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 |
|
|
445816 |
2kkq   |
16370 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kkq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 156
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.3
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 9.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 39.536
_Stereo_assign_list.Total_e_high_states 753.818
_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 11 GLU QB 139 no 95.0 100.0 0.206 0.206 0.000 3 0 no 0.002 0 0
1 12 HIS QB 105 no 60.0 100.0 0.133 0.133 0.000 9 1 no 0.000 0 0
1 13 LYS QB 122 no 100.0 100.0 0.480 0.480 0.000 7 1 no 0.016 0 0
1 13 LYS QE 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QG 85 no 100.0 100.0 1.955 1.955 0.000 12 5 no 0.039 0 0
1 14 ARG QB 59 no 100.0 100.0 0.602 0.602 0.000 14 2 no 0.036 0 0
1 14 ARG QD 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.093 0 0
1 14 ARG QG 90 no 100.0 100.0 0.647 0.647 0.000 11 1 no 0.000 0 0
1 16 PRO QB 19 no 100.0 100.0 1.483 1.483 0.000 20 1 no 0.007 0 0
1 16 PRO QD 17 no 100.0 100.0 2.574 2.575 0.001 22 3 no 0.045 0 0
1 16 PRO QG 35 no 45.0 100.0 0.013 0.013 0.000 17 1 no 0.000 0 0
1 17 MET QB 116 no 100.0 100.0 0.666 0.666 0.000 8 2 no 0.000 0 0
1 17 MET QG 69 no 100.0 100.0 1.501 1.501 0.000 13 3 no 0.011 0 0
1 18 PHE QB 106 no 90.0 100.0 0.166 0.166 0.000 9 2 no 0.000 0 0
1 18 PHE QD 54 no 100.0 100.0 36.405 36.406 0.000 15 5 no 0.000 0 0
1 19 ILE QG 15 no 100.0 76.3 2.191 2.871 0.680 26 12 yes 2.640 2 2
1 20 TYR QB 76 no 95.0 96.3 0.028 0.029 0.001 13 6 no 0.000 0 0
1 20 TYR QD 22 no 95.0 94.7 42.897 45.307 2.409 19 9 yes 3.042 8 16
1 20 TYR QE 104 no 95.0 94.3 35.755 37.913 2.158 10 5 yes 3.080 7 8
1 22 PRO QB 72 no 100.0 100.0 4.661 4.662 0.001 13 4 no 0.082 0 0
1 22 PRO QD 108 no 10.0 39.6 0.000 0.000 0.000 9 3 no 0.022 0 0
1 22 PRO QG 102 no 100.0 99.7 2.040 2.046 0.006 10 2 no 0.153 0 0
1 23 GLN QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 SER QB 37 no 100.0 99.9 0.719 0.719 0.000 17 6 no 0.079 0 0
1 25 LYS QB 86 no 100.0 100.0 0.790 0.790 0.000 12 6 no 0.000 0 0
1 26 LYS QB 82 no 100.0 100.0 1.116 1.116 0.000 12 4 no 0.069 0 0
1 27 VAL QG 13 no 100.0 100.0 8.055 8.055 0.000 28 6 no 0.021 0 0
1 28 LEU QB 49 no 100.0 100.0 1.807 1.807 0.000 16 6 no 0.000 0 0
1 28 LEU QD 11 no 100.0 100.0 5.262 5.264 0.002 32 14 no 0.086 0 0
1 29 GLU QB 71 no 100.0 100.0 4.044 4.046 0.002 13 4 no 0.090 0 0
1 29 GLU QG 14 no 100.0 99.9 0.438 0.438 0.000 27 8 no 0.062 0 0
1 30 GLY QA 109 no 100.0 100.0 2.389 2.389 0.000 9 4 no 0.024 0 0
1 31 ASP QB 36 no 100.0 100.0 0.816 0.816 0.000 17 6 no 0.016 0 0
