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 |
|
|
569154 |
2mcz   |
19459 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mcz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 103
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 3.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 6.550
_Stereo_assign_list.Total_e_high_states 166.182
_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 7 GLN QB 50 no 100.0 99.5 3.419 3.436 0.016 9 4 no 0.246 0 0
1 7 GLN QE 34 no 100.0 96.3 1.587 1.647 0.060 13 4 no 0.385 0 0
1 8 CYS QB 25 no 100.0 93.0 0.761 0.818 0.057 14 1 no 0.327 0 0
1 9 ASN QD 55 no 100.0 86.9 2.774 3.193 0.419 8 0 yes 1.058 1 8
1 11 PRO QB 20 no 100.0 98.3 5.723 5.822 0.099 15 2 no 0.418 0 0
1 11 PRO QD 14 no 100.0 93.7 2.556 2.729 0.173 19 1 no 0.684 0 3
1 13 TRP QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LEU QB 22 no 100.0 99.5 1.401 1.408 0.007 15 4 no 0.346 0 0
1 14 LEU QD 4 no 100.0 0.0 0.000 0.074 0.074 26 8 no 0.362 0 0
1 15 PRO QB 46 no 100.0 99.5 2.082 2.093 0.011 10 0 no 0.210 0 0
1 15 PRO QD 27 no 100.0 99.0 1.180 1.192 0.012 14 2 no 0.399 0 0
1 15 PRO QG 38 no 100.0 97.4 1.285 1.320 0.035 12 2 no 0.384 0 0
1 16 PHE QB 62 no 100.0 96.3 1.114 1.157 0.043 7 1 no 0.346 0 0
1 19 PRO QB 28 no 100.0 95.6 3.880 4.057 0.177 14 3 no 0.681 0 8
1 19 PRO QD 100 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.111 0 0
1 21 GLN QB 16 no 100.0 93.3 4.118 4.415 0.296 18 7 no 0.832 0 6
1 21 GLN QE 3 no 95.0 81.0 1.008 1.245 0.236 27 10 no 0.857 0 3
1 22 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 25 GLU QG 37 no 85.0 0.0 0.000 0.503 0.503 12 0 yes 1.052 1 11
1 26 PHE QB 47 no 100.0 98.7 2.064 2.091 0.026 10 1 no 0.310 0 0
1 27 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 PHE QB 24 no 100.0 99.5 3.445 3.462 0.017 14 0 no 0.242 0 0
1 30 ILE QG 45 no 100.0 85.2 0.629 0.739 0.110 10 0 no 0.593 0 2
1 31 GLY QA 53 no 100.0 99.7 5.263 5.278 0.015 8 0 no 0.211 0 0
1 33 TYR QB 30 no 100.0 95.1 0.887 0.933 0.046 14 6 no 0.339 0 0
1 34 LEU QB 29 no 100.0 98.2 1.339 1.364 0.025 14 5 no 0.379 0 0
1 34 LEU QD 8 no 100.0 0.0 0.000 0.029 0.029 22 8 no 0.418 0 0
1 35 ASN QB 15 no 100.0 95.8 3.834 4.002 0.168 18 3 no 0.511 0 1
1 37 GLU QB 99 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.219 0 0
1 38 CYS QB 83 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.070 0 0
1 42 TYR QB 36 no 100.0 99.4 3.343 3.365 0.022 12 0 no 0.468 0 0
1 44 GLY QA 44 no 100.0 96.7 2.588 2.677 0.089 11 2 no 0.672 0 2
1 45 ARG QB 103 no 100.0 0.0 0.000 0.003 0.003 2 2 no 0.149 0 0
1 48 SER QB 7 no 100.0 98.3 1.688 1.717 0.029 22 7 no 0.487 0 0
1 50 ILE QG 5 no 100.0 99.9 2.291 2.292 0.002 23 5 no 0.133 0 0
1 51 CYS QB 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 52 LEU QD 82 no 100.0 0.0 0.000 0.041 0.041 4 0 no 0.375 0 0
1 53 LYS QE 98 no 100.0 0.0 0.000 0.456 0.456 2 0 yes 0.990 0 15
1 54 ASN QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 VAL QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 TRP QB 43 no 100.0 99.1 6.220 6.279 0.059 11 1 no 0.400 0 0
1 63 ARG QB 60 no 100.0 88.7 0.163 0.184 0.021 7 0 no 0.300 0 0
1 63 ARG QD 52 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.289 0 0
1 63 ARG QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 CYS QB 17 no 100.0 96.5 3.384 3.507 0.122 15 1 no 0.579 0 1
1 65 ARG QB 31 no 100.0 100.0 1.727 1.727 0.000 13 0 no 0.037 0 0
1 65 ARG QD 96 no 100.0 0.0 0.000 0.064 0.064 2 0 no 0.553 0 1
1 66 ARG QB 57 no 100.0 0.0 0.000 0.055 0.055 8 2 no 0.561 0 1
