Structural statistics:
str target upper limits van der Waals torsion angles RDCs
function # rms max # sum max # rms max # rms max
1 7.44 135 0.0102 0.35 14 13.2 0.64 2 0.9738 6.69 0 0.7050 4.54
2 7.41 122 0.0096 0.26 14 13.4 0.64 2 0.9809 6.67 0 0.6483 3.91
3 7.47 139 0.0095 0.24 13 13.9 0.64 1 0.8535 5.85 0 0.6601 4.58
4 7.51 145 0.0100 0.23 14 13.5 0.64 2 1.0476 7.48 0 0.6565 4.49
5 7.69 135 0.0111 0.35 14 13.8 0.64 1 0.9298 6.53 0 0.6474 4.45
6 8.03 137 0.0122 0.36 14 14.5 0.64 2 0.9621 6.42 0 0.5947 3.68
7 8.03 158 0.0113 0.29 15 14.5 0.64 2 1.0062 7.01 0 0.6804 3.62
8 8.17 171 0.0118 0.25 14 14.4 0.64 2 0.9249 6.00 0 0.6569 3.82
9 8.13 140 0.0126 0.46 14 13.5 0.64 2 0.9505 5.90 0 0.6370 4.42
10 8.20 115 0.0094 0.26 17 16.9 0.64 0 0.6846 4.54 0 0.6837 4.41
11 8.21 155 0.0116 0.23 14 15.0 0.64 2 1.0588 6.31 0 0.7294 4.14
12 8.25 135 0.0094 0.25 19 16.4 0.64 0 0.6640 4.56 0 0.5475 3.78
13 8.36 108 0.0095 0.27 16 13.7 0.64 2 1.0921 6.56 3 1.7431 14.72
14 8.34 147 0.0125 0.35 15 14.7 0.64 1 0.9615 6.57 1 0.7771 5.35
15 8.54 144 0.0123 0.47 16 15.0 0.64 2 1.0448 6.55 0 0.6314 3.66
16 8.52 135 0.0098 0.29 14 13.8 0.64 2 1.1197 6.70 3 1.7254 14.96
17 8.56 128 0.0111 0.33 16 14.1 0.64 2 1.0994 6.29 3 1.7489 14.76
18 8.55 145 0.0112 0.39 16 16.6 0.64 1 0.8803 6.29 0 0.5539 3.60
19 8.66 128 0.0108 0.26 15 14.4 0.64 2 1.0014 5.93 3 1.7455 14.16
20 8.57 142 0.0114 0.30 16 15.8 0.64 1 0.9394 6.08 0 0.6301 3.49
Ave 8.13 138 0.0109 0.31 15 14.6 0.64 2 0.9588 6.25 1 0.8701 6.23
+/- 0.41 14 0.0011 0.07 1 1.1 0.00 1 0.1173 0.68 1 0.4383 4.24
Min 7.41 108 0.0094 0.23 13 13.2 0.64 0 0.6640 4.54 0 0.5475 3.49
Max 8.66 171 0.0126 0.47 19 16.9 0.64 2 1.1197 7.48 3 1.7489 14.96
Cut 0.02 0.20 5.00 5.00
Constraints violated in 6 or more structures:
# mean max. 1 5 10 15 20
Upper HA SER 11 - HB2 SER 11 2.91 14 0.05 0.08 +++++ + ++ +++ *++ peak 1214
Upper HB2 ASN 14 - HB2 PHE 70 4.29 8 0.02 0.05 + *++ + ++ + peak 7118
Upper H THR 15 - QD PHE 97 5.05 11 0.03 0.11 ++*+++ + + +++ peak 4540
Upper HA THR 15 - QG2 THR 67 5.02 8 0.02 0.09 ++ +* + +++ peak 6082
Upper QG2 THR 15 - H THR 67 4.89 9 0.03 0.10 + + +*+ + ++ + peak 6099
Upper HA ILE 16 - H SER 96 4.77 11 0.03 0.12 +++ +++ ++ +* + peak 6935
Upper HA ILE 16 - H PHE 97 4.78 14 0.04 0.08 +++*+ ++ ++ + +++ + peak 6956
Upper QG2 ILE 16 - H ALA 98 3.98 6 0.02 0.09 + + ++ * + peak 7017
