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 |
|
|
442664 |
2kd1   |
16102 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kd1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 166
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.087
_Stereo_assign_list.Total_e_high_states 167.462
_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 PRO QB 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 SER QB 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LYS QB 87 no 70.0 100.0 0.062 0.062 0.000 7 2 no 0.000 0 0
1 5 LYS QE 135 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.031 0 0
1 5 LYS QG 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 LEU QB 109 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 6 LEU QD 13 no 100.0 99.9 2.240 2.242 0.002 27 13 no 0.106 0 0
1 7 SER QB 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 TYR QB 78 no 100.0 100.0 2.284 2.284 0.000 8 5 no 0.011 0 0
1 9 GLY QA 108 no 15.0 100.0 0.002 0.002 0.000 6 4 no 0.000 0 0
1 10 GLU QB 61 no 15.0 100.0 0.001 0.001 0.000 9 2 no 0.000 0 0
1 10 GLU QG 86 no 30.0 100.0 0.003 0.003 0.000 7 2 no 0.000 0 0
1 11 TYR QB 105 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.090 0 0
1 12 LEU QB 36 no 20.0 87.6 0.002 0.003 0.000 12 5 no 0.050 0 0
1 12 LEU QD 3 no 100.0 100.0 9.454 9.455 0.000 38 15 no 0.036 0 0
1 13 GLU QB 74 no 100.0 100.0 0.417 0.417 0.000 8 2 no 0.000 0 0
1 13 GLU QG 70 no 100.0 99.4 0.576 0.580 0.003 8 0 no 0.118 0 0
1 14 SER QB 134 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 15 TRP QB 53 no 10.0 100.0 0.098 0.098 0.000 10 2 no 0.000 0 0
1 16 PHE QB 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 ASN QB 96 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.145 0 0
1 17 ASN QD 69 no 60.0 97.4 0.501 0.514 0.013 8 0 no 0.298 0 0
1 19 LYS QB 18 no 100.0 99.8 0.140 0.140 0.000 16 2 no 0.050 0 0
1 19 LYS QD 133 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 19 LYS QE 104 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 19 LYS QG 73 no 65.0 100.0 0.081 0.081 0.000 8 2 no 0.000 0 0
1 20 ARG QB 85 no 90.0 100.0 0.096 0.096 0.000 7 2 no 0.000 0 0
1 20 ARG QD 34 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.034 0 0
1 20 ARG QG 95 no 100.0 100.0 0.786 0.786 0.000 6 0 no 0.054 0 0
1 22 SER QB 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 VAL QG 12 no 100.0 100.0 8.552 8.552 0.000 28 4 no 0.012 0 0
1 24 GLY QA 132 no 25.0 100.0 0.003 0.003 0.000 4 1 no 0.000 0 0
1 25 ILE QG 60 no 100.0 100.0 0.387 0.387 0.000 9 1 no 0.000 0 0
1 26 GLN QB 131 no 100.0 99.9 0.894 0.895 0.001 4 1 no 0.078 0 0
1 26 GLN QG 52 no 100.0 100.0 1.685 1.685 0.000 10 2 no 0.000 0 0
1 29 LYS QB 39 no 100.0 100.0 0.619 0.619 0.000 11 1 no 0.000 0 0
1 29 LYS QG 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 VAL QG 14 no 100.0 100.0 15.018 15.020 0.002 26 3 no 0.122 0 0
1 31 LEU QB 17 no 100.0 100.0 1.172 1.172 0.000 20 7 no 0.021 0 0
1 31 LEU QD 15 no 100.0 100.0 6.584 6.587 0.002 26 8 no 0.094 0 0
1 32 LYS QB 30 no 50.0 100.0 0.035 0.035 0.000 13 4 no 0.000 0 0
1 32 LYS QD 103 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 32 LYS QE 79 no 100.0 0.0 0.000 0.001 0.001 8 8 no 0.101 0 0
1 32 LYS QG 21 no 100.0 99.9 1.231 1.232 0.001 15 4 no 0.068 0 0
1 34 TYR QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 35 LEU QB 29 no 100.0 100.0 0.583 0.583 0.000 13 3 no 0.043 0 0
1 35 LEU QD 10 no 100.0 100.0 8.118 8.120 0.002 29 8 no 0.087 0 0
1 36 ASN QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 ASN QD 110 no 100.0 0.0 0.000 0.001 0.001 6 6 no 0.101 0 0
1 37 SER QB 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 ARG QB 68 no 100.0 100.0 0.093 0.093 0.000 8 0 no 0.006 0 0
