NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
453330 |
2yrz   |
11152 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2yrz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 139
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.019
_Stereo_assign_list.Total_e_high_states 721.622
_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 12 ARG QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 LEU QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 13 LEU QD 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLY QA 26 no 100.0 100.0 1.195 1.195 0.000 22 11 no 0.023 0 0
1 17 VAL QG 13 no 100.0 100.0 32.746 32.746 0.000 29 13 no 0.027 0 0
1 18 PRO QB 54 no 100.0 100.0 3.968 3.968 0.000 16 9 no 0.006 0 0
1 18 PRO QD 28 no 100.0 100.0 1.324 1.324 0.000 21 7 no 0.006 0 0
1 18 PRO QG 40 no 100.0 100.0 1.881 1.881 0.000 19 8 no 0.027 0 0
1 19 ASP QB 39 no 100.0 100.0 2.554 2.554 0.000 19 6 no 0.011 0 0
1 21 PRO QB 37 no 100.0 100.0 1.699 1.699 0.000 20 10 no 0.005 0 0
1 21 PRO QD 79 no 100.0 100.0 1.077 1.077 0.000 12 5 no 0.006 0 0
1 21 PRO QG 87 no 100.0 100.0 1.270 1.270 0.000 11 4 no 0.017 0 0
1 23 ARG QB 101 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 24 LEU QB 34 no 100.0 99.8 1.391 1.393 0.002 20 7 no 0.067 0 0
1 24 LEU QD 1 no 100.0 100.0 55.946 55.947 0.000 59 23 no 0.027 0 0
1 25 VAL QG 98 no 100.0 100.0 22.617 22.617 0.000 9 4 no 0.015 0 0
1 26 PHE QB 45 no 100.0 100.0 1.443 1.443 0.000 18 9 no 0.036 0 0
1 27 SER QB 29 no 100.0 100.0 1.237 1.237 0.000 21 10 no 0.019 0 0
1 29 LEU QB 66 no 100.0 100.0 4.827 4.827 0.000 14 8 no 0.030 0 0
1 29 LEU QD 11 no 100.0 100.0 11.187 11.188 0.001 32 15 no 0.039 0 0
1 30 GLY QA 71 no 100.0 100.0 2.879 2.879 0.000 13 6 no 0.000 0 0
1 31 PRO QB 90 no 100.0 100.0 5.040 5.040 0.000 10 0 no 0.025 0 0
1 31 PRO QD 94 no 100.0 100.0 0.827 0.827 0.000 10 4 no 0.000 0 0
1 33 SER QB 18 no 100.0 100.0 4.526 4.526 0.000 25 16 no 0.019 0 0
1 34 LEU QB 21 no 100.0 100.0 2.935 2.935 0.000 23 11 no 0.025 0 0
1 34 LEU QD 6 no 100.0 100.0 11.486 11.489 0.003 43 15 no 0.077 0 0
1 35 ARG QB 86 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.002 0 0
1 35 ARG QD 46 no 100.0 99.8 0.685 0.686 0.001 18 10 no 0.039 0 0
1 35 ARG QG 23 no 100.0 100.0 4.703 4.704 0.000 22 6 no 0.057 0 0
1 36 VAL QG 9 no 100.0 100.0 40.887 40.887 0.000 39 15 no 0.059 0 0
1 38 TRP QB 84 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 39 GLN QB 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 39 GLN QG 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLU QB 117 no 100.0 100.0 0.480 0.480 0.000 6 3 no 0.005 0 0
1 41 PRO QB 59 no 100.0 100.0 4.637 4.637 0.000 15 4 no 0.010 0 0
1 41 PRO QD 44 no 100.0 100.0 1.722 1.722 0.000 18 8 no 0.000 0 0
1 41 PRO QG 83 no 100.0 100.0 3.639 3.639 0.000 12 6 no 0.017 0 0
1 42 ARG QD 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ARG QG 106 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.202 0 0
1 43 CYS QB 95 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.001 0 0
1 44 GLU QB 116 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 44 GLU QG 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 ARG QB 72 no 100.0 100.0 1.876 1.876 0.000 13 8 no 0.013 0 0