Upper HG13 ILE 16 - QG1 VAL 68 4.25 11 0.04 0.10 ++*+++ ++ + + + peak 6135
Upper HB3 PHE 17 - H SER 96 5.17 7 0.02 0.07 ++ + + +* + peak 6937
Upper QG1 VAL 18 - QE PHE 88 4.81 14 0.05 0.15 + +++ ++ ++++ ++*+ peak 4697
Upper QG2 VAL 18 - H GLN 19 4.05 8 0.03 0.12 + +++ +* + + peak 44
Upper QG2 VAL 18 - QE PHE 70 4.58 7 0.01 0.08 ++ +++ * + peak 4693
Upper HA GLN 19 - H ALA 66 3.73 20 0.11 0.20 +++++++*++++++++++++ peak 7141
Upper HB2 GLN 19 - HB2 LYS 94 4.58 16 0.07 0.21 +++++*+ + ++ +++++ + peak 6865
Upper HB3 GLN 19 - H GLY 20 4.12 10 0.04 0.15 +++++ *+ + + + peak 48
Upper HA2 GLY 20 - HA ILE 93 3.96 16 0.10 0.20 ++++++ +*++++++ + + peak 4765
Upper HA2 GLY 20 - HB ILE 93 5.12 15 0.04 0.14 +++++* ++ ++++ + + + peak 4757
Upper HB2 LEU 21 - H GLY 64 4.84 10 0.02 0.09 ++ + + ++++*+ peak 5989
Upper HB2 LEU 21 - HA3 GLY 64 4.19 9 0.02 0.07 +++ *+++++ peak 5988
Upper HG LEU 21 - H GLY 22 4.29 16 0.05 0.10 ++++++*++ + ++++++ peak 60
Upper QD1 LEU 21 - QG2 ILE 93 4.64 14 0.03 0.07 +++ +++++ *+ ++ + + peak 6847
Upper QD2 LEU 21 - H GLY 22 4.77 12 0.03 0.08 + + * +++ + +++ ++ peak 61
Upper QD2 LEU 21 - HA3 GLY 64 6.20 10 0.03 0.10 + +++ ++ + + * + peak 5997
Upper H GLY 22 - HD22 ASN 91 6.20 6 0.02 0.07 + *++ + + peak 6782
Upper HA ASN 24 - QD2 LEU 62 5.24 20 0.09 0.16 ++++++++++++++++++*+ peak 5961
Upper HB VAL 25 - H THR 26 3.84 20 0.09 0.12 ++*+++++++++++++++++ peak 80
Upper HB VAL 25 - HB2 SER 29 5.45 6 0.02 0.14 +++* + + peak 5028
Upper HB VAL 25 - QD1 LEU 53 4.89 14 0.04 0.08 ++ +++ * ++ ++++++ peak 5808
Upper QG1 VAL 25 - QD PHE 88 5.15 15 0.05 0.10 + ++ + +++++*+ ++++ peak 4890
Upper QG1 VAL 25 - QE PHE 88 4.01 9 0.04 0.11 +++++ + ++ * peak 4878
QG1 VAL 25 - HZ PHE 88
Upper HB THR 26 - H ILE 27 2.79 6 0.01 0.05 + * + ++ + peak 85
Upper H ILE 27 - HG13 ILE 27 3.40 20 0.10 0.19 +++++++*++++++++++++ peak 684
Upper HA ILE 27 - QD1 ILE 27 3.66 17 0.04 0.10 +++++++++ + ++ +*+++ peak 1602
Upper QG2 ILE 27 - HD2 PRO 49 3.99 8 0.01 0.06 + ++ + + * + + peak 5651
Upper HG12 ILE 27 - H ILE 51 6.02 20 0.06 0.11 ++++++++++*+++++++++ peak 4938
Upper QD1 ILE 27 - HB3 PRO 49 5.04 18 0.09 0.20 +++++++++ + ++++*+++ peak 5638
Upper QD1 ILE 27 - HD2 PRO 49 5.64 19 0.04 0.08 +++++++ ++++++*+++++ peak 4952
Upper H GLU 28 - QB ALA 31 4.27 12 0.02 0.05 *++ +++++ ++ + + peak 4988
Upper HA SER 29 - HB2 ASP 32 3.63 11 0.03 0.06 ++++ + + + *+ + + peak 4418
Upper H VAL 30 - QD2 LEU 53 4.75 7 0.01 0.05 + * + ++ ++ peak 5038
