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 |
|
|
648442 |
6ujv   |
30503 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6ujv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 87
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 4.6
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 7.046
_Stereo_assign_list.Total_e_high_states 374.687
_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 LEU QD 87 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 LEU QD 86 no 93.3 99.7 0.410 0.411 0.001 1 0 no 0.127 0 0
1 20 LEU QD 85 no 100.0 100.0 2.658 2.658 0.000 1 0 no 0.059 0 0
1 30 VAL QG 12 no 100.0 99.8 11.349 11.368 0.019 6 1 no 0.394 0 0
1 33 LEU QD 9 no 100.0 99.3 16.075 16.193 0.118 7 1 no 0.420 0 0
1 36 LEU QD 18 no 100.0 99.9 14.404 14.416 0.012 5 0 no 0.218 0 0
1 39 VAL QG 27 no 100.0 99.7 5.935 5.955 0.020 4 0 no 0.310 0 0
1 42 VAL QG 63 no 100.0 89.4 0.032 0.035 0.004 2 0 no 0.230 0 0
1 43 LEU QD 17 no 100.0 99.7 6.311 6.329 0.018 5 0 no 0.201 0 0
1 45 LEU QB 62 no 100.0 0.0 0.000 0.106 0.106 2 0 no 0.682 0 2
1 45 LEU QD 30 no 100.0 99.1 3.190 3.219 0.029 4 1 no 0.331 0 0
1 46 VAL QG 6 no 100.0 98.1 9.868 10.059 0.191 7 0 no 0.489 0 0
1 49 VAL QG 3 no 100.0 96.4 13.438 13.943 0.505 9 1 no 0.566 0 9
1 51 GLN QB 61 no 100.0 0.0 0.000 0.124 0.124 2 0 no 0.643 0 4
1 56 LEU QD 84 no 100.0 99.4 4.655 4.684 0.029 1 0 no 0.267 0 0
1 90 VAL QG 83 no 86.7 81.7 2.193 2.683 0.490 1 0 yes 1.025 1 12
1 91 ASN QD 60 no 0.0 0.0 0.000 0.344 0.344 2 0 no 0.622 0 7
1 94 LEU QD 39 no 100.0 99.7 3.034 3.043 0.009 3 0 no 0.152 0 0
1 96 LEU QD 42 no 100.0 99.9 7.959 7.971 0.011 3 2 no 0.214 0 0
1 100 ASP QB 33 no 0.0 0.0 0.000 0.064 0.064 4 2 no 0.663 0 2
1 101 LEU QD 26 no 100.0 100.0 6.547 6.550 0.003 4 0 no 0.138 0 0
1 104 LEU QD 38 no 100.0 99.6 6.042 6.064 0.022 3 0 no 0.229 0 0
1 112 LEU QD 59 no 73.3 98.5 0.905 0.919 0.014 2 0 no 0.234 0 0
1 116 LEU QD 82 no 73.3 99.6 0.180 0.181 0.001 1 0 no 0.067 0 0
1 117 LEU QD 58 no 100.0 99.9 4.114 4.119 0.004 2 0 no 0.195 0 0
1 119 VAL QG 81 no 26.7 74.2 0.044 0.059 0.015 1 0 no 0.257 0 0
1 123 VAL QG 80 no 100.0 100.0 0.008 0.008 0.000 1 0 no 0.244 0 0
1 125 LEU QD 57 no 93.3 99.7 3.021 3.030 0.008 2 0 no 0.305 0 0
1 126 LEU QD 25 no 100.0 99.1 4.554 4.594 0.039 4 0 no 0.278 0 0
2 2 LEU QD 79 no 66.7 100.0 0.741 0.741 0.000 1 0 no 0.000 0 0
2 4 LEU QD 78 no 73.3 97.6 0.674 0.690 0.016 1 0 no 0.341 0 0
2 20 LEU QD 77 no 80.0 99.9 0.831 0.831 0.000 1 0 no 0.086 0 0
2 30 VAL QG 11 no 100.0 99.9 11.104 11.115 0.012 6 1 no 0.164 0 0
2 33 LEU QD 8 no 100.0 91.0 1.833 2.014 0.181 7 1 no 0.427 0 0
2 36 LEU QD 16 no 100.0 99.9 14.369 14.377 0.008 5 0 no 0.184 0 0
2 39 VAL QG 24 no 100.0 99.8 5.041 5.050 0.010 4 0 no 0.143 0 0
2 42 VAL QG 56 no 93.3 68.3 0.090 0.131 0.042 2 0 no 0.260 0 0
2 43 LEU QD 15 no 100.0 99.5 7.069 7.106 0.037 5 0 no 0.245 0 0
2 45 LEU QB 55 no 100.0 0.0 0.000 0.134 0.134 2 0 no 0.657 0 3
2 45 LEU QD 29 no 100.0 99.4 2.673 2.689 0.016 4 1 no 0.200 0 0
2 46 VAL QG 5 no 100.0 98.6 10.117 10.257 0.140 7 0 no 0.416 0 0
