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 |
|
|
615689 |
2ncn   |
26603 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ncn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 120
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 7.5
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 7.5
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 6.681
_Stereo_assign_list.Total_e_high_states 37.235
_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 4 PRO QB 60 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 4 PRO QG 93 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 6 PRO QD 82 no 60.0 54.4 0.006 0.011 0.005 2 0 no 0.192 0 0
1 6 PRO QG 112 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 VAL QG 54 no 50.0 100.0 0.085 0.085 0.000 3 0 no 0.000 0 0
1 16 LYS QB 111 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 LYS QB 120 no 10.0 100.0 0.010 0.010 0.000 1 1 no 0.000 0 0
1 20 SER QB 27 yes 100.0 99.5 0.708 0.712 0.004 5 0 no 0.093 0 0
1 21 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 23 ILE QG 20 no 60.0 31.1 0.039 0.125 0.086 6 1 no 0.406 0 0
1 24 ARG QB 81 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.128 0 0
1 24 ARG QG 110 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 25 GLN QB 19 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 25 GLN QE 88 no 40.0 11.5 0.031 0.266 0.235 2 1 no 0.411 0 0
1 25 GLN QG 119 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 26 GLU QB 41 no 90.0 81.9 0.361 0.441 0.080 4 2 no 0.652 0 1
1 26 GLU QG 92 no 40.0 70.1 0.041 0.058 0.017 2 2 no 0.281 0 0
1 27 GLU QB 13 no 70.0 98.9 0.438 0.442 0.005 7 1 no 0.666 0 1
1 27 GLU QG 80 no 10.0 57.4 0.000 0.000 0.000 2 0 no 0.028 0 0
1 28 VAL QG 1 no 80.0 61.8 0.665 1.076 0.411 16 3 yes 1.337 2 3
1 30 GLY QA 25 no 100.0 100.0 0.300 0.300 0.000 5 0 no 0.028 0 0
1 32 ARG QB 79 no 80.0 92.8 0.029 0.032 0.002 2 0 no 0.300 0 0
1 34 LYS QB 58 no 60.0 90.0 0.190 0.211 0.021 3 1 no 0.458 0 0
1 34 LYS QG 118 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 35 PHE QB 18 no 100.0 100.0 0.052 0.052 0.000 6 1 no 0.440 0 0
1 36 PRO QB 36 no 100.0 96.6 0.658 0.681 0.023 4 0 no 0.205 0 0
1 36 PRO QD 53 no 100.0 100.0 0.005 0.005 0.000 3 0 no 0.216 0 0
1 37 ASN QB 78 no 60.0 45.1 0.297 0.660 0.362 2 0 yes 1.024 1 4
1 38 LYS QB 87 yes 100.0 99.6 0.413 0.415 0.002 2 1 no 0.117 0 0
1 38 LYS QD 77 no 70.0 9.5 0.010 0.103 0.094 2 0 no 0.779 0 1
1 38 LYS QG 86 no 70.0 34.7 0.006 0.016 0.010 2 1 no 0.395 0 0
1 39 ILE QG 40 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 40 PRO QB 8 no 30.0 96.4 0.019 0.020 0.001 9 0 no 0.056 0 0
1 40 PRO QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 VAL QG 30 no 50.0 62.0 1.551 2.502 0.952 5 2 yes 2.627 2 2
1 42 VAL QG 2 yes 100.0 99.8 0.388 0.389 0.001 13 2 no 0.096 0 0
1 43 VAL QG 4 no 100.0 99.0 11.799 11.919 0.121 12 3 no 0.661 0 3
1 45 ARG QB 109 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 46 TYR QB 17 yes 100.0 99.7 0.516 0.518 0.002 6 0 no 0.108 0 0
1 47 PRO QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ARG QB 74 no 20.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 49 GLU QG 24 no 80.0 93.4 0.025 0.027 0.002 5 0 no 0.485 0 0
1 51 PHE QB 108 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 52 LEU QB 117 no 60.0 79.3 0.068 0.085 0.018 1 1 no 0.293 0 0
1 53 PRO QB 11 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 53 PRO QD 5 no 100.0 100.0 0.018 0.018 0.000 12 7 no 0.293 0 0
1 53 PRO QG 91 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 54 PRO QB 6 no 30.0 80.0 0.009 0.012 0.002 10 5 no 0.152 0 0
1 54 PRO QD 29 no 50.0 100.0 0.004 0.004 0.000 5 2 no 0.000 0 0
1 54 PRO QG 7 no 100.0 0.0 0.000 0.000 0.000 10 7 no 0.000 0 0
1 55 LEU QB 23 no 100.0 100.0 0.003 0.003 0.000 5 0 no 0.152 0 0
1 56 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 LYS QB 107 no 50.0 99.7 0.048 0.048 0.000 1 0 no 0.036 0 0
1 57 LYS QG 106 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 59 LYS QB 105 yes 90.0 98.8 0.103 0.104 0.001 1 0 no 0.114 0 0
1 59 LYS QG 39 no 50.0 93.9 0.016 0.017 0.001 4 2 no 0.096 0 0
1 60 PHE QB 116 yes 100.0 64.0 1.326 2.070 0.744 1 1 no 0.198 0 0