Upper QG1 VAL 30 - QD PHE 34 2.80 6 0.02 0.07 +* ++ + + peak 4682
Upper H ALA 31 - QD1 ILE 51 2.95 8 0.02 0.11 + + + * +++ + peak 107
Upper QB ALA 31 - HG13 ILE 40 4.87 11 0.03 0.08 ++++ +* ++ +++ peak 5439
Upper HA ASP 32 - H PHE 34 4.50 17 0.05 0.10 +++++++++ +++* ++++ peak 4437
Upper QD TYR 33 - HA PHE 34 4.31 16 0.07 0.11 ++*++++++++++++ + peak 4671
Upper QE TYR 33 - HB3 PHE 83 4.54 16 0.06 0.10 +++++++++++* +++ + peak 5156
Upper QE TYR 33 - HZ PHE 83 4.13 20 0.09 0.13 *+++++++++++++++++++ peak 4841
Upper H PHE 34 - HG2 LYS 35 5.14 7 0.01 0.08 + + + * + + + peak 5190
Upper HA PHE 34 - QG2 ILE 37 4.34 20 0.16 0.23 *+++++++++++++++++++ peak 5194
Upper QD PHE 34 - QG2 ILE 37 3.90 16 0.10 0.16 ++++++++++++ ++ * + peak 5302
Upper QD PHE 34 - QD1 ILE 51 5.10 10 0.02 0.07 ++++++ +*+ + peak 5712
Upper QE PHE 34 - HZ PHE 70 3.98 6 0.01 0.05 ++ * + + + peak 4846
Upper QE PHE 34 - QD1 ILE 93 3.70 10 0.04 0.14 +++*+ ++ + + + peak 4833
Upper HB3 LYS 35 - H GLN 36 4.07 20 0.07 0.12 ++++++++++*+++++++++ peak 135
Upper HG3 LYS 35 - QD1 ILE 40 5.31 7 0.02 0.09 + +++ +*+ peak 5442
Upper HA GLN 36 - H GLY 38 4.84 15 0.04 0.06 + ++* + +++ ++ +++++ peak 5255
Upper HB2 GLN 36 - HZ PHE 83 5.26 16 0.04 0.07 ++++++++++++ ++ * + peak 4807
Upper HB3 GLN 36 - H ILE 37 3.85 20 0.06 0.09 ++++++++++++++++*+++ peak 145
Upper HB3 GLN 36 - HZ PHE 83 4.78 16 0.04 0.08 ++++++++++++ + * + + peak 4806
Upper H ILE 37 - QG2 ILE 37 3.52 16 0.03 0.06 * +++++++++++++ + + peak 1928
Upper QG2 ILE 37 - HZ PHE 83 4.62 15 0.06 0.16 ++++++++++ +++ + * peak 4836
Upper HG12 ILE 37 - H ALA 79 5.47 18 0.08 0.17 +++++ +++ ++++++++*+ peak 5321
Upper QD1 ILE 37 - HZ PHE 70 5.79 19 0.07 0.13 ++++++* ++++++++++++ peak 5308
Upper HA2 GLY 38 - HB ILE 39 5.10 14 0.03 0.06 ++ +++++++ ++ *+ + peak 5365
Upper HA2 GLY 38 - QD PHE 70 4.69 19 0.05 0.11 +++++++*+++++++++++ peak 5327
Upper HA3 GLY 38 - HG13 ILE 39 5.39 9 0.02 0.05 +* + + ++++ + peak 5348
Upper H ILE 39 - HG13 ILE 39 3.33 13 0.03 0.08 +++ + *++ + + + ++ + peak 757
Upper QG2 ILE 39 - H ASP 72 5.22 13 0.03 0.06 ++ +++++ *++ ++ + peak 6298
Upper HG13 ILE 39 - HB3 ASP 71 5.71 10 0.02 0.05 + ++++++ + + * peak 5358
Upper QG2 ILE 40 - HG2 PRO 49 4.21 20 0.09 0.13 +++++++++++++++++++* peak 5643
Upper QD1 ILE 40 - HG2 PRO 49 5.57 7 0.02 0.06 ++++ + * + peak 5644
Upper QD1 ILE 40 - H ASP 71 5.71 20 0.09 0.12 +++++++*++++++++++++ peak 5396
