NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
531026 |
2lcu   |
17633 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lcu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 122
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 5.7
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 3.3
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 22.424
_Stereo_assign_list.Total_e_high_states 169.531
_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 111 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.074 0 0
1 5 GLU QB 110 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.073 0 0
1 7 CYS QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 ASP QB 83 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.150 0 0
1 14 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 VAL QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 VAL QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 19 GLY QA 79 no 93.3 99.9 0.710 0.710 0.001 4 0 no 0.049 0 0
1 22 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 VAL QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 24 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.062 0 0
1 26 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LEU QB 108 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 27 LEU QD 87 no 20.0 100.0 0.043 0.043 0.000 4 2 no 0.000 0 0
1 28 LYS QB 115 no 73.3 100.0 0.085 0.085 0.000 2 2 no 0.011 0 0
1 29 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
1 30 GLN QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLN QE 32 no 6.7 2.2 0.000 0.000 0.000 6 0 no 0.044 0 0
1 34 LEU QD 74 no 6.7 50.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 37 ARG QH2 121 no 66.7 77.6 0.854 1.102 0.247 1 0 yes 1.393 1 3
1 38 TYR QB 31 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.113 0 0
1 38 TYR QD 12 yes 100.0 99.9 13.423 13.434 0.011 9 3 no 0.132 0 0
1 38 TYR QE 18 yes 100.0 100.0 35.193 35.197 0.004 8 3 no 0.092 0 0
1 39 SER QB 73 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.123 0 0
1 42 LEU QD 1 no 20.0 94.7 0.009 0.009 0.000 18 0 no 0.047 0 0
1 48 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 49 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 TRP QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ASN QB 70 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.071 0 0
1 53 ASP QB 17 no 6.7 75.6 0.003 0.003 0.001 8 0 no 0.086 0 0
1 54 GLU QB 69 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.129 0 0
1 56 VAL QG 39 no 20.0 78.2 0.000 0.001 0.000 5 0 no 0.023 0 0
1 59 LEU QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LEU QD 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 60 LEU QD 10 no 93.3 100.0 3.136 3.137 0.001 10 3 no 0.052 0 0
1 61 ASN QB 103 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.105 0 0
1 66 GLY QA 68 no 33.3 100.0 0.016 0.016 0.000 4 0 no 0.000 0 0
1 70 ARG QH1 120 no 66.7 95.7 0.892 0.932 0.040 1 0 no 0.715 0 1
1 71 LEU QD 119 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.018 0 0
1 72 LEU QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 LEU QD 67 no 20.0 99.5 0.076 0.076 0.000 4 0 no 0.050 0 0
1 76 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 77 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 HIS QB 86 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 82 LYS QB 65 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 83 SER QB 64 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.117 0 0
1 85 LEU QD 13 no 20.0 0.8 0.002 0.238 0.236 9 8 no 0.002 0 0
1 86 CYS QB 63 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.054 0 0
1 88 GLY QA 62 no 86.7 97.3 0.025 0.025 0.001 4 0 no 0.078 0 0
1 89 VAL QG 16 no 100.0 100.0 1.391 1.391 0.000 8 0 no 0.028 0 0
1 90 ASN QB 15 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.072 0 0
1 91 GLU QB 118 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 93 PRO QB 30 no 100.0 99.6 0.472 0.474 0.002 6 0 no 0.068 0 0
1 93 PRO QD 8 yes 100.0 2.7 0.277 10.168 9.891 10 2 no 0.019 0 0
1 95 HIS QB 38 no 20.0 100.0 0.059 0.059 0.000 5 0 no 0.000 0 0
1 96 VAL QG 35 no 13.3 99.1 0.024 0.025 0.000 6 2 no 0.038 0 0
