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 |
|
|
607180 |
5jtr   |
30086 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5jtr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 81
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.2
_Stereo_assign_list.Deassign_count 42
_Stereo_assign_list.Deassign_percentage 51.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 180.175
_Stereo_assign_list.Total_e_high_states 387.820
_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 31 VAL QG 28 no 70.0 86.6 6.724 7.763 1.039 8 2 yes 2.033 7 18
1 40 VAL QG 23 no 55.0 8.6 0.372 4.321 3.949 9 7 yes 4.194 13 18
1 42 LEU QD 56 no 45.0 20.8 0.745 3.582 2.837 5 5 yes 2.557 5 11
1 44 LEU QD 55 no 90.0 95.8 1.195 1.247 0.052 5 3 no 0.662 0 2
1 51 LEU QD 79 no 55.0 100.0 0.030 0.030 0.000 2 1 no 0.000 0 0
1 55 VAL QG 17 no 100.0 100.0 2.397 2.397 0.000 9 1 no 0.000 0 0
1 58 VAL QG 52 no 100.0 100.0 0.738 0.738 0.000 5 1 no 0.000 0 0
1 59 VAL QG 58 no 100.0 100.0 0.947 0.947 0.000 4 0 no 0.000 0 0
1 60 LEU QD 39 no 100.0 100.0 5.180 5.180 0.000 7 3 no 0.011 0 0
1 62 VAL QG 6 no 100.0 98.2 3.972 4.045 0.074 11 6 yes 1.064 1 1
1 64 VAL QG 29 no 100.0 83.2 4.701 5.651 0.950 8 5 no 0.458 0 0
1 68 LEU QD 5 no 100.0 99.3 4.800 4.833 0.033 11 2 no 0.465 0 0
1 75 LEU QD 73 no 100.0 100.0 3.198 3.198 0.000 2 0 no 0.063 0 0
1 78 VAL QG 15 no 100.0 100.0 5.553 5.553 0.000 9 0 no 0.000 0 0
1 98 LEU QD 63 no 55.0 32.7 1.165 3.568 2.403 4 1 yes 2.302 17 23
1 118 VAL QG 26 no 100.0 88.7 1.853 2.088 0.236 8 1 no 0.382 0 0
1 126 LEU QD 13 no 70.0 43.6 1.355 3.105 1.750 10 7 yes 2.475 13 23
1 128 LEU QD 7 no 85.0 53.5 3.640 6.798 3.159 11 9 yes 3.023 19 34
1 131 VAL QG 57 no 60.0 13.9 1.633 11.733 10.100 4 0 yes 4.883 30 35
1 141 LEU QD 72 no 60.0 51.3 2.177 4.244 2.068 2 0 yes 2.783 15 21
2 31 VAL QG 69 no 85.0 80.5 0.763 0.948 0.185 3 1 yes 1.046 2 4
2 40 VAL QG 47 no 95.0 82.0 1.911 2.331 0.420 6 3 yes 1.340 1 2
2 42 LEU QD 3 no 55.0 6.8 0.461 6.807 6.345 13 8 yes 2.968 34 46
2 44 LEU QD 41 no 60.0 25.9 2.738 10.553 7.815 7 4 yes 3.542 31 40
2 51 LEU QD 78 no 100.0 100.0 0.096 0.096 0.000 2 1 no 0.000 0 0
2 55 VAL QG 37 no 100.0 100.0 1.038 1.038 0.000 7 1 no 0.000 0 0
2 58 VAL QG 46 no 95.0 73.8 3.505 4.752 1.247 6 2 yes 1.401 3 8
2 59 VAL QG 44 no 100.0 100.0 5.847 5.847 0.000 6 0 no 0.000 0 0
2 60 LEU QD 11 no 100.0 98.9 6.294 6.364 0.069 10 3 yes 1.007 1 2
2 62 VAL QG 2 no 100.0 85.8 10.290 11.996 1.706 14 7 yes 2.634 12 16
2 64 VAL QG 1 no 95.0 22.9 2.686 11.755 9.068 16 8 yes 4.442 31 39
2 68 LEU QD 51 no 100.0 85.1 7.744 9.102 1.358 5 1 yes 1.999 11 19
2 75 LEU QD 71 no 100.0 100.0 2.844 2.844 0.000 2 0 no 0.000 0 0
2 78 VAL QG 9 no 100.0 100.0 4.178 4.178 0.000 10 0 no 0.092 0 0
2 98 LEU QD 45 no 50.0 3.5 0.123 3.517 3.394 6 2 yes 2.224 18 34
2 118 VAL QG 19 no 90.0 44.2 1.543 3.490 1.947 9 3 yes 2.423 4 7
2 126 LEU QD 4 no 60.0 11.9 3.493 29.423 25.929 13 9 yes 4.797 76 106