Upper H LYS 41 - H MET 50 4.65 19 0.08 0.13 +++*+++++++++++ ++++ peak 5695
Upper HA LYS 41 - HE2 LYS 41 4.82 17 0.08 0.14 +++++ +++++++ + *+++ peak 2054
Upper HA LYS 41 - HE3 LYS 41 5.30 7 0.03 0.13 + * + + ++ + peak 2127
Upper HA LYS 41 - HB THR 42 4.19 20 0.05 0.09 ++++++++++*+++++++++ peak 5500
Upper HB2 LYS 41 - HE3 LYS 41 4.06 6 0.03 0.13 + * + + + + peak 2128
Upper HB2 LYS 41 - H PHE 70 6.20 16 0.04 0.07 ++ ++ ++++ *+ ++++++ peak 6235
Upper HB3 LYS 41 - HB THR 42 6.19 20 0.14 0.17 +++++++++++++++++*++ peak 7084
Upper HB3 LYS 41 - HG3 MET 50 5.27 14 0.04 0.10 + ++ ++++++++ ++* peak 5669
Upper HB3 LYS 41 - HA ASP 71 3.72 11 0.03 0.22 + ++ +++ + * ++ + peak 6263
Upper HG3 LYS 41 - H THR 42 3.52 8 0.04 0.22 + + +++ * + + peak 179
Upper HE3 LYS 41 - HA ASP 71 4.34 11 0.06 0.14 ++ ++ + ++ ++ * + peak 5487
Upper HB THR 42 - H ASN 43 4.09 6 0.01 0.03 + * + + + + peak 186
Upper HB THR 42 - QE MET 50 4.62 20 0.08 0.12 +++++++++++++*++++++ peak 5691
Upper QG2 THR 42 - HG2 LYS 44 4.36 6 0.02 0.05 ++ + ++ * peak 5492
Upper QG2 THR 42 - H MET 50 4.06 20 0.23 0.27 +++++*++++++++++++++ peak 5509
Upper H ASN 43 - H GLN 48 3.97 6 0.01 0.08 + + +++ * peak 5585
Upper HG3 LYS 44 - H LYS 45 4.90 17 0.05 0.17 +++++++++*++++ ++ + peak 192
Upper H GLN 48 - HG3 GLN 48 3.59 20 0.04 0.05 ++++++++++++*+++++++ peak 808
Upper HB2 GLN 48 - HD2 PRO 49 4.62 18 0.04 0.06 *+++++++++ ++++++++ peak 5597
Upper HG3 GLN 48 - HD2 PRO 49 5.36 14 0.03 0.05 ++++*+++++ + ++ + peak 5602
Upper HA PRO 49 - HG3 MET 50 5.37 10 0.02 0.05 ++ +++ + + + + * peak 5686
Upper HB3 PRO 49 - H ILE 51 4.72 9 0.02 0.06 +++++ + ++* peak 5629
Upper HG3 PRO 49 - H ILE 51 6.20 20 0.21 0.26 +++++++++*++++++++++ peak 5627
Upper H MET 50 - H SER 69 5.05 17 0.05 0.12 +++++++++ *++ ++++ + peak 6208
Upper HB3 MET 50 - H SER 69 3.92 15 0.03 0.06 +*+++ ++++ + + ++++ peak 6180
Upper HG3 MET 50 - HB3 SER 69 4.46 20 0.06 0.13 +++++++++++++*++++++ peak 5688
Upper HB ILE 51 - H ASN 52 4.03 12 0.02 0.06 ++ ++++ + +*+++ peak 233
Upper HG13 ILE 51 - QG2 VAL 68 4.06 6 0.01 0.04 * ++ ++ + peak 5757
Upper H ASN 52 - H LEU 53 4.30 10 0.03 0.07 + * ++ + + ++++ peak 235
Upper H ASN 52 - QG2 VAL 68 4.59 11 0.03 0.08 ++ ++++++ + + * peak 5766
Upper HB2 ASN 52 - QE TYR 54 3.71 6 0.02 0.09 + + +++ * peak 4700
HB3 ASN 52 - QE TYR 54
Upper H LEU 53 - QD2 LEU 62 4.98 18 0.05 0.12 +++++++ ++ ++++*++++ peak 5966
