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 |
|
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411995 |
2b1u   |
6841 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2b1u
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 77
_Stereo_assign_list.Swap_count 11
_Stereo_assign_list.Swap_percentage 14.3
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 19.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 11.893
_Stereo_assign_list.Total_e_high_states 38.594
_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 ARG QB 44 no 85.0 82.4 0.072 0.088 0.015 10 2 no 0.436 0 0
1 4 GLY QA 70 no 100.0 100.0 0.069 0.069 0.000 5 0 no 0.408 0 0
1 5 LEU QB 50 yes 100.0 86.9 0.107 0.123 0.016 9 1 no 0.198 0 0
1 5 LEU QD 10 no 80.0 83.5 0.937 1.122 0.185 22 5 yes 1.007 1 5
1 7 ASP QB 32 no 80.0 77.8 0.093 0.119 0.027 13 3 no 0.638 0 1
1 8 LEU QB 7 yes 80.0 28.9 0.249 0.863 0.614 24 5 yes 1.945 2 16
1 8 LEU QD 3 no 100.0 100.0 0.021 0.021 0.000 37 7 no 0.369 0 0
1 9 GLN QB 11 no 100.0 91.0 1.809 1.989 0.180 20 5 no 0.507 0 3
1 9 GLN QE 35 no 70.0 12.7 0.098 0.771 0.673 13 6 yes 2.283 3 4
1 10 VAL QG 9 no 100.0 100.0 0.001 0.001 0.000 22 1 no 0.061 0 0
1 12 PHE QB 15 no 85.0 48.9 0.009 0.018 0.009 18 2 no 0.198 0 0
1 13 ARG QD 41 no 35.0 35.9 0.163 0.454 0.291 10 0 yes 1.229 4 4
1 15 PHE QB 22 yes 95.0 96.0 0.407 0.424 0.017 17 2 no 0.533 0 1
1 16 ASP QB 37 no 45.0 25.0 0.120 0.479 0.359 12 0 yes 1.573 4 5
1 17 GLN QB 52 no 85.0 78.4 0.063 0.081 0.017 9 4 no 0.480 0 0
1 17 GLN QE 75 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 17 GLN QG 36 no 30.0 54.8 0.037 0.067 0.030 13 7 no 0.332 0 0
1 18 ASP QB 49 no 90.0 76.4 0.178 0.233 0.055 9 1 no 0.489 0 0
1 19 GLY QA 69 no 85.0 77.0 0.680 0.883 0.203 6 2 no 0.953 0 5
1 20 ASP QB 76 no 75.0 77.5 0.032 0.041 0.009 3 1 no 0.769 0 1
1 21 GLY QA 43 no 50.0 53.9 0.189 0.351 0.162 10 1 no 0.953 0 4
1 22 HIS QB 34 no 80.0 25.5 0.316 1.238 0.922 13 4 no 0.326 0 0
1 25 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 18 3 no 0.000 0 0
1 26 ASP QB 63 no 20.0 62.6 0.008 0.013 0.005 7 0 no 0.208 0 0
1 27 GLU QB 8 no 85.0 98.2 0.110 0.112 0.002 23 4 no 0.163 0 0
1 27 GLU QG 13 no 60.0 16.7 0.319 1.905 1.586 19 2 yes 1.852 16 30
1 28 LEU QB 23 no 100.0 92.1 0.013 0.014 0.001 17 6 no 0.157 0 0
1 28 LEU QD 1 no 100.0 63.8 0.047 0.074 0.027 54 14 no 0.884 0 3
1 29 ARG QB 20 no 95.0 87.1 0.004 0.005 0.001 18 6 no 0.258 0 0
1 29 ARG QD 33 no 75.0 55.5 0.089 0.161 0.072 13 4 no 0.562 0 6
1 34 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 LEU QB 24 no 95.0 92.5 3.280 3.545 0.264 16 5 no 0.675 0 7
1 35 LEU QD 5 no 60.0 87.5 0.689 0.787 0.099 27 7 yes 1.556 8 8
1 36 GLY QA 73 yes 90.0 93.5 0.116 0.124 0.008 4 0 no 0.264 0 0
