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 |
|
|
446564 |
2kms   |
16439 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kms
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 119
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.019
_Stereo_assign_list.Total_e_high_states 245.224
_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 CYS QB 21 no 100.0 99.9 5.714 5.720 0.006 20 8 no 0.140 0 0
1 3 GLY QA 67 no 0.0 0.0 0.000 0.004 0.004 10 4 no 0.140 0 0
1 4 ASP QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 6 PRO QB 72 no 100.0 99.9 0.465 0.466 0.001 9 4 no 0.052 0 0
1 6 PRO QD 12 no 100.0 99.8 0.557 0.558 0.001 22 3 no 0.046 0 0
1 6 PRO QG 25 no 100.0 100.0 3.311 3.312 0.002 19 6 no 0.063 0 0
1 7 GLU QG 59 no 100.0 100.0 4.206 4.207 0.001 10 0 no 0.068 0 0
1 8 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.041 0 0
1 8 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 20 12 no 0.006 0 0
1 9 GLU QB 98 no 100.0 100.0 1.671 1.672 0.000 5 1 no 0.045 0 0
1 9 GLU QG 27 no 100.0 100.0 1.757 1.757 0.000 18 2 no 0.031 0 0
1 10 HIS QB 51 no 100.0 99.9 2.162 2.163 0.001 12 1 no 0.077 0 0
1 11 GLY QA 93 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.058 0 0
1 12 TRP QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 GLN QB 63 no 100.0 100.0 4.359 4.360 0.001 10 1 no 0.043 0 0
1 15 LEU QD 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 SER QB 58 no 0.0 0.0 0.000 0.007 0.007 10 0 no 0.143 0 0
1 18 PRO QB 77 no 100.0 99.5 1.072 1.078 0.006 8 1 no 0.092 0 0
1 18 PRO QG 107 no 100.0 100.0 0.639 0.639 0.000 3 0 no 0.041 0 0
1 19 PRO QB 55 no 100.0 99.7 4.574 4.586 0.011 11 1 no 0.132 0 0
1 20 TYR QB 18 no 100.0 99.8 5.702 5.714 0.012 20 4 no 0.095 0 0
1 21 TYR QB 56 no 100.0 99.9 1.272 1.273 0.001 11 2 no 0.068 0 0
1 22 TYR QB 73 no 100.0 100.0 1.969 1.970 0.001 9 5 no 0.053 0 0
1 23 GLY QA 80 no 100.0 99.8 1.254 1.256 0.002 7 3 no 0.077 0 0
1 24 ASP QB 24 no 100.0 99.8 2.980 2.986 0.005 19 5 no 0.111 0 0
1 25 SER QB 23 no 100.0 99.8 4.521 4.530 0.009 19 2 no 0.111 0 0
1 26 VAL QG 4 no 100.0 100.0 39.076 39.083 0.008 32 4 no 0.106 0 0
1 27 GLU QB 106 no 100.0 100.0 1.676 1.677 0.001 3 0 no 0.062 0 0
1 29 ASN QB 70 no 100.0 98.6 0.483 0.490 0.007 9 0 no 0.239 0 0
1 29 ASN QD 69 no 100.0 99.3 3.497 3.522 0.025 9 0 no 0.194 0 0
1 30 CYS QB 40 no 100.0 98.0 1.536 1.567 0.031 15 2 no 0.170 0 0
1 31 SER QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 33 SER QB 92 no 100.0 98.6 1.542 1.564 0.022 6 0 no 0.175 0 0
1 34 PHE QB 39 no 100.0 99.9 4.029 4.031 0.002 15 2 no 0.079 0 0
1 37 ILE QG 48 no 100.0 100.0 4.492 4.492 0.000 13 2 no 0.039 0 0
1 38 GLY QA 91 no 100.0 99.9 1.592 1.593 0.001 6 0 no 0.098 0 0
