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 |
|
|
430201 |
2jnt   |
6943 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jnt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 133
_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 10
_Stereo_assign_list.Total_e_low_states 0.416
_Stereo_assign_list.Total_e_high_states 65.021
_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 3 ASP QB 133 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 4 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 4 LYS QD 125 no 10.0 99.9 0.088 0.088 0.000 1 0 no 0.025 0 0
1 5 TYR QB 35 no 100.0 100.0 0.015 0.015 0.000 9 2 no 0.188 0 0
1 5 TYR QD 123 no 100.0 100.0 1.106 1.106 0.000 2 2 no 0.000 0 0
1 5 TYR QE 132 no 100.0 100.0 1.105 1.105 0.000 1 1 no 0.000 0 0
1 6 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 8 ILE QG 9 no 100.0 99.4 0.667 0.671 0.004 14 0 no 0.120 0 0
1 9 ASN QB 3 no 80.0 96.6 0.077 0.080 0.003 19 7 no 0.102 0 0
1 9 ASN QD 2 no 70.0 84.9 0.458 0.540 0.081 20 12 no 0.379 0 0
1 10 LEU QB 4 no 90.0 99.5 0.802 0.805 0.004 18 9 no 0.081 0 0
1 10 LEU QD 28 no 60.0 97.4 0.078 0.080 0.002 10 6 no 0.085 0 0
1 11 GLN QB 40 no 100.0 100.0 0.001 0.001 0.000 9 3 no 0.084 0 0
1 11 GLN QE 10 no 70.0 96.3 0.533 0.554 0.020 14 7 no 0.144 0 0
1 12 GLU QB 25 no 40.0 85.6 0.007 0.008 0.001 10 3 no 0.095 0 0
1 13 ILE QG 39 no 100.0 99.8 1.078 1.080 0.002 9 3 no 0.095 0 0
1 14 LEU QB 6 no 100.0 0.0 0.000 0.000 0.000 17 9 no 0.000 0 0
1 14 LEU QD 5 no 60.0 98.1 0.156 0.159 0.003 17 7 no 0.095 0 0
1 15 GLU QB 77 no 100.0 99.7 2.776 2.785 0.008 6 2 no 0.161 0 0
1 16 ASN QB 20 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 16 ASN QD 11 no 100.0 99.8 2.271 2.275 0.004 14 10 no 0.096 0 0
1 17 LYS QB 19 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 17 LYS QD 111 no 30.0 98.3 0.074 0.075 0.001 3 1 no 0.077 0 0
1 17 LYS QE 131 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 17 LYS QG 44 no 100.0 100.0 3.036 3.037 0.001 9 6 no 0.054 0 0
1 18 ARG QB 95 no 100.0 100.0 2.118 2.118 0.000 4 1 no 0.043 0 0
1 18 ARG QD 122 no 100.0 96.5 0.850 0.881 0.031 2 1 no 0.379 0 0
1 19 LEU QB 67 no 90.0 100.0 0.131 0.131 0.000 7 3 no 0.000 0 0
1 19 LEU QD 17 no 100.0 99.9 3.341 3.343 0.002 11 4 no 0.095 0 0
1 20 LEU QB 85 no 100.0 99.9 2.103 2.104 0.001 5 1 no 0.072 0 0
1 20 LEU QD 18 no 70.0 99.5 0.716 0.719 0.003 11 5 no 0.085 0 0
1 21 GLU QB 29 no 100.0 100.0 0.005 0.005 0.000 10 8 no 0.088 0 0
1 21 GLU QG 21 no 80.0 40.4 0.000 0.001 0.000 11 6 no 0.054 0 0
1 22 SER QB 73 no 40.0 76.5 0.021 0.027 0.006 6 1 no 0.112 0 0
1 23 TYR QB 16 no 100.0 98.2 2.754 2.804 0.050 11 3 no 0.288 0 0
1 23 TYR QD 130 no 100.0 100.0 1.041 1.041 0.000 1 1 no 0.000 0 0
1 23 TYR QE 129 no 100.0 100.0 1.112 1.112 0.000 1 1 no 0.000 0 0
1 25 ASP QB 7 no 90.0 99.5 0.052 0.052 0.000 16 1 no 0.026 0 0
1 26 CYS QB 46 no 90.0 99.7 1.132 1.136 0.004 8 1 no 0.136 0 0
1 27 VAL QG 32 no 100.0 100.0 3.875 3.876 0.001 9 1 no 0.077 0 0
1 28 LEU QB 57 no 100.0 100.0 0.001 0.001 0.000 8 5 no 0.077 0 0
