NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
472675 |
1ajy   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ajy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 174
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.1
_Stereo_assign_list.Deassign_count 18
_Stereo_assign_list.Deassign_percentage 10.3
_Stereo_assign_list.Model_count 13
_Stereo_assign_list.Total_e_low_states 155.686
_Stereo_assign_list.Total_e_high_states 174.621
_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 2 SER QB 172 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 CYS QB 14 no 92.3 99.0 0.368 0.372 0.004 15 0 no 0.066 0 0
1 6 LEU QB 62 no 92.3 27.1 0.002 0.009 0.006 10 4 no 0.130 0 0
1 6 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 7 SER QB 124 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.180 0 0
1 8 CYS QB 20 no 100.0 100.0 2.448 2.449 0.001 14 2 no 0.046 0 0
1 9 ARG QG 84 no 69.2 39.0 0.001 0.001 0.001 8 0 no 0.070 0 0
1 10 LYS QB 171 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LYS QE 156 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 ARG QB 16 no 100.0 95.8 0.395 0.412 0.017 15 6 no 0.171 0 0
1 11 ARG QD 40 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.031 0 0
1 12 HIS QB 83 no 100.0 0.0 0.000 0.015 0.015 8 0 no 0.155 0 0
1 13 ILE QG 47 no 15.4 98.3 0.336 0.341 0.006 11 4 no 0.103 0 0
1 14 LYS QG 123 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 CYS QB 26 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 16 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 16 PRO QG 122 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 GLY QA 155 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.076 0 0
1 18 GLY QA 154 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 ASN QB 39 no 76.9 96.8 0.002 0.002 0.000 12 4 no 0.070 0 0
1 19 ASN QD 61 no 100.0 99.9 0.656 0.657 0.001 10 4 no 0.035 0 0
1 20 PRO QB 44 no 100.0 95.0 0.153 0.161 0.008 11 2 no 0.146 0 0
1 20 PRO QD 90 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 20 PRO QG 64 no 100.0 0.0 0.000 0.009 0.009 10 6 no 0.154 0 0
1 21 CYS QB 3 no 100.0 96.4 0.185 0.192 0.007 20 0 no 0.120 0 0
1 22 GLN QB 82 no 100.0 99.3 0.037 0.038 0.000 8 0 no 0.041 0 0
1 22 GLN QE 162 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.002 0 0
1 23 LYS QB 66 no 100.0 99.9 0.182 0.182 0.000 9 2 no 0.022 0 0
1 23 LYS QG 170 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 CYS QB 10 no 100.0 73.6 0.321 0.435 0.115 16 2 no 0.246 0 0
1 25 VAL QG 5 no 100.0 98.3 0.956 0.973 0.017 19 8 no 0.154 0 0
1 27 SER QB 121 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.067 0 0
1 28 ASN QB 60 no 100.0 1.0 0.001 0.108 0.107 10 4 no 0.339 0 0
1 28 ASN QD 132 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.144 0 0
1 30 ILE QG 92 no 92.3 97.5 0.044 0.045 0.001 7 0 no 0.078 0 0
1 31 CYS QB 8 no 100.0 97.1 2.139 2.203 0.064 17 2 no 0.214 0 0
1 32 GLU QB 120 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.137 0 0
1 33 TYR QB 54 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 34 LEU QD 119 no 0.0 0.0 0.000 0.042 0.042 6 0 no 0.489 0 0
1 35 GLU QB 153 no 100.0 0.0 0.000 0.031 0.031 4 0 no 0.567 0 1
1 36 PRO QB 94 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 36 PRO QD 38 no 100.0 13.1 0.005 0.040 0.035 12 4 no 0.189 0 0
1 39 LYS QG 174 no 61.5 0.4 0.033 8.452 8.420 1 0 yes 5.716 5 5
1 40 ILE QG 152 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 VAL QG 81 no 100.0 0.0 0.000 0.022 0.022 8 0 no 0.172 0 0
1 43 SER QB 118 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 LYS QB 117 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.132 0 0
1 46 TYR QB 53 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 47 LEU QB 116 no 100.0 0.0 0.000 0.391 0.391 6 0 yes 1.116 2 5
1 47 LEU QD 115 no 92.3 19.1 0.871 4.561 3.690 6 0 yes 4.151 10 13
1 48 GLN QB 114 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.066 0 0
