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 |
|
|
612655 |
2nbf   |
25974 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nbf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 74
_Stereo_assign_list.Swap_count 26
_Stereo_assign_list.Swap_percentage 35.1
_Stereo_assign_list.Deassign_count 33
_Stereo_assign_list.Deassign_percentage 44.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 295.813
_Stereo_assign_list.Total_e_high_states 415.915
_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 2 LYS QB 63 no 60.0 70.2 0.137 0.195 0.058 3 1 no 0.622 0 3
1 2 LYS QD 34 no 70.0 11.3 1.677 14.799 13.122 7 2 yes 3.379 55 77
1 2 LYS QE 74 no 35.0 67.5 0.121 0.179 0.058 1 1 no 0.622 0 3
1 3 TYR QB 2 no 100.0 27.3 3.509 12.852 9.344 21 4 yes 3.267 40 41
1 5 GLY QA 17 no 100.0 89.6 7.551 8.430 0.879 11 3 yes 0.961 0 22
1 6 LYS QB 14 yes 100.0 34.3 0.792 2.307 1.515 12 4 yes 1.384 11 12
1 6 LYS QG 31 no 90.0 77.2 0.841 1.088 0.248 7 1 yes 1.590 2 2
1 7 CYS QB 38 yes 100.0 40.9 2.238 5.467 3.229 6 2 yes 1.815 22 33
1 9 LYS QB 49 no 100.0 100.0 0.813 0.813 0.000 5 1 no 0.000 0 0
1 9 LYS QG 48 no 90.0 47.8 0.010 0.021 0.011 5 1 no 0.197 0 0
1 11 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ASN QB 28 no 75.0 73.9 0.048 0.065 0.017 8 3 no 0.514 0 1
1 12 ASN QD 3 yes 80.0 1.4 0.897 65.869 64.972 21 11 yes 6.485 82 103
1 13 GLU QB 55 no 40.0 100.0 0.004 0.004 0.000 4 0 no 0.000 0 0
1 13 GLU QG 20 no 45.0 57.1 0.043 0.076 0.032 10 0 no 0.350 0 0
1 14 CYS QB 11 no 55.0 21.9 1.170 5.340 4.171 13 4 yes 2.133 8 26
1 15 LYS QB 7 yes 85.0 50.1 0.490 0.977 0.487 15 6 yes 1.093 2 9
1 15 LYS QD 19 yes 85.0 41.6 0.242 0.580 0.339 11 4 no 0.970 0 5
1 15 LYS QE 40 no 85.0 70.2 0.732 1.043 0.311 6 5 no 0.579 0 2
1 15 LYS QG 16 no 30.0 97.0 0.312 0.321 0.009 11 3 no 0.293 0 0
1 16 TYR QB 18 no 100.0 60.6 1.260 2.078 0.818 11 4 no 0.360 0 0
1 17 LYS QB 33 no 90.0 17.0 0.779 4.584 3.805 7 2 yes 2.501 19 19
1 17 LYS QG 30 no 65.0 21.1 4.989 23.659 18.670 7 1 yes 6.666 41 44
1 18 ASN QB 24 yes 100.0 78.3 0.964 1.230 0.266 10 4 no 0.456 0 0
1 18 ASN QD 5 no 35.0 1.7 0.142 8.547 8.405 20 9 yes 3.515 28 38
1 19 ASP QB 61 no 20.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 21 GLY QA 27 yes 100.0 97.4 1.096 1.125 0.029 8 2 no 0.381 0 0
1 22 LYS QB 29 no 100.0 98.3 0.697 0.709 0.012 8 4 no 0.176 0 0
1 22 LYS QE 72 no 60.0 38.6 0.071 0.183 0.113 1 0 yes 1.137 2 4
1 22 LYS QG 47 no 65.0 54.6 0.153 0.279 0.127 5 1 no 0.707 0 3
1 23 ASP QB 23 no 60.0 81.8 1.720 2.103 0.384 10 4 no 0.754 0 11
1 25 PHE QB 60 yes 100.0 98.1 0.374 0.382 0.007 3 0 no 0.162 0 0
1 26 ILE QG 46 yes 95.0 78.3 3.193 4.077 0.884 5 1 yes 1.596 1 2
1 27 LYS QB 45 no 50.0 69.1 0.391 0.566 0.175 5 1 no 0.109 0 0
