Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 5.25 126 0.0123 0.60 5 8.4 0.30 0 0.3549 1.38 2 5.99 144 0.0135 0.62 5 7.8 0.29 1 0.7098 5.25 3 6.33 142 0.0128 0.70 7 9.3 0.35 2 1.5252 10.12 4 6.52 138 0.0140 0.66 4 9.3 0.34 0 0.5728 4.51 5 6.55 137 0.0141 0.86 7 8.0 0.31 1 0.6960 5.73 6 6.57 147 0.0141 0.89 5 8.4 0.32 0 0.6144 4.00 7 6.76 142 0.0149 0.67 4 8.8 0.29 0 0.4822 3.54 8 6.88 145 0.0151 0.83 6 7.1 0.29 0 0.5018 3.20 9 6.93 151 0.0149 0.71 4 8.8 0.30 1 0.9434 6.09 10 6.98 130 0.0147 0.73 7 8.6 0.30 1 0.8796 5.21 11 7.04 135 0.0152 0.69 4 8.4 0.31 0 0.4287 2.52 12 7.11 147 0.0146 0.85 6 8.1 0.37 2 1.2329 7.84 13 7.36 125 0.0150 0.84 7 8.7 0.38 0 0.6102 4.20 14 7.38 129 0.0151 0.81 6 9.1 0.30 0 0.6785 3.82 15 7.38 150 0.0152 0.67 5 9.6 0.31 0 0.5732 4.58 16 7.58 140 0.0158 0.80 5 8.8 0.30 0 0.2951 1.60 17 7.70 173 0.0160 0.64 5 8.2 0.33 0 0.5284 2.53 18 7.70 145 0.0155 0.96 5 10.1 0.30 0 0.4951 2.79 19 7.73 143 0.0156 0.81 6 8.9 0.30 0 0.5978 2.94 20 7.77 137 0.0156 0.87 6 8.8 0.37 0 0.6661 4.96 Ave 6.97 141 0.0147 0.76 5 8.7 0.32 0 0.6693 4.34 +/- 0.64 10 0.0009 0.10 1 0.6 0.03 1 0.2839 2.03 Min 5.25 125 0.0123 0.60 4 7.1 0.29 0 0.2951 1.38 Max 7.77 173 0.0160 0.96 7 10.1 0.38 2 1.5252 10.12 Cut 0.02 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB3 MET 11 - H ASP 67 4.43 6 0.02 0.11 + ++ *+ + peak 280 HG2 PRO 14 - H ASP 67 HG3 PRO 14 - H ASP 67 QE MET 31 - H ASP 67 HG LEU 43 - H ASP 67 HG2 ARG 66 - H ASP 67 H ASP 67 - HD2 ARG 69 H ASP 67 - HD3 ARG 69 H ASP 67 - HB3 GLN 79 Upper HB2 LYS 13 - QD1 LEU 43 3.93 6 0.02 0.11 + * + + + + peak 6049 HB3 LYS 39 - QD2 LEU 64 HB3 LYS 73 - QG2 ILE 89 HB3 LYS 73 - QD1 ILE 89 HA ALA 77 - HB3 TYR 81 HA ALA 78 - HB3 TYR 81 Upper HB2 LYS 13 - HG12 ILE 89 4.50 11 0.05 0.19 ++ ++ +*+++++ peak 4469 HB ILE 33 - HG12 ILE 89 HB3 LYS 73 - HG12 ILE 89 HA PHE 48 - QD1 LEU 51 Upper HG2 LYS 13 - QG2 ILE 40 3.65 6 0.03 0.19 ++ +*+ + peak 4302 HG3 LYS 39 - QG2 ILE 40 QG2 ILE 40 - HB3 LEU 43 QG2 ILE 40 - QB ALA 53 QG2 ILE 40 - HB3 ARG 69 QG2 ILE 40 - HG2 LYS 75 QG2 ILE 40 - HG3 LYS 75 Upper HD2 LYS 13 - QD1 LEU 43 4.21 9 0.03 0.14 + +*+ + + + ++ peak 5625 HD3 LYS 13 - QD1 LEU 43 HD2 LYS 13 - QG2 ILE 89 HD3 LYS 13 - QG2 ILE 89 HD2 LYS 13 - QD1 ILE 89 HD3 LYS 13 - QD1 ILE 