1 45 ARG QD 118 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.015 0 0
1 45 ARG QG 82 no 100.0 100.0 2.045 2.045 0.000 12 6 no 0.005 0 0
1 46 PRO QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 PRO QD 88 no 100.0 100.0 1.773 1.773 0.000 11 9 no 0.015 0 0
1 47 LEU QB 47 no 100.0 100.0 0.520 0.520 0.000 17 7 no 0.014 0 0
1 47 LEU QD 2 no 100.0 100.0 37.767 37.767 0.000 52 28 no 0.010 0 0
1 48 GLN QB 70 no 100.0 100.0 6.582 6.582 0.000 13 5 no 0.022 0 0
1 48 GLN QE 105 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.022 0 0
1 49 GLY QA 75 no 100.0 100.0 0.681 0.681 0.000 12 1 no 0.008 0 0
1 50 TYR QB 19 no 100.0 100.0 1.937 1.937 0.000 24 7 no 0.015 0 0
1 51 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.053 0 0
1 52 VAL QG 3 no 100.0 100.0 69.104 69.104 0.000 49 19 no 0.017 0 0
1 53 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.015 0 0
1 54 TYR QB 63 no 100.0 100.0 0.621 0.621 0.000 14 4 no 0.018 0 0
1 55 GLN QB 25 no 100.0 100.0 0.894 0.894 0.000 22 8 no 0.021 0 0
1 55 GLN QE 85 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.026 0 0
1 55 GLN QG 57 no 100.0 100.0 2.931 2.931 0.000 15 3 no 0.035 0 0
1 56 LEU QB 33 no 100.0 100.0 1.505 1.505 0.000 20 7 no 0.000 0 0
1 56 LEU QD 10 no 100.0 100.0 31.091 31.091 0.000 35 13 no 0.013 0 0
1 57 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.032 0 0
1 57 LEU QD 73 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.030 0 0
1 58 ASN QB 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 GLY QA 64 no 100.0 100.0 2.174 2.174 0.000 14 6 no 0.000 0 0
1 61 GLU QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.069 0 0
1 61 GLU QG 123 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.091 0 0
1 62 LEU QB 107 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.011 0 0
1 62 LEU QD 36 no 0.0 0.0 0.000 0.002 0.002 20 10 no 0.128 0 0
1 63 HIS QB 78 no 100.0 100.0 2.761 2.761 0.000 12 2 no 0.026 0 0
1 64 ARG QB 51 no 100.0 100.0 2.144 2.144 0.000 16 2 no 0.004 0 0
1 64 ARG QG 52 no 100.0 100.0 1.763 1.763 0.000 16 4 no 0.005 0 0
1 65 LEU QB 15 no 100.0 100.0 1.803 1.803 0.000 25 10 no 0.018 0 0
1 65 LEU QD 14 no 100.0 100.0 11.553 11.553 0.000 28 8 no 0.017 0 0
1 66 ASN QB 110 no 100.0 100.0 0.259 0.259 0.000 7 2 no 0.010 0 0
1 67 ILE QG 32 no 100.0 100.0 0.489 0.489 0.000 20 6 no 0.043 0 0
1 68 PRO QD 92 no 100.0 100.0 2.978 2.978 0.000 10 2 no 0.013 0 0
1 68 PRO QG 129 no 100.0 100.0 2.265 2.265 0.000 4 1 no 0.000 0 0
1 69 ASN QB 22 no 100.0 100.0 0.292 0.292 0.000 23 13 no 0.001 0 0
1 69 ASN QD 108 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 70 PRO QB 81 no 100.0 100.0 1.576 1.576 0.000 12 6 no 0.014 0 0
1 70 PRO QD 62 no 100.0 100.0 2.314 2.314 0.000 14 4 no 0.006 0 0
1 70 PRO QG 100 no 100.0 100.0 4.226 4.226 0.000 8 0 no 0.000 0 0
1 72 GLN QB 42 no 100.0 100.0 1.598 1.598 0.000 18 7 no 0.027 0 0
1 72 GLN QE 24 no 100.0 100.0 3.303 3.303 0.000 22 7 no 0.018 0 0
1 72 GLN QG 77 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.003 0 0
1 74 SER QB 130 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.020 0 0
1 75 VAL QG 12 no 100.0 100.0 14.617 14.617 0.000 30 13 no 0.014 0 0
1 76 VAL QG 20 no 100.0 100.0 32.442 32.442 0.000 23 9 no 0.009 0 0
1 77 VAL QG 8 no 100.0 100.0 39.099 39.099 0.000 41 16 no 0.025 0 0
