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 |
|
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376819 |
1ftt   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ftt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 79
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 10.1
_Stereo_assign_list.Deassign_count 23
_Stereo_assign_list.Deassign_percentage 29.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 36.381
_Stereo_assign_list.Total_e_high_states 71.844
_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 4 LYS QB 79 no 30.0 5.0 0.017 0.332 0.316 2 0 yes 1.163 3 5
1 5 ARG QB 78 no 55.0 67.5 0.249 0.369 0.120 2 0 no 0.759 0 4
1 6 ARG QB 73 no 55.0 17.0 0.146 0.856 0.710 3 0 yes 1.094 5 21
1 7 VAL QG 62 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 9 PHE QB 32 no 95.0 86.6 0.868 1.002 0.134 12 0 no 0.947 0 1
1 10 SER QB 20 no 100.0 93.0 1.488 1.601 0.113 14 0 no 0.415 0 0
1 11 GLN QB 31 no 100.0 68.1 0.159 0.234 0.075 12 0 no 0.285 0 0
1 11 GLN QE 72 yes 100.0 96.9 0.469 0.484 0.015 4 4 no 0.000 0 0
1 11 GLN QG 34 no 90.0 25.3 0.274 1.082 0.808 12 4 yes 1.103 3 6
1 13 GLN QB 17 no 100.0 61.1 0.407 0.667 0.260 15 0 no 0.504 0 1
1 13 GLN QE 51 no 90.0 99.6 0.672 0.674 0.003 8 8 no 0.143 0 0
1 13 GLN QG 59 no 65.0 40.3 0.123 0.306 0.182 6 0 no 0.647 0 3
1 14 VAL QG 35 no 100.0 100.0 1.312 1.312 0.000 11 0 no 0.000 0 0
1 15 TYR QB 30 no 100.0 99.7 0.991 0.994 0.003 12 0 no 0.097 0 0
1 16 GLU QB 14 no 90.0 69.8 0.321 0.460 0.139 16 0 no 0.572 0 1
1 16 GLU QG 38 no 75.0 13.6 0.110 0.812 0.701 10 0 yes 1.214 1 18
1 17 LEU QB 2 no 100.0 91.1 1.906 2.092 0.186 26 0 no 0.436 0 0
1 17 LEU QD 9 yes 100.0 94.9 0.757 0.797 0.040 17 4 no 0.703 0 1
1 18 GLU QB 6 no 100.0 90.5 0.552 0.610 0.058 18 0 no 0.274 0 0
1 18 GLU QG 29 no 25.0 14.0 0.112 0.798 0.686 12 0 no 0.916 0 14
1 19 ARG QB 4 no 100.0 74.2 1.309 1.764 0.455 20 4 no 0.784 0 11
1 19 ARG QD 15 no 55.0 14.2 0.170 1.194 1.024 16 10 yes 1.198 4 33
1 19 ARG QG 44 no 45.0 2.1 0.017 0.786 0.770 10 6 yes 0.942 0 59
1 20 ARG QB 1 no 100.0 79.0 1.968 2.491 0.524 27 8 yes 0.730 0 17
1 20 ARG QD 10 no 65.0 14.9 0.238 1.598 1.360 17 8 yes 1.265 5 47
1 21 PHE QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 LYS QB 68 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.308 0 0
1 22 LYS QD 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LYS QG 76 no 100.0 0.0 0.000 0.240 0.240 2 0 no 0.884 0 9
1 23 GLN QB 58 no 100.0 0.0 0.000 0.182 0.182 6 0 no 0.618 0 6
1 23 GLN QE 71 yes 100.0 100.0 1.226 1.227 0.000 4 4 no 0.337 0 0
1 23 GLN QG 43 no 65.0 8.3 0.235 2.844 2.609 10 4 yes 1.371 12 24
1 24 GLN QB 21 no 65.0 9.8 0.040 0.409 0.369 14 2 no 0.916 0 9
1 24 GLN QE 70 no 50.0 24.1 0.239 0.990 0.751 4 2 yes 1.482 8 14
1 25 LYS QB 42 no 60.0 26.8 0.233 0.872 0.638 10 4 yes 1.358 2 5
1 25 LYS QD 5 no 60.0 10.2 0.501 4.920 4.419 20 10 yes 2.764 22 74