89 HA LEU 29 - QG2 VAL 41 QG2 VAL 41 - HA ALA 53 QG2 VAL 41 - HA LYS 73 QG2 VAL 41 - HA ARG 84 QG2 VAL 41 - HA ILE 89 Upper HB2 PRO 14 - H ARG 26 4.53 6 0.01 0.08 + +++ +* peak 58 HG2 GLU 25 - H ARG 26 Upper HA ARG 17 - H ALA 63 3.81 11 0.03 0.12 + + ++++ *++ ++ peak 4690 HA ALA 20 - H ALA 63 HA ASP 38 - H ALA 63 HA LYS 39 - H ALA 63 HA SER 60 - H ALA 63 H ALA 63 - HA LEU 64 Upper HA ARG 17 - QD1 LEU 64 3.04 6 0.02 0.13 + + +*+ + peak 2648 HA ALA 20 - QD1 LEU 64 HA ASP 38 - QD1 LEU 64 HA LYS 39 - QD1 LEU 64 HA LEU 64 - QD1 LEU 64 Upper H GLY 18 - QG2 VAL 65 3.30 12 0.08 0.30 ++ + + +++ +*+++ peak 2669 H GLY 21 - QG2 VAL 65 H VAL 65 - QG2 VAL 65 Upper HA3 GLY 18 - QG2 ILE 40 3.64 7 0.03 0.23 + *+ + + ++ peak 5073 HA THR 37 - QG2 ILE 40 QG2 ILE 40 - HA LEU 62 QE MET 31 - QG2 VAL 41 QE MET 31 - QD2 LEU 43 QE MET 31 - QD1 LEU 64 QE MET 31 - QG1 VAL 76 QE MET 31 - QG2 VAL 76 Upper HA SER 22 - QD TYR 81 3.13 10 0.21 0.48 + + + +* + ++ ++ peak 4674 HA TYR 81 - QD TYR 81 Upper HB2 SER 22 - QD TYR 55 4.54 16 0.10 0.34 ++ + ++++ ++ ++++*++ peak 4662 HA LYS 32 - QD TYR 55 HA ARG 54 - QD TYR 55 QD TYR 55 - HA GLN 61 QD TYR 55 - HA ARG 66 Upper HG3 ARG 23 - H LEU 64 4.00 13 0.20 0.43 ++ + ++ +++ +*+ ++ peak 731 HG2 LYS 39 - H LEU 64 H LEU 64 - HG LEU 64 Upper H ASP 24 - HB2 ASP 24 3.51 6 0.02 0.07 + + + ++ * peak 517 H ASP 24 - HB3 ASP 46 Upper HA ARG 26 - HA LEU 62 4.19 20 0.33 0.42 +++++++++++++*++++++ peak 4677 HD2 PRO 44 - HA LEU 62 HA GLU 59 - HA LEU 62 HA LEU 62 - HA ALA 63 HA LEU 62 - HA ARG 71 Upper HA ALA 28 - HB ILE 33 3.70 7 0.03 0.16 + + ++ + + * peak 5364 HB ILE 33 - HA THR 37 HB ILE 33 - HA GLN 61 HB ILE 33 - HA LEU 62 QD2 LEU 43 - HA GLU 59 HA GLU 59 - QD2 LEU 62 Upper HA ALA 28 - H ALA 77 3.17 12 0.11 0.33 ++ * ++ + +++ ++ + peak 349 HA VAL 76 - H ALA 77 Upper QB ALA 28 - HB3 LEU 29 4.13 13 0.06 0.27 ++++++ +* + ++++ peak 5321 QB ALA 28 - HG LEU 62 QB ALA 28 - HG LEU 64 QB ALA 28 - HB3 LEU 86 Upper QB ALA 28 - H LYS 32 3.68 10 0.02 0.05 * ++++ + +++ + peak 565 H LYS 32 - HG3 LYS 32 H LYS 32 - QG2 THR 58 Upper QB ALA 28 - HA LYS 32 3.69 12 0.05 0.10 ++* + ++++ +++ + peak 1559 HA LYS 32 - HG3 LYS 32 Upper QB ALA 28 - QD1 ILE 33 3.70 8 0.03 0.15 + +++ + * ++ peak 5196 HG3 LYS 32 - QD1 ILE 33 QD1 ILE 33 - HB2 