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 |
|
|
576240 |
2m8b   |
19237 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m8b
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 71
_Stereo_assign_list.Swap_count 24
_Stereo_assign_list.Swap_percentage 33.8
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 8.5
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 9.982
_Stereo_assign_list.Total_e_high_states 93.423
_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 60 no 90.0 89.7 0.369 0.411 0.042 5 1 no 0.584 0 1
1 2 ARG QG 54 no 90.0 91.0 0.029 0.032 0.003 6 1 no 0.531 0 1
1 3 LEU QB 2 no 100.0 98.3 1.864 1.896 0.032 19 6 no 0.223 0 0
1 3 LEU QD 1 no 100.0 98.9 25.937 26.212 0.275 28 12 no 0.111 0 0
1 5 GLU QG 29 yes 100.0 99.0 0.670 0.676 0.007 9 0 no 0.129 0 0
1 6 LYS QB 21 yes 80.0 50.0 0.352 0.704 0.352 12 4 yes 1.201 2 3
1 6 LYS QD 39 no 70.0 28.4 0.179 0.631 0.452 8 4 no 0.821 0 2
1 6 LYS QG 57 no 70.0 92.2 0.032 0.035 0.003 6 4 no 0.093 0 0
1 7 PRO QB 32 yes 100.0 99.6 0.482 0.483 0.002 9 3 no 0.120 0 0
1 7 PRO QD 13 no 100.0 99.3 1.122 1.130 0.008 14 8 no 0.111 0 0
1 7 PRO QG 50 no 100.0 100.0 0.039 0.039 0.000 7 5 no 0.000 0 0
1 8 SER QB 20 no 60.0 31.1 0.400 1.287 0.887 12 4 yes 1.322 3 7
1 9 GLY QA 65 no 90.0 100.0 0.026 0.026 0.000 3 0 no 0.000 0 0
1 11 TRP QB 10 yes 100.0 91.4 0.553 0.605 0.052 14 3 no 0.204 0 0
1 13 GLY QA 59 no 70.0 11.7 0.043 0.368 0.325 5 1 no 0.194 0 0
1 14 VAL QG 25 no 40.0 47.1 0.768 1.629 0.861 10 1 yes 2.164 5 12
1 15 CYS QB 44 no 50.0 19.6 0.027 0.138 0.111 7 0 no 0.426 0 0
1 16 GLY QA 48 no 100.0 74.2 4.746 6.399 1.653 7 3 no 0.135 0 0
1 17 ASN QB 33 no 60.0 16.9 0.189 1.123 0.934 9 4 yes 1.362 4 4
1 17 ASN QD 61 yes 90.0 91.0 1.081 1.188 0.107 5 4 no 0.947 0 1
1 18 ASN QB 31 no 60.0 90.0 0.138 0.154 0.015 9 3 no 0.774 0 2
1 18 ASN QD 47 no 100.0 97.0 0.527 0.543 0.016 7 3 no 0.284 0 0
1 19 GLY QA 37 no 90.0 75.2 0.202 0.269 0.066 8 2 no 0.289 0 0
1 21 CYS QB 24 yes 80.0 82.6 0.382 0.463 0.081 10 0 no 0.639 0 2
1 22 ARG QB 46 no 100.0 99.8 0.735 0.736 0.001 7 3 no 0.118 0 0
1 22 ARG QD 16 yes 90.0 90.0 0.582 0.647 0.065 12 1 no 0.565 0 2
1 22 ARG QG 66 yes 100.0 100.0 0.528 0.528 0.000 3 1 no 0.000 0 0
1 23 ASN QB 22 no 90.0 63.4 0.098 0.155 0.057 11 3 no 0.249 0 0
1 23 ASN QD 56 yes 100.0 97.1 0.425 0.438 0.013 6 3 no 0.183 0 0
1 24 GLN QB 8 yes 100.0 59.8 0.994 1.662 0.668 16 6 no 0.500 0 0
1 24 GLN QE 11 yes 100.0 99.9 1.132 1.133 0.001 14 6 no 0.056 0 0
1 24 GLN QG 71 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 25 CYS QB 28 yes 100.0 99.7 0.437 0.439 0.002 9 0 no 0.060 0 0