1 32 SER QB 119 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 33 VAL QG 12 no 100.0 100.0 12.820 12.824 0.004 29 10 no 0.099 0 0
1 34 LYS QB 121 no 100.0 100.0 1.415 1.415 0.000 7 1 no 0.000 0 0
1 35 LEU QB 25 no 100.0 99.9 0.565 0.566 0.001 19 11 no 0.071 0 0
1 35 LEU QD 4 no 100.0 100.0 16.395 16.395 0.000 44 21 no 0.035 0 0
1 36 GLU QB 99 no 100.0 100.0 0.729 0.729 0.000 10 1 no 0.000 0 0
1 36 GLU QG 60 no 100.0 100.0 2.854 2.855 0.000 14 3 no 0.048 0 0
1 37 CYS QB 94 no 100.0 91.9 0.419 0.456 0.037 11 7 no 0.022 0 0
1 38 GLN QB 51 no 100.0 67.2 1.222 1.818 0.596 16 8 yes 2.843 1 1
1 38 GLN QE 24 no 100.0 86.8 3.044 3.507 0.463 19 10 no 0.049 0 0
1 38 GLN QG 45 no 100.0 74.1 1.095 1.477 0.382 16 4 yes 2.345 1 1
1 39 ILE QG 84 no 100.0 100.0 0.803 0.803 0.000 12 5 no 0.009 0 0
1 40 SER QB 41 no 90.0 100.0 0.164 0.164 0.000 17 8 no 0.011 0 0
1 42 ILE QG 58 no 100.0 99.9 0.614 0.614 0.001 14 2 no 0.049 0 0
1 43 PRO QB 134 no 100.0 100.0 0.096 0.096 0.000 4 0 no 0.000 0 0
1 43 PRO QD 33 no 100.0 100.0 0.633 0.633 0.000 18 11 no 0.039 0 0
1 43 PRO QG 135 no 90.0 99.8 0.085 0.085 0.000 4 1 no 0.028 0 0
1 44 PRO QB 156 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 44 PRO QG 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 PRO QB 68 no 100.0 100.0 0.158 0.158 0.000 13 3 no 0.025 0 0
1 45 PRO QD 56 no 100.0 99.9 3.004 3.007 0.003 15 6 no 0.078 0 0
1 45 PRO QG 101 no 75.0 100.0 0.007 0.007 0.000 10 2 no 0.000 0 0
1 46 LYS QB 75 no 100.0 89.9 4.929 5.482 0.553 13 6 yes 2.116 1 1
1 46 LYS QD 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LYS QE 129 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 46 LYS QG 39 no 100.0 99.4 0.459 0.461 0.003 17 7 no 0.000 0 0
1 47 LEU QB 57 no 100.0 100.0 1.843 1.844 0.000 15 8 no 0.055 0 0
1 47 LEU QD 8 no 100.0 98.8 11.341 11.479 0.138 38 20 yes 1.659 1 1
1 48 PHE QB 65 no 100.0 100.0 0.454 0.454 0.000 14 7 no 0.000 0 0
1 48 PHE QD 23 no 95.0 94.0 58.077 61.813 3.736 19 10 yes 4.074 14 15
1 48 PHE QE 123 no 95.0 94.8 27.211 28.710 1.500 7 4 yes 2.935 5 5
1 49 TRP QB 29 no 100.0 99.7 0.078 0.078 0.000 18 6 no 0.045 0 0
1 50 LYS QB 21 no 100.0 100.0 4.662 4.663 0.002 19 2 no 0.087 0 0
1 50 LYS QG 79 no 95.0 100.0 0.678 0.678 0.000 12 0 no 0.032 0 0
1 51 ARG QB 111 no 100.0 99.7 0.293 0.294 0.001 9 5 no 0.096 0 0
1 51 ARG QG 88 no 100.0 100.0 1.922 1.922 0.000 12 7 no 0.055 0 0
1 52 ASN QB 77 no 85.0 99.9 0.948 0.949 0.001 13 8 no 0.096 0 0
1 52 ASN QD 89 no 70.0 99.6 0.595 0.597 0.002 12 8 no 0.099 0 0
1 53 ASN QB 118 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 53 ASN QD 155 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 54 GLU QB 132 no 100.0 100.0 0.135 0.135 0.000 5 2 no 0.000 0 0
1 54 GLU QG 93 no 80.0 100.0 0.271 0.271 0.000 11 4 no 0.000 0 0