LEU 51 QD1 ILE 33 - HB2 LEU 52 Upper H LEU 29 - HB2 LEU 29 2.89 7 0.14 0.63 + *+++ + + peak 546 H LEU 29 - HB2 LEU 43 H LEU 29 - HB3 LEU 64 H LEU 29 - HB2 ARG 84 Upper H LEU 29 - HB3 LEU 29 3.29 16 0.22 0.33 +*++++++ + ++ + ++++ peak 547 H LEU 29 - HB3 LEU 62 H LEU 29 - HG LEU 62 H LEU 29 - HB3 LEU 86 H LEU 29 - HG LEU 86 Upper H LEU 29 - QD1 LEU 29 3.91 7 0.03 0.10 *++++ + + peak 549 H LEU 29 - QD1 LEU 62 H LEU 29 - QD1 LEU 86 Upper H LEU 29 - H ALA 30 2.53 13 0.10 0.33 +++ +++*+ ++++ + peak 908 H LEU 29 - H ALA 63 Upper H LEU 29 - HG2 MET 31 4.87 10 0.07 0.39 + + + ++ ++ + *+ peak 3774 HG2 MET 31 - H LYS 32 Upper H LEU 29 - HG3 MET 31 4.93 8 0.07 0.26 + + + + + +* + peak 3775 HG3 MET 31 - H LYS 32 Upper H LEU 29 - QE MET 31 5.12 13 0.06 0.25 ++++ ++ + + *++ ++ peak 5087 QE MET 31 - H LYS 32 QE MET 31 - H ASP 67 QE MET 31 - H ARG 70 QE MET 31 - H VAL 76 Upper H LEU 29 - HG LEU 62 4.74 13 0.08 0.19 + + +* +++++++ ++ peak 3909 H ALA 30 - HG LEU 62 HG LEU 62 - H ALA 63 H ALA 63 - HG LEU 64 Upper H LEU 29 - QD1 LEU 64 4.65 13 0.09 0.20 *++ ++ ++ +++ +++ peak 5012 H ALA 30 - QD1 LEU 64 H LYS 32 - QD1 LEU 64 H ALA 63 - QD1 LEU 64 QD1 LEU 64 - H ARG 70 QD1 LEU 64 - H VAL 76 Upper H LEU 29 - HA ARG 66 3.22 14 0.07 0.22 ++ ++ + ++* ++ + +++ peak 5197 H ALA 30 - HA ARG 66 H ALA 63 - HA ARG 66 HA ARG 66 - H ARG 69 HA ARG 66 - H ARG 70 HA ARG 66 - H GLY 72 HA ARG 66 - H LYS 73 HA ARG 66 - H VAL 76 QG2 ILE 33 - QG2 THR 37 QG2 ILE 33 - HG LEU 52 Upper HA LEU 29 - HG LEU 29 3.36 20 0.21 0.30 *+++++++++++++++++++ peak 1480 Upper HA LEU 29 - QD1 LEU 29 3.43 19 0.37 0.64 +++++++*+++++++++++ peak 1481 HA LEU 29 - QD1 LEU 62 HA LEU 29 - QD1 LEU 86 Upper HA LEU 29 - QD2 LEU 29 3.19 8 0.16 0.59 + +++ + +* + peak 1482 HA LEU 29 - QD2 LEU 64 HA LEU 29 - QD2 LEU 86 HA LYS 73 - QG2 ILE 89 Upper HA LEU 29 - QD2 LEU 29 3.45 7 0.06 0.37 + ++ + +* + peak 1512 HA LEU 29 - QD2 LEU 86 Upper HB2 LEU 29 - HG LEU 29 2.40 11 0.17 0.44 + + +++ ++ ++ +* peak 1499 HG LEU 29 - HB2 LEU 43 HG LEU 29 - HB3 LEU 64 Upper HB2 LEU 29 - HG LEU 29 2.52 9 0.11 0.32 + + +++ + ++ * peak 1487 HB2 LEU 29 - HB3 LEU 64 Upper HB3 LEU 29 - HG LEU 29 2.63 20 0.32 0.39 ++++++++++++*+++++++ peak 1500 HG LEU 29 - HB3 LEU 62 HG LEU 29 - HG LEU 62 HG LEU 29 - HB3 LEU 86 Upper