yes 100.0 99.6 0.598 0.600 0.002 14 0 no 0.056 0 0
1 30 HIS QB 15 no 100.0 1.2 38.255 3066.528 3028.273 30 7 yes 18.946 72 72
1 31 ASP QB 51 no 75.0 2.0 0.003 0.157 0.153 11 0 no 0.792 0 2
1 33 VAL QG 2 yes 100.0 19.2 506.136 2630.618 2124.481 82 32 yes 12.741 224 232
1 34 GLY QA 7 yes 100.0 4.7 37.215 797.210 759.995 42 19 yes 11.688 80 80
1 35 GLN QE 68 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 35 GLN QG 67 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 36 ARG QD 35 no 100.0 1.5 3.356 219.203 215.847 16 6 yes 5.450 48 48
1 37 LEU QB 5 yes 100.0 8.3 8.872 107.188 98.315 49 31 yes 5.344 68 72
1 37 LEU QD 4 no 100.0 48.6 189.303 389.888 200.585 73 38 yes 4.728 177 254
1 38 GLU QB 48 no 100.0 100.0 1.082 1.082 0.000 12 2 no 0.000 0 0
1 38 GLU QG 39 no 100.0 0.9 0.264 27.898 27.634 14 10 yes 1.662 16 16
1 39 SER QB 74 no 62.5 53.4 0.277 0.519 0.242 2 0 no 0.759 0 3
1 40 LEU QB 20 no 100.0 56.6 13.793 24.380 10.586 23 6 yes 2.235 9 24
1 41 LEU QB 10 no 100.0 28.0 9.236 32.975 23.739 35 21 yes 1.592 16 16
1 41 LEU QD 1 no 100.0 27.9 90.764 325.223 234.459 93 51 yes 3.775 245 359
1 44 TRP QB 25 no 100.0 1.7 3.740 215.214 211.474 21 10 yes 6.161 40 40
1 45 ASN QB 44 no 100.0 100.0 0.037 0.037 0.000 13 4 no 0.193 0 0
1 45 ASN QD 17 yes 100.0 5.2 2.990 57.700 54.710 24 17 yes 5.934 16 16
1 47 ARG QD 29 yes 100.0 14.0 62.451 446.489 384.037 18 0 yes 19.848 8 8
1 48 ARG QB 22 no 100.0 98.2 0.235 0.239 0.004 21 0 no 0.076 0 0
1 50 ASP QB 65 no 62.5 97.4 0.364 0.374 0.010 4 0 no 0.156 0 0
1 52 PRO QB 66 no 25.0 100.0 0.006 0.006 0.000 4 2 no 0.000 0 0
1 52 PRO QD 38 no 25.0 99.8 0.008 0.008 0.000 14 2 no 0.010 0 0
1 59 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 60 ASP QB 73 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.081 0 0
2 2 SER QB 40 no 50.0 0.8 0.050 6.524 6.474 13 0 yes 3.047 16 26
2 5 SER QB 61 no 50.0 11.2 0.100 0.891 0.791 6 0 yes 1.274 2 10
2 6 PRO QB 70 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 12 ASP QB 64 yes 100.0 100.0 0.622 0.622 0.000 5 0 no 0.000 0 0
2 13 ARG QB 19 yes 100.0 89.7 2.785 3.106 0.321 23 4 no 0.596 0 2
2 13 ARG QD 63 no 100.0 0.0 0.000 0.095 0.095 6 4 no 0.563 0 1
2 14 LEU QB 36 no 100.0 100.0 0.003 0.003 0.000 15 0 no 0.000 0 0
2 18 GLU QB 60 no 100.0 90.8 0.454 0.500 0.046 6 0 no 0.219 0 0
2 19 LYS QB 50 no 75.0 25.0 0.024 0.094 0.071 11 0 no 0.347 0 0
2 21 LEU QB 59 no 100.0 56.7 0.052 0.091 0.039 7 0 no 0.379 0 0
2 22 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 28 ASP QB 58 no 100.0 64.0 7.083 11.076 3.992 7 0 yes 2.127 8 8
2 30 HIS QB 54 no 100.0 5.0 0.280 5.607 5.327 9 0 yes 1.635 16 24
2 32 ASP QB 33 yes 75.0 40.5 2.503 6.178 3.675 17 0 yes 1.859 8 17
2 35 GLN QG 42 no 37.5 2.2 0.161 7.439 7.278 13 1 yes 1.750 22 34
2 36 ARG QB 16 yes 100.0 3.0 3.260 107.592 104.332 29 5 yes 7.359 42 49
2 37 LEU QB 28 yes 100.0 95.5 0.634 0.664 0.030 19 4 no 0.239 0 0
2 37 LEU QD 31 no 75.0 22.8 6.588 28.843 22.255 18 8 yes 3.097 28 42
2 42 ARG QG 49 no 50.0 5.3 1.730 32.756 31.026 12 4 yes 1.964 38 51
2 43 ARG QB 43 no 100.0 8.3 4.042 48.875 44.833 13 3 yes 5.112 24 24
2 43 ARG QG 57 yes 100.0 9.3 2.184 23.402 21.218 9 2 yes 4.825 8 8
2 44 TRP QB 30 no 100.0 16.4 0.731 4.463 3.732 18 2 yes 1.133 8 9
2 45 ASN QB 18 yes 100.0 6.0 1.592 26.553 24.961 23 4 yes 3.895 26 34
2 47 ARG QG 14 no 100.0 7.7 2.489 32.486 29.997 30 1 yes 3.224 80 103
2 48 ARG QG 47 yes 87.5 62.6 9.950 15.885 5.936 12 2 yes 2.001 7 22
2 52 PRO QB 69 no 75.0 13.1 3.527 27.017 23.490 3 0 yes 6.050 8 8
2 52 PRO QG 76 no 50.0 8.3 0.177 2.142 1.965 1 0 yes 2.054 7 7
2 55 SER QB 53 no 50.0 3.6 1.618 44.960 43.342 10 0 yes 8.124 17 29
2 60 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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