NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
517716 |
2l7b   |
15744 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l7b
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 28
_Stereo_assign_list.Deassign_percentage 20.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 29.929
_Stereo_assign_list.Total_e_high_states 96.406
_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 45 LEU QD 8 no 55.0 100.0 0.051 0.051 0.000 7 0 no 0.000 0 0
1 69 ARG QH2 74 no 100.0 100.0 2.176 2.177 0.001 3 0 no 0.057 0 0
1 80 LYS QE 123 no 100.0 0.0 0.000 3.134 3.134 2 0 yes 2.102 21 28
1 100 ARG QD 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 ARG QH1 73 no 100.0 77.5 4.993 6.441 1.447 3 0 yes 2.220 10 10
1 100 ARG QH2 139 no 100.0 98.2 0.229 0.233 0.004 1 0 no 0.243 0 0
1 101 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 102 SER QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 103 LYS QD 121 no 95.0 99.7 0.416 0.417 0.001 2 0 no 0.134 0 0
1 103 LYS QG 62 no 90.0 98.6 0.012 0.012 0.000 4 0 no 0.048 0 0
1 104 GLU QB 61 no 100.0 98.2 0.000 0.000 0.000 4 0 no 0.033 0 0
1 104 GLU QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 105 LEU QB 21 no 80.0 99.3 0.053 0.053 0.000 6 0 no 0.053 0 0
1 105 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 GLN QB 20 no 95.0 100.0 0.162 0.162 0.000 6 0 no 0.013 0 0
1 106 GLN QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 109 GLN QB 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 109 GLN QG 58 no 80.0 95.8 0.057 0.060 0.002 4 0 no 0.206 0 0
1 111 ARG QB 18 no 5.0 100.0 0.003 0.003 0.000 6 0 no 0.003 0 0
1 111 ARG QG 57 no 10.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 111 ARG QH1 72 no 100.0 78.1 6.001 7.680 1.679 3 0 yes 1.987 11 13
1 111 ARG QH2 138 no 80.0 29.7 0.147 0.495 0.348 1 0 yes 1.454 2 8
1 112 LEU QD 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 MET QB 119 no 80.0 88.6 0.005 0.006 0.001 2 0 no 0.092 0 0
1 116 MET QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 GLU QB 55 no 40.0 100.0 0.005 0.005 0.000 4 0 no 0.000 0 0
1 117 GLU QG 117 no 35.0 23.6 0.001 0.004 0.003 2 0 no 0.103 0 0
1 118 ASP QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 122 ARG QB 54 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.090 0 0
1 122 ARG QH1 115 no 80.0 5.5 0.042 0.767 0.724 2 0 yes 1.134 4 19
1 122 ARG QH2 53 no 50.0 18.2 0.065 0.356 0.291 4 0 yes 1.129 1 7
1 123 LEU QD 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 124 VAL QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 125 GLN QB 113 no 45.0 99.9 0.014 0.014 0.000 2 0 no 0.016 0 0
1 127 ARG QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.076 0 0
1 127 ARG QH2 111 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 130 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 131 GLN QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 GLN QG 51 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.105 0 0
1 133 MET QG 50 no 55.0 98.3 0.026 0.026 0.000 4 0 no 0.088 0 0
1 136 GLN QG 109 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.127 0 0
1 139 GLU QB 49 no 75.0 93.7 0.025 0.027 0.002 4 0 no 0.122 0 0
1 139 GLU QG 48 no 95.0 0.0 0.000 0.001 0.001 4 0 no 0.043 0 0
1 140 GLU QB 17 no 100.0 100.0 0.028 0.028 0.000 6 0 no 0.000 0 0
1 140 GLU QG 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 141 LEU QB 15 no 100.0 98.6 0.065 0.066 0.001 6 0 no 0.108 0 0
1 141 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 142 ARG QB 4 no 50.0 99.2 0.031 0.031 0.000 8 0 no 0.062 0 0
1 142 ARG QH2 71 no 100.0 86.8 2.753 3.172 0.419 3 0 yes 1.392 4 8
1 143 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 144 ARG QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 144 ARG QD 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 144 ARG QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 144 ARG QH1 137 no 100.0 65.8 3.495 5.316 1.820 1 0 yes 2.143 12 13
1 144 ARG QH2 44 no 90.0 92.5 0.769 0.832 0.063 4 0 no 0.768 0 2
1 147 SER QB 14 no 95.0 99.9 0.187 0.187 0.000 6 0 no 0.051 0 0
1 148 HIS QB 43 no 65.0 98.3 0.006 0.006 0.000 4 0 no 0.043 0 0
1 149 LEU QD 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 150 ARG QB 105 no 10.0 3.2 0.000 0.000 0.000 2 0 no 0.092 0 0
1 150 ARG QG 104 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.093 0 0
1 150 ARG QH1 103 no 90.0 70.4 1.454 2.064 0.611 2 0 yes 1.941 5 8
1 150 ARG QH2 136 no 70.0 89.3 0.344 0.385 0.041 1 0 yes 1.598 4 6
1 151 LYS QB 13 no 95.0 94.5 0.011 0.012 0.001 6 0 no 0.115 0 0
1 151 LYS QD 102 no 100.0 99.9 0.527 0.528 0.001 2 0 no 0.061 0 0
1 151 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 152 LEU QD 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 153 ARG QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 153 ARG QH1 135 no 100.0 100.0 1.329 1.329 0.000 1 0 no 0.004 0 0
