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 |
|
|
571457 |
2maj   |
19362 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2maj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 142
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 5.6
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 6.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 54.654
_Stereo_assign_list.Total_e_high_states 490.872
_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 6 SER QB 112 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.168 0 0
1 8 ARG QB 77 no 95.0 60.6 0.808 1.333 0.525 7 1 no 0.000 0 0
1 8 ARG QG 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
1 10 LYS QG 95 no 5.0 0.0 0.000 0.057 0.057 6 4 no 0.120 0 0
1 11 TYR QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 TYR QD 65 yes 90.0 91.6 14.823 16.176 1.353 8 3 yes 2.324 7 11
1 11 TYR QE 142 no 90.0 77.3 0.044 0.057 0.013 1 0 no 0.400 0 0
1 14 GLU QB 53 no 100.0 99.9 4.386 4.390 0.004 9 2 no 0.120 0 0
1 16 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.032 0 0
1 17 GLU QB 110 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.134 0 0
1 18 GLN QG 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 VAL QG 4 no 100.0 99.9 9.664 9.675 0.011 25 3 no 0.177 0 0
1 20 ARG QB 84 no 100.0 100.0 1.322 1.322 0.000 6 1 no 0.013 0 0
1 20 ARG QG 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 2.178 2.178 0.000 12 6 no 0.000 0 0
1 23 LEU QD 1 no 100.0 99.8 30.159 30.229 0.070 39 11 no 0.267 0 0
1 24 ARG QB 81 no 100.0 99.7 1.080 1.083 0.003 7 2 no 0.092 0 0
1 24 ARG QD 124 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.090 0 0
1 24 ARG QG 26 no 100.0 99.3 4.542 4.577 0.034 13 9 no 0.140 0 0
1 25 LYS QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 25 LYS QG 136 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.082 0 0
1 27 GLU QG 92 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.087 0 0
1 30 LEU QB 19 no 100.0 100.0 6.175 6.178 0.003 15 7 no 0.094 0 0
1 30 LEU QD 8 no 80.0 0.0 0.000 0.060 0.060 24 6 no 0.273 0 0
1 31 GLU QG 28 no 100.0 99.9 2.758 2.761 0.003 12 1 no 0.105 0 0
1 37 TYR QB 59 no 100.0 98.9 2.009 2.032 0.023 8 0 no 0.184 0 0
1 37 TYR QE 108 no 100.0 100.0 11.711 11.712 0.001 4 0 no 0.089 0 0
1 39 PRO QB 123 no 100.0 99.1 1.080 1.090 0.010 4 2 no 0.126 0 0
1 39 PRO QG 73 no 100.0 100.0 2.651 2.652 0.001 7 0 no 0.068 0 0
1 42 LEU QB 122 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 42 LEU QD 3 no 100.0 99.8 19.897 19.927 0.030 31 6 no 0.163 0 0
1 43 GLN QG 10 no 100.0 99.6 3.842 3.856 0.015 24 9 no 0.144 0 0
1 45 TRP QB 22 no 100.0 99.0 4.654 4.699 0.045 13 4 no 0.273 0 0
1 46 LEU QB 46 no 100.0 99.8 2.222 2.226 0.003 10 4 no 0.134 0 0
1 46 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 47 GLN QB 41 no 100.0 100.0 2.019 2.019 0.000 10 0 no 0.025 0 0
1 48 LEU QB 58 no 100.0 99.5 0.705 0.709 0.004 8 0 no 0.124 0 0
1 50 HIS QB 49 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.004 0 0
1 52 VAL QG 18 no 100.0 97.8 17.314 17.706 0.392 15 6 no 0.643 0 5
1 53 GLU QG 54 no 100.0 100.0 0.162 0.162 0.000 9 3 no 0.000 0 0
1 54 VAL QG 5 no 100.0 76.8 16.332 21.271 4.939 25 12 no 0.090 0 0
1 56 TYR QB 80 no 100.0 99.9 1.745 1.747 0.003 7 2 no 0.084 0 0
1 56 TYR QD 47 yes 75.0 66.6 7.844 11.784 3.940 10 5 yes 1.858 13 27