1 48 GLN QE 161 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 48 GLN QG 89 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 49 GLN QE 160 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 49 GLN QG 131 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 50 LEU QB 88 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 50 LEU QD 2 yes 92.3 0.6 0.103 17.834 17.730 28 12 yes 2.911 60 85
1 51 GLN QB 52 no 100.0 0.0 0.000 0.027 0.027 10 0 no 0.445 0 0
1 51 GLN QE 42 no 92.3 0.0 0.000 3.334 3.334 12 8 no 0.670 0 4
1 51 GLN QG 24 no 15.4 0.0 0.000 23.361 23.361 14 8 yes 3.801 35 64
1 53 ASP QB 37 no 92.3 0.0 0.000 7.459 7.459 12 4 yes 1.311 16 22
1 54 LEU QD 12 no 7.7 0.0 0.000 7.457 7.457 16 4 yes 2.240 28 41
1 55 ASN QB 22 no 100.0 0.0 0.000 0.033 0.033 14 4 no 0.170 0 0
1 55 ASN QD 130 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 56 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.017 0 0
1 57 LYS QB 79 no 100.0 0.0 0.000 0.472 0.472 8 0 yes 0.941 0 13
1 57 LYS QD 78 no 92.3 0.0 0.000 2.848 2.848 8 0 yes 1.925 11 33
1 59 GLU QG 77 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.030 0 0
1 60 GLU QB 113 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.206 0 0
1 60 GLU QG 169 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ASN QB 36 no 100.0 0.0 0.000 0.010 0.010 12 4 no 0.207 0 0
1 61 ASN QD 129 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 62 ASN QB 35 no 100.0 0.0 0.000 0.020 0.020 12 4 no 0.172 0 0
1 62 ASN QD 59 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.026 0 0
1 63 ARG QB 151 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ARG QD 150 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 LEU QB 149 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 LEU QD 18 no 100.0 0.0 0.000 0.128 0.128 14 0 no 0.616 0 2
1 65 LYS QD 148 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 67 LEU QB 147 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 68 LEU QB 168 no 100.0 0.0 0.000 0.028 0.028 2 0 no 0.405 0 0
1 69 LEU QB 112 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.148 0 0
1 69 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 70 GLU QB 111 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.044 0 0
1 70 GLU QG 146 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 ARG QB 110 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 ARG QD 145 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 2 SER QB 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 5 CYS QB 13 no 100.0 98.8 0.232 0.235 0.003 15 0 no 0.045 0 0
2 6 LEU QB 58 no 23.1 7.0 0.001 0.008 0.007 10 4 no 0.119 0 0
2 6 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
2 7 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
2 8 CYS QB 19 no 100.0 100.0 2.543 2.544 0.001 14 2 no 0.049 0 0
2 9 ARG QG 75 no 38.5 80.6 0.003 0.004 0.001 8 0 no 0.068 0 0
2 10 LYS QB 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 10 LYS QE 144 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 11 ARG QB 15 no 100.0 96.7 0.605 0.625 0.020 15 6 no 0.206 0 0
2 11 ARG QD 34 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.015 0 0
2 12 HIS QB 74 no 100.0 0.0 0.000 0.016 0.016 8 0 no 0.147 0 0
2 13 ILE QG 45 no 100.0 27.8 0.001 0.003 0.002 11 4 no 0.072 0 0
2 14 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 15 CYS QB 25 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
2 16 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
2 16 PRO QG 107 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 17 GLY QA 143 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.076 0 0
2 18 GLY QA 142 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 19 ASN QB 33 no 92.3 63.1 0.001 0.002 0.001 12 4 no 0.073 0 0
2 19 ASN QD 57 no 100.0 99.9 0.713 0.714 0.001 10 4 no 0.048 0 0
2 20 PRO QB 43 no 100.0 94.5 0.155 0.164 0.009 11 2 no 0.122 0 0
2 20 PRO QD 87 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 20 PRO QG 63 no 100.0 0.0 0.000 0.013 0.013 10 6 no 0.221 0 0
2 21 CYS QB 6 no 100.0 0.0 0.000 0.005 0.005 18 0 no 0.090 0 0
2 22 GLN QB 73 no 100.0 99.2 0.028 0.028 0.000 8 0 no 0.035 0 0
2 22 GLN QE 159 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.003 0 0