1 38 ARG QD 102 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 38 ARG QG 50 no 100.0 100.0 2.389 2.389 0.000 10 1 no 0.086 0 0
1 39 ILE QG 84 no 100.0 100.0 0.299 0.299 0.000 7 1 no 0.035 0 0
1 40 ILE QG 166 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 41 PRO QB 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 PRO QD 67 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 41 PRO QG 126 no 75.0 99.7 0.434 0.435 0.001 4 0 no 0.167 0 0
1 42 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.053 0 0
1 43 LEU QB 107 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 43 LEU QD 2 no 100.0 100.0 9.133 9.135 0.002 41 11 no 0.106 0 0
1 44 GLY QA 43 no 95.0 99.9 0.777 0.778 0.001 11 2 no 0.068 0 0
1 45 ASN QB 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 ASN QD 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 46 ILE QG 82 no 90.0 100.0 0.097 0.097 0.000 7 0 no 0.000 0 0
1 47 LYS QB 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 LYS QD 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LEU QB 32 no 100.0 99.7 0.613 0.615 0.002 13 6 no 0.130 0 0
1 48 LEU QD 6 no 100.0 100.0 8.786 8.787 0.001 35 14 no 0.058 0 0
1 50 LYS QB 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 LYS QD 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 50 LYS QG 81 no 100.0 100.0 0.466 0.466 0.000 7 0 no 0.000 0 0
1 51 LEU QB 16 no 100.0 99.9 2.648 2.649 0.002 23 11 no 0.133 0 0
1 51 LEU QD 4 no 100.0 99.8 5.953 5.964 0.011 36 16 no 0.254 0 0
1 53 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.017 0 0
1 54 LEU QD 20 no 100.0 100.0 13.326 13.327 0.001 16 4 no 0.103 0 0
1 55 HIS QB 77 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 56 MET QG 72 no 45.0 100.0 0.005 0.005 0.000 8 2 no 0.000 0 0
1 57 GLN QB 101 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 57 GLN QE 31 no 100.0 100.0 0.635 0.635 0.000 13 6 no 0.000 0 0
1 57 GLN QG 100 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 58 ASN QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 ASN QD 99 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.078 0 0
1 59 TYR QB 71 no 20.0 100.0 0.022 0.022 0.000 8 2 no 0.000 0 0
1 60 VAL QG 5 no 100.0 100.0 5.023 5.024 0.001 35 10 no 0.061 0 0
1 61 ASN QD 45 no 60.0 100.0 0.022 0.022 0.000 11 4 no 0.000 0 0
1 62 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 63 LEU QD 9 no 100.0 100.0 3.899 3.900 0.000 30 12 no 0.038 0 0
1 64 ARG QB 58 no 85.0 100.0 0.031 0.031 0.000 9 0 no 0.000 0 0
1 65 ASP QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 GLU QB 76 no 100.0 100.0 0.032 0.032 0.000 8 4 no 0.000 0 0
1 66 GLU QG 44 no 20.0 100.0 0.001 0.001 0.000 11 4 no 0.000 0 0
1 67 GLY QA 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LEU QB 98 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 68 LEU QD 7 no 100.0 100.0 14.138 14.138 0.000 32 10 no 0.044 0 0
1 69 LYS QB 38 no 100.0 100.0 1.016 1.016 0.000 11 1 no 0.012 0 0
1 69 LYS QD 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LYS QG 80 no 85.0 100.0 0.069 0.069 0.000 7 0 no 0.000 0 0
1 70 ARG QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 ARG QD 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ARG QG 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 GLY QA 112 no 95.0 100.0 0.264 0.264 0.000 5 3 no 0.008 0 0
1 73 ILE QG 27 no 100.0 100.0 0.966 0.967 0.000 14 5 no 0.050 0 0
1 74 GLU QB 37 no 100.0 100.0 0.787 0.787 0.000 12 6 no 0.000 0 0
1 74 GLU QG 46 no 100.0 99.9 0.843 0.844 0.001 11 5 no 0.104 0 0
1 75 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 75 LYS QD 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LYS QG 35 no 100.0 100.0 0.713 0.713 0.000 12 4 no 0.000 0 0
