NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
376427 |
1fjd   |
cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1fjd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 158
_Stereo_assign_list.Swap_count 30
_Stereo_assign_list.Swap_percentage 19.0
_Stereo_assign_list.Deassign_count 37
_Stereo_assign_list.Deassign_percentage 23.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 42.025
_Stereo_assign_list.Total_e_high_states 155.622
_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 3 GLY QA 142 no 85.0 66.0 0.027 0.041 0.014 3 2 no 0.325 0 0
1 4 PRO QB 112 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 4 PRO QD 128 no 100.0 74.2 0.031 0.041 0.011 5 5 no 0.325 0 0
1 4 PRO QG 136 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 5 LYS QB 154 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 5 LYS QD 158 no 25.0 82.0 0.000 0.000 0.000 1 1 no 0.023 0 0
1 5 LYS QG 144 no 90.0 88.0 0.000 0.000 0.000 3 3 no 0.023 0 0
1 8 GLY QA 119 yes 90.0 94.1 0.136 0.145 0.009 5 0 no 0.396 0 0
1 9 ASN QB 155 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 VAL QG 3 yes 95.0 95.1 10.727 11.275 0.548 43 8 yes 1.863 4 5
1 12 LYS QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LYS QD 31 no 45.0 76.6 0.690 0.901 0.211 16 8 yes 1.563 7 18
1 12 LYS QE 78 no 60.0 49.6 0.429 0.866 0.436 10 9 yes 1.662 6 9
1 12 LYS QG 76 no 45.0 60.7 0.088 0.146 0.057 10 6 no 0.419 0 0
1 13 VAL QG 53 no 55.0 74.6 0.662 0.888 0.226 13 3 yes 1.220 1 6
1 14 ARG QB 100 no 100.0 100.0 0.035 0.035 0.000 7 1 no 0.600 0 1
1 14 ARG QD 135 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 14 ARG QG 133 no 100.0 100.0 0.025 0.025 0.000 4 3 no 0.669 0 1
1 15 HIS QB 66 no 70.0 49.2 0.324 0.659 0.335 11 1 yes 1.105 2 7
1 16 ILE QG 49 no 70.0 86.3 0.328 0.380 0.052 13 0 yes 1.366 3 8
1 17 LEU QB 83 no 60.0 56.9 1.271 2.235 0.964 9 1 yes 1.796 8 11
1 17 LEU QD 8 no 75.0 19.3 0.741 3.841 3.100 26 12 yes 2.624 19 35
1 18 CYS QB 44 yes 80.0 72.6 2.284 3.145 0.861 14 2 yes 1.555 6 8
1 19 GLU QB 111 yes 85.0 73.7 1.342 1.820 0.478 6 3 yes 1.406 1 1
1 19 GLU QG 141 no 20.0 9.6 0.000 0.000 0.000 3 2 no 0.000 0 0
1 20 LYS QB 132 no 60.0 40.9 0.104 0.254 0.150 4 3 yes 1.024 1 6
1 20 LYS QD 153 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 20 LYS QE 127 yes 85.0 61.0 0.455 0.747 0.291 5 5 no 0.680 0 2
1 20 LYS QG 115 no 75.0 65.8 0.074 0.113 0.039 6 4 no 0.643 0 1
1 21 HIS QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLY QA 73 yes 100.0 100.0 0.493 0.493 0.000 10 2 no 0.026 0 0
1 23 LYS QB 95 no 65.0 63.0 0.202 0.320 0.119 8 4 no 0.116 0 0
1 23 LYS QD 106 yes 95.0 95.5 1.232 1.290 0.058 7 6 yes 1.047 1 1
1 23 LYS QE 60 no 70.0 79.5 0.973 1.225 0.251 12 7 yes 1.289 3 4
