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 |
|
|
609202 |
5kph   |
30129 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5kph
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 139
_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 0.180
_Stereo_assign_list.Total_e_high_states 214.289
_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 4 GLU QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 GLU QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLU QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 6 GLU QG 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 GLU QB 90 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.048 0 0
1 7 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 8 LYS QB 53 no 100.0 100.0 0.588 0.588 0.000 11 2 no 0.000 0 0
1 8 LYS QD 40 no 90.0 98.6 0.474 0.480 0.007 14 3 no 0.206 0 0
1 8 LYS QE 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 LYS QG 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ARG QD 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 9 ARG QG 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 GLN QB 17 no 100.0 100.0 0.210 0.210 0.000 23 9 no 0.000 0 0
1 10 GLN QE 51 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.018 0 0
1 10 GLN QG 63 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 11 VAL QG 1 no 100.0 99.9 10.045 10.051 0.006 72 24 no 0.135 0 0
1 12 LYS QB 30 no 100.0 100.0 1.084 1.084 0.000 17 6 no 0.000 0 0
1 12 LYS QD 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 LYS QE 94 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 12 LYS QG 36 no 100.0 100.0 1.094 1.095 0.000 15 5 no 0.064 0 0
1 13 GLN QB 55 no 100.0 100.0 0.043 0.043 0.000 11 4 no 0.000 0 0
1 13 GLN QE 74 no 100.0 99.9 1.477 1.478 0.001 8 4 no 0.135 0 0
1 13 GLN QG 33 no 100.0 99.9 1.222 1.223 0.001 16 8 no 0.128 0 0
1 14 VAL QG 9 no 100.0 99.9 5.232 5.236 0.004 26 7 no 0.128 0 0
1 16 LYS QB 10 no 100.0 99.3 2.388 2.404 0.017 26 12 no 0.238 0 0
1 16 LYS QD 93 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 16 LYS QE 48 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.016 0 0
1 16 LYS QG 32 no 100.0 99.5 1.364 1.371 0.007 16 4 no 0.209 0 0
1 17 GLU QB 60 no 100.0 100.0 0.478 0.478 0.000 10 3 no 0.000 0 0
1 17 GLU QG 69 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.117 0 0
1 18 LYS QB 22 no 100.0 99.9 0.767 0.767 0.000 20 5 no 0.068 0 0
1 18 LYS QD 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LYS QE 50 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 18 LYS QG 24 no 100.0 99.7 0.291 0.292 0.001 20 7 no 0.088 0 0
1 19 LEU QB 49 no 100.0 100.0 0.704 0.704 0.000 12 5 no 0.000 0 0
1 19 LEU QD 2 no 100.0 100.0 7.653 7.655 0.002 64 41 no 0.138 0 0
1 20 LEU QB 19 no 100.0 99.9 0.550 0.551 0.001 22 7 no 0.121 0 0
1 20 LEU QD 31 no 100.0 100.0 9.427 9.431 0.004 17 7 no 0.129 0 0
1 21 GLU QB 54 no 100.0 99.7 0.269 0.270 0.001 11 4 no 0.121 0 0
1 21 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 22 GLN QB 38 no 40.0 100.0 0.005 0.005 0.000 15 8 no 0.000 0 0
1 22 GLN QE 65 no 100.0 0.0 0.000 0.001 0.001 10 6 no 0.114 0 0
1 22 GLN QG 58 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 23 SER QB 20 no 100.0 99.3 0.300 0.302 0.002 22 14 no 0.138 0 0
1 24 PRO QB 95 no 100.0 99.9 0.739 0.740 0.001 5 2 no 0.078 0 0
1 24 PRO QD 67 no 100.0 100.0 1.201 1.202 0.000 9 1 no 0.068 0 0
1 24 PRO QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 ASN QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ASN QD 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 27 LYS QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 LYS QD 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 LYS QE 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 27 LYS QG 108 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.172 0 0
1 28 VAL QG 44 no 100.0 100.0 2.808 2.809 0.000 13 2 no 0.071 0 0
1 29 GLN QE 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 VAL QG 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ARG QB 12 no 100.0 100.0 1.029 1.029 0.000 25 9 no 0.000 0 0
1 31 ARG QD 62 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 31 ARG QG 89 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 32 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.047 0 0
1 32 ARG QD 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 32 ARG QG 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 VAL QG 27 no 100.0 100.0 1.971 1.971 0.000 18 3 no 0.048 0 0
1 34 GLN QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLN QE 130 no 100.0 0.0 0.000 0.022 0.022 2 0 no 0.664 0 1
1 34 GLN QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 12 10 no 0.000 0 0
