NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
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463663 |
2ror   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ror
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 143
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.4
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 1.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 9.712
_Stereo_assign_list.Total_e_high_states 312.180
_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 14 ASN QB 105 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 15 TRP QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 16 TRP QB 104 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.097 0 0
1 17 GLU QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLU QG 103 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
1 18 GLY QA 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 PRO QD 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ASP QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LEU QB 29 no 100.0 100.0 1.005 1.005 0.000 17 5 no 0.022 0 0
1 23 LEU QD 3 no 100.0 100.0 22.942 22.942 0.000 26 2 no 0.033 0 0
1 25 VAL QG 15 no 100.0 100.0 10.685 10.685 0.000 20 2 no 0.009 0 0
1 26 HIS QB 28 no 100.0 100.0 8.323 8.325 0.002 17 5 no 0.068 0 0
1 27 LEU QB 58 no 100.0 100.0 1.187 1.187 0.000 12 7 no 0.061 0 0
1 27 LEU QD 47 no 100.0 0.0 0.000 0.004 0.004 14 6 no 0.140 0 0
1 28 TRP QB 18 no 95.0 78.2 1.750 2.238 0.488 20 5 no 0.027 0 0
1 29 TYR QB 37 no 100.0 100.0 6.495 6.497 0.003 15 5 no 0.068 0 0
1 31 GLY QA 57 no 100.0 99.5 0.487 0.489 0.003 12 6 no 0.100 0 0
1 32 PRO QD 108 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 32 PRO QG 143 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 33 MET QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 MET QG 56 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.009 0 0
1 34 GLU QB 88 no 100.0 100.0 2.268 2.268 0.000 7 0 no 0.030 0 0
1 34 GLU QG 52 no 100.0 100.0 0.968 0.968 0.000 12 2 no 0.092 0 0
1 35 ARG QB 102 no 100.0 100.0 0.917 0.917 0.000 6 0 no 0.009 0 0
1 35 ARG QG 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 GLY QA 19 no 100.0 100.0 0.999 1.000 0.000 20 6 no 0.059 0 0
1 39 GLU QG 16 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.004 0 0
1 41 ILE QG 119 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.095 0 0
1 42 LEU QB 21 no 100.0 99.9 1.975 1.976 0.001 19 7 no 0.087 0 0
1 42 LEU QD 10 no 100.0 0.0 0.000 0.004 0.004 22 4 no 0.099 0 0
1 44 ASN QB 110 no 100.0 100.0 0.440 0.441 0.000 5 0 no 0.020 0 0
1 44 ASN QD 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.045 0 0
1 45 ARG QD 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 46 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 48 GLY QA 53 no 100.0 100.0 0.898 0.898 0.000 12 3 no 0.021 0 0
1 50 PHE QB 4 no 100.0 100.0 2.206 2.206 0.001 26 4 no 0.073 0 0
1 50 PHE QD 9 yes 95.0 94.7 63.013 66.559 3.546 22 4 yes 3.507 12 13
1 50 PHE QE 14 yes 95.0 94.6 71.470 75.547 4.077 21 7 yes 3.413 12 17
1 51 LEU QB 36 no 100.0 99.5 1.986 1.996 0.010 15 5 no 0.151 0 0
1 51 LEU QD 6 no 100.0 0.0 0.000 0.001 0.001 26 8 no 0.046 0 0
1 52 VAL QG 39 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.025 0 0
1 53 ARG QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ARG QD 75 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.054 0 0
1 53 ARG QG 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLN QB 44 no 100.0 100.0 2.485 2.485 0.000 14 4 no 0.034 0 0
1 54 GLN QE 50 no 100.0 100.0 0.858 0.858 0.000 13 6 no 0.009 0 0
1 54 GLN QG 61 no 100.0 100.0 1.737 1.737 0.000 11 2 no 0.043 0 0
1 56 VAL QG 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 LYS QG 101 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.184 0 0
1 62 PHE QB 69 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 64 ILE QG 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.029 0 0
1 66 ILE QG 17 no 100.0 100.0 1.754 1.754 0.000 20 5 no 0.034 0 0
1 67 LYS QB 12 no 100.0 100.0 2.009 2.009 0.000 21 4 no 0.013 0 0
1 67 LYS QD 60 no 100.0 100.0 0.767 0.767 0.000 11 1 no 0.009 0 0
1 67 LYS QE 74 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 67 LYS QG 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 TYR QB 42 no 100.0 100.0 2.439 2.439 0.000 14 2 no 0.003 0 0
1 69 ASN QB 35 no 100.0 99.4 0.679 0.683 0.004 15 4 no 0.104 0 0
1 69 ASN QD 89 no 100.0 100.0 3.006 3.006 0.000 7 3 no 0.020 0 0
1 70 VAL QG 31 no 100.0 99.8 2.565 2.570 0.004 16 5 no 0.104 0 0
1 71 GLU QB 99 no 100.0 100.0 1.123 1.123 0.000 6 0 no 0.000 0 0
1 72 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 28 8 no 0.014 0 0
1 73 LYS QB 41 no 100.0 100.0 3.262 3.263 0.001 14 2 no 0.125 0 0
1 73 LYS QD 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 73 LYS QE 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 73 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.018 0 0
1 74 HIS QB 87 no 100.0 100.0 1.568 1.568 0.000 7 0 no 0.034 0 0
1 75 ILE QG 84 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.015 0 0