1 78 GLU QB 102 no 100.0 100.0 1.852 1.852 0.000 8 1 no 0.000 0 0
1 78 GLU QG 53 no 100.0 100.0 2.749 2.749 0.000 16 8 no 0.013 0 0
1 79 ASP QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 LEU QB 35 no 100.0 100.0 0.426 0.426 0.000 20 8 no 0.013 0 0
1 80 LEU QD 5 no 100.0 100.0 31.695 31.695 0.000 48 21 no 0.037 0 0
1 81 LEU QB 55 no 100.0 100.0 1.958 1.958 0.000 16 11 no 0.013 0 0
1 81 LEU QD 30 no 100.0 100.0 19.857 19.857 0.000 21 12 no 0.004 0 0
1 82 PRO QB 97 no 100.0 100.0 2.228 2.228 0.000 9 3 no 0.003 0 0
1 82 PRO QD 65 no 100.0 100.0 1.460 1.460 0.000 14 7 no 0.000 0 0
1 82 PRO QG 111 no 100.0 100.0 0.968 0.968 0.000 7 3 no 0.001 0 0
1 83 ASN QB 109 no 100.0 100.0 0.577 0.577 0.000 7 2 no 0.000 0 0
1 83 ASN QD 69 no 100.0 100.0 3.120 3.120 0.000 13 4 no 0.003 0 0
1 84 HIS QB 49 no 100.0 100.0 3.969 3.969 0.000 17 8 no 0.008 0 0
1 86 TYR QB 27 no 100.0 100.0 5.684 5.684 0.001 21 4 no 0.064 0 0
1 87 VAL QG 7 no 100.0 100.0 41.249 41.249 0.000 42 12 no 0.021 0 0
1 88 PHE QB 16 no 100.0 100.0 2.031 2.031 0.000 25 12 no 0.015 0 0
1 89 ARG QB 60 no 100.0 100.0 3.337 3.337 0.000 15 6 no 0.003 0 0
1 89 ARG QD 48 no 100.0 100.0 1.781 1.781 0.000 17 8 no 0.018 0 0
1 89 ARG QH1 139 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 90 VAL QG 4 no 100.0 100.0 43.840 43.840 0.000 48 21 no 0.015 0 0
1 91 ARG QD 115 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.010 0 0
1 93 GLN QB 41 no 100.0 100.0 4.775 4.775 0.000 18 4 no 0.014 0 0
1 93 GLN QE 96 no 100.0 100.0 0.673 0.673 0.000 9 2 no 0.008 0 0
1 93 GLN QG 67 no 100.0 100.0 3.259 3.259 0.000 13 1 no 0.010 0 0
1 94 SER QB 17 no 100.0 100.0 8.644 8.645 0.000 25 15 no 0.031 0 0
1 95 GLN QB 114 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 96 GLU QB 38 no 100.0 100.0 3.456 3.456 0.000 19 4 no 0.020 0 0
1 96 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 97 GLY QA 113 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 98 TRP QB 68 no 100.0 100.0 2.360 2.360 0.000 13 2 no 0.038 0 0
1 99 GLY QA 61 no 100.0 100.0 4.500 4.500 0.000 15 8 no 0.006 0 0
1 100 ARG QB 56 no 100.0 100.0 0.605 0.605 0.000 15 2 no 0.000 0 0
1 100 ARG QG 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 101 GLU QB 104 no 100.0 100.0 0.685 0.685 0.000 8 2 no 0.004 0 0
1 101 GLU QG 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0
1 102 ARG QB 80 no 100.0 100.0 2.460 2.460 0.000 12 6 no 0.006 0 0
1 102 ARG QD 91 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.015 0 0
1 102 ARG QG 112 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 103 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 104 GLY QA 103 no 100.0 100.0 0.261 0.261 0.000 8 2 no 0.005 0 0
1 105 VAL QG 50 no 0.0 0.0 0.000 0.000 0.000 16 0 no 0.056 0 0
1 106 ILE QG 58 no 100.0 100.0 0.879 0.879 0.000 15 4 no 0.023 0 0
1 108 ILE QG 31 no 100.0 100.0 0.376 0.376 0.000 20 5 no 0.009 0 0
1 109 GLU QB 99 no 100.0 100.0 2.099 2.099 0.000 8 0 no 0.000 0 0
1 109 GLU QG 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 111 GLN QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 GLN QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 GLY QA 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Tuesday, May 28, 2024 7:58:02 PM GMT (wattos1)