1 39 HIS QB 90 no 100.0 0.0 0.000 0.022 0.022 6 0 no 0.256 0 0
1 40 ARG QB 96 no 100.0 100.0 1.584 1.584 0.000 5 0 no 0.042 0 0
1 44 CYS QB 8 no 100.0 99.9 8.371 8.379 0.008 25 4 no 0.143 0 0
1 46 HIS QB 47 no 100.0 99.9 3.845 3.847 0.002 13 1 no 0.081 0 0
1 47 GLY QA 46 no 100.0 99.8 3.425 3.431 0.006 13 1 no 0.308 0 0
1 48 VAL QG 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 TRP QB 5 no 100.0 99.9 7.533 7.541 0.009 31 5 no 0.143 0 0
1 51 GLN QB 88 no 100.0 100.0 0.504 0.504 0.000 6 0 no 0.000 0 0
1 51 GLN QE 95 no 100.0 99.9 1.174 1.176 0.001 5 0 no 0.088 0 0
1 51 GLN QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.075 0 0
1 52 LEU QD 29 no 100.0 0.0 0.000 0.001 0.001 18 8 no 0.086 0 0
1 53 PRO QB 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0
1 53 PRO QD 14 no 100.0 99.8 0.402 0.402 0.001 22 4 no 0.060 0 0
1 53 PRO QG 28 no 100.0 99.9 3.798 3.801 0.003 18 4 no 0.072 0 0
1 54 GLN QB 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 GLN QE 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 54 GLN QG 76 no 100.0 100.0 1.528 1.528 0.000 8 0 no 0.039 0 0
1 55 CYS QB 64 no 100.0 100.0 2.407 2.407 0.000 10 2 no 0.009 0 0
1 56 VAL QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 LYS QB 62 no 100.0 99.6 1.104 1.108 0.004 10 1 no 0.094 0 0
1 60 LYS QD 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 60 LYS QG 61 no 100.0 95.1 0.403 0.423 0.021 10 1 no 0.208 0 0
1 61 LEU QB 9 no 100.0 98.4 2.165 2.201 0.036 25 12 no 0.246 0 0
1 61 LEU QD 1 no 90.0 0.0 0.000 0.025 0.025 46 14 no 0.235 0 0
1 62 LYS QB 35 no 100.0 99.0 0.575 0.581 0.006 16 4 no 0.114 0 0
1 63 LYS QB 79 no 100.0 99.6 0.334 0.335 0.001 7 1 no 0.080 0 0
1 64 CYS QB 13 no 100.0 99.7 6.155 6.173 0.018 22 4 no 0.176 0 0
1 65 LYS QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ASN QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ILE QG 38 no 100.0 99.2 0.747 0.753 0.006 15 2 no 0.131 0 0
1 72 LEU QB 42 no 100.0 100.0 3.045 3.045 0.000 14 3 no 0.041 0 0
1 72 LEU QD 34 no 0.0 0.0 0.000 0.001 0.001 16 4 no 0.057 0 0
1 73 GLU QB 60 no 100.0 100.0 1.513 1.513 0.000 10 1 no 0.070 0 0
1 73 GLU QG 11 no 100.0 100.0 3.061 3.062 0.001 23 1 no 0.071 0 0
1 74 GLU QB 112 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 74 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 75 HIS QB 71 no 95.0 99.3 1.417 1.427 0.010 9 4 no 0.291 0 0
1 76 LEU QB 19 no 100.0 99.4 1.542 1.552 0.010 20 5 no 0.146 0 0
1 76 LEU QD 37 no 100.0 0.0 0.000 0.011 0.011 16 8 no 0.291 0 0
1 77 LYS QB 84 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.064 0 0
1 77 LYS QG 83 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.245 0 0
