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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447627 |
2kqp   |
16608 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kqp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 96
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 6.3
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 7.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 62.505
_Stereo_assign_list.Total_e_high_states 454.806
_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 1 PHE QB 79 no 100.0 100.0 0.896 0.896 0.000 4 4 no 0.000 0 0
1 1 PHE QD 61 no 100.0 100.0 4.522 4.522 0.000 6 4 no 0.000 0 0
1 1 PHE QE 40 no 100.0 99.3 1.897 1.910 0.013 9 6 no 0.132 0 0
1 2 VAL QG 10 no 100.0 100.0 9.776 9.776 0.000 16 12 no 0.000 0 0
1 3 ASN QB 34 no 30.0 83.2 0.029 0.035 0.006 10 6 no 0.135 0 0
1 3 ASN QD 62 no 100.0 98.5 0.392 0.398 0.006 6 6 no 0.135 0 0
1 4 GLN QB 22 no 100.0 94.9 0.613 0.646 0.033 12 5 no 0.164 0 0
1 4 GLN QE 48 no 100.0 99.9 1.103 1.104 0.001 8 6 no 0.137 0 0
1 4 GLN QG 33 no 60.0 100.0 0.008 0.008 0.000 10 6 no 0.003 0 0
1 5 HIS QB 51 no 100.0 100.0 0.001 0.001 0.000 7 0 no 0.065 0 0
1 6 LEU QB 8 no 100.0 99.6 0.022 0.022 0.000 16 8 no 0.148 0 0
1 6 LEU QD 3 no 100.0 100.0 1.270 1.270 0.000 27 12 no 0.000 0 0
1 8 GLY QA 70 no 100.0 96.6 0.346 0.358 0.012 5 2 no 0.145 0 0
1 10 ASP QB 27 no 100.0 94.9 0.057 0.060 0.003 10 2 no 0.061 0 0
1 11 LEU QB 6 no 100.0 99.7 2.415 2.423 0.008 20 9 no 0.113 0 0
1 11 LEU QD 1 no 100.0 98.2 15.170 15.452 0.282 31 17 no 0.665 0 3
1 12 VAL QG 12 no 100.0 67.2 10.404 15.478 5.074 15 4 no 0.865 0 4
1 13 GLU QG 29 no 100.0 99.1 1.052 1.061 0.009 10 4 no 0.141 0 0
1 15 LEU QB 15 no 100.0 100.0 4.000 4.000 0.000 15 7 no 0.020 0 0
1 15 LEU QD 2 no 100.0 76.9 15.979 20.779 4.800 28 18 yes 2.033 5 5
1 16 TYR QD 53 no 100.0 78.8 46.729 59.268 12.539 7 2 no 0.086 0 0
1 16 TYR QE 88 no 100.0 99.5 2.056 2.065 0.009 2 0 no 0.118 0 0
1 17 LEU QB 28 no 100.0 99.6 0.851 0.854 0.003 10 4 no 0.072 0 0
1 17 LEU QD 17 no 100.0 100.0 1.205 1.205 0.000 14 9 no 0.000 0 0
1 18 VAL QG 13 no 100.0 100.0 2.269 2.269 0.000 15 6 no 0.000 0 0
1 19 CYS QB 4 no 100.0 44.1 4.995 11.314 6.319 26 11 no 0.133 0 0
1 20 GLY QA 76 no 100.0 94.7 0.395 0.416 0.022 4 0 no 0.152 0 0
1 22 ARG QB 26 no 35.0 94.0 0.067 0.071 0.004 11 9 no 0.132 0 0
1 22 ARG QD 38 no 55.0 93.5 0.097 0.104 0.007 9 4 no 0.163 0 0
1 23 GLY QA 32 no 100.0 97.1 0.590 0.607 0.017 10 6 no 0.080 0 0
1 24 PHE QB 46 no 100.0 99.7 1.995 2.000 0.006 8 5 no 0.111 0 0
1 24 PHE QD 11 yes 100.0 90.1 75.912 84.258 8.346 16 13 yes 3.546 5 5
1 24 PHE QE 57 yes 100.0 100.0 24.165 24.165 0.000 7 3 no 0.032 0 0
1 25 PHE QD 83 yes 90.0 85.6 1.967 2.297 0.330 3 0 yes 1.896 2 2
1 25 PHE QE 95 yes 95.0 90.7 4.437 4.890 0.453 1 0 yes 3.011 1 1
1 26 TYR QD 36 yes 75.0 62.7 9.850 15.703 5.853 9 3 yes 3.482 10 11
1 26 TYR QE 24 yes 75.0 63.8 25.771 40.368 14.597 11 4 yes 3.890 39 50
1 28 LYS QB 23 no 70.0 52.9 3.840 7.257 3.417 12 6 yes 3.544 5 5
1 29 PRO QB 59 no 100.0 99.7 0.278 0.279 0.001 7 4 no 0.112 0 0
1 29 PRO QD 7 no 100.0 99.4 0.276 0.278 0.002 16 8 no 0.094 0 0
1 29 PRO QG 68 no 100.0 97.4 0.318 0.327 0.008 5 0 no 0.129 0 0
1 31 ARG QB 82 no 90.0 99.2 0.662 0.667 0.006 3 0 no 0.197 0 0
1 33 GLU QB 75 no 70.0 99.4 0.257 0.259 0.001 4 0 no 0.099 0 0
1 35 GLU QB 67 no 55.0 96.9 0.099 0.102 0.003 5 0 no 0.114 0 0
