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 |
|
|
567011 |
2me0   |
19511 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2me0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 71
_Stereo_assign_list.Swap_count 15
_Stereo_assign_list.Swap_percentage 21.1
_Stereo_assign_list.Deassign_count 19
_Stereo_assign_list.Deassign_percentage 26.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 49.943
_Stereo_assign_list.Total_e_high_states 175.279
_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 8 ARG QB 66 no 70.0 50.3 0.067 0.132 0.066 2 0 no 0.667 0 4
1 9 ARG QB 54 yes 85.0 85.5 0.215 0.251 0.036 5 0 no 0.495 0 0
1 9 ARG QG 44 no 15.0 99.9 0.018 0.018 0.000 6 0 no 0.016 0 0
1 10 ARG QB 53 no 35.0 36.1 0.055 0.153 0.098 5 0 no 0.690 0 4
1 10 ARG QG 60 no 40.0 84.8 0.009 0.011 0.002 4 0 no 0.091 0 0
1 11 ARG QB 62 no 60.0 58.6 0.235 0.401 0.166 3 0 no 0.925 0 13
1 14 PHE QB 16 yes 100.0 96.3 3.024 3.141 0.117 11 4 no 0.092 0 0
1 14 PHE QD 7 yes 100.0 97.9 24.490 25.024 0.534 20 8 no 0.106 0 0
1 16 SER QB 49 no 50.0 7.2 0.250 3.478 3.228 6 3 no 0.955 0 16
1 17 GLU QB 34 no 90.0 83.0 2.405 2.898 0.494 7 1 yes 1.275 4 11
1 18 GLN QB 11 no 90.0 70.3 1.976 2.811 0.835 13 5 yes 1.376 4 8
1 18 GLN QE 10 no 85.0 73.8 0.540 0.733 0.192 14 9 yes 1.323 2 3
1 19 LEU QB 13 no 100.0 93.8 5.032 5.366 0.333 12 7 no 0.059 0 0
1 19 LEU QD 2 no 40.0 6.2 0.802 12.934 12.132 28 14 yes 2.392 16 61
1 20 LEU QB 27 no 75.0 92.6 0.042 0.046 0.003 8 2 no 0.322 0 0
1 21 GLU QB 52 no 90.0 74.0 0.037 0.050 0.013 5 0 no 0.367 0 0
1 21 GLU QG 8 yes 95.0 99.1 1.981 2.000 0.018 15 5 no 0.112 0 0
1 22 LEU QB 9 no 100.0 99.7 1.765 1.770 0.005 14 4 no 0.080 0 0
1 22 LEU QD 1 no 50.0 16.6 2.277 13.755 11.478 30 13 yes 3.542 53 101
1 23 GLU QB 43 yes 100.0 99.7 1.908 1.914 0.006 6 0 no 0.083 0 0
1 23 GLU QG 26 yes 90.0 99.3 0.186 0.188 0.001 8 1 no 0.071 0 0
1 27 HIS QB 30 no 85.0 88.9 0.071 0.079 0.009 7 0 no 0.644 0 2
1 29 LYS QB 59 no 100.0 99.7 0.580 0.582 0.002 4 0 no 0.078 0 0
1 29 LYS QG 33 yes 85.0 72.0 0.738 1.026 0.288 7 1 yes 1.050 1 1
1 30 LYS QB 42 no 90.0 41.9 0.006 0.015 0.009 6 0 no 0.250 0 0
1 32 LEU QD 3 no 50.0 10.7 0.612 5.716 5.104 24 4 yes 2.467 35 71
1 34 LEU QB 48 no 90.0 98.7 0.128 0.130 0.002 6 2 no 0.080 0 0
1 34 LEU QD 47 yes 85.0 47.1 0.130 0.276 0.146 6 2 yes 1.400 1 2
1 36 GLU QB 15 no 70.0 5.2 0.031 0.601 0.570 11 3 no 0.525 0 2
1 37 ARG QB 55 yes 95.0 97.4 0.129 0.132 0.003 5 1 no 0.105 0 0
1 39 GLN QB 23 yes 100.0 99.8 1.209 1.211 0.002 9 3 no 0.070 0 0
1 39 GLN QE 64 no 55.0 94.1 0.033 0.036 0.002 3 1 no 0.087 0 0