1 99 ARG QB 61 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.146 0 0
1 99 ARG QD 29 no 100.0 99.8 0.200 0.201 0.000 6 0 no 0.072 0 0
1 99 ARG QG 117 no 100.0 100.0 0.028 0.028 0.000 1 0 no 0.000 0 0
1 100 VAL QG 20 no 73.3 100.0 0.147 0.147 0.000 7 0 no 0.000 0 0
1 101 SER QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 104 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 LEU QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 TYR QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 TYR QD 116 no 93.3 78.6 1.637 2.083 0.446 1 0 yes 2.586 1 1
1 110 TYR QE 23 no 93.3 94.4 13.782 14.606 0.824 7 4 yes 2.098 3 4
1 111 VAL QG 37 no 100.0 100.0 1.079 1.079 0.000 5 0 no 0.000 0 0
1 112 LEU QD 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 HIS QB 85 no 6.7 97.2 0.000 0.000 0.000 4 2 no 0.011 0 0
1 118 GLU QB 88 no 86.7 9.0 0.000 0.004 0.004 3 1 no 0.100 0 0
1 118 GLU QG 122 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 120 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 LEU QD 9 no 60.0 95.5 0.227 0.237 0.011 10 3 no 0.080 0 0
1 124 ASN QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 125 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 125 LYS QE 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 132 VAL QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 133 LYS QB 55 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.104 0 0
1 133 LYS QG 94 no 100.0 99.9 0.699 0.699 0.000 2 0 no 0.043 0 0
1 135 SER QB 27 no 40.0 99.1 0.016 0.016 0.000 6 0 no 0.031 0 0
1 137 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 138 GLY QA 54 no 100.0 99.4 0.415 0.418 0.003 4 0 no 0.104 0 0
1 141 VAL QG 7 no 40.0 100.0 0.700 0.700 0.000 10 2 no 0.035 0 0
1 143 GLN QB 53 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.098 0 0
1 143 GLN QG 114 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.025 0 0
1 147 ASP QB 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.028 0 0
1 148 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 151 ASN QD 41 no 100.0 100.0 1.659 1.660 0.000 5 2 no 0.045 0 0
1 153 TRP QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 154 PHE QD 11 yes 100.0 100.0 5.368 5.369 0.001 10 6 no 0.080 0 0
1 154 PHE QE 36 yes 100.0 100.0 5.337 5.337 0.000 6 4 no 0.000 0 0
1 155 VAL QG 19 no 86.7 100.0 1.010 1.010 0.000 7 0 no 0.000 0 0
1 157 HIS QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 158 GLY QA 4 no 100.0 99.4 0.818 0.823 0.005 12 2 no 0.150 0 0
1 159 PHE QD 2 yes 100.0 84.8 26.913 31.723 4.809 14 5 no 0.063 0 0
1 159 PHE QE 5 yes 100.0 82.6 24.212 29.312 5.100 12 6 no 0.120 0 0
1 161 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.026 0 0
1 163 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 164 LEU QD 6 no 60.0 65.9 0.007 0.010 0.003 12 8 no 0.100 0 0
1 165 ASN QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.086 0 0
1 165 ASN QD 3 no 80.0 98.9 0.804 0.813 0.009 12 0 no 0.113 0 0
1 167 VAL QG 49 no 6.7 97.6 0.001 0.001 0.000 4 0 no 0.018 0 0
1 169 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 175 VAL QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 176 VAL QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 178 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 179 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 180 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 184 ASP QB 91 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.075 0 0
1 185 MET QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 187 TYR QE 40 no 86.7 88.9 3.258 3.667 0.409 5 2 yes 2.166 1 3
1 189 ASN QD 34 no 20.0 99.4 0.026 0.027 0.000 6 2 no 0.031 0 0
1 195 ASN QB 33 no 100.0 99.8 1.705 1.708 0.003 6 1 no 0.035 0 0
1 195 ASN QD 112 no 33.3 99.9 0.118 0.119 0.000 2 1 no 0.040 0 0
1 196 VAL QG 21 no 20.0 100.0 0.248 0.248 0.000 7 1 no 0.004 0 0
1 199 TRP QB 113 no 100.0 0.0 0.000 0.309 0.309 2 2 no 0.000 0 0
1 201 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 205 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 206 ARG QB 42 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.055 0 0
1 207 LEU QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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