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 |
|
|
486048 |
2kpm   |
16560 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kpm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 150
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.3
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 4.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 54.701
_Stereo_assign_list.Total_e_high_states 856.854
_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 10 PRO QB 134 no 65.0 99.2 0.107 0.108 0.001 3 0 no 0.122 0 0
1 13 GLN QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 PRO QB 117 no 100.0 99.5 0.218 0.219 0.001 5 0 no 0.094 0 0
1 16 GLU QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LYS QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LYS QD 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLN QB 46 no 45.0 10.1 0.007 0.068 0.061 16 8 no 0.683 0 1
1 19 GLN QG 83 no 100.0 99.9 1.515 1.516 0.001 10 5 no 0.025 0 0
1 21 PHE QB 103 no 100.0 100.0 0.047 0.047 0.000 8 7 no 0.000 0 0
1 21 PHE QD 95 no 100.0 91.0 11.855 13.026 1.171 9 6 no 0.000 0 0
1 21 PHE QE 115 no 100.0 100.0 21.423 21.423 0.000 6 4 no 0.035 0 0
1 22 PRO QB 107 no 100.0 28.1 1.622 5.772 4.150 7 5 no 0.043 0 0
1 22 PRO QD 80 no 95.0 94.4 0.438 0.464 0.026 11 8 no 0.000 0 0
1 22 PRO QG 94 no 100.0 49.3 2.096 4.250 2.154 9 6 no 0.031 0 0
1 23 ARG QB 57 no 100.0 100.0 0.787 0.787 0.000 14 9 no 0.059 0 0
1 23 ARG QD 68 no 5.0 99.1 0.003 0.003 0.000 13 8 no 0.023 0 0
1 23 ARG QG 92 no 100.0 99.7 0.308 0.309 0.001 9 3 no 0.101 0 0
1 24 LYS QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 LYS QG 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 PHE QB 32 no 100.0 100.0 1.335 1.336 0.000 19 14 no 0.046 0 0
1 25 PHE QD 74 no 60.0 26.9 4.867 18.068 13.200 12 8 yes 3.250 49 70
1 25 PHE QE 129 no 60.0 29.7 2.168 7.290 5.122 4 3 yes 2.352 13 22
1 26 VAL QG 9 no 100.0 100.0 22.310 22.310 0.001 39 20 no 0.044 0 0
1 27 LEU QB 55 no 100.0 100.0 0.833 0.833 0.000 14 6 no 0.066 0 0
1 27 LEU QD 13 no 100.0 100.0 13.718 13.718 0.000 32 18 no 0.037 0 0
1 30 LEU QB 22 no 100.0 100.0 0.908 0.908 0.000 22 14 no 0.000 0 0
1 30 LEU QD 4 no 100.0 100.0 11.479 11.480 0.000 50 20 no 0.028 0 0
1 31 GLU QB 104 no 100.0 100.0 0.257 0.257 0.000 7 0 no 0.000 0 0
1 31 GLU QG 44 no 100.0 100.0 1.000 1.000 0.000 16 4 no 0.000 0 0
1 32 GLN QB 43 no 100.0 33.8 1.895 5.603 3.708 17 10 no 0.066 0 0
1 32 GLN QE 86 no 70.0 100.0 0.042 0.042 0.000 10 7 no 0.000 0 0
1 32 GLN QG 91 no 100.0 100.0 0.708 0.708 0.000 9 3 no 0.000 0 0
1 33 SER QB 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 SER QB 60 no 95.0 100.0 0.113 0.113 0.000 13 1 no 0.000 0 0
1 35 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 36 ASP QB 76 no 95.0 100.0 0.038 0.038 0.000 11 2 no 0.000 0 0
1 38 GLY QA 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 TRP QB 71 no 10.0 100.0 0.004 0.004 0.000 12 3 no 0.000 0 0
1 41 ASN QB 63 no 100.0 100.0 0.394 0.394 0.000 13 3 no 0.000 0 0
1 41 ASN QD 101 no 100.0 100.0 0.126 0.126 0.000 8 3 no 0.000 0 0
1 42 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.014 0 0
1 42 LEU QD 6 no 100.0 100.0 19.173 19.173 0.000 43 20 no 0.042 0 0
1 43 GLY QA 142 no 100.0 100.0 0.188 0.188 0.000 2 0 no 0.000 0 0
1 44 ASN QB 77 no 100.0 100.0 1.416 1.416 0.000 11 3 no 0.000 0 0
1 44 ASN QD 150 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 45 PHE QB 26 no 100.0 100.0 0.707 0.707 0.000 20 9 no 0.000 0 0