1 23 LYS QG 134 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 24 ILE QG 15 no 15.0 100.0 0.014 0.014 0.000 19 2 no 0.000 0 0
1 25 MET QB 50 no 55.0 30.1 0.185 0.615 0.430 13 2 yes 1.477 6 12
1 25 MET QG 124 no 60.0 45.8 0.613 1.338 0.725 5 3 no 0.823 0 5
1 26 GLU QB 16 no 95.0 100.0 0.590 0.590 0.000 19 4 no 0.029 0 0
1 26 GLU QG 88 no 85.0 88.8 1.906 2.145 0.240 9 6 yes 1.287 1 2
1 28 MET QB 58 no 5.0 6.2 0.000 0.001 0.001 12 3 no 0.050 0 0
1 28 MET QG 104 yes 75.0 66.4 2.132 3.209 1.077 7 5 yes 2.549 2 7
1 29 GLU QB 129 no 45.0 72.4 0.000 0.000 0.000 4 1 no 0.033 0 0
1 29 GLU QG 90 no 45.0 99.9 0.085 0.086 0.000 8 1 no 0.033 0 0
1 30 LYS QB 102 yes 100.0 94.0 0.998 1.061 0.064 7 3 no 0.777 0 2
1 30 LYS QD 157 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 30 LYS QE 41 no 60.0 50.5 2.013 3.984 1.971 15 11 yes 1.956 14 24
1 30 LYS QG 94 no 55.0 67.3 0.328 0.488 0.160 8 4 yes 1.428 4 9
1 31 LEU QB 9 yes 90.0 97.9 0.277 0.283 0.006 24 8 no 0.248 0 0
1 31 LEU QD 1 no 70.0 5.6 0.242 4.320 4.078 48 13 yes 1.930 19 45
1 32 LYS QB 35 no 100.0 0.0 0.000 0.003 0.003 15 3 no 0.163 0 0
1 32 LYS QD 150 no 100.0 100.0 0.003 0.003 0.000 2 1 no 0.246 0 0
1 32 LYS QE 156 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 32 LYS QG 69 no 75.0 34.4 0.050 0.145 0.095 11 3 no 0.921 0 3
1 33 SER QB 82 yes 100.0 100.0 2.577 2.578 0.000 9 1 no 0.041 0 0
1 34 GLY QA 72 no 60.0 75.7 0.016 0.021 0.005 10 1 no 0.211 0 0
1 35 MET QB 87 no 65.0 21.2 0.399 1.883 1.485 9 4 no 0.791 0 4
1 35 MET QG 54 no 80.0 24.8 0.013 0.053 0.040 13 6 no 0.121 0 0
1 36 ARG QB 24 yes 100.0 92.0 2.438 2.650 0.211 18 7 no 0.366 0 0
1 36 ARG QD 89 yes 100.0 80.8 2.729 3.376 0.647 9 8 no 0.188 0 0
1 36 ARG QG 121 yes 100.0 94.1 0.563 0.599 0.035 5 2 no 0.303 0 0
1 38 ASN QB 80 no 100.0 0.0 0.000 0.012 0.012 9 0 no 0.215 0 0
1 39 GLU QB 139 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.025 0 0
1 39 GLU QG 93 yes 90.0 44.9 0.110 0.245 0.135 8 4 no 0.960 0 3
1 40 VAL QG 2 no 100.0 96.2 10.683 11.103 0.420 44 7 no 0.486 0 0
1 43 GLN QB 27 no 55.0 19.3 0.055 0.285 0.230 17 3 no 0.824 0 10
1 43 GLN QG 68 no 95.0 89.2 0.766 0.860 0.093 11 3 no 0.967 0 1
1 44 TYR QB 25 yes 100.0 99.6 2.077 2.084 0.008 17 1 no 0.179 0 0
1 45 SER QB 147 no 65.0 34.1 0.043 0.127 0.084 2 0 yes 1.001 1 2
1 46 GLU QB 52 no 15.0 27.9 0.048 0.173 0.125 13 3 yes 1.484 1 1
1 46 GLU QG 131 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 47 ASP QB 123 no 90.0 1.4 0.028 2.059 2.031 5 3 no 0.043 0 0
1 48 LYS QB 61 no 100.0 87.7 0.003 0.003 0.000 12 8 no 0.073 0 0
1 48 LYS QD 92 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 48 LYS QE 117 no 35.0 98.3 0.438 0.446 0.007 6 5 no 0.071 0 0
1 48 LYS QG 71 no 60.0 9.7 0.133 1.377 1.244 11 11 yes 1.365 6 7