1 27 LYS QG 66 no 85.0 71.9 0.004 0.006 0.002 2 0 no 0.302 0 0
1 28 CYS QB 9 yes 85.0 36.8 0.555 1.510 0.954 14 7 yes 1.499 20 28
1 29 PRO QB 37 yes 100.0 29.1 27.142 93.126 65.984 6 1 yes 5.108 80 80
1 29 PRO QD 51 yes 100.0 97.2 2.761 2.840 0.079 5 2 no 0.332 0 0
1 29 PRO QG 22 yes 100.0 62.3 9.035 14.507 5.472 10 3 yes 2.122 20 58
1 30 LYS QB 36 no 80.0 91.3 0.146 0.160 0.014 6 0 no 0.276 0 0
1 30 LYS QG 54 no 65.0 20.4 0.068 0.332 0.264 4 0 no 0.831 0 9
1 31 PHE QB 44 yes 100.0 21.5 3.435 15.976 12.541 5 1 yes 3.084 20 21
1 32 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 33 ASN QB 52 no 100.0 76.7 2.902 3.784 0.882 5 3 yes 1.218 1 2
1 33 ASN QD 57 yes 100.0 100.0 1.029 1.029 0.000 4 1 no 0.000 0 0
1 34 LYS QB 35 yes 95.0 6.2 3.714 59.593 55.879 6 0 yes 6.569 60 60
1 34 LYS QD 62 no 80.0 95.1 0.367 0.386 0.019 3 1 no 0.606 0 1
1 34 LYS QG 70 yes 90.0 89.3 0.802 0.898 0.096 2 1 yes 1.085 1 1
1 35 LYS QB 50 yes 100.0 100.0 1.252 1.252 0.000 5 2 no 0.012 0 0
1 35 LYS QD 73 yes 85.0 86.7 0.152 0.175 0.023 1 1 no 0.000 0 0
1 35 LYS QG 43 yes 85.0 84.4 0.702 0.831 0.129 5 0 yes 1.188 1 2
1 36 CYS QB 10 no 85.0 20.2 0.575 2.851 2.276 13 1 yes 2.297 19 35
1 38 LYS QB 8 no 100.0 81.4 0.888 1.091 0.203 15 8 no 0.378 0 0
1 38 LYS QD 59 no 60.0 55.8 0.934 1.675 0.740 4 2 no 0.988 0 17
1 38 LYS QG 69 no 100.0 100.0 0.001 0.001 0.000 2 1 no 0.091 0 0
1 39 ASP QB 15 no 55.0 18.8 0.638 3.391 2.753 11 1 yes 1.117 10 13
1 40 ASN QB 39 yes 95.0 88.8 2.189 2.466 0.277 6 4 no 0.000 0 0
1 40 ASN QD 64 yes 95.0 27.6 0.364 1.318 0.954 3 2 no 0.519 0 1
1 41 ASN QB 6 yes 100.0 64.0 1.981 3.097 1.116 17 8 yes 1.386 13 16
1 41 ASN QD 4 yes 95.0 69.9 4.342 6.214 1.871 20 9 yes 1.291 4 50
1 42 LYS QB 65 no 40.0 51.1 0.128 0.250 0.122 2 0 no 0.781 0 8
1 42 LYS QG 53 no 70.0 67.9 1.004 1.477 0.474 4 0 yes 0.981 0 12
1 43 CYS QB 32 no 100.0 55.3 3.162 5.714 2.551 7 2 yes 1.495 17 32
1 45 VAL QG 42 no 100.0 99.8 1.154 1.156 0.002 5 0 no 0.215 0 0
1 46 ASP QB 12 no 100.0 99.8 1.509 1.513 0.003 12 1 no 0.210 0 0
1 48 TYR QB 41 no 90.0 100.0 0.037 0.037 0.000 5 0 no 0.000 0 0
1 49 ASN QB 21 yes 90.0 80.7 0.793 0.983 0.190 10 2 yes 1.364 2 2
1 49 ASN QD 13 yes 100.0 100.0 0.556 0.556 0.000 12 3 no 0.018 0 0
1 50 ASN QB 56 no 40.0 63.4 0.008 0.013 0.005 4 1 no 0.237 0 0
1 50 ASN QD 68 no 100.0 100.0 0.005 0.005 0.000 2 1 no 0.237 0 0
1 52 VAL QG 1 no 85.0 54.3 6.338 11.668 5.329 29 10 yes 2.045 30 58
1 53 ASP QB 25 no 95.0 88.8 1.613 1.817 0.203 9 0 yes 1.256 2 3
1 54 CYS QB 26 no 40.0 0.0 0.000 1.424 1.423 9 2 yes 1.655 12 25
1 55 ASP QB 58 no 60.0 42.8 0.362 0.846 0.484 4 2 yes 1.063 1 10
stop_
save_
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