1 66 ARG QD 70 no 100.0 0.0 0.000 0.022 0.022 6 0 no 0.372 0 0
1 67 LYS QB 33 no 100.0 96.3 3.272 3.398 0.126 13 4 no 0.641 0 2
1 67 LYS QE 88 no 100.0 0.0 0.000 0.019 0.019 4 4 no 0.273 0 0
1 68 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.081 0 0
1 69 CYS QB 86 no 100.0 0.0 0.000 0.006 0.006 4 2 no 0.293 0 0
1 70 ARG QB 69 no 100.0 99.7 3.713 3.724 0.012 6 0 no 0.289 0 0
1 71 ASN QB 80 no 0.0 0.0 0.000 0.017 0.017 4 0 no 0.370 0 0
1 71 ASN QD 9 no 100.0 95.0 1.895 1.995 0.101 21 4 no 0.586 0 2
1 73 PRO QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 PRO QG 56 no 100.0 98.1 4.256 4.339 0.083 8 2 no 0.586 0 2
1 74 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 PRO QB 59 no 85.0 92.2 0.690 0.748 0.058 7 0 no 0.527 0 2
1 75 PRO QD 87 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.060 0 0
1 76 VAL QG 51 no 100.0 0.0 0.000 0.021 0.021 8 0 no 0.474 0 0
1 77 ASN QB 79 no 100.0 0.0 0.000 0.019 0.019 4 0 no 0.360 0 0
1 80 VAL QG 13 no 100.0 0.0 0.000 0.125 0.125 20 6 no 0.557 0 1
1 81 HIS QB 23 no 100.0 98.4 4.163 4.229 0.066 15 6 no 0.356 0 0
1 82 VAL QG 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 83 ILE QG 32 no 100.0 97.3 2.691 2.767 0.076 13 3 no 0.356 0 0
1 84 LYS QB 49 no 100.0 99.7 0.684 0.686 0.002 9 2 no 0.180 0 0
1 84 LYS QG 102 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 85 GLY QA 76 no 100.0 99.9 0.305 0.305 0.000 5 0 no 0.052 0 0
1 87 GLN QB 85 no 100.0 0.0 0.000 0.008 0.008 4 2 no 0.144 0 0
1 87 GLN QE 39 no 100.0 93.3 1.847 1.980 0.133 12 7 no 0.718 0 2
1 88 PHE QB 10 no 100.0 95.8 3.952 4.127 0.175 21 6 no 0.551 0 1
1 89 GLY QA 93 no 100.0 100.0 0.504 0.504 0.000 2 0 no 0.000 0 0
1 91 GLN QB 19 no 100.0 99.6 5.430 5.450 0.020 15 2 no 0.209 0 0
1 91 GLN QG 2 no 100.0 98.7 10.712 10.855 0.143 28 3 no 0.417 0 0
1 93 LYS QB 12 no 100.0 94.0 3.281 3.489 0.208 20 3 no 0.802 0 6
1 93 LYS QG 61 no 80.0 92.7 3.193 3.443 0.250 7 1 no 0.758 0 12
1 94 TYR QB 18 no 100.0 91.0 3.287 3.612 0.324 15 2 yes 0.723 0 10
1 96 CYS QB 67 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.260 0 0
1 98 LYS QB 58 no 100.0 80.3 0.254 0.316 0.062 7 0 no 0.579 0 2
1 98 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 GLY QA 75 no 90.0 89.5 0.541 0.605 0.064 5 0 no 0.488 0 0
1 100 TYR QB 42 no 100.0 95.1 2.017 2.122 0.104 11 0 no 0.382 0 0
1 101 ARG QB 73 no 40.0 95.6 0.114 0.119 0.005 6 2 no 0.274 0 0
1 102 LEU QB 21 no 100.0 97.6 1.242 1.273 0.031 15 4 no 0.316 0 0
1 102 LEU QD 6 no 0.0 0.0 0.000 0.045 0.045 22 6 no 0.341 0 0
1 103 ILE QG 66 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.164 0 0
1 104 GLY QA 48 no 100.0 99.3 0.619 0.623 0.004 9 0 no 0.152 0 0
1 105 SER QB 35 no 100.0 0.0 0.000 0.076 0.076 12 0 no 0.688 0 2
1 106 SER QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 ILE QG 26 no 100.0 96.9 1.595 1.647 0.052 14 2 no 0.561 0 1
1 114 GLY QA 65 no 100.0 99.9 0.453 0.453 0.000 6 0 no 0.069 0 0
1 115 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 117 VAL QG 1 no 100.0 99.2 23.200 23.378 0.178 65 19 no 0.718 0 2
1 119 TRP QB 41 no 100.0 99.9 1.580 1.581 0.001 11 0 no 0.112 0 0
1 120 ASP QB 77 no 0.0 0.0 0.000 0.013 0.013 4 0 no 0.302 0 0
1 122 GLU QB 63 no 100.0 0.0 0.000 0.012 0.012 6 0 no 0.253 0 0
1 125 ILE QG 40 no 100.0 85.1 1.087 1.278 0.191 11 0 no 0.547 0 3
1 126 CYS QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 ASP QB 11 no 100.0 96.6 1.301 1.347 0.046 20 2 no 0.399 0 0
1 128 ARG QB 89 no 100.0 0.0 0.000 0.016 0.016 2 0 no 0.349 0 0
stop_
save_
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