1 76 LYS QB 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 76 LYS QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ILE QG 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 MET QB 73 no 100.0 100.0 1.869 1.869 0.000 8 0 no 0.002 0 0
1 78 MET QG 59 no 100.0 100.0 0.464 0.464 0.000 11 0 no 0.007 0 0
1 81 GLU QB 109 no 100.0 100.0 0.675 0.675 0.000 5 0 no 0.022 0 0
1 83 LEU QB 65 no 100.0 100.0 2.878 2.879 0.001 10 2 no 0.085 0 0
1 83 LEU QD 107 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.016 0 0
1 84 TYR QB 22 no 100.0 100.0 4.493 4.493 0.000 18 3 no 0.008 0 0
1 85 ARG QB 40 no 100.0 100.0 0.444 0.444 0.000 14 2 no 0.000 0 0
1 85 ARG QD 81 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.010 0 0
1 85 ARG QG 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 ILE QG 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.055 0 0
1 88 GLU QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 GLU QG 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 LYS QB 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 89 LYS QG 72 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.083 0 0
1 90 LYS QD 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 92 PHE QB 5 no 100.0 100.0 5.475 5.475 0.000 26 8 no 0.024 0 0
1 93 ARG QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 ARG QD 129 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.103 0 0
1 94 GLY QA 86 no 100.0 100.0 0.640 0.640 0.000 7 0 no 0.000 0 0
1 95 LEU QB 43 no 100.0 100.0 2.132 2.132 0.000 14 3 no 0.023 0 0
1 95 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
1 97 GLU QB 70 no 100.0 100.0 5.255 5.255 0.000 9 3 no 0.025 0 0
1 97 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 98 LEU QB 1 no 100.0 100.0 5.601 5.601 0.000 29 10 no 0.025 0 0
1 98 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 99 VAL QG 64 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 100 GLU QB 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 100 GLU QG 91 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.068 0 0
1 101 PHE QB 63 no 100.0 100.0 0.218 0.218 0.000 10 0 no 0.000 0 0
1 101 PHE QE 51 no 100.0 100.0 10.560 10.560 0.000 13 7 no 0.020 0 0
1 102 TYR QB 7 no 100.0 98.9 0.779 0.788 0.009 24 6 no 0.159 0 0
1 103 GLN QB 67 no 100.0 100.0 2.103 2.103 0.000 10 4 no 0.034 0 0
1 103 GLN QE 33 no 100.0 99.9 1.291 1.293 0.001 16 6 no 0.091 0 0
1 104 GLN QB 45 no 100.0 100.0 3.203 3.203 0.000 14 5 no 0.048 0 0
1 104 GLN QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 ASN QB 80 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.049 0 0
1 105 ASN QD 26 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.020 0 0
1 106 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.030 0 0
1 107 LEU QB 24 no 100.0 100.0 2.575 2.575 0.000 18 6 no 0.031 0 0
1 107 LEU QD 48 no 100.0 0.0 0.000 0.002 0.002 14 8 no 0.115 0 0
1 108 LYS QB 23 no 100.0 100.0 2.050 2.051 0.001 18 4 no 0.068 0 0
1 108 LYS QG 62 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.109 0 0
1 110 CYS QB 30 no 100.0 100.0 1.897 1.897 0.000 16 2 no 0.021 0 0
1 111 PHE QB 66 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.056 0 0
1 114 LEU QB 38 no 100.0 100.0 1.919 1.919 0.000 15 6 no 0.000 0 0
1 114 LEU QD 121 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 115 ASP QB 106 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.068 0 0
1 118 LEU QB 11 no 100.0 82.8 1.729 2.089 0.360 22 8 no 0.755 0 1
1 118 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 20 10 no 0.023 0 0
1 119 GLN QB 49 no 100.0 100.0 1.059 1.059 0.000 13 4 no 0.000 0 0
1 119 GLN QE 85 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.008 0 0
1 119 GLN QG 83 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 120 PHE QB 27 no 100.0 94.5 8.744 9.251 0.506 17 5 no 0.039 0 0
1 121 PRO QB 78 no 100.0 100.0 0.355 0.356 0.000 8 2 no 0.027 0 0
1 121 PRO QD 46 no 100.0 55.3 0.697 1.260 0.563 14 6 no 0.073 0 0
1 121 PRO QG 32 no 100.0 94.3 1.631 1.729 0.098 16 6 no 0.052 0 0
1 122 PHE QB 13 no 100.0 100.0 3.633 3.634 0.002 21 5 no 0.096 0 0
1 123 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.045 0 0
1 123 LYS QD 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 123 LYS QG 90 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.132 0 0
1 125 PRO QD 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 126 GLU QB 126 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.095 0 0
1 127 LYS QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 5 GLY QA 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 6 ASP QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
2 8 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.004 0 0
2 9 SER QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 11 ASN QB 34 no 100.0 99.9 1.793 1.794 0.001 15 4 no 0.076 0 0
2 11 ASN QD 8 no 100.0 99.9 2.040 2.041 0.001 22 4 no 0.076 0 0
2 12 GLU QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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