NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
434859 |
2jxp   |
15568 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jxp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 171
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 2.3
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 4.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 36.942
_Stereo_assign_list.Total_e_high_states 419.115
_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 PHE QD 109 no 60.0 91.4 0.117 0.129 0.011 3 0 no 0.270 0 0
1 4 LYS QB 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LEU QB 104 no 5.0 56.3 0.000 0.000 0.000 4 1 no 0.027 0 0
1 5 LEU QD 55 no 10.0 79.2 0.000 0.001 0.000 9 1 no 0.043 0 0
1 6 ARG QG 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLY QA 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 GLN QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 8 GLN QG 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 VAL QG 25 no 100.0 100.0 5.572 5.573 0.001 15 2 no 0.098 0 0
1 11 GLU QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LEU QB 33 no 100.0 100.0 1.645 1.646 0.000 14 7 no 0.068 0 0
1 12 LEU QD 1 no 100.0 90.3 13.052 14.454 1.402 35 12 yes 1.171 2 6
1 13 PRO QD 72 no 100.0 100.0 0.218 0.218 0.000 8 4 no 0.020 0 0
1 13 PRO QG 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 PHE QB 32 no 100.0 100.0 0.293 0.293 0.000 14 5 no 0.021 0 0
1 14 PHE QD 19 yes 75.0 56.3 7.170 12.731 5.561 21 8 yes 2.773 17 26
1 14 PHE QE 48 yes 75.0 52.7 7.144 13.556 6.412 11 6 yes 2.783 18 25
1 15 GLU QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 VAL QG 5 no 100.0 57.0 17.190 30.145 12.955 31 9 yes 3.341 19 20
1 18 TYR QB 38 no 5.0 93.5 0.008 0.008 0.001 13 5 no 0.076 0 0
1 18 TYR QD 26 no 100.0 100.0 21.667 21.667 0.000 15 4 no 0.015 0 0
1 18 TYR QE 35 no 100.0 100.0 23.113 23.113 0.000 13 3 no 0.078 0 0
1 19 ILE QG 40 no 100.0 100.0 1.173 1.173 0.000 12 0 no 0.000 0 0
1 22 PRO QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 PRO QD 68 no 35.0 100.0 0.006 0.006 0.000 8 2 no 0.000 0 0
1 22 PRO QG 84 no 100.0 100.0 1.751 1.752 0.001 5 0 no 0.050 0 0
1 24 GLY QA 103 no 55.0 99.5 0.263 0.265 0.001 4 1 no 0.066 0 0
1 25 LEU QB 170 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 25 LEU QD 10 no 100.0 100.0 6.208 6.210 0.002 26 5 no 0.066 0 0
1 28 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.059 0 0
1 30 ASP QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LEU QB 169 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 31 LEU QD 21 no 100.0 100.0 2.764 2.764 0.001 18 4 no 0.064 0 0
1 32 GLU QB 51 no 95.0 100.0 0.581 0.582 0.000 10 2 no 0.040 0 0
1 32 GLU QG 67 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.093 0 0
1 33 ARG QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ARG QD 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ARG QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 VAL QG 7 no 100.0 100.0 7.027 7.027 0.000 29 6 no 0.060 0 0
1 36 SER QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 HIS QB 82 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.008 0 0
1 40 ARG QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ARG QD 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LYS QB 65 no 95.0 100.0 0.574 0.574 0.000 8 1 no 0.000 0 0
1 43 VAL QG 17 no 100.0 100.0 10.153 10.154 0.001 22 6 no 0.093 0 0
1 44 VAL QG 3 no 100.0 100.0 4.819 4.820 0.001 33 8 no 0.055 0 0
1 45 ASN QB 168 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.007 0 0
1 46 LYS QB 86 no 85.0 100.0 0.255 0.255 0.000 5 1 no 0.045 0 0
1 46 LYS QD 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LYS QG 27 no 100.0 100.0 0.981 0.982 0.000 15 7 no 0.048 0 0
1 48 GLU QB 112 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 48 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.071 0 0