2 128 LEU QD 31 no 95.0 78.9 3.929 4.977 1.048 8 6 yes 1.543 4 8
2 131 VAL QG 54 no 50.0 1.1 0.219 19.088 18.869 5 2 yes 6.097 41 50
2 136 LEU QD 62 no 65.0 34.2 2.323 6.800 4.477 4 1 yes 2.424 13 25
3 31 VAL QG 36 no 90.0 4.8 1.391 29.036 27.644 7 1 yes 7.600 23 31
3 40 VAL QG 30 no 40.0 21.9 0.376 1.714 1.338 8 6 yes 2.649 9 15
3 42 LEU QD 77 no 65.0 89.1 0.169 0.190 0.021 2 1 no 0.527 0 1
3 44 LEU QD 64 no 50.0 26.6 0.050 0.186 0.136 4 2 no 0.748 0 2
3 51 LEU QD 68 no 100.0 98.4 0.200 0.203 0.003 3 1 no 0.105 0 0
3 55 VAL QG 16 no 100.0 99.7 1.336 1.340 0.004 9 1 no 0.245 0 0
3 58 VAL QG 61 no 95.0 85.4 1.662 1.947 0.285 4 1 yes 1.661 1 6
3 59 VAL QG 33 no 100.0 99.9 3.792 3.794 0.003 7 0 no 0.215 0 0
3 60 LEU QD 40 no 75.0 77.9 3.729 4.786 1.056 7 4 yes 1.819 6 26
3 62 VAL QG 38 no 100.0 95.0 4.810 5.063 0.253 7 3 no 0.931 0 9
3 64 VAL QG 21 no 100.0 86.1 3.691 4.288 0.597 9 4 yes 2.942 2 5
3 68 LEU QD 50 no 100.0 96.6 2.206 2.282 0.077 5 1 no 0.246 0 0
3 75 LEU QD 32 no 100.0 100.0 3.383 3.383 0.000 7 0 no 0.000 0 0
3 78 VAL QG 14 no 100.0 100.0 4.747 4.747 0.000 9 0 no 0.000 0 0
3 98 LEU QD 76 no 45.0 11.7 0.240 2.057 1.816 2 1 yes 3.134 7 9
3 118 VAL QG 10 no 100.0 77.2 1.535 1.990 0.454 10 2 yes 1.513 4 8
3 126 LEU QD 22 no 75.0 25.0 1.119 4.472 3.353 9 7 yes 3.899 13 24
3 128 LEU QD 42 no 90.0 43.8 0.938 2.143 1.204 7 5 yes 1.035 1 2
3 136 LEU QD 81 no 35.0 12.3 0.002 0.017 0.015 1 0 no 0.438 0 0
3 141 LEU QD 80 no 65.0 52.6 0.893 1.700 0.807 1 0 yes 2.894 4 5
4 31 VAL QG 27 no 30.0 76.4 0.066 0.086 0.020 8 2 no 0.420 0 0
4 40 VAL QG 24 no 65.0 30.0 0.417 1.390 0.972 9 8 yes 2.524 6 20
4 42 LEU QD 65 no 60.0 43.7 0.222 0.507 0.286 4 4 no 0.220 0 0
4 44 LEU QD 60 no 85.0 66.0 3.801 5.763 1.962 4 1 yes 2.575 9 9
4 51 LEU QD 59 no 5.0 100.0 0.000 0.000 0.000 4 1 no 0.000 0 0
4 55 VAL QG 35 no 100.0 100.0 0.406 0.406 0.000 7 1 no 0.000 0 0
4 58 VAL QG 34 no 70.0 25.1 0.468 1.863 1.395 7 1 yes 1.547 21 25
4 59 VAL QG 67 no 100.0 100.0 0.170 0.170 0.000 3 0 no 0.000 0 0
4 60 LEU QD 18 no 100.0 100.0 11.860 11.863 0.003 9 3 no 0.181 0 0
4 62 VAL QG 20 no 100.0 99.9 5.427 5.433 0.006 9 4 no 0.228 0 0
4 64 VAL QG 12 no 100.0 93.7 3.042 3.247 0.205 10 4 no 0.916 0 3
4 68 LEU QD 53 no 100.0 99.7 6.158 6.177 0.019 5 2 no 0.420 0 0
4 75 LEU QD 66 no 100.0 99.9 7.641 7.649 0.008 3 0 no 0.258 0 0
4 78 VAL QG 8 no 100.0 100.0 5.576 5.576 0.000 10 0 no 0.000 0 0
4 98 LEU QD 49 no 50.0 1.3 0.140 11.208 11.068 5 1 yes 4.347 28 36
4 118 VAL QG 25 no 100.0 100.0 2.241 2.241 0.000 8 0 no 0.000 0 0
4 126 LEU QD 48 yes 75.0 66.1 0.632 0.957 0.325 6 6 no 0.916 0 3
4 128 LEU QD 43 no 95.0 72.4 3.219 4.445 1.226 7 6 yes 1.802 1 6
4 131 VAL QG 75 no 40.0 4.9 0.242 4.894 4.652 2 1 yes 3.324 13 15
4 136 LEU QD 74 no 55.0 0.4 0.017 4.458 4.441 2 1 yes 4.955 18 20
4 141 LEU QD 70 no 65.0 72.4 5.230 7.219 1.989 2 0 yes 2.705 11 17
stop_
save_
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