1 51 GLN QB 67 no 45.0 62.6 0.051 0.081 0.030 11 3 no 0.627 0 1
1 51 GLN QG 37 yes 80.0 89.8 2.000 2.227 0.227 15 4 yes 1.334 2 4
1 52 GLY QA 146 yes 80.0 49.6 0.217 0.438 0.221 2 0 yes 1.462 2 3
1 53 GLY QA 91 no 75.0 99.4 2.300 2.313 0.013 8 2 no 0.235 0 0
1 54 ASP QB 79 no 100.0 0.0 0.000 0.001 0.001 9 0 no 0.100 0 0
1 55 LEU QB 40 no 10.0 13.8 0.023 0.166 0.143 15 8 no 0.045 0 0
1 55 LEU QD 4 no 90.0 78.2 6.308 8.066 1.758 37 15 yes 3.409 11 19
1 56 GLY QA 85 yes 100.0 100.0 0.144 0.144 0.000 9 2 no 0.000 0 0
1 57 TRP QB 81 no 95.0 74.5 2.185 2.935 0.750 9 1 no 0.289 0 0
1 58 MET QB 86 no 45.0 96.2 0.001 0.001 0.000 9 3 no 0.035 0 0
1 58 MET QG 125 yes 75.0 99.7 0.143 0.143 0.000 5 4 no 0.035 0 0
1 60 ARG QB 114 no 100.0 100.0 0.036 0.036 0.000 6 4 no 0.606 0 1
1 60 ARG QD 116 no 100.0 0.0 0.000 0.000 0.000 6 5 no 0.000 0 0
1 60 ARG QG 97 no 55.0 14.6 0.092 0.631 0.539 8 5 yes 1.597 6 10
1 61 GLY QA 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 SER QB 65 no 85.0 59.8 0.075 0.126 0.051 11 0 no 0.934 0 4
1 63 MET QB 103 no 90.0 96.0 0.625 0.650 0.026 7 4 no 0.229 0 0
1 63 MET QG 140 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 65 GLY QA 96 yes 100.0 76.7 0.548 0.715 0.166 8 5 no 0.000 0 0
1 66 PRO QB 30 no 95.0 100.0 1.585 1.585 0.000 16 6 no 0.029 0 0
1 66 PRO QD 38 no 100.0 99.6 0.013 0.013 0.000 15 5 no 0.507 0 1
1 66 PRO QG 152 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 67 PHE QB 12 no 100.0 99.6 0.041 0.041 0.000 20 0 no 0.513 0 1
1 68 GLN QB 28 yes 75.0 42.1 0.180 0.426 0.247 16 5 yes 1.032 2 9
1 68 GLN QG 22 no 15.0 0.5 0.000 0.044 0.044 18 3 no 0.845 0 1
1 69 GLU QB 138 no 90.0 96.2 0.000 0.000 0.000 3 1 no 0.035 0 0
1 69 GLU QG 137 no 95.0 97.2 0.000 0.000 0.000 3 1 no 0.035 0 0
1 72 PHE QB 48 no 100.0 98.0 0.002 0.002 0.000 13 0 no 0.219 0 0
1 74 LEU QB 21 no 55.0 83.6 0.149 0.179 0.029 18 3 no 0.091 0 0
1 75 PRO QB 39 no 75.0 81.0 0.021 0.026 0.005 15 8 no 0.400 0 0
1 75 PRO QD 10 yes 80.0 77.5 1.385 1.789 0.403 24 14 no 0.120 0 0
1 75 PRO QG 14 no 25.0 49.9 0.272 0.546 0.274 20 18 no 0.043 0 0
1 76 VAL QG 5 no 45.0 15.1 0.368 2.434 2.066 36 9 yes 1.832 15 25
1 77 SER QB 57 yes 90.0 35.5 0.137 0.386 0.249 12 2 no 0.457 0 0
1 78 GLY QA 101 no 60.0 29.8 0.183 0.613 0.431 7 2 yes 1.233 2 6
1 79 MET QB 59 yes 95.0 97.6 1.254 1.285 0.031 12 5 no 0.336 0 0
1 79 MET QG 29 yes 95.0 70.0 0.152 0.217 0.065 16 6 no 0.998 0 2
1 80 ASP QB 120 no 100.0 91.9 0.059 0.065 0.005 5 1 no 0.998 0 2
1 81 LYS QB 113 no 85.0 0.4 0.000 0.010 0.010 6 4 no 0.173 0 0
1 81 LYS QD 143 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 81 LYS QE 151 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 81 LYS QG 126 no 100.0 100.0 0.000 0.000 0.000 5 5 no 0.037 0 0