1 50 SER QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLU QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 ILE QG 43 no 35.0 98.8 0.045 0.046 0.001 12 3 no 0.076 0 0
1 55 GLN QB 75 no 100.0 100.0 0.297 0.297 0.000 7 1 no 0.000 0 0
1 55 GLN QE 107 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 55 GLN QG 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 57 VAL QG 16 no 100.0 100.0 8.438 8.439 0.000 22 4 no 0.027 0 0
1 58 HIS QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 ARG QB 167 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.023 0 0
1 62 GLU QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 GLU QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 63 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.015 0 0
1 63 LYS QE 74 no 0.0 0.0 0.000 0.000 0.000 8 8 no 0.042 0 0
1 64 ARG QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ARG QD 166 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.058 0 0
1 64 ARG QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 ILE QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 LEU QB 37 no 90.0 100.0 0.179 0.179 0.000 13 5 no 0.000 0 0
1 66 LEU QD 22 no 100.0 100.0 1.050 1.050 0.000 18 5 no 0.044 0 0
1 67 SER QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LEU QB 59 no 20.0 100.0 0.093 0.093 0.000 9 4 no 0.000 0 0
1 68 LEU QD 14 no 100.0 100.0 7.882 7.882 0.000 24 8 no 0.034 0 0
1 72 GLY QA 165 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.028 0 0
1 73 ARG QD 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 VAL QG 12 no 100.0 98.0 6.566 6.698 0.132 25 8 yes 1.271 2 2
1 75 ARG QB 45 no 95.0 100.0 0.823 0.823 0.000 11 1 no 0.014 0 0
1 75 ARG QD 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 75 ARG QG 39 no 60.0 99.4 0.160 0.161 0.001 12 0 no 0.121 0 0
1 76 GLU QB 164 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 77 PHE QB 83 no 65.0 99.6 0.134 0.135 0.000 6 4 no 0.084 0 0
1 77 PHE QD 18 no 100.0 100.0 32.864 32.865 0.001 22 8 no 0.057 0 0
1 77 PHE QE 88 no 100.0 100.0 6.952 6.952 0.000 5 3 no 0.000 0 0
1 78 GLU QB 163 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 78 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 79 LEU QB 111 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 79 LEU QD 4 no 100.0 100.0 9.552 9.553 0.001 33 13 no 0.066 0 0
1 80 VAL QG 15 no 100.0 100.0 10.529 10.529 0.001 23 3 no 0.058 0 0
1 81 TYR QB 162 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.012 0 0
1 81 TYR QD 24 yes 100.0 100.0 24.708 24.708 0.000 16 5 no 0.023 0 0
1 81 TYR QE 28 yes 100.0 100.0 30.331 30.331 0.000 14 3 no 0.025 0 0
1 82 ARG QB 64 no 95.0 100.0 0.110 0.110 0.000 8 1 no 0.000 0 0
1 83 VAL QG 6 no 100.0 97.9 6.823 6.970 0.147 29 6 no 0.025 0 0
1 86 ARG QB 76 no 100.0 97.2 0.232 0.239 0.007 7 2 no 0.337 0 0
1 86 ARG QG 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LEU QB 30 no 80.0 100.0 0.497 0.497 0.000 14 4 no 0.032 0 0
1 87 LEU QD 9 no 95.0 88.8 7.175 8.077 0.902 29 11 yes 1.875 1 2
1 88 LEU QB 42 no 90.0 100.0 0.270 0.270 0.000 12 3 no 0.000 0 0
1 88 LEU QD 8 no 100.0 100.0 7.073 7.074 0.001 29 8 no 0.091 0 0
1 89 ASP QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 ASN QB 53 no 95.0 99.9 1.314 1.315 0.001 10 4 no 0.091 0 0
1 94 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 95 LEU QB 87 no 80.0 99.9 0.995 0.996 0.001 5 2 no 0.077 0 0
1 95 LEU QD 47 no 100.0 100.0 1.638 1.639 0.000 11 2 no 0.027 0 0
1 97 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 98 LEU QB 36 no 100.0 100.0 2.429 2.430 0.001 13 5 no 0.027 0 0
1 98 LEU QD 31 no 100.0 100.0 2.447 2.447 0.000 14 5 no 0.019 0 0
