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 |
|
|
456132 |
2kuc   |
16731 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kuc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 134
_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 0.537
_Stereo_assign_list.Total_e_high_states 20.441
_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 5 GLN QE 129 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.041 0 0
1 7 ASP QB 98 no 30.0 100.0 0.587 0.587 0.000 6 2 no 0.041 0 0
1 8 GLY QA 58 no 25.0 93.0 0.044 0.047 0.003 12 6 no 0.143 0 0
1 9 ILE QG 10 no 30.0 75.9 0.048 0.063 0.015 20 3 no 0.537 0 1
1 11 PHE QB 48 no 100.0 100.0 0.006 0.006 0.000 13 0 no 0.105 0 0
1 12 ARG QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ARG QD 60 no 30.0 1.4 0.000 0.002 0.002 11 1 no 0.106 0 0
1 12 ARG QG 120 no 30.0 21.8 0.000 0.000 0.000 3 1 no 0.014 0 0
1 13 GLU QB 118 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 14 LEU QB 25 no 10.0 64.5 0.052 0.081 0.029 17 4 no 0.250 0 0
1 15 SER QB 52 no 75.0 97.1 0.051 0.053 0.002 13 4 no 0.136 0 0
1 16 PHE QB 7 no 100.0 39.2 0.003 0.008 0.005 21 8 no 0.179 0 0
1 17 PRO QB 100 no 60.0 100.0 0.005 0.005 0.000 6 4 no 0.000 0 0
1 17 PRO QD 32 no 10.0 5.6 0.000 0.008 0.008 16 12 no 0.179 0 0
1 17 PRO QG 45 no 100.0 100.0 0.000 0.000 0.000 14 10 no 0.005 0 0
1 18 GLU QB 15 no 100.0 99.2 1.415 1.427 0.012 19 6 no 0.144 0 0
1 20 LEU QB 95 no 0.0 0.0 0.000 0.008 0.008 6 0 no 0.133 0 0
1 21 LYS QB 111 no 65.0 99.9 0.016 0.016 0.000 4 0 no 0.015 0 0
1 21 LYS QD 127 no 100.0 0.0 0.000 0.019 0.019 2 0 no 0.281 0 0
1 22 ARG QB 77 no 60.0 95.0 0.185 0.195 0.010 8 2 no 0.197 0 0
1 22 ARG QD 31 no 25.0 84.8 0.042 0.050 0.008 16 9 no 0.197 0 0
1 22 ARG QG 51 no 75.0 73.8 0.093 0.126 0.033 13 4 no 0.351 0 0
1 24 GLU QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 25 VAL QG 29 no 5.0 100.0 0.001 0.001 0.000 16 3 no 0.000 0 0
1 26 GLU QB 109 no 55.0 85.8 0.009 0.011 0.002 4 0 no 0.177 0 0
1 27 ASP QB 108 no 5.0 28.2 0.001 0.003 0.002 4 0 no 0.125 0 0
1 28 LYS QB 62 no 55.0 97.2 0.306 0.314 0.009 11 2 no 0.291 0 0
1 28 LYS QD 96 no 35.0 97.2 0.060 0.062 0.002 6 1 no 0.123 0 0
1 28 LYS QG 69 no 90.0 49.2 0.003 0.006 0.003 9 1 no 0.081 0 0
1 29 LEU QB 55 no 35.0 98.3 0.009 0.009 0.000 12 0 no 0.036 0 0
1 30 LEU QB 12 no 65.0 99.8 0.778 0.779 0.002 19 0 no 0.087 0 0
1 31 PHE QB 28 no 75.0 100.0 0.195 0.195 0.000 16 1 no 0.022 0 0
1 32 VAL QG 9 no 100.0 100.0 0.000 0.000 0.000 20 3 no 0.012 0 0
1 34 CYS QB 34 no 30.0 99.8 0.168 0.168 0.000 15 0 no 0.045 0 0
1 38 TRP QB 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 CYS QB 119 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 40 GLY QA 68 no 35.0 98.4 0.065 0.066 0.001 10 10 no 0.093 0 0
1 41 PRO QB 89 no 15.0 98.7 0.019 0.020 0.000 7 5 no 0.034 0 0
1 41 PRO QD 59 no 5.0 56.8 0.002 0.003 0.001 12 12 no 0.093 0 0
1 41 PRO QG 72 no 5.0 100.0 0.000 0.000 0.000 9 6 no 0.000 0 0
1 42 CYS QB 64 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.034 0 0