1 82 PRO QB 130 no 100.0 100.0 0.005 0.005 0.000 4 2 no 0.307 0 0
1 82 PRO QD 62 no 5.0 0.0 0.000 0.001 0.001 12 9 no 0.083 0 0
1 82 PRO QG 64 no 40.0 98.4 0.482 0.490 0.008 12 11 no 0.197 0 0
1 83 VAL QG 7 no 50.0 13.2 0.486 3.693 3.207 31 11 yes 1.851 18 27
1 84 PHE QB 33 no 35.0 99.4 0.211 0.212 0.001 15 2 no 0.093 0 0
1 86 ASP QB 110 no 70.0 83.6 0.014 0.017 0.003 6 0 no 0.112 0 0
1 87 PRO QB 19 no 100.0 88.3 3.262 3.695 0.433 19 14 yes 1.480 4 6
1 87 PRO QD 108 no 100.0 0.0 0.000 0.000 0.000 7 7 no 0.000 0 0
1 87 PRO QG 56 no 25.0 100.0 0.059 0.059 0.000 13 11 no 0.017 0 0
1 88 PRO QB 84 no 10.0 100.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 88 PRO QD 13 no 65.0 3.1 0.003 0.100 0.097 20 12 no 0.434 0 0
1 88 PRO QG 32 no 95.0 100.0 0.676 0.676 0.000 16 9 no 0.024 0 0
1 89 VAL QG 6 yes 100.0 99.7 23.752 23.832 0.080 33 3 no 0.512 0 1
1 90 LYS QB 11 no 65.0 67.5 0.051 0.076 0.025 22 10 no 0.512 0 1
1 90 LYS QD 63 no 80.0 42.5 0.007 0.017 0.010 12 10 no 0.479 0 0
1 90 LYS QE 99 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 90 LYS QG 18 no 65.0 51.4 0.526 1.023 0.497 19 13 yes 1.559 9 22
1 92 LYS QB 47 no 50.0 87.9 0.290 0.330 0.040 14 10 no 0.551 0 1
1 92 LYS QD 70 no 55.0 86.6 0.258 0.298 0.040 11 11 no 0.551 0 1
1 92 LYS QE 105 no 15.0 88.3 0.041 0.046 0.005 7 6 no 0.306 0 0
1 92 LYS QG 43 no 25.0 26.1 0.013 0.049 0.036 15 13 no 0.616 0 2
1 93 PHE QB 36 no 100.0 53.4 0.053 0.100 0.047 15 4 no 0.067 0 0
1 94 GLY QA 45 no 70.0 52.9 0.224 0.424 0.200 14 4 no 0.425 0 0
1 95 TYR QB 20 no 75.0 93.7 0.008 0.009 0.001 18 0 no 0.061 0 0
1 96 HIS QB 109 no 25.0 100.0 0.010 0.010 0.000 6 0 no 0.000 0 0
1 97 ILE QG 26 no 100.0 99.4 0.066 0.067 0.000 17 2 no 0.362 0 0
1 98 ILE QG 118 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 99 MET QB 75 no 75.0 17.2 0.008 0.047 0.039 10 5 no 0.862 0 1
1 99 MET QG 55 no 70.0 25.0 0.141 0.565 0.424 13 7 yes 0.837 0 17
1 100 VAL QG 23 yes 80.0 62.2 5.236 8.423 3.188 18 4 yes 2.469 14 28
1 101 GLU QB 51 yes 100.0 100.0 0.483 0.483 0.000 13 3 no 0.018 0 0
1 101 GLU QG 74 no 10.0 100.0 0.000 0.000 0.000 10 3 no 0.000 0 0
1 102 GLY QA 17 no 85.0 95.6 0.904 0.945 0.041 19 7 no 0.531 0 2
1 103 ARG QB 34 no 55.0 4.8 0.034 0.700 0.666 15 3 yes 1.401 5 15
1 103 ARG QD 107 yes 85.0 23.6 0.203 0.859 0.656 7 7 no 0.022 0 0
1 103 ARG QG 122 no 100.0 100.0 0.000 0.000 0.000 5 3 no 0.023 0 0
1 104 LYS QB 98 no 95.0 99.6 0.008 0.008 0.000 8 8 no 0.000 0 0
1 104 LYS QD 42 no 60.0 20.2 0.109 0.543 0.433 15 13 yes 1.485 5 8
1 104 LYS QE 77 no 90.0 50.7 0.032 0.063 0.031 10 9 yes 1.051 1 1
1 104 LYS QG 46 no 25.0 50.2 0.161 0.321 0.160 14 6 no 0.903 0 5
stop_
save_
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