1 56 TYR QE 140 yes 75.0 77.1 0.300 0.389 0.089 2 1 no 0.643 0 5
1 57 TYR QB 91 no 100.0 100.0 2.105 2.105 0.000 6 2 no 0.000 0 0
1 57 TYR QD 99 yes 100.0 100.0 6.495 6.495 0.000 5 2 no 0.000 0 0
1 57 TYR QE 115 yes 100.0 99.9 23.670 23.682 0.012 4 1 no 0.144 0 0
1 58 ASN QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ILE QG 62 no 100.0 99.8 4.915 4.923 0.008 8 1 no 0.146 0 0
1 60 LYS QE 17 no 100.0 45.1 1.405 3.115 1.710 16 8 yes 1.497 7 10
1 60 LYS QG 15 no 100.0 25.2 1.367 5.415 4.049 17 9 yes 2.652 6 10
1 61 LYS QB 63 no 100.0 99.9 4.221 4.227 0.006 8 2 no 0.089 0 0
1 61 LYS QD 90 no 100.0 43.6 7.237 16.611 9.373 6 2 no 0.083 0 0
1 61 LYS QG 121 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 62 GLN QG 43 no 100.0 99.9 1.821 1.823 0.003 10 1 no 0.070 0 0
1 63 ASN QB 31 no 100.0 99.1 0.633 0.638 0.006 11 0 no 0.100 0 0
1 65 GLU QG 39 no 100.0 99.8 1.775 1.778 0.004 11 5 no 0.083 0 0
1 66 LYS QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLN QG 120 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 68 LEU QB 97 no 100.0 100.0 2.455 2.455 0.000 5 0 no 0.000 0 0
1 68 LEU QD 68 no 100.0 0.0 0.000 0.009 0.009 8 4 no 0.112 0 0
1 69 LEU QB 37 no 95.0 99.8 1.544 1.548 0.004 11 4 no 0.094 0 0
1 69 LEU QD 107 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.160 0 0
1 70 VAL QG 11 no 100.0 99.9 8.725 8.730 0.005 23 7 no 0.102 0 0
1 72 LYS QD 89 no 100.0 99.9 3.706 3.710 0.003 6 2 no 0.091 0 0
1 72 LYS QG 36 no 100.0 100.0 1.973 1.973 0.000 11 4 no 0.037 0 0
1 73 GLU QG 88 no 100.0 99.0 0.506 0.511 0.005 6 2 no 0.107 0 0
1 76 GLU QG 76 no 100.0 99.9 2.157 2.159 0.001 7 1 no 0.079 0 0
1 78 ILE QG 33 no 100.0 99.9 1.297 1.297 0.001 11 1 no 0.048 0 0
1 79 LYS QB 52 no 100.0 99.5 1.470 1.477 0.008 9 2 no 0.122 0 0
1 79 LYS QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 6 SER QB 106 no 0.0 0.0 0.000 0.006 0.006 4 0 no 0.193 0 0
2 8 ARG QB 75 no 100.0 55.6 1.137 2.046 0.909 7 1 no 0.000 0 0
2 8 ARG QG 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
2 10 LYS QG 94 no 0.0 0.0 0.000 0.068 0.068 6 4 no 0.113 0 0
2 11 TYR QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 11 TYR QD 64 yes 85.0 84.8 12.733 15.017 2.284 8 3 yes 2.880 11 15
2 11 TYR QE 141 no 85.0 57.1 0.028 0.049 0.021 1 0 no 0.400 0 0
2 14 GLU QB 51 no 100.0 99.9 4.409 4.413 0.004 9 2 no 0.113 0 0
2 15 GLU QB 114 no 100.0 100.0 0.088 0.088 0.000 4 1 no 0.000 0 0
2 16 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.064 0 0
2 17 GLU QB 104 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.138 0 0
2 18 GLN QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 19 VAL QG 6 no 100.0 99.9 9.405 9.415 0.009 24 5 no 0.121 0 0
2 20 ARG QB 87 no 100.0 100.0 1.275 1.275 0.000 6 2 no 0.009 0 0
2 20 ARG QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 23 LEU QB 24 no 100.0 100.0 2.304 2.304 0.000 13 6 no 0.024 0 0
2 23 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.026 0 0
2 24 ARG QB 79 no 100.0 99.7 1.007 1.010 0.003 7 2 no 0.084 0 0
2 24 ARG QD 119 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.092 0 0
2 24 ARG QG 25 no 100.0 99.3 3.148 3.170 0.022 13 8 no 0.145 0 0
2 25 LYS QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
2 25 LYS QG 129 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.079 0 0