1 25 LYS QE 61 no 60.0 8.6 0.019 0.225 0.205 6 6 yes 0.826 0 24
1 26 TYR QB 28 no 100.0 91.9 0.708 0.770 0.062 12 0 no 0.581 0 2
1 27 LEU QB 16 no 100.0 98.0 1.996 2.037 0.040 15 0 no 0.413 0 0
1 27 LEU QD 18 no 25.0 4.3 0.007 0.171 0.164 15 4 no 0.823 0 5
1 28 SER QB 27 no 100.0 99.1 1.279 1.291 0.012 12 0 no 0.203 0 0
1 30 PRO QB 54 no 100.0 61.7 0.185 0.300 0.115 7 0 no 0.381 0 0
1 30 PRO QD 49 no 100.0 94.4 1.753 1.858 0.105 8 0 no 0.574 0 1
1 30 PRO QG 67 yes 100.0 97.5 3.138 3.219 0.081 4 0 no 0.279 0 0
1 31 GLU QB 19 no 60.0 20.7 0.063 0.302 0.240 14 0 no 0.649 0 4
1 32 ARG QB 36 no 60.0 11.6 0.053 0.457 0.404 11 2 no 0.823 0 7
1 32 ARG QG 57 no 80.0 6.9 0.056 0.811 0.755 6 0 yes 1.145 1 20
1 35 LEU QB 24 no 65.0 14.4 0.033 0.230 0.197 13 1 no 0.625 0 7
1 35 LEU QD 41 no 35.0 95.4 0.090 0.094 0.004 10 4 no 0.293 0 0
1 38 MET QB 53 no 75.0 26.5 0.146 0.552 0.406 7 0 no 0.825 0 10
1 39 ILE QG 52 no 100.0 99.9 0.319 0.319 0.000 7 0 no 0.076 0 0
1 40 HIS QB 40 yes 100.0 99.4 0.444 0.446 0.003 10 4 no 0.143 0 0
1 41 LEU QB 33 no 100.0 88.3 0.963 1.090 0.128 12 4 no 0.524 0 1
1 41 LEU QD 3 no 65.0 8.7 0.266 3.047 2.781 25 13 yes 3.231 17 29
1 43 PRO QG 66 yes 100.0 79.6 0.445 0.559 0.114 4 0 no 0.435 0 0
1 45 GLN QB 7 no 45.0 11.9 0.123 1.026 0.904 18 4 yes 1.244 7 19
1 45 GLN QE 46 no 30.0 7.5 0.113 1.507 1.394 9 9 yes 1.083 1 17
1 45 GLN QG 23 no 50.0 18.9 0.266 1.409 1.143 14 10 yes 1.313 10 34
1 47 LYS QB 50 yes 100.0 81.6 0.448 0.549 0.101 8 2 no 0.401 0 0
1 47 LYS QE 60 no 65.0 23.7 0.136 0.574 0.438 6 2 no 0.904 0 9
1 47 LYS QG 48 no 40.0 0.1 0.000 0.111 0.111 8 0 no 0.450 0 0
1 48 ILE QG 37 no 75.0 4.7 0.038 0.798 0.760 10 0 yes 0.825 0 20
1 49 TRP QB 8 no 100.0 98.8 1.858 1.880 0.022 17 1 no 0.496 0 0
1 50 PHE QB 26 no 100.0 84.0 0.411 0.489 0.078 12 0 no 0.355 0 0
1 51 GLN QB 13 no 100.0 56.1 0.262 0.466 0.205 16 0 no 0.408 0 0
1 51 GLN QG 65 no 0.0 0.0 0.000 0.074 0.074 4 0 no 0.323 0 0
1 52 ASN QB 22 no 100.0 67.5 0.260 0.385 0.125 14 4 no 0.379 0 0
1 52 ASN QD 39 no 95.0 52.4 0.366 0.698 0.333 10 4 yes 1.741 1 5
1 53 HIS QB 45 yes 100.0 96.2 0.692 0.719 0.027 9 0 no 0.421 0 0
1 54 ARG QB 75 no 45.0 8.8 0.005 0.054 0.050 2 0 no 0.497 0 0
1 55 TYR QB 12 no 100.0 72.0 0.340 0.473 0.132 16 0 no 0.446 0 0
1 56 LYS QB 11 no 100.0 33.4 0.159 0.476 0.317 16 0 no 0.598 0 4
1 57 MET QB 47 no 60.0 6.5 0.015 0.231 0.217 8 0 no 0.599 0 2
1 57 MET QG 56 no 70.0 1.0 0.004 0.425 0.421 6 0 yes 1.669 3 6
1 58 LYS QB 64 no 40.0 17.7 0.098 0.550 0.453 4 0 yes 1.518 1 12
1 59 ARG QB 55 no 95.0 56.0 0.241 0.431 0.189 6 0 no 0.915 0 1
1 60 GLN QB 63 no 55.0 6.4 0.342 5.332 4.990 4 0 yes 3.685 22 32
1 63 ASP QB 25 no 95.0 57.5 0.184 0.320 0.136 12 0 no 0.463 0 0
1 64 LYS QB 74 no 65.0 41.3 0.032 0.078 0.046 2 0 no 0.599 0 2
stop_
save_
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