2 49 VAL QG 2 no 100.0 95.8 10.579 11.043 0.464 9 1 no 0.580 0 7
2 51 GLN QB 54 no 100.0 0.0 0.000 0.350 0.350 2 0 yes 0.667 0 12
2 56 LEU QD 76 no 40.0 99.5 0.704 0.708 0.004 1 0 no 0.208 0 0
2 90 VAL QG 75 no 66.7 83.9 0.166 0.197 0.032 1 0 no 0.268 0 0
2 91 ASN QD 53 no 100.0 0.0 0.000 0.049 0.049 2 0 no 0.258 0 0
2 94 LEU QD 37 no 100.0 99.9 2.939 2.941 0.003 3 0 no 0.102 0 0
2 96 LEU QD 41 no 100.0 99.9 7.684 7.691 0.007 3 2 no 0.158 0 0
2 100 ASP QB 32 no 100.0 0.0 0.000 0.007 0.007 4 2 no 0.158 0 0
2 101 LEU QD 23 no 100.0 100.0 5.140 5.143 0.002 4 0 no 0.118 0 0
2 104 LEU QD 36 no 100.0 99.8 8.877 8.897 0.020 3 0 no 0.196 0 0
2 112 LEU QD 52 no 100.0 99.8 0.449 0.450 0.001 2 0 no 0.086 0 0
2 116 LEU QD 74 no 53.3 78.6 0.084 0.107 0.023 1 0 no 0.237 0 0
2 117 LEU QD 51 no 100.0 100.0 3.642 3.642 0.000 2 0 no 0.047 0 0
2 119 VAL QG 73 no 20.0 81.8 0.015 0.019 0.003 1 0 no 0.175 0 0
2 123 VAL QG 72 no 100.0 100.0 0.005 0.005 0.000 1 0 no 0.210 0 0
2 125 LEU QD 50 no 100.0 100.0 3.823 3.824 0.001 2 0 no 0.072 0 0
2 126 LEU QD 22 no 100.0 98.6 7.105 7.205 0.100 4 0 no 0.519 0 1
3 2 LEU QD 71 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 4 LEU QD 70 no 80.0 99.1 0.425 0.429 0.004 1 0 no 0.247 0 0
3 20 LEU QD 69 no 60.0 100.0 0.628 0.629 0.000 1 0 no 0.049 0 0
3 30 VAL QG 10 no 100.0 99.9 11.945 11.951 0.006 6 1 no 0.100 0 0
3 33 LEU QD 7 no 100.0 99.1 14.570 14.708 0.138 7 1 no 0.459 0 0
3 36 LEU QD 14 no 100.0 99.9 16.793 16.802 0.009 5 0 no 0.164 0 0
3 39 VAL QG 21 no 100.0 99.5 5.482 5.511 0.029 4 0 no 0.435 0 0
3 42 VAL QG 49 no 60.0 20.8 0.019 0.091 0.072 2 0 no 0.456 0 0
3 43 LEU QD 13 no 100.0 99.8 6.110 6.124 0.014 5 0 no 0.191 0 0
3 45 LEU QB 48 no 100.0 0.0 0.000 0.080 0.080 2 0 no 0.577 0 1
3 45 LEU QD 28 no 100.0 99.4 3.396 3.416 0.020 4 1 no 0.275 0 0
3 46 VAL QG 4 no 100.0 98.8 10.934 11.063 0.129 7 0 no 0.423 0 0
3 49 VAL QG 1 no 100.0 95.2 15.025 15.778 0.753 9 1 yes 0.675 0 21
3 51 GLN QB 47 no 100.0 0.0 0.000 0.150 0.150 2 0 no 0.658 0 4
3 56 LEU QD 68 no 100.0 99.9 4.104 4.108 0.004 1 0 no 0.153 0 0
3 90 VAL QG 67 no 73.3 93.6 0.199 0.213 0.014 1 0 no 0.203 0 0
3 91 ASN QD 46 no 100.0 0.0 0.000 0.057 0.057 2 0 no 0.315 0 0
3 94 LEU QD 35 no 100.0 99.9 2.831 2.835 0.004 3 0 no 0.106 0 0
3 96 LEU QD 40 no 100.0 99.9 9.667 9.676 0.009 3 2 no 0.205 0 0
3 100 ASP QB 31 no 0.0 0.0 0.000 0.081 0.081 4 2 no 0.638 0 3
3 101 LEU QD 20 no 100.0 100.0 7.323 7.325 0.002 4 0 no 0.112 0 0
3 104 LEU QD 34 no 100.0 99.7 8.490 8.516 0.026 3 0 no 0.221 0 0
3 112 LEU QD 45 no 80.0 100.0 0.206 0.206 0.000 2 0 no 0.000 0 0
3 116 LEU QD 66 no 86.7 51.1 0.015 0.030 0.015 1 0 no 0.297 0 0
3 117 LEU QD 44 no 93.3 99.2 2.499 2.518 0.019 2 0 no 0.423 0 0
3 119 VAL QG 65 no 86.7 18.3 0.003 0.017 0.014 1 0 no 0.234 0 0
3 123 VAL QG 64 no 13.3 78.2 0.014 0.018 0.004 1 0 no 0.196 0 0
3 125 LEU QD 43 no 100.0 99.9 4.446 4.449 0.003 2 0 no 0.119 0 0
3 126 LEU QD 19 no 100.0 86.5 9.834 11.365 1.532 4 0 yes 1.400 11 17
stop_
save_
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