1 61 LEU QB 85 no 70.0 16.3 0.058 0.354 0.296 2 1 no 0.117 0 0
1 62 VAL QG 3 no 100.0 72.6 1.154 1.589 0.435 13 4 yes 1.403 2 4
1 63 PRO QB 104 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 63 PRO QD 22 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 64 GLN QB 21 no 20.0 86.3 0.002 0.002 0.000 6 3 no 0.050 0 0
1 64 GLN QE 90 no 20.0 89.4 0.002 0.002 0.000 2 2 no 0.050 0 0
1 64 GLN QG 57 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.058 0 0
1 65 GLU QB 72 no 60.0 99.0 0.358 0.361 0.003 2 0 yes 0.877 0 5
1 66 LEU QB 56 no 100.0 90.8 2.586 2.849 0.263 3 1 no 0.925 0 4
1 68 MET QB 52 no 20.0 13.4 0.012 0.093 0.081 3 0 no 0.454 0 0
1 68 MET QG 12 no 70.0 17.8 0.065 0.365 0.300 7 1 yes 1.010 1 5
1 70 GLN QB 35 yes 100.0 100.0 0.628 0.628 0.000 4 0 no 0.000 0 0
1 70 GLN QG 51 no 50.0 49.4 0.291 0.590 0.299 3 0 yes 0.789 0 5
1 71 PHE QB 16 no 100.0 100.0 0.053 0.053 0.000 6 0 no 0.000 0 0
1 72 LEU QB 34 no 40.0 77.8 0.682 0.877 0.195 4 0 no 0.704 0 4
1 73 SER QB 103 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 74 ILE QG 102 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 75 ILE QG 59 no 40.0 62.0 0.072 0.116 0.044 3 2 no 0.661 0 3
1 76 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 SER QB 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 79 MET QB 33 no 100.0 100.0 0.078 0.078 0.000 4 0 no 0.615 0 1
1 79 MET QG 100 no 100.0 100.0 0.049 0.049 0.000 1 0 no 0.424 0 0
1 80 VAL QG 70 no 20.0 50.8 0.027 0.052 0.026 2 0 no 0.507 0 1
1 81 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 ARG QB 99 no 90.0 55.4 0.031 0.055 0.025 1 0 no 0.540 0 2
1 85 GLU QB 50 no 60.0 65.8 0.234 0.356 0.122 3 0 no 0.983 0 6
1 87 PHE QB 68 no 100.0 100.0 0.044 0.044 0.000 2 0 no 0.288 0 0
1 88 TYR QB 49 no 60.0 37.0 0.044 0.120 0.076 3 0 no 0.450 0 0
1 89 LEU QB 67 yes 100.0 99.5 0.118 0.118 0.001 2 0 no 0.066 0 0
1 90 LEU QB 98 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 91 VAL QG 14 no 100.0 99.8 0.933 0.934 0.002 7 4 no 0.120 0 0
1 92 ASN QB 55 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 93 ASN QB 48 no 80.0 78.7 0.028 0.036 0.008 3 0 no 0.209 0 0
1 94 LYS QB 97 no 50.0 94.5 0.278 0.294 0.016 1 0 no 0.308 0 0
1 95 SER QB 47 no 60.0 72.2 0.020 0.027 0.008 3 0 no 0.233 0 0
1 98 SER QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 99 MET QB 46 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.066 0 0
1 99 MET QG 66 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.061 0 0
1 103 MET QB 84 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 103 MET QG 42 no 50.0 53.9 0.376 0.698 0.322 4 4 no 0.925 0 4
1 105 GLU QB 115 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 106 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 TYR QB 10 no 100.0 98.9 0.066 0.067 0.001 8 1 no 0.085 0 0
1 108 ARG QB 64 no 100.0 98.7 0.023 0.023 0.000 2 0 no 0.193 0 0
1 108 ARG QD 63 no 100.0 100.0 0.011 0.011 0.000 2 0 no 0.241 0 0
1 108 ARG QG 96 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 109 ASP QB 15 no 80.0 92.0 0.708 0.770 0.062 6 0 no 0.586 0 1
1 110 TYR QB 45 no 100.0 100.0 0.039 0.039 0.000 3 0 no 0.384 0 0
1 111 LYS QB 38 no 30.0 46.7 0.533 1.140 0.607 4 1 yes 1.312 5 9
1 111 LYS QG 114 no 100.0 99.2 0.014 0.014 0.000 1 1 no 0.000 0 0
1 112 ASP QB 9 no 60.0 100.0 0.002 0.002 0.000 8 0 no 0.000 0 0
1 113 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 114 ASP QB 37 yes 90.0 46.6 0.205 0.441 0.235 4 1 yes 1.145 1 2
1 115 GLY QA 89 no 100.0 100.0 0.194 0.194 0.000 2 2 no 0.003 0 0
1 116 PHE QB 44 no 100.0 100.0 0.015 0.015 0.000 3 0 no 0.169 0 0
1 117 VAL QG 28 no 30.0 68.3 0.005 0.007 0.002 5 1 no 0.095 0 0
1 119 MET QB 62 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.096 0 0
1 119 MET QG 31 no 90.0 82.0 0.084 0.102 0.018 5 3 no 0.372 0 0
1 121 TYR QB 43 no 10.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 124 GLN QB 83 no 20.0 98.0 0.009 0.009 0.000 2 1 no 0.042 0 0
1 124 GLN QG 113 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.042 0 0
1 125 GLU QB 94 no 40.0 92.7 0.163 0.175 0.013 1 0 no 0.291 0 0
1 127 PHE QB 61 no 40.0 56.6 0.024 0.043 0.019 2 0 no 0.313 0 0
stop_
save_
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