1 26 ILE QG 43 no 100.0 100.0 0.414 0.414 0.000 7 0 no 0.000 0 0
1 27 ARG QB 42 no 100.0 94.0 0.082 0.088 0.005 7 0 no 0.132 0 0
1 27 ARG QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ARG QG 41 no 50.0 49.6 0.235 0.475 0.239 7 0 no 0.652 0 3
1 28 LEU QB 9 yes 100.0 82.1 0.242 0.295 0.053 15 6 no 0.000 0 0
1 28 LEU QD 5 yes 100.0 98.6 19.389 19.658 0.270 17 7 no 0.423 0 0
1 29 GLU QB 18 no 90.0 88.6 0.314 0.355 0.041 12 3 no 0.478 0 0
1 29 GLU QG 19 yes 100.0 98.6 0.379 0.385 0.006 12 4 no 0.144 0 0
1 30 LYS QB 35 yes 100.0 100.0 0.168 0.168 0.000 8 0 no 0.013 0 0
1 30 LYS QD 70 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 ARG QB 58 no 100.0 93.9 0.133 0.141 0.009 5 0 no 0.091 0 0
1 32 ARG QD 69 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 ARG QG 63 no 100.0 34.9 0.005 0.015 0.010 4 0 no 0.168 0 0
1 33 HIS QB 17 yes 100.0 99.8 0.815 0.816 0.002 12 3 no 0.070 0 0
1 34 GLY QA 14 no 100.0 99.8 2.933 2.937 0.004 13 0 no 0.111 0 0
1 35 SER QB 64 no 30.0 28.6 0.037 0.129 0.092 3 0 no 0.613 0 1
1 36 CYS QB 52 no 60.0 62.7 0.466 0.744 0.277 6 0 no 0.832 0 4
1 37 ASN QB 55 no 100.0 99.6 4.079 4.095 0.017 6 2 no 0.257 0 0
1 37 ASN QD 3 no 60.0 55.0 0.157 0.286 0.129 17 5 no 0.789 0 4
1 38 TYR QB 27 no 100.0 100.0 0.001 0.001 0.000 9 0 no 0.057 0 0
1 40 PHE QB 15 yes 100.0 99.4 1.291 1.298 0.007 12 0 no 0.112 0 0
1 41 PRO QB 26 no 100.0 100.0 0.057 0.057 0.000 10 5 no 0.318 0 0
1 41 PRO QD 49 yes 100.0 100.0 0.257 0.257 0.000 7 4 no 0.000 0 0
1 41 PRO QG 51 no 100.0 98.2 1.174 1.195 0.021 7 6 no 0.045 0 0
1 43 HIS QB 34 no 100.0 100.0 0.060 0.060 0.000 8 0 no 0.000 0 0
1 44 LYS QB 36 no 80.0 7.6 0.040 0.530 0.490 8 1 yes 0.793 0 8
1 44 LYS QD 53 no 100.0 97.7 0.151 0.155 0.004 6 1 no 0.144 0 0
1 44 LYS QE 68 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 44 LYS QG 45 no 90.0 96.8 0.767 0.792 0.025 7 1 no 0.242 0 0
1 45 CYS QB 23 yes 100.0 100.0 0.614 0.614 0.000 11 5 no 0.000 0 0
1 46 ILE QG 4 yes 100.0 98.2 0.385 0.392 0.007 17 6 no 0.107 0 0
1 47 CYS QB 6 yes 80.0 17.1 0.236 1.384 1.147 16 2 yes 0.727 0 24
1 48 TYR QB 7 no 100.0 100.0 2.080 2.080 0.001 16 6 no 0.050 0 0
1 49 PHE QB 30 no 100.0 99.1 0.461 0.465 0.004 9 2 no 0.123 0 0
1 50 PRO QB 38 yes 100.0 94.8 0.154 0.163 0.009 8 4 no 0.178 0 0
1 50 PRO QD 12 yes 100.0 94.4 0.353 0.374 0.021 14 8 no 0.123 0 0
1 50 PRO QG 40 no 100.0 99.2 0.411 0.415 0.003 8 6 no 0.111 0 0
1 51 CYS QB 62 no 20.0 91.8 0.011 0.012 0.001 4 0 no 0.074 0 0
stop_
save_
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