NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
443096 |
2kdo   |
16119 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kdo
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 63
_Stereo_assign_list.Deassign_percentage 42.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 92.418
_Stereo_assign_list.Total_e_high_states 361.873
_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 6 PHE QB 143 no 100.0 0.0 0.000 0.044 0.044 2 0 no 0.273 0 0
1 8 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.096 0 0
1 12 ILE QG 58 no 0.0 0.0 0.000 9.268 9.268 4 0 yes 3.883 30 34
1 13 ARG QG 142 no 100.0 0.0 0.000 0.787 0.787 2 0 yes 1.497 7 16
1 17 VAL QG 27 yes 75.0 92.8 0.149 0.160 0.012 6 0 no 0.373 0 0
1 19 VAL QG 73 no 100.0 58.8 0.386 0.656 0.270 3 0 yes 1.730 2 3
1 20 VAL QG 9 no 100.0 99.8 6.020 6.032 0.012 12 2 no 0.312 0 0
1 22 MET QB 26 no 0.0 0.0 0.000 0.164 0.164 6 0 yes 1.208 1 5
1 22 MET QG 141 no 0.0 0.0 0.000 0.028 0.028 2 0 no 0.548 0 1
1 23 LYS QE 140 no 100.0 0.0 0.000 0.976 0.976 2 0 yes 1.790 7 16
1 28 ARG QB 57 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.212 0 0
1 28 ARG QD 139 no 0.0 0.0 0.000 1.139 1.139 2 0 yes 2.922 8 14
1 28 ARG QG 138 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.160 0 0
1 29 PHE QE 147 no 100.0 96.9 24.066 24.845 0.779 2 1 yes 1.900 4 10
1 30 GLU QG 137 no 100.0 0.0 0.000 0.150 0.150 2 0 no 0.949 0 4
1 33 CYS QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 VAL QG 4 no 95.0 59.8 3.569 5.968 2.398 15 5 yes 1.786 21 38
1 39 VAL QG 146 no 90.0 88.7 2.284 2.573 0.290 2 1 yes 1.052 1 3
1 43 SER QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 45 VAL QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 GLU QG 133 no 100.0 0.0 0.000 0.145 0.145 2 0 yes 1.046 1 4
1 47 LYS QE 71 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.064 0 0
1 47 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.064 0 0
1 49 LEU QB 132 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.298 0 0
1 49 LEU QD 131 no 60.0 40.5 1.172 2.894 1.721 2 0 yes 1.772 14 14
1 51 GLU QB 56 no 100.0 0.0 0.000 0.477 0.477 4 0 yes 1.366 3 13
1 52 VAL QG 15 no 100.0 73.8 5.112 6.931 1.819 10 1 yes 3.100 7 13
1 53 LEU QB 55 no 100.0 0.0 0.000 0.097 0.097 4 0 no 0.402 0 0
1 53 LEU QD 14 no 95.0 77.6 6.932 8.933 2.001 10 1 yes 2.090 11 29
1 54 GLN QB 25 no 0.0 0.0 0.000 3.074 3.074 6 0 yes 1.952 20 29
1 58 VAL QG 3 no 100.0 98.6 16.196 16.418 0.223 15 1 no 0.717 0 8
1 59 PHE QB 130 no 100.0 0.0 0.000 0.169 0.169 2 0 no 0.651 0 4
1 59 PHE QE 150 no 60.0 65.4 1.910 2.921 1.011 1 0 yes 1.642 9 14
1 60 VAL QG 22 no 100.0 95.2 11.759 12.356 0.597 7 1 yes 2.146 3 7
1 62 VAL QG 20 no 100.0 92.7 5.617 6.060 0.443 8 0 yes 1.505 5 5
1 64 LYS QG 129 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.333 0 0
1 65 GLY QA 54 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.145 0 0
1 67 VAL QG 13 no 100.0 98.4 10.667 10.839 0.172 10 0 yes 1.330 1 3
1 69 LYS QG 128 no 100.0 0.0 0.000 0.169 0.169 2 0 no 0.741 0 4
1 70 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 70 LYS QD 127 no 0.0 0.0 0.000 2.603 2.603 2 0 yes 1.997 19 24
1 70 LYS QE 68 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 70 LYS QG 126 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.147 0 0
1 71 GLU QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LEU QD 18 no 100.0 99.6 13.356 13.412 0.056 9 1 no 0.674 0 2
1 74 ILE QG 124 no 100.0 0.0 0.000 0.151 0.151 2 0 no 0.890 0 6