Upper H LEU 53 - HA ALA 66 4.95 6 0.02 0.06 + +++* + peak 5794
Upper HB3 TYR 54 - HB3 GLU 65 4.55 11 0.04 0.10 + +*+ + +++++ + peak 5836
Upper QD TYR 54 - HB3 GLU 65 4.06 6 0.02 0.08 + + + *+ + peak 4704
Upper QD TYR 54 - HG3 GLU 65 4.67 9 0.03 0.09 + + + + ++*++ peak 4702
Upper H ASP 56 - HB2 ASP 56 3.34 11 0.06 0.13 + + +++ ++ + + *+ peak 848
Upper HB3 ARG 57 - H GLU 58 3.45 8 0.02 0.08 + * ++ + + + + peak 253
Upper H GLU 58 - QG2 THR 59 4.06 7 0.02 0.07 + ++* + + + peak 5899
Upper HB2 GLU 58 - H THR 59 3.36 10 0.05 0.15 ++ +++ + + *++ peak 261
Upper HB3 GLU 58 - QG2 THR 59 4.14 9 0.03 0.11 ++ +++ + + * + peak 5900
Upper HB THR 59 - HG3 LYS 61 3.69 7 0.03 0.12 + * ++++ + peak 5911
Upper QD1 LEU 62 - H LYS 63 4.52 20 0.09 0.12 ++++++++++++*+++++++ peak 287
Upper HB THR 67 - QB ALA 98 3.71 10 0.02 0.08 ++ + ++ ++ * ++ peak 6093
Upper HB VAL 68 - QG1 VAL 95 4.94 20 0.11 0.17 ++++++++*+++++++++++ peak 6901
Upper H PHE 70 - QE PHE 70 4.51 11 0.03 0.08 +++ + + +++*++ peak 6217
Upper QD PHE 70 - H SER 75 5.14 6 0.02 0.15 + * ++ ++ peak 6348
Upper QE PHE 70 - HG13 ILE 80 5.88 18 0.05 0.10 ++++++++ ++++++++*+ peak 6536
Upper HA PRO 74 - HG3 LYS 77 5.04 20 0.05 0.08 +++++++++++++*++++++ peak 6332
Upper HA PRO 74 - H ALA 78 4.43 15 0.05 0.13 +++++++*+ + +++++ peak 1183
Upper H SER 75 - H ALA 78 4.81 15 0.04 0.07 ++*+++++++++ + + + peak 6347
Upper H SER 75 - QB ALA 78 4.77 7 0.02 0.08 + +*++ + + peak 6354
Upper QB ALA 76 - QD PHE 97 3.73 18 0.07 0.11 ++++*+++++++++ ++++ peak 6395
Upper H LYS 77 - HD2 LYS 77 4.18 9 0.02 0.05 + + +++ + *+ + peak 944
Upper H LYS 77 - HD3 LYS 77 4.56 9 0.02 0.05 ++++ + *+ ++ peak 945
Upper HA LYS 77 - H ASP 81 4.66 9 0.02 0.04 ++ ++ + +* + + peak 1198
Upper HD3 LYS 77 - QD1 ILE 80 5.42 13 0.04 0.08 ++++ ++ ++ ++ ++* peak 6426
Upper HA ALA 78 - HB2 ASP 81 3.58 17 0.11 0.16 ++++++++++++ +++ + * peak 4475
Upper HA ALA 78 - HB3 ASP 81 3.71 13 0.08 0.18 ++++*++++ + ++ + peak 4478
Upper QB ALA 78 - HB2 ASP 81 5.07 9 0.02 0.05 + +++ + + + + * peak 6446
Upper QB ALA 78 - QE PHE 83 5.83 10 0.04 0.16 + + ++ * +++++ peak 6432
Upper H ALA 79 - H ASP 81 4.59 19 0.07 0.14 +++++ +++++++++*++++ peak 1196
Upper HA ALA 79 - H ASP 81 4.76 7 0.06 0.27 + +* ++++ peak 1195
Upper H ILE 80 - HG13 ILE 80 3.61 15 0.04 0.10 ++ ++++*++++ ++ + + peak 959
Upper HG12 ILE 80 - H ASP 81 4.19 16 0.10 0.15 *+++++++++++ ++ + + peak 369
