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 |
|
|
471732 |
2kz4   |
16997 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kz4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 123
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 1.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 31.185
_Stereo_assign_list.Total_e_high_states 90.751
_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 ASN QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 ILE QG 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 5 ARG QB 108 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.101 0 0
1 5 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 6 LEU QB 7 no 100.0 99.8 1.041 1.043 0.002 21 6 no 0.141 0 0
1 6 LEU QD 13 no 100.0 0.0 0.000 0.002 0.002 18 6 no 0.123 0 0
1 7 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 7 ARG QG 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 ARG QD 28 no 100.0 0.0 0.000 0.013 0.013 14 0 no 0.204 0 0
1 9 ARG QG 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 ILE QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 ILE QG 15 no 100.0 99.9 1.383 1.384 0.002 17 0 no 0.188 0 0
1 13 GLN QE 26 no 60.0 99.9 1.136 1.137 0.002 15 8 no 0.121 0 0
1 13 GLN QG 121 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.159 0 0
1 15 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 15 LEU QD 2 no 95.0 0.0 0.000 0.017 0.017 30 16 no 0.181 0 0
1 16 LYS QB 20 no 100.0 100.0 1.080 1.081 0.000 15 0 no 0.059 0 0
1 16 LYS QG 75 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.145 0 0
1 17 GLN QB 59 no 100.0 100.0 1.164 1.164 0.000 8 0 no 0.023 0 0
1 17 GLN QE 88 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 17 GLN QG 3 no 100.0 99.6 0.128 0.128 0.000 28 11 no 0.063 0 0
1 19 ARG QB 29 no 100.0 0.0 0.000 0.004 0.004 14 2 no 0.157 0 0
1 19 ARG QG 54 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.040 0 0
1 20 ASP QB 42 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.071 0 0
1 21 ILE QG 57 no 95.0 100.0 0.267 0.267 0.000 9 0 no 0.000 0 0
1 23 GLY QA 35 no 100.0 99.7 1.750 1.755 0.005 13 6 no 0.131 0 0
1 24 GLU QB 111 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.051 0 0
1 24 GLU QG 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 ILE QG 69 no 100.0 100.0 0.438 0.438 0.000 7 0 no 0.000 0 0
1 26 LEU QB 17 no 100.0 100.0 0.113 0.113 0.000 17 4 no 0.022 0 0
1 26 LEU QD 87 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 27 GLU QB 18 no 100.0 99.8 2.933 2.939 0.005 17 6 no 0.094 0 0
1 27 GLU QG 5 no 95.0 94.2 0.285 0.303 0.017 25 9 no 0.202 0 0
1 29 TRP QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 GLU QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 GLY QA 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 HIS QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 LEU QB 50 no 100.0 97.6 0.551 0.565 0.014 10 2 no 0.255 0 0
1 35 LEU QD 32 no 100.0 0.0 0.000 0.002 0.002 14 6 no 0.099 0 0
1 36 TRP QB 82 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 38 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 39 VAL QG 48 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.129 0 0
1 40 ASN QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 ASN QD 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 41 MET QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.040 0 0
1 43 SER QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 LYS QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ILE QG 46 no 70.0 100.0 0.237 0.237 0.000 10 0 no 0.000 0 0
1 54 LEU QB 30 no 100.0 100.0 0.164 0.164 0.000 14 4 no 0.000 0 0
1 54 LEU QD 53 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 56 ILE QG 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 57 GLY QA 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.026 0 0
1 60 ARG QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 ILE QG 16 no 100.0 99.9 0.778 0.779 0.001 17 2 no 0.064 0 0
1 62 TRP QB 22 no 100.0 100.0 0.863 0.863 0.000 15 2 no 0.000 0 0
1 63 ILE QG 14 no 100.0 98.3 0.348 0.354 0.006 17 0 no 0.160 0 0