1 75 SER QB 123 no 0.0 0.0 0.000 0.912 0.912 2 0 yes 1.132 5 19
1 77 PHE QE 149 yes 90.0 79.3 3.945 4.973 1.028 1 0 yes 2.597 6 10
1 78 GLY QA 122 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.267 0 0
1 80 ASP QB 121 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.092 0 0
1 82 GLN QG 120 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.219 0 0
1 84 GLU QB 119 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.190 0 0
1 86 CYS QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LYS QB 117 no 100.0 0.0 0.000 0.056 0.056 2 0 no 0.662 0 3
1 88 GLN QG 53 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.343 0 0
1 90 LEU QD 11 no 65.0 38.7 0.422 1.091 0.670 11 6 yes 1.213 2 3
1 92 LYS QD 116 no 100.0 0.0 0.000 1.285 1.285 2 0 yes 1.782 10 24
1 92 LYS QG 52 no 100.0 0.0 0.000 1.943 1.943 4 0 yes 2.064 15 27
1 93 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 94 GLU QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 VAL QG 5 no 100.0 66.2 2.456 3.709 1.253 15 6 yes 1.280 5 17
1 97 VAL QG 17 no 95.0 81.2 2.826 3.482 0.656 9 0 yes 2.259 2 7
1 108 GLN QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 VAL QG 50 no 95.0 88.7 6.126 6.904 0.777 4 0 yes 1.718 4 13
1 122 VAL QG 10 no 95.0 84.7 4.622 5.455 0.833 11 0 yes 2.896 3 6
1 125 GLU QG 113 no 100.0 0.0 0.000 0.614 0.614 2 0 yes 1.812 4 9
1 132 VAL QG 2 no 100.0 95.0 8.947 9.415 0.469 17 0 yes 1.222 4 8
1 133 ILE QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 GLU QB 49 no 100.0 0.0 0.000 0.325 0.325 4 0 yes 1.196 1 4
1 136 GLU QG 48 no 100.0 0.0 0.000 0.070 0.070 4 0 no 0.445 0 0
1 137 ARG QB 111 no 0.0 0.0 0.000 0.461 0.461 2 0 yes 1.107 1 16
1 137 ARG QD 47 no 100.0 0.0 0.000 4.518 4.518 4 0 yes 2.701 23 26
1 141 ASP QB 46 no 0.0 0.0 0.000 0.131 0.131 4 0 yes 1.400 1 2
1 144 TYR QD 148 no 50.0 34.7 0.069 0.200 0.131 1 0 no 0.667 0 4
1 144 TYR QE 110 no 95.0 80.9 2.690 3.324 0.634 2 0 yes 2.121 3 7
1 146 VAL QG 21 no 95.0 84.9 4.617 5.439 0.822 7 1 yes 2.532 5 12
1 153 LYS QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.091 0 0
1 153 LYS QG 108 no 0.0 0.0 0.000 0.098 0.098 2 0 no 0.914 0 2
1 155 GLN QB 107 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.113 0 0
1 157 LEU QD 45 no 95.0 95.0 5.320 5.598 0.278 4 0 no 0.967 0 9
1 159 VAL QG 145 no 100.0 90.8 0.500 0.551 0.051 2 1 no 0.447 0 0
1 162 GLN QG 44 no 0.0 0.0 0.000 0.750 0.750 4 0 yes 1.408 5 17
1 163 LEU QD 31 no 85.0 62.1 6.002 9.662 3.660 5 0 yes 2.151 27 49
1 166 LYS QB 106 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.121 0 0
1 166 LYS QG 105 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.247 0 0
1 175 ARG QG 104 no 100.0 0.0 0.000 0.079 0.079 2 0 no 0.614 0 1
1 176 LEU QD 103 no 90.0 73.9 1.107 1.498 0.391 2 0 yes 1.939 2 7
1 180 LEU QB 102 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.098 0 0
1 180 LEU QD 43 no 85.0 63.6 2.265 3.563 1.298 4 0 yes 2.265 9 14
1 182 VAL QG 12 no 100.0 89.0 9.804 11.017 1.213 10 0 yes 1.728 9 17
1 184 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 186 LYS QB 42 no 100.0 0.0 0.000 0.082 0.082 4 0 no 0.666 0 3
1 186 LYS QE 100 no 0.0 0.0 0.000 0.051 0.051 2 0 no 0.811 0 2
1 188 LEU QD 24 no 60.0 15.1 0.184 1.216 1.032 6 0 yes 1.938 9 16
1 189 LYS QB 41 no 100.0 0.0 0.000 0.067 0.067 4 0 no 0.684 0 2
1 189 LYS QE 99 no 100.0 0.0 0.000 0.159 0.159 2 0 no 0.936 0 4
1 190 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0
1 192 LEU QB 97 no 100.0 0.0 0.000 0.202 0.202 2 0 no 0.787 0 7
1 192 LEU QD 60 no 65.0 18.3 0.413 2.259 1.846 4 1 yes 2.028 13 20