1 35 LYS QD 92 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 35 LYS QE 42 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.066 0 0
1 35 LYS QG 139 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.027 0 0
1 36 GLN QB 82 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.115 0 0
1 36 GLN QE 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLN QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 ASN QB 118 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.013 0 0
1 38 ASN QD 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ILE QG 11 no 100.0 99.8 1.122 1.125 0.002 25 9 no 0.119 0 0
1 41 ARG QB 45 no 100.0 100.0 0.114 0.114 0.000 13 4 no 0.000 0 0
1 41 ARG QD 57 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 41 ARG QG 37 no 100.0 99.8 1.226 1.229 0.002 15 6 no 0.149 0 0
1 42 VAL QG 14 no 100.0 99.7 6.918 6.940 0.022 24 5 no 0.229 0 0
1 43 GLU QB 26 no 95.0 97.6 0.167 0.171 0.004 18 3 no 0.146 0 0
1 44 LEU QB 25 no 95.0 100.0 0.785 0.785 0.000 20 11 no 0.000 0 0
1 44 LEU QD 3 no 100.0 100.0 9.827 9.827 0.000 47 14 no 0.005 0 0
1 45 GLU QB 47 no 90.0 100.0 0.315 0.315 0.000 12 2 no 0.000 0 0
1 45 GLU QG 81 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.113 0 0
1 46 LEU QB 21 no 40.0 97.5 0.194 0.199 0.005 22 15 no 0.190 0 0
1 46 LEU QD 4 no 100.0 100.0 3.193 3.193 0.000 34 19 no 0.060 0 0
1 47 ARG QB 73 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 47 ARG QD 72 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 47 ARG QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 ASN QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ASN QD 102 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.149 0 0
1 51 LYS QD 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 LYS QE 79 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.071 0 0
1 51 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 52 LYS QD 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LYS QE 70 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.084 0 0
1 52 LYS QG 78 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.154 0 0
1 53 GLU QB 46 no 25.0 98.2 0.220 0.224 0.004 13 6 no 0.156 0 0
1 53 GLU QG 117 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 54 ASN QB 34 no 95.0 98.3 0.136 0.138 0.002 15 0 no 0.219 0 0
1 54 ASN QD 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 TYR QB 8 no 100.0 100.0 0.400 0.400 0.000 28 15 no 0.000 0 0
1 55 TYR QD 7 no 100.0 100.0 52.708 52.713 0.005 32 12 no 0.180 0 0
1 55 TYR QE 6 no 100.0 100.0 57.824 57.834 0.010 33 18 no 0.190 0 0
1 57 VAL QG 15 no 100.0 100.0 3.885 3.885 0.000 23 5 no 0.055 0 0
1 58 GLU QB 86 no 45.0 100.0 0.081 0.081 0.000 6 1 no 0.000 0 0
1 58 GLU QG 29 no 90.0 99.8 0.268 0.268 0.000 17 6 no 0.049 0 0
1 59 VAL QG 5 no 100.0 99.8 9.362 9.379 0.017 33 8 no 0.229 0 0
1 60 GLU QB 56 no 100.0 100.0 1.655 1.655 0.000 10 1 no 0.031 0 0
1 60 GLU QG 28 no 100.0 100.0 0.228 0.228 0.000 18 6 no 0.013 0 0
1 61 ARG QB 23 no 100.0 100.0 0.612 0.612 0.000 20 6 no 0.000 0 0
1 61 ARG QD 18 no 100.0 99.7 2.682 2.689 0.007 22 3 no 0.151 0 0
1 61 ARG QG 66 no 90.0 99.9 1.475 1.477 0.002 9 0 no 0.096 0 0
1 62 GLN QB 41 no 100.0 0.0 0.000 0.005 0.005 14 4 no 0.139 0 0
1 62 GLN QE 91 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 62 GLN QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLY QA 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ASN QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 TRP QB 16 no 100.0 100.0 0.257 0.257 0.000 23 9 no 0.000 0 0
1 68 VAL QG 13 no 100.0 100.0 4.673 4.674 0.001 25 10 no 0.088 0 0
1 69 LYS QB 35 no 100.0 99.6 0.337 0.339 0.002 15 3 no 0.105 0 0
1 69 LYS QD 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 LYS QE 87 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 69 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 ARG QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ARG QD 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 ILE QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 ARG QB 43 no 60.0 100.0 0.029 0.029 0.000 14 7 no 0.000 0 0
1 73 ARG QD 64 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 73 ARG QG 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 VAL QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 LEU QB 119 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 78 LEU QD 61 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.030 0 0
1 79 GLU QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLU QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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