1 39 GLN QG 14 no 80.0 23.0 0.023 0.102 0.078 11 2 no 0.687 0 3
1 44 LEU QD 5 no 95.0 78.5 14.829 18.889 4.059 23 7 yes 1.969 7 8
1 45 LYS QB 35 no 80.0 76.6 0.694 0.906 0.212 7 3 no 0.979 0 5
1 45 LYS QE 67 no 35.0 84.9 0.121 0.142 0.021 2 1 no 0.621 0 1
1 46 LEU QB 25 no 100.0 91.9 0.093 0.101 0.008 9 4 no 0.106 0 0
1 46 LEU QD 6 yes 100.0 77.9 8.059 10.350 2.292 22 12 no 0.258 0 0
1 47 SER QB 46 yes 75.0 94.9 0.659 0.694 0.036 6 1 no 0.674 0 1
1 48 GLU QB 65 no 40.0 34.0 0.001 0.004 0.002 2 0 no 0.096 0 0
1 48 GLU QG 29 no 30.0 96.9 0.036 0.037 0.001 7 0 no 0.100 0 0
1 49 VAL QG 18 no 75.0 88.8 3.842 4.324 0.483 10 1 yes 1.823 2 7
1 50 GLN QB 20 no 45.0 91.3 0.010 0.011 0.001 10 4 no 0.083 0 0
1 50 GLN QE 12 no 100.0 99.3 1.109 1.117 0.008 12 7 no 0.087 0 0
1 50 GLN QG 24 no 100.0 99.7 4.954 4.969 0.015 9 4 no 0.105 0 0
1 51 VAL QG 4 no 100.0 98.4 29.922 30.401 0.480 24 9 no 0.674 0 1
1 52 LYS QB 41 no 70.0 70.2 0.454 0.647 0.193 6 0 yes 1.583 7 7
1 53 ILE QG 32 no 100.0 100.0 1.254 1.254 0.000 7 1 no 0.051 0 0
1 54 TRP QB 58 no 70.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 55 PHE QB 51 no 75.0 13.3 0.018 0.134 0.116 5 0 no 0.604 0 5
1 56 GLN QB 19 no 60.0 16.0 0.008 0.049 0.041 10 4 no 0.282 0 0
1 56 GLN QE 17 yes 90.0 76.4 0.442 0.579 0.136 11 5 yes 1.072 1 4
1 57 ASN QB 57 no 85.0 94.2 0.675 0.716 0.041 4 0 no 0.753 0 1
1 57 ASN QD 40 no 65.0 81.0 0.088 0.108 0.021 6 0 no 0.603 0 1
1 58 ARG QB 22 no 65.0 48.2 0.594 1.232 0.638 9 1 yes 2.371 4 5
1 58 ARG QG 70 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 59 ARG QB 69 no 10.0 7.3 0.008 0.111 0.103 1 0 no 0.924 0 3
1 59 ARG QG 71 no 50.0 4.5 0.029 0.641 0.612 1 1 yes 1.081 1 4
1 61 LYS QB 31 no 100.0 99.6 1.708 1.715 0.007 7 1 no 0.089 0 0
1 61 LYS QD 45 no 65.0 81.9 1.252 1.528 0.276 6 1 yes 1.819 1 5
1 61 LYS QG 28 no 60.0 69.8 0.196 0.281 0.085 7 0 yes 1.254 1 7
1 62 TRP QB 39 yes 100.0 99.9 0.677 0.677 0.000 6 0 no 0.046 0 0
1 63 LYS QB 21 no 100.0 98.6 0.537 0.545 0.008 9 0 no 0.083 0 0
1 63 LYS QG 56 no 95.0 98.4 0.027 0.027 0.000 4 0 no 0.324 0 0
1 64 ARG QB 38 no 50.0 39.9 0.229 0.575 0.346 6 0 yes 1.371 3 6
1 64 ARG QG 50 no 60.0 93.3 0.606 0.649 0.044 5 0 no 0.375 0 0
1 65 ILE QG 37 no 100.0 85.9 0.013 0.015 0.002 6 0 no 0.321 0 0
1 66 LYS QB 36 no 100.0 99.7 0.615 0.617 0.002 6 0 no 0.081 0 0
1 69 ASN QB 63 no 55.0 16.3 0.375 2.305 1.930 3 1 yes 1.324 7 14
1 69 ASN QD 68 yes 100.0 99.8 0.189 0.189 0.000 1 0 no 0.079 0 0
1 70 VAL QG 61 no 65.0 0.3 0.006 1.757 1.751 4 1 yes 2.275 13 21
stop_
save_
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