NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
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374217 |
1e88   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1e88
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 163
_Stereo_assign_list.Swap_count 14
_Stereo_assign_list.Swap_percentage 8.6
_Stereo_assign_list.Deassign_count 29
_Stereo_assign_list.Deassign_percentage 17.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 43.863
_Stereo_assign_list.Total_e_high_states 166.490
_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 1 TYR QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 GLY QA 95 no 40.0 22.8 0.332 1.455 1.124 5 1 yes 1.176 4 4
1 3 HIS QB 22 no 65.0 3.1 0.089 2.818 2.730 9 4 no 0.017 0 0
1 4 CYS QB 35 no 55.0 29.5 0.109 0.368 0.260 8 4 no 0.811 0 2
1 8 SER QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 GLY QA 92 no 65.0 56.7 0.024 0.042 0.018 5 0 no 0.334 0 0
1 10 VAL QG 5 no 70.0 58.6 4.874 8.317 3.444 18 5 yes 2.398 58 88
1 11 VAL QG 7 no 60.0 27.0 2.128 7.869 5.741 16 3 yes 2.529 33 44
1 12 TYR QB 71 no 100.0 97.0 2.169 2.236 0.067 6 1 no 0.811 0 2
1 13 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.007 0 0
1 14 VAL QG 9 yes 80.0 69.4 5.722 8.247 2.525 15 3 yes 2.373 16 16
1 15 GLY QA 141 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 16 MET QB 91 no 100.0 100.0 0.004 0.004 0.000 5 0 no 0.237 0 0
1 16 MET QG 74 no 40.0 86.6 0.063 0.072 0.010 6 2 no 0.433 0 0
1 17 GLN QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 GLN QG 53 no 100.0 95.5 0.000 0.000 0.000 7 2 no 0.067 0 0
1 18 TRP QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 LEU QB 140 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.004 0 0
1 19 LEU QD 90 no 60.0 17.5 0.654 3.744 3.090 5 0 yes 2.702 17 21
1 22 GLN QB 89 no 70.0 83.4 0.413 0.495 0.082 5 0 no 0.999 0 2
1 23 GLY QA 68 yes 100.0 99.9 0.656 0.656 0.000 6 0 no 0.049 0 0
1 25 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 26 GLN QG 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 27 MET QB 66 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 27 MET QG 88 no 100.0 100.0 0.022 0.022 0.000 5 0 no 0.351 0 0
1 28 LEU QD 10 no 70.0 36.2 1.838 5.083 3.246 12 5 yes 2.405 30 54
1 29 CYS QB 49 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.001 0 0
1 31 CYS QB 47 no 75.0 100.0 0.238 0.238 0.000 7 0 no 0.000 0 0
1 32 LEU QB 14 yes 100.0 100.0 1.320 1.320 0.000 10 0 no 0.016 0 0
1 33 GLY QA 73 no 65.0 100.0 0.358 0.358 0.000 6 2 no 0.000 0 0
1 34 ASN QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 GLY QA 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 36 VAL QG 6 yes 75.0 70.9 4.620 6.515 1.895 16 2 yes 2.078 14 22
1 37 SER QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 CYS QB 65 no 60.0 99.0 0.103 0.104 0.001 6 0 no 0.147 0 0
1 39 GLN QB 130 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 39 GLN QG 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLU QB 31 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.025 0 0
1 45 GLN QB 46 no 80.0 72.9 0.045 0.062 0.017 7 0 yes 1.114 1 1
1 45 GLN QG 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 47 TYR QB 139 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 49 GLY QA 13 yes 100.0 100.0 0.432 0.432 0.000 10 0 no 0.000 0 0
1 50 ASN QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ASN QD 115 no 30.0 28.9 0.092 0.320 0.228 4 0 yes 1.340 2 5
1 52 ASN QB 114 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 53 GLY QA 45 no 100.0 99.9 0.022 0.022 0.000 7 0 no 0.669 0 1
1 54 GLU QB 34 no 85.0 99.4 0.664 0.668 0.004 8 4 no 0.113 0 0
1 54 GLU QG 97 no 75.0 43.2 0.075 0.175 0.099 5 3 no 0.000 0 0
1 55 PRO QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 PRO QD 17 no 90.0 83.2 0.881 1.058 0.177 10 7 yes 1.228 2 3
