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 |
|
|
598666 |
2n93   |
25400 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n93
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 86
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 5.8
_Stereo_assign_list.Deassign_count 17
_Stereo_assign_list.Deassign_percentage 19.8
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 22.206
_Stereo_assign_list.Total_e_high_states 253.250
_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 VAL QG 3 no 100.0 91.7 19.402 21.147 1.746 11 5 yes 1.029 1 29
1 3 GLN QE 12 no 60.0 30.2 0.097 0.321 0.224 7 2 no 0.888 0 3
1 4 LEU QD 7 no 100.0 83.2 2.276 2.737 0.461 8 3 no 0.939 0 6
1 6 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 9 LYS QG 86 no 100.0 91.3 3.147 3.448 0.301 1 1 no 0.923 0 3
1 10 LEU QB 85 no 60.0 77.1 0.037 0.047 0.011 1 1 no 0.574 0 1
1 10 LEU QD 2 no 60.0 81.4 3.417 4.197 0.780 12 3 yes 1.504 4 5
1 12 LYS QG 67 no 10.0 100.0 0.017 0.017 0.000 1 0 no 0.000 0 0
1 13 ASN QB 84 no 50.0 63.1 0.998 1.581 0.583 1 1 no 0.908 0 3
1 13 ASN QD 20 no 100.0 72.8 4.084 5.606 1.522 4 0 yes 1.715 6 13
1 14 GLU QB 34 no 100.0 87.9 1.490 1.695 0.205 3 2 no 0.551 0 2
1 15 ASN QD 13 yes 80.0 42.3 0.153 0.363 0.209 7 3 no 0.958 0 3
1 18 GLU QB 26 no 80.0 67.2 0.098 0.146 0.048 4 2 no 0.772 0 1
1 18 GLU QG 83 no 20.0 100.0 0.022 0.022 0.000 1 1 no 0.000 0 0
1 19 TYR QD 66 no 100.0 100.0 2.833 2.833 0.000 1 0 no 0.000 0 0
1 19 TYR QE 65 no 100.0 85.4 7.057 8.260 1.203 1 0 yes 1.616 6 10
1 20 LEU QB 19 no 100.0 94.2 4.314 4.581 0.267 4 0 yes 0.773 0 6
1 20 LEU QD 18 no 100.0 92.3 6.216 6.733 0.517 5 1 yes 1.116 1 5
1 23 LEU QD 41 no 90.0 100.0 0.064 0.064 0.000 2 0 no 0.000 0 0
1 25 VAL QG 6 no 100.0 87.5 10.354 11.839 1.485 9 3 yes 0.970 0 21
1 26 PRO QD 31 no 100.0 85.3 0.342 0.401 0.059 3 1 no 0.422 0 0
1 27 GLN QB 64 no 80.0 98.4 0.751 0.764 0.012 1 0 no 0.220 0 0
1 27 GLN QE 40 no 50.0 83.7 1.794 2.142 0.348 2 0 no 0.902 0 5
1 29 SER QB 63 no 20.0 26.5 0.068 0.256 0.188 1 0 yes 1.167 1 2
1 30 ILE QG 30 no 60.0 5.5 0.008 0.142 0.134 3 0 no 0.938 0 2
1 31 LYS QG 39 yes 100.0 95.6 0.622 0.650 0.029 2 0 no 0.314 0 0
1 32 LYS QG 62 no 100.0 98.0 2.464 2.515 0.050 1 0 no 0.371 0 0
1 34 ASN QB 82 no 90.0 89.7 0.685 0.765 0.079 1 1 no 0.306 0 0
1 34 ASN QD 28 no 100.0 0.0 0.000 0.027 0.027 4 4 no 0.293 0 0
1 36 PRO QB 38 yes 80.0 28.1 0.186 0.662 0.476 2 0 yes 1.186 2 5
1 36 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 38 VAL QG 25 no 90.0 98.4 3.006 3.054 0.047 4 2 no 0.574 0 1
1 39 VAL QG 11 no 100.0 93.1 12.329 13.243 0.913 7 1 yes 1.063 1 13
1 40 TYR QB 60 no 100.0 100.0 0.349 0.349 0.000 1 0 no 0.032 0 0
1 40 TYR QD 81 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 41 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 42 ILE QG 80 no 20.0 99.7 0.037 0.037 0.000 1 1 no 0.032 0 0
1 44 VAL QG 16 no 100.0 96.4 7.821 8.111 0.291 6 3 no 0.939 0 4
1 45 ASN QB 79 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 45 ASN QD 15 no 60.0 73.1 3.487 4.772 1.284 6 3 yes 1.223 3 13