2 23 LYS QB 65 no 100.0 99.9 0.192 0.193 0.000 9 2 no 0.024 0 0
2 23 LYS QG 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 24 CYS QB 9 no 100.0 73.1 0.322 0.441 0.118 16 2 no 0.268 0 0
2 25 VAL QG 4 no 100.0 97.7 0.931 0.953 0.022 19 8 no 0.221 0 0
2 27 SER QB 106 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.080 0 0
2 28 ASN QB 56 no 100.0 1.0 0.001 0.102 0.101 10 4 no 0.330 0 0
2 28 ASN QD 128 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.135 0 0
2 30 ILE QG 91 no 84.6 98.8 0.097 0.098 0.001 7 0 no 0.102 0 0
2 31 CYS QB 7 no 100.0 97.0 2.251 2.321 0.070 17 2 no 0.213 0 0
2 32 GLU QB 105 no 100.0 0.0 0.000 0.034 0.034 6 0 no 0.466 0 0
2 33 TYR QB 51 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.005 0 0
2 34 LEU QD 104 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.255 0 0
2 35 GLU QB 141 no 100.0 0.0 0.000 0.034 0.034 4 0 no 0.429 0 0
2 36 PRO QB 93 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
2 36 PRO QD 32 no 100.0 12.9 0.005 0.040 0.035 12 4 no 0.195 0 0
2 39 LYS QG 173 no 46.2 5.0 0.644 12.783 12.139 1 0 yes 6.765 7 8
2 40 ILE QG 140 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 41 VAL QG 72 no 100.0 0.0 0.000 0.023 0.023 8 0 no 0.168 0 0
2 43 SER QB 103 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 45 LYS QB 102 no 0.0 0.0 0.000 0.011 0.011 6 0 no 0.132 0 0
2 46 TYR QB 50 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 47 LEU QB 101 no 100.0 0.0 0.000 0.391 0.391 6 0 yes 1.117 2 5
2 47 LEU QD 100 no 92.3 19.1 0.869 4.557 3.688 6 0 yes 4.152 10 13
2 48 GLN QB 99 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.066 0 0
2 48 GLN QE 158 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 48 GLN QG 86 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 49 GLN QE 157 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 49 GLN QG 127 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 50 LEU QB 85 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 50 LEU QD 1 yes 92.3 0.6 0.103 17.841 17.738 28 12 yes 2.913 60 85
2 51 GLN QB 49 no 100.0 0.0 0.000 0.027 0.027 10 0 no 0.444 0 0
2 51 GLN QE 41 no 0.0 0.0 0.000 3.339 3.339 12 8 no 0.671 0 4
2 51 GLN QG 23 no 69.2 0.0 0.000 23.368 23.368 14 8 yes 3.803 33 64
2 53 ASP QB 31 no 84.6 0.0 0.000 7.466 7.466 12 4 yes 1.317 16 22
2 54 LEU QD 11 no 15.4 0.0 0.000 7.464 7.464 16 4 yes 2.237 28 42
2 55 ASN QB 21 no 100.0 0.0 0.000 0.033 0.033 14 4 no 0.170 0 0
2 55 ASN QD 126 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 56 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.019 0 0
2 57 LYS QB 70 no 100.0 0.0 0.000 0.473 0.473 8 0 yes 0.938 0 13
2 57 LYS QD 69 no 7.7 0.0 0.000 2.850 2.850 8 0 yes 1.923 11 33
2 59 GLU QG 68 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.031 0 0
2 60 GLU QB 98 no 0.0 0.0 0.000 0.013 0.013 6 0 no 0.209 0 0
2 60 GLU QG 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 61 ASN QB 30 no 100.0 0.0 0.000 0.011 0.011 12 4 no 0.214 0 0
2 61 ASN QD 125 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 62 ASN QB 29 no 100.0 0.0 0.000 0.019 0.019 12 4 no 0.173 0 0
2 62 ASN QD 55 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.030 0 0
2 63 ARG QB 139 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 63 ARG QD 138 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 64 LEU QB 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 64 LEU QD 17 no 100.0 0.0 0.000 0.127 0.127 14 0 no 0.611 0 2
2 65 LYS QD 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
2 67 LEU QB 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
2 68 LEU QB 163 no 0.0 0.0 0.000 0.028 0.028 2 0 no 0.402 0 0
2 69 LEU QB 97 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.149 0 0
2 69 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 70 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.043 0 0
2 70 GLU QG 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 71 ARG QB 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 71 ARG QD 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, May 5, 2024 1:14:36 PM GMT (wattos1)