1 43 LYS QB 99 no 45.0 97.9 0.056 0.058 0.001 6 3 no 0.116 0 0
1 43 LYS QG 107 no 10.0 92.8 0.003 0.004 0.000 4 0 no 0.043 0 0
1 44 ARG QB 86 no 45.0 59.1 0.050 0.085 0.035 7 2 no 0.609 0 1
1 44 ARG QD 71 no 100.0 0.0 0.000 0.032 0.032 9 4 no 0.609 0 1
1 44 ARG QG 121 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 45 LEU QB 39 no 20.0 98.8 0.007 0.007 0.000 14 1 no 0.030 0 0
1 46 SER QB 74 no 75.0 100.0 0.005 0.005 0.000 8 0 no 0.000 0 0
1 47 LYS QG 117 no 20.0 99.0 0.016 0.016 0.000 3 0 no 0.056 0 0
1 49 VAL QG 6 no 20.0 98.2 0.046 0.046 0.001 21 2 no 0.104 0 0
1 51 LYS QB 70 no 75.0 97.3 0.179 0.184 0.005 9 2 no 0.187 0 0
1 51 LYS QG 85 no 50.0 99.0 0.209 0.211 0.002 7 2 no 0.178 0 0
1 52 ASP QB 11 no 100.0 7.0 0.000 0.003 0.002 20 4 no 0.183 0 0
1 53 SER QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LEU QB 93 no 5.0 1.9 0.000 0.005 0.005 6 0 no 0.097 0 0
1 55 VAL QG 2 no 15.0 92.4 0.010 0.011 0.001 28 8 no 0.113 0 0
1 57 ASP QB 82 no 100.0 100.0 0.323 0.323 0.000 7 1 no 0.000 0 0
1 58 TYR QB 20 no 20.0 100.0 0.381 0.381 0.000 17 2 no 0.023 0 0
1 59 PHE QB 13 no 65.0 94.3 0.041 0.044 0.003 19 3 no 0.079 0 0
1 60 ASN QB 53 no 30.0 98.6 0.211 0.214 0.003 13 6 no 0.095 0 0
1 60 ASN QD 17 no 75.0 99.5 0.370 0.371 0.002 18 4 no 0.083 0 0
1 61 ARG QB 56 no 90.0 98.3 0.402 0.409 0.007 12 2 no 0.208 0 0
1 61 ARG QD 79 no 0.0 0.0 0.000 0.006 0.006 8 6 no 0.208 0 0
1 61 ARG QG 66 no 20.0 100.0 0.004 0.004 0.000 10 5 no 0.000 0 0
1 62 HIS QB 47 no 35.0 100.0 0.002 0.002 0.000 13 0 no 0.000 0 0
1 63 PHE QB 46 no 100.0 100.0 0.001 0.001 0.000 13 0 no 0.147 0 0
1 64 VAL QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ASN QB 14 no 5.0 99.9 0.029 0.029 0.000 19 4 no 0.017 0 0
1 65 ASN QD 27 no 5.0 92.2 0.001 0.001 0.000 17 6 no 0.040 0 0
1 66 LEU QB 5 no 100.0 100.0 0.000 0.000 0.000 23 2 no 0.012 0 0
1 68 MET QB 41 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 69 ASP QB 57 no 100.0 95.9 1.665 1.737 0.071 12 3 no 0.572 0 1
1 70 MET QB 81 no 85.0 92.7 0.861 0.928 0.068 7 1 no 0.572 0 1
1 71 GLU QB 106 no 30.0 100.0 0.058 0.058 0.000 4 0 no 0.003 0 0
1 71 GLU QG 73 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.299 0 0
1 72 LYS QB 67 no 100.0 0.0 0.000 0.002 0.002 10 6 no 0.132 0 0
1 72 LYS QE 134 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 73 GLY QA 30 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 74 GLU QB 88 no 30.0 99.3 0.202 0.203 0.001 7 4 no 0.122 0 0
1 75 GLY QA 26 no 85.0 99.8 0.770 0.772 0.001 17 5 no 0.064 0 0
1 76 VAL QG 22 no 100.0 100.0 2.500 2.501 0.001 17 3 no 0.113 0 0
1 77 GLU QB 105 no 50.0 99.9 0.045 0.045 0.000 4 0 no 0.017 0 0
1 78 LEU QB 24 no 100.0 99.9 1.684 1.685 0.001 17 4 no 0.082 0 0
1 79 ARG QB 40 no 5.0 80.9 0.010 0.013 0.002 14 2 no 0.145 0 0
1 79 ARG QD 116 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.152 0 0
1 79 ARG QG 92 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.136 0 0
1 80 LYS QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LYS QB 54 no 25.0 98.0 0.063 0.064 0.001 12 0 no 0.094 0 0