1 55 MET QB 115 no 85.0 100.0 0.733 0.733 0.000 8 2 no 0.018 0 0
1 55 MET QG 117 no 85.0 62.9 2.406 3.827 1.421 8 4 no 0.043 0 0
1 56 VAL QG 3 no 100.0 100.0 14.962 14.963 0.002 45 16 no 0.106 0 0
1 57 GLN QB 112 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 57 GLN QG 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 58 PHE QB 107 no 100.0 100.0 0.092 0.092 0.000 9 3 no 0.000 0 0
1 58 PHE QD 81 no 100.0 100.0 19.786 19.787 0.000 12 4 no 0.029 0 0
1 58 PHE QE 66 no 100.0 100.0 14.753 14.753 0.000 14 10 no 0.000 0 0
1 59 ASN QB 127 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 59 ASN QD 91 no 70.0 99.3 0.118 0.119 0.001 11 2 no 0.084 0 0
1 61 ASP QB 120 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 62 ARG QB 131 no 100.0 100.0 0.797 0.797 0.000 5 2 no 0.043 0 0
1 63 ILE QG 80 no 100.0 100.0 0.899 0.899 0.000 12 2 no 0.020 0 0
1 64 SER QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 14 7 no 0.000 0 0
1 65 LEU QD 9 no 100.0 100.0 7.990 7.990 0.000 37 15 no 0.000 0 0
1 66 TYR QB 114 no 100.0 95.0 0.116 0.122 0.006 8 2 no 0.076 0 0
1 66 TYR QD 44 yes 90.0 90.0 30.789 34.213 3.424 16 4 yes 2.638 19 23
1 66 TYR QE 92 yes 90.0 89.0 28.804 32.355 3.551 11 4 yes 2.755 12 16
1 67 GLN QB 38 no 100.0 100.0 0.577 0.577 0.000 17 7 no 0.066 0 0
1 67 GLN QE 42 no 95.0 99.5 0.412 0.414 0.002 17 10 no 0.085 0 0
1 67 GLN QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ASP QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 ASN QD 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 71 GLY QA 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 ARG QB 78 no 100.0 100.0 0.495 0.495 0.000 12 0 no 0.000 0 0
1 72 ARG QG 63 no 100.0 85.3 6.257 7.336 1.080 14 7 yes 1.838 1 1
1 73 VAL QG 6 no 100.0 100.0 13.234 13.235 0.001 39 15 no 0.085 0 0
1 75 LEU QB 87 no 40.0 100.0 0.018 0.018 0.000 12 7 no 0.000 0 0
1 75 LEU QD 2 no 100.0 100.0 16.497 16.497 0.000 54 26 no 0.021 0 0
1 76 LEU QB 31 no 100.0 31.9 3.280 10.289 7.009 18 9 yes 3.148 2 2
1 76 LEU QD 20 no 100.0 42.6 7.289 17.097 9.808 20 8 yes 1.945 8 8
1 77 ILE QG 83 no 100.0 100.0 1.689 1.689 0.000 12 5 no 0.042 0 0
1 78 LYS QB 113 no 90.0 100.0 0.024 0.024 0.000 8 2 no 0.000 0 0
1 78 LYS QE 97 no 65.0 100.0 0.234 0.234 0.000 11 8 no 0.016 0 0
1 78 LYS QG 74 no 100.0 100.0 0.545 0.545 0.000 13 6 no 0.039 0 0
1 79 ASP QB 73 no 80.0 99.9 0.172 0.172 0.000 13 6 no 0.043 0 0
1 80 VAL QG 10 no 100.0 99.7 9.403 9.432 0.029 35 7 no 0.227 0 0
1 81 ASN QB 32 no 100.0 99.9 1.579 1.580 0.001 18 10 no 0.088 0 0
1 81 ASN QD 48 no 80.0 89.7 0.066 0.074 0.008 16 6 no 0.220 0 0
1 82 LYS QB 110 no 100.0 100.0 0.995 0.995 0.000 9 5 no 0.000 0 0
1 82 LYS QD 61 no 100.0 99.8 2.059 2.063 0.004 14 5 no 0.120 0 0