1 45 PHE QD 17 no 100.0 100.0 52.477 52.477 0.000 26 14 no 0.000 0 0
1 45 PHE QE 16 no 100.0 100.0 57.168 57.168 0.001 27 19 no 0.044 0 0
1 46 GLY QA 28 no 100.0 100.0 2.656 2.656 0.000 20 13 no 0.039 0 0
1 47 ASN QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 ASN QD 133 no 100.0 100.0 1.171 1.171 0.000 3 0 no 0.002 0 0
1 48 TYR QB 29 no 100.0 99.9 1.051 1.052 0.001 19 8 no 0.066 0 0
1 48 TYR QD 27 yes 100.0 100.0 26.172 26.173 0.001 20 11 no 0.053 0 0
1 48 TYR QE 85 yes 100.0 100.0 17.665 17.665 0.000 10 7 no 0.012 0 0
1 49 LEU QB 47 no 100.0 100.0 0.196 0.196 0.000 16 10 no 0.000 0 0
1 49 LEU QD 1 no 100.0 100.0 15.733 15.734 0.001 58 38 no 0.039 0 0
1 50 ASN QB 87 no 100.0 100.0 0.113 0.113 0.000 9 0 no 0.000 0 0
1 50 ASN QD 121 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.080 0 0
1 51 LYS QB 73 no 100.0 100.0 1.070 1.070 0.000 12 5 no 0.000 0 0
1 51 LYS QD 78 no 100.0 100.0 2.205 2.206 0.001 11 6 no 0.000 0 0
1 51 LYS QE 149 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 51 LYS QG 89 no 100.0 100.0 0.210 0.210 0.000 9 2 no 0.000 0 0
1 52 LEU QB 42 no 100.0 57.7 4.274 7.409 3.135 17 9 yes 2.851 14 16
1 52 LEU QD 10 no 100.0 53.5 13.340 24.951 11.611 38 21 yes 3.569 30 32
1 53 GLN QB 36 no 100.0 99.9 0.312 0.312 0.000 18 14 no 0.059 0 0
1 53 GLN QE 102 no 95.0 99.9 0.198 0.198 0.000 8 6 no 0.046 0 0
1 53 GLN QG 58 no 100.0 100.0 1.646 1.646 0.000 14 10 no 0.000 0 0
1 54 PRO QB 132 no 100.0 100.0 0.452 0.452 0.000 3 0 no 0.000 0 0
1 54 PRO QD 66 no 100.0 100.0 0.735 0.735 0.000 13 5 no 0.000 0 0
1 54 PRO QG 120 no 100.0 99.9 1.067 1.068 0.001 4 0 no 0.068 0 0
1 55 ASP QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 PHE QB 31 no 95.0 99.6 0.060 0.060 0.000 19 12 no 0.000 0 0
1 56 PHE QD 53 no 100.0 97.6 21.480 22.009 0.530 15 11 no 0.059 0 0
1 56 PHE QE 59 no 100.0 100.0 21.904 21.910 0.006 14 13 no 0.025 0 0
1 57 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 58 SER QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ARG QB 135 no 65.0 100.0 0.121 0.121 0.000 3 1 no 0.030 0 0
1 59 ARG QD 96 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.094 0 0
1 59 ARG QG 131 no 95.0 100.0 0.375 0.375 0.000 3 0 no 0.000 0 0
1 60 LEU QB 52 no 100.0 12.9 0.130 1.006 0.876 15 9 yes 1.343 4 12
1 60 LEU QD 18 no 100.0 90.1 13.351 14.818 1.467 25 16 yes 1.821 15 18
1 61 TYR QB 75 no 70.0 36.7 0.004 0.010 0.006 12 10 no 0.148 0 0
1 61 TYR QD 69 no 70.0 67.8 3.580 5.282 1.702 13 9 no 0.854 0 15
1 61 TYR QE 25 no 70.0 68.4 12.445 18.183 5.738 21 16 yes 2.700 39 52
1 62 GLY QA 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 TYR QB 21 no 100.0 100.0 0.411 0.411 0.000 22 10 no 0.000 0 0
1 63 TYR QD 30 no 100.0 100.0 37.271 37.271 0.000 19 9 no 0.021 0 0
1 63 TYR QE 67 no 100.0 100.0 28.245 28.248 0.003 13 7 no 0.120 0 0
1 64 LYS QB 88 no 100.0 100.0 0.101 0.101 0.000 9 2 no 0.000 0 0
1 64 LYS QD 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LYS QE 128 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.003 0 0
1 64 LYS QG 109 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 LYS QB 65 no 100.0 100.0 0.835 0.835 0.000 13 5 no 0.000 0 0
1 65 LYS QD 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LYS QE 130 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 65 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 66 LEU QB 84 no 80.0 100.0 0.133 0.133 0.000 10 6 no 0.000 0 0
1 66 LEU QD 11 no 100.0 100.0 22.565 22.565 0.001 37 25 no 0.071 0 0
1 67 SER QB 114 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.018 0 0