1 28 LEU QD 80 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 29 GLY QA 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 LYS QB 15 no 100.0 100.0 0.002 0.002 0.000 12 4 no 0.065 0 0
1 30 LYS QG 8 no 100.0 99.9 4.501 4.505 0.003 15 4 no 0.100 0 0
1 31 GLY QA 34 no 100.0 100.0 0.000 0.000 0.000 9 2 no 0.026 0 0
1 32 LYS QG 110 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 33 CYS QB 52 no 100.0 97.8 1.447 1.479 0.032 8 3 no 0.379 0 0
1 35 PRO QB 121 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 35 PRO QG 128 no 70.0 98.1 0.131 0.133 0.003 1 1 no 0.123 0 0
1 36 GLU QB 113 no 100.0 100.0 0.003 0.003 0.000 3 2 no 0.123 0 0
1 36 GLU QG 76 no 50.0 99.9 1.023 1.024 0.001 6 2 no 0.101 0 0
1 37 GLY QA 60 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.011 0 0
1 38 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 38 LYS QD 99 no 90.0 40.1 0.001 0.001 0.001 4 2 no 0.100 0 0
1 38 LYS QG 38 no 20.0 98.8 0.184 0.186 0.002 9 3 no 0.091 0 0
1 39 GLU QB 87 no 60.0 99.9 1.086 1.088 0.001 5 2 no 0.092 0 0
1 39 GLU QG 56 no 80.0 99.4 0.390 0.392 0.002 8 5 no 0.089 0 0
1 40 LEU QB 66 no 100.0 100.0 0.016 0.016 0.000 7 3 no 0.180 0 0
1 40 LEU QD 42 no 50.0 100.0 0.092 0.092 0.000 9 4 no 0.000 0 0
1 41 LYS QD 37 no 80.0 99.3 0.168 0.169 0.001 9 3 no 0.062 0 0
1 41 LYS QG 41 no 90.0 94.3 0.115 0.122 0.007 9 4 no 0.136 0 0
1 42 ASP QB 94 no 70.0 99.8 0.439 0.440 0.001 4 1 no 0.092 0 0
1 43 HIS QB 71 no 100.0 100.0 2.786 2.787 0.000 6 0 no 0.047 0 0
1 44 LEU QB 86 no 100.0 100.0 0.000 0.000 0.000 5 2 no 0.022 0 0
1 44 LEU QD 84 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 45 GLN QE 65 no 100.0 99.0 2.157 2.178 0.021 7 3 no 0.154 0 0
1 46 GLU QB 24 no 100.0 77.2 0.003 0.004 0.001 10 3 no 0.160 0 0
1 48 LEU QB 75 no 70.0 98.8 0.030 0.030 0.000 6 2 no 0.053 0 0
1 48 LEU QD 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLU QB 104 no 10.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 49 GLU QG 83 no 70.0 99.7 0.365 0.366 0.001 5 1 no 0.067 0 0
1 52 CYS QB 82 no 20.0 100.0 0.103 0.103 0.000 5 1 no 0.009 0 0
1 53 GLU QB 49 no 20.0 12.3 0.000 0.001 0.001 8 2 no 0.057 0 0
1 54 LYS QG 59 no 50.0 99.8 0.131 0.131 0.000 7 0 no 0.033 0 0
1 55 CYS QB 31 no 90.0 99.0 0.636 0.642 0.006 9 1 no 0.118 0 0
1 57 GLU QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 GLU QG 48 no 50.0 100.0 0.219 0.219 0.000 8 2 no 0.000 0 0
1 59 GLN QB 109 no 80.0 99.8 0.041 0.041 0.000 3 1 no 0.029 0 0
1 59 GLN QE 58 no 90.0 94.7 0.028 0.030 0.002 8 6 no 0.094 0 0
1 59 GLN QG 114 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 60 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 60 GLU QG 43 no 30.0 98.3 0.341 0.347 0.006 9 5 no 0.177 0 0
1 64 GLU QG 55 no 60.0 90.2 0.041 0.046 0.004 8 5 no 0.139 0 0
1 66 SER QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ILE QG 33 no 100.0 100.0 1.160 1.160 0.000 9 2 no 0.040 0 0
1 68 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 TYR QB 74 no 50.0 56.4 0.011 0.019 0.008 6 2 no 0.161 0 0
