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 |
|
|
527784 |
2lm4   |
18098 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lm4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 126
_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 0.358
_Stereo_assign_list.Total_e_high_states 147.566
_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 12 ILE QG 88 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.180 0 0
1 13 LYS QB 124 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.282 0 0
1 14 ARG QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 ARG QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 ASN QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLU QB 122 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.193 0 0
1 17 GLU QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 PRO QB 50 no 5.0 24.4 0.000 0.002 0.001 6 0 no 0.109 0 0
1 18 PRO QD 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 19 LEU QD 11 no 100.0 96.4 0.824 0.855 0.031 30 10 no 0.251 0 0
1 20 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 21 LYS QG 31 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.162 0 0
1 22 LYS QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LYS QE 96 no 0.0 0.0 0.000 0.007 0.007 4 4 no 0.183 0 0
1 22 LYS QG 63 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.112 0 0
1 23 ARG QB 82 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 23 ARG QD 125 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.088 0 0
1 23 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 25 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 LEU QB 16 no 100.0 90.4 0.193 0.213 0.020 15 6 no 0.242 0 0
1 26 LEU QD 3 no 100.0 99.7 6.937 6.960 0.023 41 16 no 0.195 0 0
1 27 ILE QG 27 no 100.0 100.0 0.682 0.682 0.000 9 2 no 0.057 0 0
1 28 TYR QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 GLN QB 57 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 29 GLN QE 99 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 29 GLN QG 48 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.078 0 0
1 30 SER QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 32 LYS QB 80 no 10.0 96.6 0.019 0.019 0.001 4 0 no 0.115 0 0
1 32 LYS QE 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ARG QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ILE QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LEU QD 19 no 90.0 100.0 1.458 1.459 0.000 12 2 no 0.097 0 0
1 39 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.097 0 0
1 40 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 40 LEU QD 22 no 100.0 100.0 1.548 1.548 0.000 11 4 no 0.000 0 0
1 41 LEU QD 6 no 100.0 99.9 13.719 13.729 0.010 36 8 no 0.153 0 0
1 42 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 42 LEU QD 10 no 100.0 100.0 8.752 8.756 0.004 30 8 no 0.101 0 0
1 43 SER QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLY QA 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 PHE QB 24 no 100.0 100.0 0.137 0.137 0.000 11 5 no 0.000 0 0
1 48 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 LYS QD 30 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.109 0 0
1 48 LYS QG 46 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.041 0 0
1 49 TYR QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 50 LEU QD 2 no 100.0 99.6 13.944 13.997 0.053 47 16 no 0.242 0 0
1 52 LYS QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 MET QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 MET QG 45 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.127 0 0
1 54 ASN QB 112 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.215 0 0
1 54 ASN QD 126 no 10.0 21.0 0.003 0.014 0.011 1 0 no 0.247 0 0
1 55 GLU QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLU QG 36 no 0.0 0.0 0.000 0.002 0.002 8 4 no 0.086 0 0
1 56 GLU QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 GLU QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LEU QB 23 no 95.0 98.4 0.059 0.060 0.001 11 5 no 0.139 0 0
1 58 LEU QD 8 no 100.0 99.9 12.596 12.603 0.007 34 11 no 0.189 0 0
1 59 GLU QB 108 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.089 0 0
1 59 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 60 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.027 0 0
1 60 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.020 0 0
1 61 TYR QB 13 no 45.0 100.0 0.009 0.009 0.000 18 9 no 0.000 0 0
1 62 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 63 SER QB 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 64 LEU QB 17 no 100.0 100.0 0.583 0.583 0.000 14 4 no 0.000 0 0
1 64 LEU QD 7 no 100.0 100.0 13.083 13.085 0.002 36 12 no 0.090 0 0
1 65 LEU QB 91 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 65 LEU QD 12 no 100.0 99.8 6.665 6.680 0.015 27 8 no 0.182 0 0
1 66 ASN QD 98 no 10.0 65.1 0.004 0.006 0.002 3 0 no 0.171 0 0
1 67 GLU QB 37 no 100.0 100.0 0.132 0.132 0.000 7 0 no 0.000 0 0
1 67 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 68 LEU QD 28 no 95.0 96.3 0.517 0.537 0.020 8 0 no 0.258 0 0
1 69 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 70 TRP QB 75 no 30.0 100.0 0.016 0.016 0.000 4 0 no 0.000 0 0
1 71 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 ILE QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 TYR QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 TYR QB 35 no 20.0 100.0 0.006 0.006 0.000 8 4 no 0.002 0 0
1 75 TRP QB 26 no 75.0 99.2 0.105 0.106 0.001 10 6 no 0.097 0 0
1 79 ASN QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 ASN QD 104 no 60.0 99.5 0.279 0.280 0.001 2 0 no 0.099 0 0
1 81 LYS QB 74 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.134 0 0
1 83 SER QB 18 no 100.0 99.1 1.741 1.757 0.017 13 4 no 0.303 0 0
1 84 PRO QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 PRO QD 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 85 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 85 LEU QD 4 no 100.0 100.0 24.650 24.662 0.012 40 17 no 0.171 0 0
1 86 PRO QB 25 no 100.0 99.7 0.407 0.408 0.001 10 2 no 0.068 0 0
1 86 PRO QD 21 no 100.0 89.8 0.046 0.051 0.005 11 4 no 0.171 0 0
1 88 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 LYS QE 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 89 TRP QB 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 91 ASN QD 97 no 75.0 0.2 0.000 0.006 0.006 3 0 no 0.187 0 0
1 92 SER QB 53 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.083 0 0
1 93 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 94 LEU QD 1 no 100.0 99.9 9.666 9.673 0.006 48 18 no 0.123 0 0
1 95 LEU QB 15 no 100.0 99.6 0.425 0.427 0.002 15 6 no 0.083 0 0
1 95 LEU QD 5 no 100.0 99.9 10.449 10.455 0.006 37 19 no 0.247 0 0
1 96 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 GLN QB 14 no 100.0 100.0 1.737 1.737 0.000 15 2 no 0.043 0 0
1 97 GLN QE 89 no 50.0 99.0 0.199 0.201 0.002 4 1 no 0.094 0 0
1 97 GLN QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 98 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 98 LEU QD 9 no 100.0 100.0 15.091 15.096 0.004 32 13 no 0.122 0 0
1 99 GLN QB 41 no 55.0 100.0 0.054 0.054 0.000 6 0 no 0.008 0 0
1 99 GLN QE 95 no 25.0 86.2 0.002 0.002 0.000 4 4 no 0.076 0 0
1 99 GLN QG 51 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.247 0 0
1 100 GLU QG 40 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.153 0 0
1 101 PHE QB 20 no 90.0 100.0 0.154 0.154 0.000 11 2 no 0.000 0 0
1 102 SER QB 32 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.063 0 0
1 103 GLU QG 39 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.095 0 0
1 104 ASN QB 69 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.120 0 0
1 104 ASN QD 64 no 30.0 90.4 0.055 0.061 0.006 5 0 no 0.172 0 0
1 105 LYS QG 38 no 100.0 0.0 0.000 0.019 0.019 6 0 no 0.379 0 0
1 106 GLU QB 68 no 100.0 100.0 0.261 0.261 0.000 4 0 no 0.005 0 0
1 106 GLU QG 67 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.202 0 0
1 107 LYS QB 66 no 0.0 0.0 0.000 0.006 0.006 4 0 no 0.248 0 0
1 108 GLU QB 65 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.120 0 0
1 108 GLU QG 101 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.083 0 0
1 109 ILE QG 100 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.088 0 0
stop_
save_
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