HB3 LEU 29 - HG LEU 29 2.65 20 0.30 0.37 ++++++++++++*+++++++ peak 1494 HG LEU 29 - HB3 LEU 62 HG LEU 29 - HB3 LEU 86 HB3 LEU 29 - HB3 LEU 64 Upper HB3 LEU 29 - H ALA 30 3.70 8 0.12 0.44 * + ++++ + + peak 82 H ALA 30 - HB3 LEU 62 H ALA 30 - HG LEU 62 Upper HB3 LEU 29 - H TYR 55 5.44 17 0.09 0.33 +* ++ ++++++ +++++++ peak 5778 H TYR 55 - HB3 LEU 62 HB3 LEU 29 - H GLN 61 H GLN 61 - HB3 LEU 62 Upper HG LEU 29 - H ALA 30 4.22 7 0.02 0.07 ++++* + + peak 3766 HG LEU 29 - H ALA 63 HG LEU 29 - H LYS 73 Upper QD1 LEU 29 - H ALA 30 4.71 7 0.02 0.07 +++++ + * peak 84 H ALA 30 - QD1 LEU 62 H ALA 30 - QD1 LEU 86 Upper QD1 LEU 29 - QD2 LEU 52 3.40 7 0.02 0.12 + + + * + ++ peak 4952 HG LEU 51 - QD2 LEU 52 QD2 LEU 52 - QD1 LEU 62 QD2 LEU 52 - HG12 ILE 68 QD2 LEU 52 - QD1 LEU 86 Upper QD1 LEU 29 - H ALA 63 4.62 12 0.03 0.11 ++ + ++ + ++*++ + peak 260 QD1 LEU 62 - H ALA 63 H ALA 63 - QD1 LEU 86 Upper QD2 LEU 29 - HA ALA 30 5.33 13 0.08 0.19 ++ ++ + ++*+++ ++ peak 4188 HA ALA 30 - QD1 LEU 43 HA ALA 30 - QD2 LEU 64 HA ALA 30 - QG2 ILE 89 Upper QD2 LEU 29 - QB ALA 63 4.91 16 0.20 0.44 ++ ++++ + ++++++++* peak 4681 QD1 LEU 43 - QB ALA 63 QB ALA 63 - QD2 LEU 64 QB ALA 63 - QD2 LEU 86 Upper QD2 LEU 29 - HA LEU 64 3.96 13 0.07 0.17 *+ + + ++ ++ +++++ peak 2617 QD1 LEU 43 - HA LEU 64 HA LEU 64 - QD2 LEU 64 Upper QD2 LEU 29 - QG2 VAL 65 3.83 6 0.02 0.18 + + *+++ peak 5965 QG1 VAL 41 - QG2 VAL 65 QD1 LEU 43 - QG2 VAL 65 QD2 LEU 64 - QG2 VAL 65 QG2 VAL 65 - QG2 ILE 68 Upper HA MET 31 - HG2 MET 31 3.73 6 0.03 0.12 ++ +*+ + peak 1543 HG2 MET 31 - HA THR 58 Upper HA MET 31 - HG3 MET 31 3.60 6 0.03 0.12 + * + + + + peak 1529 HA MET 31 - HB2 GLN 61 Upper HB3 MET 31 - QG2 THR 58 4.72 15 0.08 0.21 ++ ++++ +*++++ +++ peak 4626 HB3 PRO 44 - QG2 THR 58 QG2 THR 58 - HB2 GLU 59 QG2 THR 58 - HB3 GLU 59 Upper HG2 MET 31 - HA LEU 64 3.43 10 0.07 0.50 + + ++ + + *++ + peak 6040 HB2 ASP 38 - HA LEU 64 HB3 ASP 38 - HA LEU 64 HB3 ASP 47 - HA LEU 64 HG2 GLN 61 - HA LEU 64 HA ASN 74 - QB ALA 77 HA ASN 74 - QB ALA 78 QB ALA 77 - HA ASN 80 QB ALA 78 - HA ASN 80 Upper HA LYS 32 - HG3 LYS 32 3.79 8 0.02 0.04 + + *+ +++ + peak 1595 Upper HA LYS 32 - HE22 GLN 61 5.04 6 0.01 0.07 + + + * + + peak 4072 HA GLU 50 - HE22 GLN 61 HA GLN 61 - HE22 GLN 61 Upper HA LYS 32 - QG2 VAL 65 4.53 20 0.38 0.71 ++++++++*+++++++++++ peak 5244 HA ARG 54 - QG2 VAL 65 QG2 VAL 65 - HA ARG 66 QG2 VAL 65 - HA ARG 70 Upper HG2 LYS 32 - H ILE 33 4.39 16 0.16 0.38 + +*+++ +++ +++++++ peak 3779 Upper HG2 LYS 32 - H ILE 33 4.29 19 0.25 0.48 +++*++++ +++++++++++ peak 99 H ILE 33 - HG2 ARG 54 Upper HG2 LYS 32 - QG1 VAL 41 4.42 11 0.05 0.20 ++ ++++ + ++*+ peak 4903 HG13 ILE 40 - QG1 VAL 41 QG1 VAL 41 - QG1 VAL 65 QG1 VAL 41 - HG2 ARG 69 Upper HG3 LYS 32 - HE22 GLN 61 4.51 6 0.01 0.09 ++ + + * + peak 4150 HB2 LEU 51 - HE22 GLN 61 HG2 ARG 54 - HE22 GLN 61 QG2 THR 58 - HE22 GLN 61 HB3 ARG 17 - HA2 GLY 21 HB3 ARG 17 - HA3 GLY 21 HA2 GLY 18 - HB ILE 33 HA3 GLY 18 - HB ILE 33 HA2 GLY 21 - HB ILE 33 HA3 GLY 21 - HB ILE 33 HA3 GLY 21 - HB3 LYS 39 HA2 GLY 21 - HB2 LEU 57 HA3 GLY 21 - HB2 LEU 57 HA2 GLY 18 - HB2 LEU 62 HA3 GLY 18 - HB2 LEU 62 HA2 GLY 21 - HB2 LEU 62 HA3 GLY 21 - HB2 LEU 62 Upper HA ILE 33 - QD PHE 35 4.19 15 0.17 0.45 ++ +*+ ++++++ ++ ++ peak 4599 QD PHE 35 - HD2 PRO 36 QD PHE 35 - HA LEU 51 Upper HB ILE 33 - HB2 PRO 36 4.13 6 0.02 0.16 + *+ ++ + peak 5512 HB2 PRO 34 - HB2 PRO 36 HB2 PRO 36 - HB3 LYS 39 HB2 PRO 36 - HB2 ARG 69 QB ALA 16 - HG3 GLU 25 HG3 GLU 25 - QB ALA 28 HG3 GLU 25 - HB2 LEU 52 Upper HB ILE 33 - HB3 PRO 36 4.07 8 0.04 0.38 ++ *+ + + + + peak 5836 HB2 PRO 34 - HB3 PRO 36 HB3 PRO 36 - HB3 LYS 39 HA GLU 25 - HB2 ASN 74 HA ARG 26 - HB2 ASN 74 HA ARG 71 - HB2 ASN 74 HA GLU 25 - HB3 ASN 74 HA ARG 26 - HB3 ASN 74 HA ARG 71 - HB3 ASN 74 Upper HG13 ILE 33 - QE PHE 35 4.10 6 0.02 0.13 + + + *++ peak 6044 HG13 ILE 33 - HZ PHE 35 HZ PHE 48 - HG2 ARG 69 QE MET 31 - HA VAL 76 HB2 LEU 64 - HA VAL 76 HB3 ARG 66 - HA VAL 76 HB2 ARG 70 - HA VAL 76 HB3 ARG 70 - HA VAL 76 HA VAL 76 - HB2 GLN 79 HA VAL 76 - HB3 GLN 79 Upper HG13 ILE 33 - H ARG 70 4.46 8 0.06 0.22 + + + + *+ + + peak 5829 HG13 ILE 40 - H ARG 70 QG1 VAL 65 - H ARG 70 QG2 VAL 65 - H ARG 70 HG2 ARG 69 - H ARG 70 Upper QD1 ILE 33 - H PHE 35 3.83 8 0.08 0.24 + +++ + *+ + peak 5348 HA GLU 25 - HB2 LEU 29 HA ARG 26 - HB2 LEU 29 HB2 LEU 29 - HA ALA 63 HB2 LEU 29 - HA ARG 71 HB2 LEU 29 - HA VAL 90 Upper QD1 ILE 33 - QD TYR 55 3.93 9 0.03 0.11 ++ + + * ++ + + peak 5698 QD TYR 55 - QD2 LEU 57 HB2 GLU 50 - H ALA 53 HB3 GLU 50 - H ALA 53 H ALA 