1 37 GLN QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 GLN QE 68 yes 90.0 82.5 1.746 2.115 0.369 6 2 yes 1.253 2 10
1 38 PRO QD 17 yes 100.0 91.8 2.639 2.876 0.237 18 3 no 0.757 0 8
1 40 PRO QB 30 no 100.0 95.3 1.605 1.685 0.080 14 7 no 0.757 0 2
1 40 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 40 PRO QG 61 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 41 GLN QB 62 no 65.0 52.8 0.005 0.009 0.004 7 0 no 0.179 0 0
1 41 GLN QE 67 no 100.0 0.0 0.000 0.130 0.130 6 2 no 0.000 0 0
1 43 GLU QB 58 no 80.0 89.2 0.040 0.044 0.005 8 0 no 0.479 0 0
1 43 GLU QG 57 no 85.0 92.9 0.682 0.734 0.052 8 0 no 0.880 0 2
1 44 LEU QB 19 no 100.0 91.2 0.373 0.410 0.036 18 4 no 0.338 0 0
1 44 LEU QD 2 no 95.0 91.0 1.424 1.566 0.141 45 16 yes 1.022 1 3
1 45 ASP QB 40 no 45.0 81.2 0.261 0.321 0.060 10 0 no 0.365 0 0
1 47 MET QB 21 yes 100.0 84.0 1.139 1.356 0.217 17 2 no 0.737 0 7
1 47 MET QG 31 no 90.0 97.5 0.019 0.019 0.000 13 2 no 0.411 0 0
1 48 ILE QG 42 yes 95.0 82.5 0.459 0.556 0.097 10 1 yes 1.224 1 1
1 49 ARG QB 29 no 10.0 100.0 0.004 0.004 0.000 14 6 no 0.000 0 0
1 49 ARG QD 46 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.017 0 0
1 49 ARG QG 39 no 75.0 71.8 0.027 0.038 0.011 11 6 no 0.398 0 0
1 50 GLU QB 59 yes 95.0 83.4 0.172 0.206 0.034 8 1 no 0.778 0 1
1 50 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 52 ASP QB 65 no 35.0 37.1 0.003 0.009 0.006 6 0 no 0.152 0 0
1 54 ASP QB 64 no 100.0 100.0 0.011 0.011 0.000 6 0 no 0.304 0 0
1 55 GLN QB 56 no 75.0 64.6 0.002 0.004 0.001 8 0 no 0.170 0 0
1 56 ASP QB 60 no 75.0 84.1 1.508 1.793 0.285 8 3 no 0.511 0 1
1 57 GLY QA 72 no 5.0 61.7 0.031 0.050 0.019 5 3 no 0.000 0 0
1 58 ARG QB 12 no 25.0 2.1 0.012 0.603 0.590 20 9 yes 1.410 7 11
1 58 ARG QD 45 no 100.0 0.0 0.000 0.000 0.000 10 5 no 0.000 0 0
1 58 ARG QG 25 no 10.0 0.3 0.001 0.531 0.530 16 9 yes 1.773 4 11
1 59 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 36 7 no 0.000 0 0
1 60 ASN QB 27 no 70.0 82.8 0.135 0.163 0.028 15 5 no 0.560 0 1
1 60 ASN QD 53 yes 100.0 51.6 0.321 0.622 0.301 9 9 no 0.419 0 0
1 61 TYR QB 16 no 85.0 77.0 2.929 3.805 0.876 18 3 yes 1.981 6 9
1 62 GLU QB 55 no 90.0 99.9 0.080 0.081 0.000 8 0 no 0.040 0 0
1 63 GLU QB 38 yes 100.0 98.1 0.123 0.125 0.002 11 3 no 0.145 0 0
1 63 GLU QG 51 no 25.0 17.9 0.136 0.757 0.621 9 3 yes 1.251 3 6
1 64 PHE QB 14 no 85.0 83.1 0.282 0.340 0.057 19 4 no 0.826 0 1
1 66 ARG QB 28 no 45.0 49.1 0.083 0.169 0.086 14 1 no 0.568 0 2
1 67 MET QG 48 no 60.0 2.8 0.031 1.113 1.082 9 1 yes 2.041 8 8
1 68 LEU QB 26 no 60.0 55.1 0.026 0.048 0.022 15 4 no 0.361 0 0
1 68 LEU QD 6 no 65.0 65.8 0.055 0.083 0.029 27 8 no 0.416 0 0
1 70 GLN QB 54 no 35.0 25.2 0.011 0.044 0.033 8 0 no 0.310 0 0
1 70 GLN QE 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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