1 47 ASN QD 44 no 80.0 91.6 1.793 1.959 0.165 2 1 no 0.575 0 2
1 48 LYS QB 78 no 100.0 82.1 2.006 2.443 0.436 1 1 no 0.800 0 3
1 48 LYS QG 77 no 50.0 65.4 0.586 0.895 0.310 1 1 no 0.695 0 1
1 52 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 58 ASN QD 57 no 30.0 100.0 0.136 0.136 0.000 1 0 no 0.000 0 0
1 61 LEU QB 56 no 90.0 94.5 2.121 2.244 0.123 1 0 no 0.565 0 2
1 61 LEU QD 4 no 100.0 93.4 3.582 3.834 0.252 10 1 no 0.868 0 3
1 63 VAL QG 5 no 100.0 93.3 7.196 7.713 0.516 10 5 yes 0.821 0 8
1 64 ASN QD 24 no 100.0 0.0 0.000 0.029 0.029 4 2 no 0.377 0 0
1 65 GLU QB 76 no 30.0 87.3 0.516 0.591 0.075 1 1 no 0.712 0 1
1 65 GLU QG 43 no 100.0 98.5 3.524 3.577 0.052 2 1 no 0.042 0 0
1 67 VAL QG 33 no 90.0 91.5 0.819 0.895 0.076 3 2 no 0.712 0 1
1 71 LEU QB 27 no 40.0 87.2 0.423 0.485 0.062 4 3 no 0.293 0 0
1 71 LEU QD 14 no 90.0 91.3 9.480 10.388 0.908 6 0 yes 1.515 2 12
1 74 VAL QG 9 no 80.0 88.1 7.259 8.239 0.981 8 4 yes 1.074 2 16
1 75 ASN QB 75 no 80.0 87.9 2.382 2.709 0.328 1 1 no 0.283 0 0
1 76 MET QB 74 no 60.0 17.9 0.037 0.208 0.171 1 1 no 0.724 0 2
1 77 ASN QD 23 no 100.0 93.3 2.422 2.596 0.174 4 1 no 0.724 0 2
1 78 ILE QG 73 no 50.0 33.1 0.013 0.040 0.027 1 1 no 0.618 0 1
1 79 LYS QG 55 no 30.0 97.3 0.157 0.162 0.004 1 0 no 0.208 0 0
1 81 PHE QB 37 no 100.0 100.0 0.903 0.903 0.000 2 0 no 0.031 0 0
1 84 LEU QD 22 no 40.0 93.0 1.649 1.773 0.124 4 1 no 0.581 0 2
1 87 SER QB 72 no 80.0 68.3 0.234 0.342 0.109 1 1 no 0.769 0 2
1 89 LEU QB 71 no 100.0 91.6 2.249 2.456 0.207 1 1 no 0.000 0 0
1 92 ASN QD 54 no 60.0 98.1 0.696 0.709 0.013 1 0 no 0.262 0 0
1 93 SER QB 70 no 90.0 30.6 0.012 0.040 0.028 1 1 no 0.618 0 1
1 95 LEU QD 17 no 100.0 99.9 7.493 7.499 0.005 5 0 no 0.194 0 0
1 96 PRO QB 53 yes 100.0 87.9 0.111 0.126 0.015 1 0 no 0.376 0 0
1 96 PRO QD 36 no 90.0 12.4 0.004 0.034 0.030 2 0 no 0.581 0 1
1 96 PRO QG 52 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 98 GLY QA 51 no 20.0 100.0 0.004 0.004 0.000 1 0 no 0.000 0 0
1 103 ARG QB 35 no 70.0 90.6 0.142 0.156 0.015 2 0 no 0.318 0 0
1 111 GLY QA 50 no 90.0 100.0 0.252 0.252 0.000 1 0 no 0.000 0 0
1 113 VAL QG 1 no 100.0 63.8 2.604 4.080 1.476 17 7 yes 1.323 6 13
1 114 LEU QD 32 no 90.0 92.2 11.986 13.003 1.017 3 2 yes 1.505 5 10
1 117 CYS QB 69 no 30.0 42.9 0.158 0.368 0.210 1 1 no 0.000 0 0
1 119 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 121 MET QB 29 no 50.0 69.8 0.320 0.459 0.138 3 0 no 0.807 0 2
1 122 VAL QG 21 no 90.0 43.0 0.090 0.210 0.120 4 1 yes 1.086 1 2
1 124 LYS QB 45 no 80.0 92.4 1.069 1.158 0.088 2 2 no 0.022 0 0
1 125 ARG QB 42 no 60.0 82.5 0.031 0.037 0.007 2 1 no 0.501 0 1
1 126 TYR QB 48 no 100.0 100.0 0.077 0.077 0.000 1 0 no 0.625 0 1
1 126 TYR QD 8 no 100.0 99.0 18.826 19.024 0.198 8 4 no 0.460 0 0
1 126 TYR QE 10 no 100.0 99.4 37.042 37.260 0.218 8 5 no 0.354 0 0
1 127 PHE QD 68 no 80.0 100.0 0.322 0.322 0.000 1 1 no 0.000 0 0
1 128 ILE QG 47 yes 90.0 99.9 0.292 0.292 0.000 1 0 no 0.039 0 0
stop_
save_
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