Upper QD1 ILE 80 - H ASP 81 4.28 8 0.02 0.06 + ++ + + * + + peak 371
Upper QD1 ILE 80 - HB2 SER 96 4.92 7 0.01 0.05 ++ + ++ + * peak 6529
Upper HB2 TRP 82 - QE PHE 83 5.18 16 0.09 0.21 ++++++++++++ ++ + * peak 6559
Upper HB3 TRP 82 - HZ PHE 83 4.62 17 0.05 0.07 ++++++++++++ *+ ++ + peak 6563
Upper HE1 TRP 82 - QE PHE 83 4.02 11 0.02 0.05 + ++ ++++ ++ + * peak 6566
Upper HA PHE 83 - HD2 LYS 86 4.27 15 0.08 0.23 +++ +++*+++ +++ + + peak 6665
Upper HA PHE 83 - HD3 LYS 86 4.65 11 0.02 0.08 +++ +++ *++ ++ peak 6666
Upper HB3 PHE 83 - H LYS 86 5.04 6 0.01 0.05 + ++ + + * peak 6668
Upper QD PHE 83 - HD3 LYS 86 5.03 10 0.06 0.24 ++++*++ + + + peak 6677
Upper H ASP 84 - H GLY 85 4.17 16 0.08 0.14 +++++++++++* ++ + + peak 1125
Upper H ASP 84 - H VAL 95 4.52 16 0.09 0.16 ++++*+++++++ ++ + + peak 6618
Upper H ASP 84 - QG1 VAL 95 4.33 16 0.14 0.23 ++++++++++*+ ++ + + peak 6633
Upper HB3 ASP 84 - H VAL 95 4.61 17 0.15 0.26 +++++*++++++ +++ + + peak 6873
Upper H LYS 86 - HD2 LYS 86 4.97 6 0.04 0.18 * ++ + ++ peak 3602
Upper H LYS 86 - HD3 LYS 86 4.43 7 0.03 0.12 ++*+ + + + peak 997
Upper HA LYS 86 - HG2 LYS 86 3.67 6 0.01 0.04 +* + + ++ peak 3556
Upper HB3 LYS 86 - HE2 LYS 86 4.31 10 0.07 0.23 + ++++* ++ ++ peak 3625
Upper HB3 LYS 86 - HE3 LYS 86 4.77 10 0.03 0.15 + +++ ++ + ++* peak 3635
Upper H GLU 87 - HG2 GLU 87 4.25 10 0.03 0.11 +++++ + + ++ * peak 1004
Upper HB2 GLU 87 - H ASN 91 4.81 14 0.08 0.21 ++ ++ *+++++ + +++ peak 6748
Upper HG2 GLU 87 - HA2 GLY 90 5.74 13 0.03 0.09 ++ ++++ * ++++ + + peak 6741
Upper H PHE 88 - HA ASN 91 5.07 7 0.03 0.12 +* +++ + + peak 6778
Upper HA PHE 88 - H ASN 91 5.11 10 0.07 0.17 ++ +++ *+ + ++ peak 6763
Upper HB3 PHE 88 - QG2 VAL 95 6.20 19 0.09 0.18 ++++++++++*++++++ ++ peak 6887
Upper HZ PHE 88 - QG2 ILE 93 6.20 6 0.01 0.06 + +++ * + peak 6804
Upper H ASN 91 - HB2 ASN 91 2.85 20 0.17 0.39 +++++++++++++++++*++ peak 1020
H ASN 91 - HB3 ASN 91
Upper HB3 PRO 92 - H ILE 93 4.07 11 0.07 0.19 ++++*+ ++ + ++ peak 425
Upper QG2 ILE 93 - H LYS 94 3.72 9 0.02 0.06 +++ +*+ + + + peak 433
Upper HG12 ILE 93 - QG2 VAL 95 4.18 10 0.04 0.11 +++++ + + *+ + peak 6900
Upper HG13 ILE 93 - H LYS 94 3.79 6 0.02 0.08 + *++ + + peak 1034
Upper H LYS 94 - HD2 LYS 94 4.35 19 0.09 0.13 ++++++++ ++++++*++++ peak 1037
H LYS 94 - HD3 LYS 94
Upper HB2 LYS 94 - H VAL 95 3.99 6 0.05 0.25 + +* + + + peak 4383
Upper HB3 LYS 94 - HG2 LYS 94 2.40 7 0.02 0.07 + ++ *+ + + peak 3877