1 78 ASN QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 LYS QB 30 no 100.0 99.7 3.407 3.416 0.009 17 0 no 0.157 0 0
1 80 LYS QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 GLU QB 97 no 100.0 99.5 1.097 1.103 0.006 5 1 no 0.222 0 0
1 82 PHE QB 17 no 100.0 100.0 4.636 4.636 0.000 20 4 no 0.030 0 0
1 84 HIS QB 36 no 100.0 0.0 0.000 0.005 0.005 16 8 no 0.123 0 0
1 85 ASN QB 75 no 100.0 99.7 2.695 2.704 0.009 8 0 no 0.132 0 0
1 85 ASN QD 109 no 100.0 99.5 1.053 1.058 0.006 2 0 no 0.170 0 0
1 87 ASN QB 74 no 100.0 99.9 0.764 0.764 0.001 8 0 no 0.045 0 0
1 87 ASN QD 33 no 100.0 99.8 1.096 1.098 0.002 16 4 no 0.062 0 0
1 88 ILE QG 6 no 100.0 100.0 6.298 6.299 0.000 27 1 no 0.041 0 0
1 89 ARG QD 82 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.207 0 0
1 90 TYR QB 2 no 100.0 99.7 4.683 4.699 0.016 34 4 no 0.152 0 0
1 91 ARG QB 20 no 100.0 99.9 4.468 4.470 0.003 20 6 no 0.064 0 0
1 91 ARG QD 45 no 0.0 0.0 0.000 0.001 0.001 14 4 no 0.079 0 0
1 91 ARG QG 31 no 100.0 99.8 5.150 5.159 0.009 17 1 no 0.117 0 0
1 92 CYS QB 16 no 100.0 99.4 1.282 1.290 0.008 21 10 no 0.165 0 0
1 94 GLY QA 105 no 100.0 0.0 0.000 0.005 0.005 4 2 no 0.164 0 0
1 95 LYS QB 26 no 100.0 99.8 3.711 3.719 0.007 19 8 no 0.165 0 0
1 95 LYS QD 53 no 100.0 99.6 0.634 0.636 0.002 12 6 no 0.090 0 0
1 97 GLY QA 99 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.087 0 0
1 98 TRP QB 15 no 100.0 99.9 3.398 3.401 0.002 21 1 no 0.080 0 0
1 100 HIS QB 49 no 100.0 99.9 4.486 4.489 0.003 12 0 no 0.086 0 0
1 102 VAL QG 44 no 100.0 0.0 0.000 0.002 0.002 14 4 no 0.200 0 0
1 103 CYS QB 3 no 100.0 99.4 3.684 3.707 0.023 33 5 no 0.196 0 0
1 104 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.018 0 0
1 105 ASN QB 52 no 100.0 0.0 0.000 0.005 0.005 12 4 no 0.115 0 0
1 105 ASN QD 10 no 100.0 89.7 3.872 4.317 0.445 24 8 yes 1.980 3 3
1 106 GLY QA 94 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.114 0 0
1 107 ARG QB 57 no 100.0 99.6 3.503 3.517 0.014 11 3 no 0.115 0 0
1 107 ARG QD 104 no 100.0 0.0 0.000 0.003 0.003 4 2 no 0.102 0 0
1 107 ARG QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 TRP QB 7 no 100.0 99.9 7.531 7.540 0.009 25 2 no 0.115 0 0
1 109 ASP QB 43 no 0.0 0.0 0.000 0.011 0.011 14 4 no 0.195 0 0
1 110 PRO QB 81 no 100.0 99.9 1.991 1.992 0.002 6 0 no 0.069 0 0
1 110 PRO QD 50 no 100.0 100.0 6.553 6.555 0.001 12 1 no 0.043 0 0
1 110 PRO QG 54 no 100.0 100.0 2.024 2.024 0.000 11 0 no 0.021 0 0
1 112 VAL QG 32 no 100.0 0.0 0.000 0.011 0.011 16 0 no 0.199 0 0
1 113 ASN QB 68 no 100.0 99.7 0.480 0.481 0.001 9 0 no 0.121 0 0
1 113 ASN QD 78 no 100.0 99.8 1.230 1.232 0.003 7 1 no 0.108 0 0
1 114 CYS QB 41 no 100.0 99.7 1.737 1.742 0.004 14 1 no 0.108 0 0
stop_
save_
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