1 56 CYS QB 15 no 60.0 35.1 0.204 0.582 0.378 10 4 no 0.939 0 2
1 57 VAL QG 4 no 95.0 94.9 22.030 23.220 1.191 18 2 yes 2.334 5 16
1 58 LEU QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LEU QD 2 no 80.0 88.6 2.480 2.798 0.318 21 5 yes 1.317 3 5
1 59 PRO QB 44 no 75.0 24.7 0.003 0.014 0.010 7 0 no 0.386 0 0
1 59 PRO QD 162 no 95.0 100.0 0.052 0.052 0.000 1 0 no 0.622 0 2
1 59 PRO QG 87 no 100.0 100.0 0.639 0.639 0.000 5 0 no 0.034 0 0
1 60 PHE QB 86 no 60.0 100.0 0.128 0.128 0.000 5 0 no 0.000 0 0
1 62 TYR QB 12 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.009 0 0
1 63 ASN QB 11 no 65.0 100.0 0.001 0.001 0.000 11 4 no 0.000 0 0
1 63 ASN QD 55 no 30.0 92.7 0.480 0.518 0.038 7 4 no 0.688 0 1
1 64 GLY QA 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 ARG QG 20 no 40.0 24.8 0.407 1.638 1.231 9 0 yes 1.359 17 32
1 67 PHE QB 70 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.010 0 0
1 68 TYR QB 143 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 69 SER QB 151 no 40.0 79.1 0.037 0.047 0.010 2 0 no 0.444 0 0
1 70 CYS QB 52 yes 100.0 100.0 0.234 0.234 0.000 7 2 no 0.001 0 0
1 74 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 75 ARG QB 21 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.043 0 0
1 75 ARG QD 161 no 100.0 92.4 0.000 0.000 0.000 1 0 no 0.011 0 0
1 75 ARG QG 43 no 30.0 96.5 0.095 0.098 0.003 7 0 no 0.163 0 0
1 75 ARG QH2 160 no 80.0 94.1 1.669 1.775 0.105 1 0 yes 1.351 1 1
1 76 GLN QB 131 no 30.0 70.1 0.018 0.025 0.008 4 3 no 0.283 0 0
1 76 GLN QG 129 no 35.0 18.4 0.037 0.199 0.163 4 2 no 0.927 0 5
1 77 ASP QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 GLY QA 42 no 85.0 88.5 0.037 0.042 0.005 7 0 no 0.257 0 0
1 79 HIS QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 LEU QB 41 yes 90.0 99.7 0.699 0.701 0.002 7 0 no 0.146 0 0
1 80 LEU QD 1 no 100.0 90.7 6.852 7.552 0.700 21 5 yes 2.020 4 8
1 81 TRP QB 26 no 80.0 100.0 0.055 0.055 0.000 8 0 no 0.004 0 0
1 82 CYS QB 94 no 100.0 90.7 0.038 0.042 0.004 5 1 no 0.000 0 0
1 83 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 86 SER QB 72 no 60.0 20.0 0.097 0.484 0.387 6 2 yes 0.755 0 10
1 87 ASN QB 110 no 5.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 TYR QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 GLU QB 93 no 75.0 71.3 0.001 0.002 0.001 5 1 no 0.100 0 0
1 89 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.005 0 0
1 90 GLN QB 63 no 55.0 24.4 0.094 0.385 0.291 6 0 yes 1.232 5 7
1 90 GLN QG 142 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.011 0 0
1 91 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 92 GLN QB 75 no 65.0 55.8 0.463 0.829 0.366 6 3 yes 1.257 6 6
1 92 GLN QE 32 no 95.0 100.0 1.767 1.767 0.000 8 3 no 0.004 0 0
1 93 LYS QD 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 94 TYR QB 19 yes 100.0 100.0 0.662 0.662 0.000 9 0 no 0.005 0 0
1 95 SER QB 40 no 10.0 99.9 0.000 0.000 0.000 7 0 no 0.001 0 0
1 96 PHE QB 39 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.001 0 0
1 100 HIS QB 107 no 25.0 20.4 0.008 0.041 0.033 4 0 no 0.465 0 0
1 103 LEU QB 30 no 75.0 37.1 0.700 1.888 1.187 8 2 no 0.916 0 2
1 103 LEU QD 23 no 50.0 37.5 1.000 2.667 1.667 9 5 yes 1.964 10 22
1 104 VAL QG 8 yes 75.0 50.0 2.142 4.286 2.144 15 2 yes 3.180 8 16
1 105 GLN QB 138 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 107 ARG QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 GLY QA 83 no 5.0 100.0 0.008 0.008 0.000 5 0 no 0.000 0 0
1 109 GLY QA 29 yes 80.0 96.7 0.268 0.277 0.009 8 2 no 0.391 0 0
1 110 ASN QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 ASN QD 105 no 60.0 36.9 0.056 0.151 0.095 4 0 yes 1.429 1 2
1 111 SER QB 38 no 50.0 14.2 0.067 0.476 0.409 7 0 yes 1.239 5 8
