NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
585104 |
2mv0   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mv0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 50
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 6.0
_Stereo_assign_list.Deassign_count 50
_Stereo_assign_list.Deassign_percentage 100.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 1326.253
_Stereo_assign_list.Total_e_high_states 1885.841
_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 7 LEU QD 5 no 60.0 4.9 1.088 22.390 21.302 34 9 yes 3.009 61 102
1 8 VAL QG 41 no 100.0 94.3 19.208 20.378 1.170 12 0 yes 1.132 1 20
1 20 LEU QD 4 no 50.0 6.4 2.592 40.590 37.998 35 16 yes 3.489 81 107
1 23 VAL QG 13 no 60.0 7.8 2.492 32.002 29.511 28 11 yes 2.965 40 81
1 35 VAL QG 10 no 100.0 72.1 30.081 41.724 11.643 29 9 yes 2.706 24 44
1 37 VAL QG 9 no 90.0 80.2 26.719 33.320 6.601 29 7 yes 2.765 13 36
1 43 LEU QD 34 yes 100.0 15.0 15.773 105.378 89.605 17 0 yes 6.733 95 136
1 50 VAL QG 44 no 0.0 0.0 0.000 1.435 1.435 8 0 yes 1.791 5 10
1 75 LEU QD 43 no 20.0 0.0 0.000 4.122 4.122 8 0 yes 2.351 14 22
1 76 LEU QD 24 no 70.0 23.6 8.635 36.540 27.904 23 0 yes 4.311 68 108
1 89 LEU QD 23 no 90.0 27.6 11.878 43.062 31.184 24 8 yes 4.158 72 88
1 97 VAL QG 6 no 80.0 48.9 21.689 44.383 22.694 33 8 yes 3.844 59 96
1 103 LEU QD 31 no 60.0 10.0 2.582 25.803 23.221 19 3 yes 4.291 49 80
1 110 VAL QG 39 no 100.0 55.2 15.168 27.459 12.291 16 7 yes 3.006 22 43
1 113 LEU QD 50 no 100.0 0.0 0.000 0.414 0.414 4 0 yes 0.868 0 6
1 115 LEU QD 49 no 100.0 0.0 0.000 1.465 1.465 6 0 yes 1.417 7 13
1 121 LEU QD 37 no 60.0 8.2 4.491 54.478 49.988 17 5 yes 8.602 45 56
1 122 LEU QD 32 no 50.0 15.1 9.000 59.790 50.790 19 10 yes 8.189 56 77
1 135 LEU QD 26 no 80.0 38.0 17.352 45.618 28.267 22 9 yes 4.856 63 88
1 139 LEU QD 20 no 80.0 24.1 9.082 37.730 28.648 25 7 yes 4.414 81 121
1 147 LEU QD 40 no 60.0 11.2 3.367 30.056 26.689 13 1 yes 6.701 30 39
1 151 LEU QD 29 no 60.0 21.1 15.081 71.390 56.310 20 5 yes 4.890 91 106
1 160 LEU QD 15 no 70.0 13.7 8.754 63.933 55.179 27 6 yes 6.322 73 110
1 181 VAL QG 28 no 90.0 34.2 45.634 133.322 87.688 21 4 yes 7.152 82 91
1 183 VAL QG 22 no 50.0 4.4 2.154 49.003 46.849 24 7 yes 4.680 89 110
1 192 LEU QD 1 no 60.0 19.3 6.745 34.881 28.136 39 16 yes 3.772 72 113
1 195 LEU QD 25 no 60.0 16.5 6.135 37.142 31.007 23 10 yes 4.680 91 114
1 196 VAL QG 19 no 80.0 43.6 21.207 48.633 27.426 26 8 yes 3.300 56 111
1 198 LEU QD 35 no 80.0 7.4 3.238 43.588 40.350 17 2 yes 3.515 78 112
1 240 VAL QG 46 no 0.0 0.0 0.000 13.525 13.525 8 2 yes 3.026 30 33
1 244 VAL QG 30 no 50.0 13.4 4.127 30.705 26.578 19 0 yes 4.241 55 73
1 246 VAL QG 42 yes 80.0 7.0 4.357 62.680 58.323 8 0 yes 6.705 48 48
1 247 LEU QD 48 no 100.0 0.0 0.000 0.340 0.340 6 0 yes 1.074 2 4
1 259 VAL QG 27 no 80.0 32.1 10.493 32.691 22.198 21 4 yes 3.810 45 66
1 261 VAL QG 11 no 90.0 68.6 50.905 74.191 23.286 29 10 yes 4.340 48 75
1 262 LEU QD 38 no 60.0 21.3 5.815 27.257 21.441 16 1 yes 4.406 41 72
1 275 LEU QD 33 no 60.0 35.9 6.433 17.902 11.469 18 4 yes 3.023 28 55
1 280 LEU QD 17 no 80.0 37.4 19.297 51.540 32.243 26 4 yes 2.862 77 116
1 284 LEU QD 14 no 70.0 25.9 4.327 16.703 12.376 28 13 yes 3.598 32 49
1 285 LEU QD 45 no 100.0 0.0 0.000 2.573 2.573 8 2 yes 3.459 6 9
1 290 LEU QD 3 no 60.0 11.9 5.779 48.567 42.787 35 14 yes 3.729 97 133
1 293 VAL QG 16 yes 100.0 66.8 24.249 36.294 12.045 27 9 yes 2.093 28 63
1 299 LEU QD 47 no 10.0 0.0 0.000 9.175 9.175 6 0 yes 2.998 18 28
1 302 VAL QG 8 no 90.0 75.2 35.640 47.365 11.725 30 10 yes 2.845 42 78
1 304 LEU QD 12 no 60.0 18.0 6.071 33.778 27.707 28 8 yes 4.738 52 79
1 311 LEU QD 36 no 70.0 50.2 14.940 29.745 14.805 17 5 yes 3.528 30 56
1 343 VAL QG 18 no 70.0 7.9 2.265 28.650 26.384 26 8 yes 3.662 47 88
1 347 VAL QG 21 no 50.0 38.8 7.759 19.984 12.225 25 8 yes 2.976 26 49
1 357 VAL QG 7 no 70.0 12.4 5.274 42.468 37.194 30 7 yes 3.470 89 128
1 361 LEU QD 2 no 100.0 59.9 41.712 69.680 27.968 37 13 yes 3.032 78 131
stop_
save_
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