Upper HG3 LYS 94 - H VAL 95 4.55 13 0.06 0.12 +++ ++ +*++++ ++ peak 442
Upper H SER 96 - HB3 SER 96 3.96 8 0.03 0.08 ++ + ++ + +* peak 3962
VdW CG2 ILE 37 - C ILE 37 2.90 20 0.27 0.28 ++++++++++++++++++*+
VdW HA ASP 72 - CD PRO 73 2.60 15 0.20 0.22 ++ ++*++++++++ ++
VdW CB ASP 72 - HD2 PRO 74 2.60 20 0.33 0.34 +++++++++++++++*++++
VdW C ASP 72 - CD PRO 74 3.10 19 0.21 0.21 *++++++++++++++ ++++
VdW C ASP 72 - HD2 PRO 74 2.50 20 0.56 0.56 *+++++++++++++++++++
VdW N PRO 73 - CD PRO 74 3.05 20 0.62 0.62 *+++++++++++++++++++
VdW N PRO 73 - HD2 PRO 74 2.45 20 0.64 0.64 *+++++++++++++++++++
VdW CD PRO 73 - CD PRO 74 3.20 20 0.53 0.53 +++++++++++++++*++++
VdW CD PRO 73 - HD2 PRO 74 2.60 20 0.36 0.37 +++++++++++++++*++++
VdW CD PRO 73 - HD3 PRO 74 2.60 20 0.28 0.28 *+++++++++++++++++++
VdW CG PRO 73 - CD PRO 74 3.20 20 0.26 0.26 +++++++++++++++*++++
VdW CG PRO 73 - HD3 PRO 74 2.60 20 0.37 0.37 +++++++++++++++*++++
VdW HG2 PRO 73 - HD3 PRO 74 2.00 20 0.46 0.47 +++++++++++++++*++++
VdW HD2 PRO 73 - CD PRO 74 2.60 20 0.25 0.25 +++++++++++++++*++++
VdW O ILE 80 - CB ASP 84 2.90 9 0.21 0.29 + *+ ++++++
Angle PSI MET 50 101.80 155.40 18 6.15 7.48 +++*+++++ + ++++++++
Angle PSI ASP 81 -58.80 -18.80 9 4.58 6.55 ++ + ++++ + *
173 violated distance restraints.
15 violated van der Waals restraints.
2 violated angle restraints.
0 violated residual dipolar coupling restraints.
RDC statistics:
Orientation 1:
Correlation coefficient : 0.943 +/- 0.011 (0.918..0.955, best in conformer 20)
Q = rms(Dcalc-Dobs)/rms(Dobs): 33.219 +/- 2.869 % (30.042..39.776)
Q normalized by tensor : 24.705 +/- 2.089 % (21.926..29.512)
Alignment tensor magnitude : 9.126 +/- 0.154 Hz (8.909..9.411, best 9.267; input 9.267)
Alignment tensor rhombicity : 0.416 +/- 0.019 (0.386..0.449, best 0.428; input 0.428)
Orientation 2:
Correlation coefficient : 0.943 +/- 0.015 (0.907..0.955, best in conformer 12)
Q = rms(Dcalc-Dobs)/rms(Dobs): 33.047 +/- 3.852 % (29.756..42.533)
Q normalized by tensor : 23.740 +/- 3.815 % (20.744..33.396)
Alignment tensor magnitude : -8.682 +/- 0.344 Hz (-7.875..-9.045, best -8.947; input -8.947)
Alignment tensor rhombicity : 0.445 +/- 0.017 (0.410..0.487, best 0.424; input 0.424)
RMSDs for residues 12..96:
Average backbone RMSD to mean : 0.28 +/- 0.06 A (0.20..0.38 A; 20 structures)
Average heavy atom RMSD to mean : 0.71 +/- 0.07 A (0.55..0.84 A; 20 structures)