1 112 ASN QB 16 no 100.0 1.7 0.023 1.357 1.334 10 6 no 0.013 0 0
1 112 ASN QD 56 no 95.0 0.0 0.000 0.976 0.976 7 5 no 0.002 0 0
1 115 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 116 CYS QB 81 yes 100.0 100.0 0.127 0.127 0.000 5 0 no 0.007 0 0
1 117 HIS QB 51 no 85.0 100.0 0.253 0.253 0.000 7 2 no 0.003 0 0
1 119 PRO QD 159 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 119 PRO QG 137 no 30.0 49.4 0.028 0.057 0.029 3 0 no 0.632 0 1
1 120 PHE QB 96 no 85.0 36.5 0.000 0.001 0.001 5 2 no 0.000 0 0
1 120 PHE QD 28 no 95.0 94.2 11.502 12.213 0.710 8 2 yes 3.226 2 3
1 120 PHE QE 61 no 95.0 95.9 31.721 33.077 1.357 6 0 yes 3.386 4 4
1 121 LEU QB 60 no 95.0 99.7 1.264 1.268 0.004 6 0 no 0.149 0 0
1 121 LEU QD 3 no 90.0 83.2 1.312 1.577 0.265 20 4 yes 1.522 2 5
1 122 TYR QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 ASN QB 77 no 15.0 100.0 0.005 0.005 0.000 6 4 no 0.000 0 0
1 123 ASN QD 76 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 124 ASN QB 33 no 70.0 67.1 0.046 0.069 0.023 8 4 no 0.708 0 2
1 125 HIS QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 126 ASN QB 103 no 75.0 100.0 0.218 0.218 0.000 4 0 no 0.009 0 0
1 127 TYR QB 27 no 100.0 100.0 0.006 0.006 0.000 8 1 no 0.333 0 0
1 129 ASP QB 126 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 130 CYS QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 132 SER QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 GLU QB 18 no 95.0 91.9 1.222 1.330 0.108 9 0 yes 1.108 1 2
1 134 GLY QA 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 135 ARG QB 25 no 45.0 54.8 0.111 0.203 0.092 8 0 no 0.980 0 2
1 135 ARG QD 136 no 45.0 12.7 0.014 0.107 0.093 3 0 no 0.885 0 2
1 135 ARG QG 59 no 60.0 60.5 0.107 0.177 0.070 6 0 yes 1.359 1 3
1 135 ARG QH2 158 no 70.0 95.1 0.827 0.870 0.043 1 0 no 0.494 0 0
1 136 ARG QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 137 ASP QB 125 no 100.0 100.0 0.961 0.961 0.000 4 1 no 0.009 0 0
1 138 ASN QB 124 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 139 MET QB 80 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.015 0 0
1 139 MET QG 79 yes 100.0 100.0 0.110 0.110 0.000 5 0 no 0.005 0 0
1 140 LYS QB 135 no 55.0 17.0 0.114 0.669 0.555 3 0 yes 1.351 8 11
1 140 LYS QG 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 141 TRP QB 54 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 142 CYS QB 123 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 143 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.001 0 0
1 146 GLN QB 24 no 95.0 0.0 0.000 0.000 0.000 8 0 no 0.034 0 0
1 146 GLN QG 50 no 40.0 93.0 0.171 0.184 0.013 7 2 no 0.284 0 0
1 147 ASN QB 58 no 95.0 89.7 0.005 0.006 0.001 6 0 no 0.309 0 0
1 148 TYR QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 149 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 151 ASP QB 78 yes 90.0 83.6 0.229 0.275 0.045 5 0 no 0.916 0 1
1 152 GLN QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 152 GLN QE 134 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 153 LYS QD 57 no 60.0 57.6 0.185 0.320 0.136 6 0 no 0.979 0 4
1 154 PHE QB 133 yes 100.0 100.0 0.307 0.307 0.000 3 0 no 0.009 0 0
1 155 GLY QA 36 no 45.0 1.7 0.010 0.603 0.592 7 0 yes 1.265 8 10
1 156 PHE QB 132 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 157 CYS QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 158 PRO QB 157 no 25.0 18.4 0.008 0.042 0.035 2 1 no 0.559 0 2
1 158 PRO QD 128 no 65.0 12.0 0.252 2.102 1.850 4 2 no 0.786 0 6
1 158 PRO QG 163 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 159 MET QB 127 no 75.0 42.2 0.015 0.035 0.020 4 2 no 0.559 0 2
1 159 MET QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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