1 69 TYR QD 100 no 100.0 100.0 0.289 0.289 0.000 4 4 no 0.000 0 0
1 69 TYR QE 127 no 100.0 100.0 0.287 0.287 0.000 1 1 no 0.000 0 0
1 70 LEU QB 81 no 70.0 100.0 0.059 0.059 0.000 5 1 no 0.005 0 0
1 70 LEU QD 12 no 100.0 100.0 1.216 1.216 0.000 13 2 no 0.028 0 0
1 72 LYS QG 63 no 100.0 99.3 1.201 1.209 0.008 7 1 no 0.203 0 0
1 73 ASN QD 27 no 60.0 68.6 0.072 0.105 0.033 10 5 no 0.379 0 0
1 75 LEU QD 62 no 10.0 97.8 0.008 0.008 0.000 7 1 no 0.042 0 0
1 76 GLU QB 23 no 30.0 100.0 0.052 0.052 0.000 10 3 no 0.005 0 0
1 76 GLU QG 79 no 100.0 100.0 0.179 0.179 0.000 6 3 no 0.000 0 0
1 77 ILE QG 47 no 90.0 97.1 0.050 0.051 0.002 8 2 no 0.065 0 0
1 78 TRP QB 30 no 100.0 100.0 1.165 1.165 0.000 9 0 no 0.000 0 0
1 79 LYS QB 108 no 90.0 99.8 0.441 0.442 0.001 3 1 no 0.089 0 0
1 79 LYS QG 126 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 80 GLU QB 112 no 100.0 100.0 0.001 0.001 0.000 3 2 no 0.057 0 0
1 80 GLU QG 13 no 100.0 99.7 0.713 0.714 0.002 13 3 no 0.089 0 0
1 81 LEU QB 53 no 100.0 100.0 0.003 0.003 0.000 8 4 no 0.084 0 0
1 81 LEU QD 98 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 84 HIS QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 PHE QB 72 no 20.0 100.0 0.135 0.135 0.000 6 1 no 0.005 0 0
1 86 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 87 PRO QB 26 no 100.0 99.8 1.891 1.894 0.003 10 4 no 0.123 0 0
1 87 PRO QD 78 no 100.0 100.0 0.000 0.000 0.000 6 3 no 0.018 0 0
1 87 PRO QG 92 no 100.0 100.0 0.001 0.001 0.000 4 1 no 0.080 0 0
1 89 GLY QA 102 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 90 LYS QB 124 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.024 0 0
1 90 LYS QD 101 no 90.0 98.5 0.148 0.150 0.002 3 0 no 0.101 0 0
1 90 LYS QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 LYS QG 54 no 20.0 100.0 0.015 0.015 0.000 8 5 no 0.000 0 0
1 94 LYS QD 50 no 90.0 98.3 0.021 0.021 0.000 8 3 no 0.058 0 0
1 95 TYR QD 120 no 100.0 100.0 0.199 0.199 0.000 2 1 no 0.000 0 0
1 95 TYR QE 119 no 100.0 100.0 0.200 0.200 0.000 2 1 no 0.000 0 0
1 97 ASP QB 45 no 10.0 100.0 0.002 0.002 0.000 8 1 no 0.000 0 0
1 98 ARG QB 107 no 10.0 99.4 0.027 0.027 0.000 3 1 no 0.040 0 0
1 100 LYS QB 106 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 100 LYS QD 105 no 100.0 99.9 1.659 1.660 0.001 3 1 no 0.048 0 0
1 102 LYS QB 22 no 50.0 98.0 0.092 0.094 0.002 10 2 no 0.139 0 0
1 102 LYS QE 118 no 20.0 97.9 0.038 0.038 0.001 2 1 no 0.070 0 0
1 102 LYS QG 36 no 40.0 93.6 0.048 0.051 0.003 9 3 no 0.108 0 0
1 103 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 104 ILE QG 1 no 100.0 99.9 2.035 2.037 0.002 21 5 no 0.068 0 0
1 105 VAL QG 69 no 60.0 100.0 0.338 0.338 0.000 6 0 no 0.000 0 0
1 106 ILE QG 14 no 70.0 98.8 0.613 0.620 0.008 13 5 no 0.161 0 0
1 107 PRO QB 64 no 20.0 88.4 0.050 0.057 0.007 7 3 no 0.161 0 0
1 107 PRO QG 97 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 108 GLU QB 68 no 80.0 99.8 0.127 0.127 0.000 6 0 no 0.053 0 0
stop_
save_
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