1 82 LYS QE 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 LYS QG 28 no 100.0 100.0 1.839 1.839 0.001 18 6 no 0.071 0 0
1 83 LYS QB 96 no 100.0 99.9 2.588 2.589 0.001 11 8 no 0.101 0 0
1 83 LYS QD 154 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 83 LYS QE 138 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 83 LYS QG 126 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 84 ASP QB 62 no 100.0 97.7 1.180 1.207 0.027 14 6 no 0.227 0 0
1 86 GLY QA 52 no 100.0 99.5 0.286 0.287 0.002 16 9 no 0.099 0 0
1 87 TRP QB 125 no 100.0 100.0 0.367 0.367 0.000 6 1 no 0.000 0 0
1 88 TYR QB 43 no 30.0 87.8 0.001 0.002 0.000 16 4 no 0.057 0 0
1 88 TYR QD 40 no 100.0 100.0 26.187 26.187 0.000 17 8 no 0.031 0 0
1 88 TYR QE 16 no 100.0 100.0 76.022 76.022 0.000 24 13 no 0.008 0 0
1 90 VAL QG 5 no 100.0 100.0 25.114 25.114 0.000 39 10 no 0.055 0 0
1 91 SER QB 30 no 100.0 77.2 0.624 0.809 0.185 18 7 no 0.000 0 0
1 93 VAL QG 53 no 100.0 97.2 9.482 9.756 0.274 15 4 yes 1.600 1 1
1 94 ASN QB 100 no 40.0 100.0 0.009 0.009 0.000 10 2 no 0.000 0 0
1 94 ASN QD 47 no 100.0 0.0 0.000 0.002 0.002 16 6 no 0.101 0 0
1 95 GLU QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 GLU QG 46 no 95.0 100.0 0.427 0.427 0.000 16 5 no 0.000 0 0
1 97 GLY QA 70 no 100.0 100.0 0.270 0.270 0.000 13 4 no 0.000 0 0
1 98 VAL QG 26 no 100.0 100.0 6.655 6.655 0.000 18 4 no 0.000 0 0
1 101 CYS QB 137 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 102 ASN QB 98 no 90.0 99.2 0.035 0.035 0.000 10 1 no 0.035 0 0
1 102 ASN QD 140 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.016 0 0
1 104 ARG QB 18 no 100.0 100.0 0.498 0.498 0.000 22 8 no 0.002 0 0
1 104 ARG QD 27 no 100.0 100.0 0.522 0.522 0.000 18 5 no 0.051 0 0
1 104 ARG QG 67 no 100.0 99.9 0.779 0.779 0.000 13 1 no 0.079 0 0
1 105 LEU QB 50 no 100.0 100.0 0.421 0.421 0.000 16 7 no 0.008 0 0
1 105 LEU QD 7 no 100.0 100.0 20.648 20.648 0.000 38 20 no 0.000 0 0
1 106 ASP QB 55 no 100.0 99.5 0.277 0.279 0.001 15 6 no 0.069 0 0
1 107 VAL QG 1 no 100.0 100.0 31.169 31.169 0.000 55 19 no 0.034 0 0
1 110 ARG QB 95 no 80.0 99.7 0.729 0.731 0.002 11 8 no 0.158 0 0
1 110 ARG QG 103 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.137 0 0
1 111 PRO QB 128 no 95.0 100.0 0.957 0.957 0.000 6 3 no 0.056 0 0
1 111 PRO QD 34 no 80.0 97.7 0.114 0.117 0.003 18 12 no 0.158 0 0
1 111 PRO QG 130 no 80.0 99.9 0.158 0.158 0.000 5 1 no 0.039 0 0
1 112 ASN QB 136 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.016 0 0
1 113 GLN QB 124 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 113 GLN QG 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
stop_
save_
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