1 36 ASP QB 74 no 35.0 56.8 0.004 0.007 0.003 4 0 no 0.128 0 0
1 37 LEU QB 56 no 15.0 83.4 0.006 0.008 0.001 7 3 no 0.154 0 0
1 37 LEU QD 55 no 50.0 100.0 0.389 0.389 0.000 7 3 no 0.017 0 0
1 38 GLN QB 73 no 20.0 95.8 0.005 0.005 0.000 4 0 no 0.051 0 0
1 38 GLN QE 94 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 39 VAL QG 81 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.040 0 0
1 41 GLN QE 93 no 10.0 95.8 0.021 0.022 0.001 1 0 no 0.056 0 0
1 42 VAL QG 35 no 90.0 100.0 1.510 1.511 0.000 9 1 no 0.079 0 0
1 44 LEU QD 50 no 85.0 98.2 0.297 0.302 0.005 7 0 no 0.214 0 0
1 48 PRO QD 60 no 100.0 98.2 0.116 0.118 0.002 6 1 no 0.055 0 0
1 52 SER QB 87 no 50.0 100.0 0.082 0.082 0.000 2 0 no 0.013 0 0
1 53 LEU QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLN QB 58 no 90.0 94.7 0.102 0.108 0.006 7 4 no 0.142 0 0
1 54 GLN QE 92 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 55 PRO QD 14 no 100.0 98.1 0.535 0.545 0.010 15 7 no 0.142 0 0
1 56 LEU QD 49 no 100.0 100.0 0.661 0.661 0.000 7 0 no 0.000 0 0
1 58 LEU QD 41 no 100.0 98.9 0.509 0.514 0.005 8 2 no 0.174 0 0
1 62 LEU QD 89 no 95.0 100.0 0.884 0.884 0.000 2 1 no 0.000 0 0
1 64 LYS QB 66 no 5.0 20.0 0.001 0.004 0.003 5 0 no 0.171 0 0
1 65 ARG QB 91 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 65 ARG QD 90 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 67 ILE QG 42 no 100.0 100.0 1.886 1.886 0.000 8 3 no 0.039 0 0
1 68 VAL QG 31 no 100.0 100.0 2.503 2.503 0.000 10 5 no 0.000 0 0
1 69 GLU QG 85 no 0.0 0.0 0.000 0.008 0.008 2 0 no 0.143 0 0
1 70 GLN QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 GLN QE 65 no 100.0 99.3 0.300 0.302 0.002 5 0 no 0.179 0 0
1 70 GLN QG 71 no 100.0 99.9 0.762 0.762 0.001 4 0 no 0.078 0 0
1 71 CYS QB 25 no 100.0 99.5 1.931 1.940 0.010 11 6 no 0.127 0 0
1 72 CYS QB 47 no 100.0 99.8 6.075 6.087 0.012 8 6 no 0.145 0 0
1 74 SER QB 64 no 55.0 100.0 0.664 0.664 0.000 5 0 no 0.006 0 0
1 75 ILE QG 80 no 100.0 100.0 2.094 2.094 0.000 3 0 no 0.004 0 0
1 77 SER QB 69 no 100.0 99.9 0.928 0.929 0.001 5 1 no 0.061 0 0
1 78 LEU QB 37 no 100.0 100.0 2.188 2.188 0.000 9 4 no 0.000 0 0
1 78 LEU QD 9 no 100.0 100.0 2.680 2.680 0.000 16 10 no 0.000 0 0
1 79 TYR QB 44 no 100.0 88.0 0.172 0.195 0.023 8 4 no 0.143 0 0
1 79 TYR QD 45 no 100.0 99.7 8.443 8.466 0.023 8 5 no 0.143 0 0
1 79 TYR QE 96 no 100.0 100.0 3.218 3.218 0.000 1 1 no 0.000 0 0
1 80 GLN QB 52 no 100.0 0.0 0.000 0.006 0.006 7 1 no 0.087 0 0
1 80 GLN QE 78 no 100.0 99.7 0.281 0.282 0.001 4 4 no 0.076 0 0
1 80 GLN QG 39 no 40.0 57.5 0.013 0.023 0.010 9 5 no 0.126 0 0
1 81 LEU QB 19 no 100.0 99.5 1.393 1.400 0.007 13 7 no 0.120 0 0
1 81 LEU QD 5 no 100.0 100.0 9.139 9.139 0.000 25 10 no 0.000 0 0
1 82 GLU QB 63 no 100.0 100.0 0.015 0.015 0.000 5 0 no 0.104 0 0
1 82 GLU QG 16 no 100.0 99.2 1.142 1.151 0.009 14 6 no 0.114 0 0
1 83 ASN QB 30 no 100.0 96.0 0.808 0.842 0.034 10 5 no 0.148 0 0
1 83 ASN QD 84 no 100.0 99.9 0.395 0.395 0.000 3 3 no 0.027 0 0
1 84 TYR QB 21 no 100.0 93.6 0.247 0.263 0.017 13 9 no 0.132 0 0
1 84 TYR QD 20 no 100.0 99.8 29.610 29.659 0.049 13 8 no 0.155 0 0
1 84 TYR QE 54 no 100.0 100.0 28.821 28.829 0.008 7 3 no 0.122 0 0
1 85 CYS QB 18 no 100.0 97.3 1.632 1.676 0.045 13 3 no 0.166 0 0
1 86 ASN QB 43 no 100.0 97.7 0.376 0.384 0.009 8 4 no 0.096 0 0
1 86 ASN QD 77 no 100.0 99.7 0.433 0.434 0.001 4 4 no 0.078 0 0
stop_
save_
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