1 153 ARG QH2 134 no 100.0 100.0 1.358 1.358 0.000 1 0 no 0.022 0 0
1 154 LYS QB 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 154 LYS QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 155 ARG QG 98 no 20.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 155 ARG QH1 26 no 100.0 24.5 0.645 2.632 1.987 5 0 yes 1.944 16 22
1 155 ARG QH2 133 no 100.0 99.9 0.631 0.632 0.001 1 0 no 0.085 0 0
1 156 LEU QB 41 no 95.0 100.0 0.026 0.026 0.000 4 0 no 0.000 0 0
1 156 LEU QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 157 LEU QB 3 no 85.0 100.0 0.006 0.006 0.000 8 0 no 0.000 0 0
1 157 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 158 ARG QB 39 no 90.0 100.0 0.006 0.006 0.000 4 0 no 0.000 0 0
1 158 ARG QG 38 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.119 0 0
1 158 ARG QH1 70 no 100.0 99.6 0.578 0.580 0.002 3 0 no 0.100 0 0
1 158 ARG QH2 96 no 100.0 11.3 0.530 4.696 4.166 2 0 yes 2.257 28 32
1 161 ASP QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 162 ASP QB 69 no 90.0 99.9 0.386 0.386 0.000 3 0 no 0.051 0 0
1 163 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 164 GLN QB 36 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.067 0 0
1 164 GLN QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 165 LYS QB 35 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.096 0 0
1 165 LYS QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 165 LYS QE 92 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 165 LYS QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 166 ARG QB 11 no 100.0 93.3 0.006 0.006 0.000 6 0 no 0.036 0 0
1 166 ARG QG 34 no 70.0 42.2 0.012 0.029 0.017 4 0 no 0.320 0 0
1 166 ARG QH1 90 no 100.0 74.6 0.394 0.528 0.134 2 0 yes 1.553 1 1
1 166 ARG QH2 33 no 80.0 59.9 3.566 5.949 2.383 4 0 yes 1.907 20 20
1 167 LEU QD 132 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 169 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 170 TYR QB 10 no 75.0 99.3 0.005 0.005 0.000 6 0 no 0.027 0 0
1 170 TYR QD 68 no 100.0 100.0 0.003 0.003 0.000 3 0 no 0.260 0 0
1 171 GLN QB 31 no 25.0 22.8 0.000 0.001 0.001 4 0 no 0.075 0 0
1 171 GLN QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 175 ARG QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 177 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 179 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 179 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.090 0 0
1 182 LEU QB 9 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 182 LEU QD 7 no 0.0 0.0 0.000 0.000 0.000 7 0 no 0.007 0 0
1 186 ARG QB 2 no 90.0 99.9 0.062 0.062 0.000 8 0 no 0.036 0 0
1 186 ARG QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 187 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 189 LEU QD 25 no 20.0 100.0 0.185 0.185 0.000 5 0 no 0.000 0 0
1 192 LEU QD 131 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 198 VAL QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 199 ARG QH1 82 no 100.0 45.1 1.058 2.347 1.289 2 0 yes 1.502 12 22
1 199 ARG QH2 81 no 100.0 54.4 0.555 1.019 0.465 2 0 yes 1.024 2 11
1 211 LEU QD 80 no 35.0 100.0 0.437 0.437 0.000 2 0 no 0.000 0 0
1 214 ARG QH1 67 no 100.0 29.6 0.589 1.988 1.399 3 0 yes 1.626 15 19
1 214 ARG QH2 130 no 100.0 85.6 3.096 3.618 0.522 1 0 yes 1.001 1 18
1 221 ARG QH1 129 no 100.0 69.9 2.051 2.936 0.884 1 0 yes 1.209 13 14
1 221 ARG QH2 6 no 100.0 88.9 2.830 3.184 0.354 7 0 yes 1.039 2 6
1 222 LEU QD 128 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 225 ARG QH1 79 no 100.0 90.9 4.921 5.412 0.492 2 0 yes 1.567 4 9
1 225 ARG QH2 66 no 100.0 99.9 4.547 4.551 0.003 3 0 no 0.092 0 0
1 234 ARG QH1 78 no 55.0 49.7 0.193 0.388 0.195 2 0 yes 1.278 1 4
1 236 ARG QH1 65 no 100.0 96.7 1.527 1.580 0.053 3 0 yes 1.005 1 1
1 236 ARG QH2 77 no 75.0 90.0 0.023 0.026 0.003 2 0 no 0.132 0 0
1 237 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 251 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 254 GLN QE 127 no 100.0 92.2 1.329 1.442 0.112 1 0 yes 1.271 1 3
1 258 ILE QG 126 no 5.0 98.6 0.099 0.100 0.001 1 0 no 0.107 0 0
1 259 ARG QH1 64 no 100.0 63.6 2.100 3.304 1.203 3 0 yes 2.136 7 18
1 259 ARG QH2 125 no 100.0 100.0 2.404 2.405 0.001 1 0 no 0.065 0 0
1 260 LEU QD 24 no 55.0 99.9 0.092 0.092 0.000 5 0 no 0.039 0 0
1 268 ARG QH1 29 no 100.0 46.8 2.386 5.096 2.710 4 0 yes 2.123 18 38
1 268 ARG QH2 28 no 100.0 99.9 1.950 1.952 0.002 4 0 no 0.107 0 0
1 276 LEU QD 124 no 10.0 100.0 0.008 0.008 0.000 1 0 no 0.000 0 0
1 282 ARG QH1 63 no 100.0 29.4 0.262 0.891 0.629 3 0 yes 1.217 3 14
1 282 ARG QH2 27 no 90.0 30.1 0.136 0.451 0.316 4 0 yes 1.336 3 6
stop_
save_
Contact the webmaster for help, if required. Monday, May 20, 2024 7:24:40 AM GMT (wattos1)