1 68 ASP QB 45 no 100.0 99.9 2.720 2.723 0.003 16 5 no 0.120 0 0
1 69 LEU QB 34 no 100.0 99.8 0.012 0.012 0.000 18 11 no 0.021 0 0
1 69 LEU QD 5 no 100.0 100.0 5.975 5.977 0.002 50 29 no 0.077 0 0
1 70 VAL QG 2 no 100.0 100.0 14.547 14.547 0.000 56 31 no 0.029 0 0
1 71 LYS QB 99 no 100.0 100.0 0.387 0.387 0.000 8 2 no 0.000 0 0
1 71 LYS QG 62 no 100.0 100.0 0.638 0.638 0.000 13 2 no 0.000 0 0
1 73 ARG QB 39 no 40.0 99.9 0.037 0.037 0.000 17 6 no 0.024 0 0
1 73 ARG QD 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 ARG QG 79 no 40.0 99.8 0.033 0.033 0.000 11 8 no 0.021 0 0
1 75 ASP QB 106 no 20.0 100.0 0.002 0.002 0.000 7 2 no 0.000 0 0
1 76 LEU QB 35 no 100.0 100.0 1.336 1.336 0.000 18 13 no 0.024 0 0
1 76 LEU QD 15 no 100.0 100.0 11.725 11.727 0.002 29 17 no 0.101 0 0
1 77 PHE QB 19 no 100.0 100.0 0.203 0.203 0.000 24 11 no 0.000 0 0
1 77 PHE QD 14 no 100.0 100.0 76.135 76.137 0.002 29 17 no 0.077 0 0
1 77 PHE QE 20 no 100.0 100.0 52.116 52.117 0.001 23 17 no 0.059 0 0
1 78 VAL QG 7 no 100.0 100.0 42.254 42.255 0.001 39 10 no 0.074 0 0
1 80 GLU QB 49 no 100.0 99.9 0.731 0.732 0.000 15 4 no 0.048 0 0
1 80 GLU QG 61 no 100.0 100.0 0.524 0.524 0.000 13 2 no 0.000 0 0
1 81 GLU QB 82 no 65.0 99.6 0.067 0.068 0.000 10 3 no 0.056 0 0
1 81 GLU QG 51 no 90.0 100.0 0.210 0.210 0.000 15 6 no 0.016 0 0
1 82 ARG QB 70 no 100.0 100.0 0.344 0.344 0.000 12 3 no 0.000 0 0
1 82 ARG QG 97 no 5.0 100.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 83 GLN QB 81 no 90.0 99.9 0.127 0.128 0.000 10 3 no 0.047 0 0
1 83 GLN QG 48 no 100.0 100.0 1.511 1.512 0.001 15 3 no 0.088 0 0
1 84 VAL QG 12 no 100.0 100.0 17.776 17.777 0.001 35 18 no 0.066 0 0
1 85 PRO QD 110 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.041 0 0
1 85 PRO QG 148 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 86 GLY QA 127 no 5.0 100.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 87 SER QB 38 no 100.0 99.8 0.048 0.048 0.000 17 5 no 0.028 0 0
1 89 GLN QB 105 no 100.0 100.0 0.286 0.286 0.000 7 1 no 0.000 0 0
1 89 GLN QG 93 no 100.0 100.0 2.608 2.609 0.000 9 4 no 0.061 0 0
1 90 LYS QB 33 no 100.0 99.7 0.288 0.289 0.001 18 5 no 0.121 0 0
1 90 LYS QD 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 LYS QE 147 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 90 LYS QG 50 no 100.0 99.9 0.476 0.477 0.000 15 5 no 0.061 0 0
1 92 LEU QB 41 no 100.0 100.0 2.328 2.328 0.000 17 7 no 0.048 0 0
1 92 LEU QD 8 no 100.0 100.0 15.305 15.305 0.000 39 17 no 0.018 0 0
1 93 TYR QB 54 no 100.0 100.0 0.378 0.378 0.000 14 5 no 0.000 0 0
1 93 TYR QD 64 no 100.0 100.0 12.742 12.742 0.000 13 5 no 0.000 0 0
1 93 TYR QE 40 no 100.0 100.0 40.475 40.475 0.000 17 7 no 0.006 0 0
1 94 LEU QB 23 no 100.0 100.0 2.172 2.172 0.000 22 15 no 0.000 0 0
1 94 LEU QD 3 no 100.0 100.0 5.319 5.321 0.003 53 31 no 0.081 0 0
1 95 ARG QB 37 no 100.0 100.0 0.472 0.472 0.000 17 3 no 0.010 0 0
1 95 ARG QD 113 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 95 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.006 0 0
1 97 LYS QB 24 no 100.0 99.9 0.510 0.510 0.000 21 7 no 0.073 0 0
1 97 LYS QD 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 LYS QE 112 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 97 LYS QG 116 no 100.0 100.0 1.363 1.363 0.000 5 0 no 0.000 0 0
1 98 LEU QB 111 no 100.0 100.0 0.020 0.020 0.000 6 3 no 0.000 0 0
1 98 LEU QD 90 no 100.0 100.0 0.926 0.926 0.000 9 3 no 0.000 0 0
stop_
save_
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