1 64 ARG QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 ARG QG 62 no 65.0 99.2 0.152 0.154 0.001 8 2 no 0.090 0 0
1 65 TYR QB 39 no 50.0 14.4 0.023 0.156 0.134 12 3 no 0.056 0 0
1 65 TYR QD 21 no 50.0 1.2 0.144 12.283 12.139 15 2 yes 3.917 64 84
1 65 TYR QE 24 no 50.0 28.7 5.285 18.414 13.129 15 5 yes 3.469 67 89
1 66 ARG QD 68 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.066 0 0
1 66 ARG QG 115 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.222 0 0
1 67 LYS QB 109 no 100.0 0.0 0.000 3.709 3.709 4 2 no 0.000 0 0
1 67 LYS QG 81 no 0.0 0.0 0.000 1.864 1.864 6 2 no 0.000 0 0
1 68 ASP QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 ASN QB 33 no 100.0 99.3 1.827 1.839 0.012 13 0 no 0.155 0 0
1 70 ASN QD 123 no 100.0 0.0 0.000 0.003 0.003 2 2 no 0.190 0 0
1 73 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.058 0 0
1 74 ARG QB 44 no 100.0 99.7 2.681 2.689 0.008 11 2 no 0.157 0 0
1 74 ARG QD 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 ARG QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.020 0 0
1 76 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.028 0 0
1 76 LYS QD 86 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 76 LYS QE 90 no 100.0 0.0 0.000 0.001 0.001 6 6 no 0.107 0 0
1 76 LYS QG 23 no 100.0 100.0 2.022 2.023 0.001 15 4 no 0.079 0 0
1 77 VAL QG 9 no 100.0 0.0 0.000 0.001 0.001 20 4 no 0.126 0 0
1 78 SER QB 27 no 65.0 98.0 0.266 0.272 0.005 14 0 no 0.231 0 0
1 80 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 81 PRO QB 80 no 45.0 99.9 0.013 0.013 0.000 6 2 no 0.019 0 0
1 81 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 81 PRO QG 65 no 60.0 99.3 0.087 0.087 0.001 8 4 no 0.113 0 0
1 82 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 82 LEU QD 1 no 100.0 100.0 7.826 7.827 0.001 37 14 no 0.125 0 0
1 84 GLY QA 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 ARG QB 10 no 100.0 98.5 0.337 0.343 0.005 20 8 no 0.301 0 0
1 85 ARG QD 64 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.226 0 0
1 86 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.028 0 0
1 87 LEU QB 6 no 100.0 99.8 2.540 2.545 0.004 21 6 no 0.168 0 0
1 87 LEU QD 41 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.090 0 0
1 88 ASN QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 ASN QD 89 no 100.0 0.0 0.000 0.003 0.003 6 6 no 0.144 0 0
1 89 ILE QG 47 no 100.0 100.0 0.800 0.800 0.000 10 1 no 0.039 0 0
1 90 ILE QG 11 no 100.0 98.7 0.996 1.010 0.013 19 1 no 0.197 0 0
1 92 GLN QB 61 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 93 PRO QB 38 no 85.0 98.9 0.251 0.254 0.003 12 1 no 0.099 0 0
1 93 PRO QD 8 no 95.0 99.2 0.920 0.928 0.008 20 4 no 0.190 0 0
1 93 PRO QG 43 no 100.0 99.8 1.293 1.295 0.002 11 0 no 0.087 0 0
1 94 LEU QB 34 no 100.0 99.8 0.509 0.510 0.001 13 6 no 0.146 0 0
1 94 LEU QD 40 no 30.0 100.0 0.015 0.015 0.000 12 4 no 0.000 0 0
1 95 PRO QG 85 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 96 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.098 0 0
1 99 ARG QB 110 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 99 ARG QD 63 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 99 ARG QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 ARG QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 ARG QD 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 102 LEU QB 37 no 75.0 98.6 0.216 0.219 0.003 12 0 no 0.198 0 0
1 102 LEU QD 84 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 103 GLU QB 60 no 100.0 99.9 1.817 1.818 0.001 8 2 no 0.146 0 0
1 105 LEU QB 83 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 105 LEU QD 25 no 100.0 99.9 13.657 13.670 0.012 15 6 no 0.245 0 0
1 106 CYS QB 4 no 100.0 99.3 1.227 1.236 0.008 26 7 no 0.163 0 0
1 107 ARG QB 36 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 108 GLU QB 92 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.156 0 0
1 109 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.057 0 0
1 111 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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