1 99 GLN QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 GLU QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 ARG QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 ARG QD 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 ARG QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 LEU QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 LEU QD 2 no 100.0 81.9 28.679 35.005 6.326 34 13 no 0.052 0 0
1 105 ARG QB 70 no 100.0 100.0 1.034 1.035 0.000 8 3 no 0.060 0 0
1 106 ILE QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 LEU QB 161 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 107 LEU QD 13 no 100.0 100.0 4.242 4.243 0.001 25 13 no 0.084 0 0
1 108 PRO QB 126 no 45.0 100.0 0.023 0.023 0.000 2 0 no 0.000 0 0
1 108 PRO QD 160 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.017 0 0
1 108 PRO QG 81 no 100.0 100.0 1.028 1.029 0.000 6 2 no 0.015 0 0
1 109 PHE QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 PHE QD 66 no 75.0 56.1 0.982 1.750 0.768 8 2 yes 2.169 4 6
1 110 LEU QB 159 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.019 0 0
1 111 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 113 GLN QB 41 no 85.0 99.9 0.357 0.357 0.000 12 3 no 0.050 0 0
1 113 GLN QE 85 no 60.0 100.0 0.293 0.293 0.000 5 1 no 0.037 0 0
1 113 GLN QG 61 no 95.0 100.0 1.760 1.761 0.000 8 0 no 0.072 0 0
1 114 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 LEU QB 63 no 95.0 100.0 0.391 0.391 0.000 8 1 no 0.000 0 0
1 115 LEU QD 62 no 15.0 98.5 0.067 0.068 0.001 8 1 no 0.062 0 0
1 117 LYS QB 50 no 40.0 100.0 0.012 0.012 0.000 10 2 no 0.000 0 0
1 117 LYS QD 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 LYS QE 105 no 20.0 91.4 0.005 0.006 0.000 4 2 no 0.097 0 0
1 120 GLU QB 79 no 95.0 100.0 1.068 1.068 0.000 6 1 no 0.020 0 0
1 121 GLU QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 MET QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 LEU QB 158 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 124 LEU QD 58 no 90.0 100.0 2.928 2.928 0.000 9 3 no 0.057 0 0
1 125 TYR QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 TYR QD 108 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 126 LYS QB 110 no 100.0 100.0 0.176 0.176 0.000 3 1 no 0.000 0 0
1 126 LYS QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 ASP QB 57 no 100.0 99.9 0.136 0.136 0.000 9 3 no 0.057 0 0
1 130 LYS QB 49 no 100.0 100.0 0.586 0.586 0.000 10 2 no 0.000 0 0
1 131 ASP QB 60 no 100.0 100.0 0.774 0.774 0.000 9 5 no 0.052 0 0
1 133 VAL QG 20 no 100.0 100.0 8.267 8.268 0.000 20 2 no 0.051 0 0
1 134 GLN QB 56 no 100.0 100.0 1.988 1.988 0.000 9 2 no 0.037 0 0
1 134 GLN QE 106 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.052 0 0
1 134 GLN QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 GLN QB 46 no 65.0 99.8 0.050 0.050 0.000 11 2 no 0.043 0 0
1 135 GLN QE 54 no 90.0 100.0 0.477 0.477 0.000 10 5 no 0.048 0 0
1 135 GLN QG 34 no 15.0 99.8 0.094 0.095 0.000 13 3 no 0.045 0 0
1 136 ILE QG 44 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0
1 137 LEU QB 69 no 15.0 99.2 0.003 0.003 0.000 8 3 no 0.024 0 0
1 137 LEU QD 23 no 100.0 100.0 2.101 2.101 0.000 16 2 no 0.022 0 0
1 138 ARG QB 171 no 45.0 100.0 0.014 0.014 0.000 1 0 no 0.000 0 0
1 139 GLN QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 139 GLN QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 140 VAL QG 11 no 100.0 99.6 15.867 15.939 0.071 26 8 no 0.273 0 0
1 141 SER QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 143 PHE QB 80 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 143 PHE QD 29 no 65.0 60.6 3.418 5.638 2.220 14 4 yes 2.208 13 20
1 145 SER QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 147 GLY QA 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 148 LEU QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 148 LEU QD 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 149 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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