1 81 LYS QD 65 no 15.0 40.9 0.001 0.002 0.001 10 2 no 0.100 0 0
1 81 LYS QE 84 no 30.0 99.9 0.331 0.331 0.000 7 2 no 0.060 0 0
1 81 LYS QG 44 no 15.0 78.5 0.006 0.008 0.002 14 5 no 0.080 0 0
1 82 TYR QB 36 no 40.0 99.8 0.086 0.086 0.000 15 2 no 0.054 0 0
1 83 GLY QA 91 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.070 0 0
1 84 VAL QG 133 no 20.0 99.1 0.081 0.082 0.001 1 0 no 0.121 0 0
1 85 HIS QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 TYR QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 PRO QB 49 no 100.0 0.0 0.000 0.000 0.000 13 1 no 0.000 0 0
1 88 PRO QG 132 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 90 LEU QB 8 no 95.0 100.0 0.406 0.406 0.000 20 2 no 0.047 0 0
1 91 LEU QB 35 no 80.0 99.9 0.474 0.474 0.001 15 1 no 0.067 0 0
1 92 PHE QB 18 no 65.0 99.9 0.268 0.268 0.000 18 5 no 0.054 0 0
1 93 ILE QG 61 no 35.0 100.0 0.115 0.115 0.000 11 2 no 0.031 0 0
1 94 ASN QB 16 no 55.0 83.7 0.057 0.069 0.011 18 4 no 0.270 0 0
1 94 ASN QD 23 no 60.0 98.7 0.130 0.132 0.002 17 4 no 0.094 0 0
1 95 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 96 SER QB 115 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 97 GLY QA 33 no 95.0 99.1 0.025 0.026 0.000 15 0 no 0.061 0 0
1 99 VAL QG 4 no 85.0 99.6 0.781 0.784 0.003 24 5 no 0.147 0 0
1 101 TYR QB 38 no 100.0 65.0 0.000 0.000 0.000 15 5 no 0.054 0 0
1 102 ARG QD 43 no 30.0 100.0 0.107 0.107 0.000 14 4 no 0.000 0 0
1 103 LEU QB 37 no 100.0 18.7 0.000 0.000 0.000 15 4 no 0.047 0 0
1 104 VAL QG 21 no 35.0 99.9 0.296 0.296 0.000 17 3 no 0.061 0 0
1 105 GLY QA 50 no 60.0 99.6 0.567 0.569 0.003 13 3 no 0.203 0 0
1 107 GLU QB 76 no 95.0 99.8 0.094 0.094 0.000 8 1 no 0.051 0 0
1 108 ASP QB 83 no 80.0 98.7 0.132 0.134 0.002 7 2 no 0.105 0 0
1 110 PRO QB 102 no 100.0 99.8 0.203 0.203 0.000 5 2 no 0.054 0 0
1 110 PRO QD 19 no 55.0 98.5 0.260 0.264 0.004 18 8 no 0.104 0 0
1 110 PRO QG 103 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 111 GLU QB 90 no 70.0 98.6 0.206 0.209 0.003 6 0 no 0.077 0 0
1 112 LEU QB 75 no 100.0 96.9 0.400 0.412 0.013 8 1 no 0.173 0 0
1 113 LEU QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 LYS QG 114 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.027 0 0
1 115 LYS QB 97 no 50.0 97.9 0.036 0.037 0.001 6 2 no 0.081 0 0
1 115 LYS QD 131 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 115 LYS QG 113 no 75.0 97.0 0.191 0.197 0.006 3 0 no 0.195 0 0
1 116 VAL QG 3 no 100.0 67.0 0.000 0.000 0.000 25 2 no 0.043 0 0
1 117 LYS QE 42 no 30.0 88.8 0.165 0.186 0.021 14 4 no 0.241 0 0
1 117 LYS QG 63 no 100.0 0.0 0.000 0.015 0.015 11 4 no 0.204 0 0
1 118 LEU QB 101 no 100.0 0.0 0.000 0.001 0.001 5 0 no 0.114 0 0
1 119 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 120 VAL QG 1 no 25.0 96.9 0.029 0.030 0.001 35 11 no 0.107 0 0
1 121 GLU QB 112 no 55.0 97.4 0.074 0.076 0.002 4 2 no 0.144 0 0
1 121 GLU QG 78 no 30.0 67.0 0.013 0.019 0.006 8 3 no 0.178 0 0
1 123 GLU QB 130 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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