1 76 ILE QG 57 no 100.0 100.0 0.054 0.054 0.000 9 0 no 0.000 0 0
1 77 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.083 0 0
1 78 LYS QB 111 no 100.0 100.0 0.255 0.255 0.000 5 2 no 0.000 0 0
1 78 LYS QD 54 no 95.0 99.7 0.266 0.267 0.001 10 4 no 0.104 0 0
1 78 LYS QE 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LYS QG 49 no 100.0 100.0 0.980 0.980 0.000 10 1 no 0.064 0 0
1 79 VAL QG 8 no 100.0 100.0 6.017 6.017 0.000 31 7 no 0.012 0 0
1 80 ILE QG 59 no 5.0 100.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 81 ARG QB 42 no 90.0 99.8 0.368 0.369 0.001 11 2 no 0.102 0 0
1 81 ARG QD 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 ARG QG 48 no 85.0 99.7 1.037 1.041 0.003 10 0 no 0.236 0 0
1 82 ASN QB 25 no 100.0 99.6 0.270 0.271 0.001 14 2 no 0.094 0 0
1 82 ASN QD 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 LEU QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 LEU QD 11 no 100.0 100.0 4.431 4.433 0.002 29 9 no 0.129 0 0
1 85 GLU QB 92 no 100.0 100.0 0.459 0.459 0.000 6 0 no 0.000 0 0
1 85 GLU QG 26 no 95.0 98.9 0.219 0.221 0.002 14 4 no 0.119 0 0
1 86 HIS QB 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 88 ILE QG 24 no 90.0 99.9 0.509 0.509 0.000 14 0 no 0.073 0 0
1 89 ASP QB 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 90 LEU QB 88 no 20.0 100.0 0.006 0.006 0.000 7 4 no 0.000 0 0
1 90 LEU QD 28 no 100.0 100.0 2.464 2.464 0.000 13 3 no 0.024 0 0
1 91 GLU QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 GLU QG 117 no 80.0 100.0 0.026 0.026 0.000 4 0 no 0.000 0 0
1 92 LEU QB 47 no 100.0 99.7 1.380 1.384 0.004 11 6 no 0.132 0 0
1 92 LEU QD 23 no 100.0 100.0 1.694 1.694 0.000 15 6 no 0.060 0 0
1 93 ILE QG 33 no 100.0 97.8 0.155 0.159 0.004 12 2 no 0.132 0 0
1 95 LYS QB 83 no 75.0 99.8 0.563 0.564 0.001 7 1 no 0.118 0 0
1 95 LYS QE 165 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 95 LYS QG 136 no 75.0 100.0 0.534 0.534 0.000 4 3 no 0.000 0 0
1 96 ASN QB 63 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.131 0 0
1 96 ASN QD 75 no 20.0 86.6 0.011 0.013 0.002 8 4 no 0.117 0 0
1 97 VAL QG 1 no 100.0 100.0 7.898 7.901 0.002 43 15 no 0.133 0 0
1 100 LYS QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LYS QD 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LYS QE 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LYS QG 62 no 100.0 100.0 1.969 1.969 0.000 8 0 no 0.011 0 0
1 102 LYS QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 LYS QD 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 LYS QG 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 LEU QB 106 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 103 LEU QD 19 no 50.0 100.0 0.027 0.027 0.000 16 3 no 0.000 0 0
1 104 PRO QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 PRO QD 22 no 85.0 100.0 0.148 0.148 0.000 15 6 no 0.000 0 0
1 104 PRO QG 41 no 55.0 99.5 0.289 0.291 0.002 11 2 no 0.119 0 0
1 105 LYS QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 LYS QD 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 LYS QG 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 ASP QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 LYS QD 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 LYS QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 109 GLU QG 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 GLU QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 GLU QG 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 LEU QB 97 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 111 LEU QD 40 no 100.0 99.7 0.235 0.235 0.001 11 2 no 0.118 0 0
stop_
save_
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