2 27 GLU QG 102 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.104 0 0
2 30 LEU QB 20 no 100.0 100.0 5.240 5.242 0.002 14 5 no 0.085 0 0
2 30 LEU QD 7 no 15.0 0.0 0.000 0.058 0.058 24 6 no 0.271 0 0
2 31 GLU QG 27 no 100.0 99.9 2.738 2.741 0.003 12 1 no 0.124 0 0
2 37 TYR QB 56 no 100.0 98.9 2.011 2.035 0.023 8 0 no 0.170 0 0
2 37 TYR QE 101 no 100.0 100.0 11.628 11.629 0.001 4 0 no 0.061 0 0
2 39 PRO QB 118 no 100.0 99.2 1.055 1.063 0.009 4 2 no 0.122 0 0
2 39 PRO QG 72 no 100.0 100.0 2.544 2.544 0.000 7 0 no 0.051 0 0
2 42 LEU QB 117 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 42 LEU QD 2 no 100.0 99.8 19.886 19.916 0.031 31 6 no 0.139 0 0
2 43 GLN QG 9 no 100.0 99.6 3.799 3.813 0.013 24 9 no 0.157 0 0
2 45 TRP QB 21 no 100.0 99.0 4.630 4.674 0.045 13 4 no 0.271 0 0
2 46 LEU QB 45 no 100.0 99.9 2.008 2.011 0.003 10 4 no 0.128 0 0
2 46 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 47 GLN QB 40 no 100.0 100.0 1.811 1.811 0.000 10 0 no 0.041 0 0
2 48 LEU QB 55 no 100.0 99.6 0.722 0.725 0.003 8 0 no 0.120 0 0
2 50 HIS QB 70 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
2 52 VAL QG 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 54 VAL QG 48 no 100.0 0.0 0.000 4.750 4.750 10 6 no 0.089 0 0
2 56 TYR QB 71 no 100.0 99.9 1.749 1.752 0.002 7 0 no 0.086 0 0
2 56 TYR QD 44 no 70.0 58.1 6.505 11.190 4.685 10 4 yes 2.363 33 67
2 56 TYR QE 128 no 70.0 61.2 0.132 0.216 0.084 2 0 yes 0.707 0 10
2 57 TYR QB 82 no 100.0 100.0 2.500 2.500 0.000 7 3 no 0.000 0 0
2 57 TYR QD 98 yes 100.0 100.0 6.661 6.661 0.000 5 2 no 0.000 0 0
2 57 TYR QE 113 yes 100.0 99.9 23.887 23.900 0.013 4 1 no 0.143 0 0
2 58 ASN QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 59 ILE QG 61 no 100.0 99.8 4.906 4.914 0.008 8 1 no 0.133 0 0
2 60 LYS QE 16 no 100.0 47.4 1.367 2.887 1.519 16 7 yes 1.367 17 28
2 60 LYS QG 14 no 100.0 26.1 1.370 5.249 3.879 17 9 yes 2.645 16 28
2 61 LYS QB 78 no 100.0 99.8 4.187 4.194 0.007 7 2 no 0.095 0 0
2 61 LYS QD 93 no 100.0 43.7 7.172 16.426 9.254 6 3 no 0.074 0 0
2 61 LYS QG 116 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 62 GLN QG 42 no 100.0 99.9 1.777 1.780 0.003 10 1 no 0.070 0 0
2 63 ASN QB 30 no 100.0 98.9 0.623 0.629 0.007 11 0 no 0.126 0 0
2 65 GLU QG 38 no 100.0 99.8 1.810 1.814 0.003 11 5 no 0.074 0 0
2 66 LYS QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 67 GLN QG 23 no 100.0 99.4 2.641 2.659 0.017 13 5 no 0.160 0 0
2 68 LEU QB 96 no 100.0 100.0 2.432 2.432 0.000 5 0 no 0.000 0 0
2 68 LEU QD 66 no 95.0 0.0 0.000 0.009 0.009 8 4 no 0.105 0 0
2 69 LEU QB 35 no 100.0 99.8 1.527 1.530 0.003 11 4 no 0.101 0 0
2 69 LEU QD 100 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.165 0 0
2 70 VAL QG 12 no 100.0 99.8 8.269 8.283 0.014 22 8 no 0.160 0 0
2 72 LYS QD 86 no 100.0 99.9 3.691 3.694 0.003 6 2 no 0.097 0 0
2 72 LYS QG 34 no 100.0 100.0 1.965 1.965 0.000 11 4 no 0.026 0 0
2 73 GLU QG 85 no 100.0 99.1 0.605 0.610 0.006 6 2 no 0.097 0 0
2 76 GLU QG 74 no 100.0 99.9 2.114 2.115 0.001 7 1 no 0.065 0 0
2 78 ILE QG 32 no 100.0 99.9 1.327 1.328 0.001 11 1 no 0.047 0 0
2 79 LYS QB 50 no 100.0 99.4 1.492 1.502 0.009 9 2 no 0.134 0 0
2 79 LYS QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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