1 193 LYS QD 96 no 100.0 0.0 0.000 1.325 1.325 2 0 yes 2.156 10 20
1 193 LYS QE 95 no 100.0 0.0 0.000 3.310 3.310 2 0 yes 2.606 25 36
1 195 LEU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 195 LEU QD 30 no 95.0 59.4 2.915 4.904 1.990 5 0 yes 2.470 14 18
1 198 VAL QG 1 no 100.0 97.3 7.144 7.342 0.198 18 1 yes 1.105 1 5
1 200 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 201 SER QB 40 no 100.0 0.0 0.000 0.494 0.494 4 0 yes 0.790 0 17
1 202 GLU QB 92 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.131 0 0
1 203 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 204 TYR QD 144 no 85.0 79.8 5.400 6.764 1.364 2 1 yes 2.092 8 18
1 208 LEU QB 62 no 100.0 0.0 0.000 0.031 0.031 4 2 no 0.238 0 0
1 208 LEU QD 8 no 95.0 74.2 9.817 13.232 3.414 13 3 yes 2.834 21 42
1 209 GLU QB 90 no 100.0 0.0 0.000 0.130 0.130 2 0 no 0.825 0 4
1 211 VAL QG 7 no 100.0 93.9 13.026 13.879 0.853 13 0 yes 1.070 1 26
1 213 LEU QD 29 no 100.0 88.7 10.381 11.709 1.328 5 0 yes 1.344 10 30
1 220 ARG QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 221 GLU QB 88 no 100.0 0.0 0.000 0.066 0.066 2 0 no 0.449 0 0
1 221 GLU QG 39 no 100.0 0.0 0.000 0.046 0.046 4 0 no 0.740 0 1
1 225 LEU QD 23 no 95.0 88.6 21.532 24.313 2.781 6 0 yes 2.990 11 32
1 226 ILE QG 38 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.105 0 0
1 227 LYS QB 67 no 0.0 0.0 0.000 0.176 0.176 4 4 no 0.819 0 5
1 227 LYS QE 66 no 100.0 0.0 0.000 0.176 0.176 4 4 no 0.819 0 5
1 227 LYS QG 37 no 100.0 0.0 0.000 0.869 0.869 4 0 yes 1.327 3 29
1 228 LYS QB 65 no 0.0 0.0 0.000 0.017 0.017 4 4 no 0.459 0 0
1 228 LYS QD 64 no 100.0 0.0 0.000 0.017 0.017 4 4 no 0.459 0 0
1 228 LYS QG 87 no 100.0 0.0 0.000 0.067 0.067 2 0 no 0.556 0 1
1 229 GLU QG 86 no 100.0 0.0 0.000 0.968 0.968 2 0 yes 2.295 6 11
1 231 LYS QB 36 no 100.0 0.0 0.000 0.098 0.098 4 0 no 0.656 0 2
1 231 LYS QE 63 no 100.0 0.0 0.000 0.021 0.021 4 4 no 0.328 0 0
1 231 LYS QG 28 no 100.0 0.0 0.000 0.060 0.060 6 4 no 0.532 0 1
1 233 LYS QB 85 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.333 0 0
1 235 SER QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 236 LEU QD 6 no 100.0 95.3 15.520 16.281 0.762 14 0 yes 1.404 3 13
1 238 VAL QG 35 no 100.0 100.0 1.543 1.543 0.001 4 0 no 0.081 0 0
1 241 LEU QD 72 no 85.0 75.5 6.980 9.244 2.265 3 0 yes 3.068 12 27
1 242 LYS QD 83 no 0.0 0.0 0.000 5.417 5.417 2 0 yes 3.268 22 26
1 242 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 243 ASP QB 81 no 100.0 0.0 0.000 0.945 0.945 2 0 yes 1.594 8 19
1 244 VAL QG 16 no 100.0 98.3 3.688 3.751 0.063 10 2 no 0.470 0 0
1 245 GLU QB 80 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.288 0 0
1 245 GLU QG 61 no 100.0 0.0 0.000 0.012 0.012 4 2 no 0.381 0 0
1 246 GLU QB 34 no 100.0 0.0 0.000 0.025 0.025 4 0 no 0.342 0 0
1 246 GLU QG 79 no 100.0 0.0 0.000 0.160 0.160 2 0 yes 1.178 1 5
1 247 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 248 ASP QB 19 no 95.0 0.0 0.000 2.202 2.202 8 0 yes 1.994 14 29
1 249 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 250 LYS QB 76 no 100.0 0.0 0.000 0.035 0.035 2 0 no 0.545 0 1
1 250 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 251 PHE QB 74 no 100.0 0.0 0.000 0.067 0.067 2 0 no 0.609 0 3
1 252 GLU QB 33 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.117 0 0
1 252 GLU QG 32 no 0.0 0.0 0.000 0.474 0.474 4 0 yes 1.203 2 13
stop_
save_
Contact the webmaster for help, if required. Saturday, June 1, 2024 2:21:02 AM GMT (wattos1)