53 - HD2 ARG 69 H ALA 53 - HD3 ARG 69 H ALA 53 - HB VAL 76 Upper QD1 ILE 33 - H LEU 57 3.69 6 0.02 0.09 +*+ + + + peak 693 H LEU 57 - QD2 LEU 57 Upper HA PRO 34 - QE PHE 35 5.45 17 0.32 0.69 ++ ++++++++++++*++ peak 5935 HA PRO 34 - HZ PHE 35 HA PRO 34 - HD22 ASN 42 HA PRO 34 - HZ PHE 48 Upper HB2 PRO 34 - QD2 LEU 51 4.30 6 0.03 0.17 + + + + + * peak 4744 QD2 LEU 51 - HB2 ARG 54 QG2 ILE 40 - HB2 ASP 67 QG2 VAL 41 - HB2 ASP 67 QD2 LEU 43 - HB2 ASP 67 QG1 VAL 45 - HB2 ASP 67 QD1 LEU 64 - HB2 ASP 67 Upper HB2 PRO 34 - HA ILE 68 4.62 20 0.62 0.96 +++++++++++++++++*++ peak 4748 HB3 LYS 39 - HA ILE 68 HA ILE 68 - HB2 ARG 69 HA ILE 68 - HB3 LYS 73 HA ILE 68 - HB3 LYS 75 HA ILE 68 - HB2 LYS 85 Upper HB2 PRO 34 - QD TYR 81 4.51 6 0.02 0.11 *+ + + ++ peak 4683 HG2 PRO 34 - QD TYR 81 HB3 LYS 39 - QD TYR 81 HB2 ARG 54 - QD TYR 81 HB3 LYS 73 - QD TYR 81 HB3 LYS 75 - QD TYR 81 QD TYR 81 - HB3 ARG 82 Upper HB3 PRO 34 - HD2 PRO 36 4.37 7 0.04 0.15 ++ + +* ++ peak 5852 HD2 PRO 36 - HB2 LYS 39 HA VAL 76 - HG2 GLN 79 HA VAL 76 - HG3 GLN 79 Upper HB3 PRO 34 - H ILE 40 3.74 8 0.10 0.36 + +* ++ + + + peak 129 HB2 LYS 39 - H ILE 40 H ILE 40 - HB2 LYS 75 Upper HD2 PRO 34 - QD PHE 35 4.25 11 0.06 0.17 *++ +++ + + + ++ peak 4649 QD PHE 35 - HB2 ASN 42 QD PHE 35 - HB3 ASN 42 Upper HA PHE 35 - HG2 PRO 36 4.02 11 0.03 0.06 *+ +++ ++++++ peak 5573 HA PHE 35 - HG3 PRO 36 Upper HB3 PHE 35 - HD2 PRO 36 3.92 11 0.06 0.22 + ++ +++*+ + ++ peak 5577 Upper QD PHE 35 - HZ PHE 35 3.66 20 0.12 0.13 ++*+++++++++++++++++ peak 4534 QD PHE 35 - HZ PHE 48 Upper QD PHE 35 - HG2 PRO 36 4.57 12 0.08 0.27 ++ ++++ ++*+ ++ peak 4650 QD PHE 35 - HG3 PRO 36 Upper QD PHE 35 - HD2 PRO 36 4.94 6 0.02 0.07 * + + + + + peak 5578 Upper QE PHE 35 - HA THR 37 3.94 8 0.03 0.09 ++ +* + + + + peak 5699 HZ PHE 35 - HA THR 37 HA THR 37 - HD22 ASN 42 HB2 GLU 50 - QB ALA 53 HB3 GLU 50 - QB ALA 53 HB VAL 76 - QB ALA 78 Upper HZ PHE 35 - QD PHE 48 3.11 20 0.56 0.67 ++++*+++++++++++++++ peak 4546 QD PHE 48 - HZ PHE 48 HZ PHE 48 - QD TYR 81 Upper HB2 PRO 36 - QG1 VAL 41 4.98 19 0.15 0.28 + ++*+++++++++++++++ peak 4350 HG2 PRO 36 - QG1 VAL 41 HG3 PRO 36 - QG1 VAL 41 HB ILE 40 - QG1 VAL 41 Upper HB3 PRO 36 - HG2 LYS 39 3.44 7 0.03 0.23 +++ + + +* peak 5532 HB3 PRO 36 - HD2 LYS 39 HB3 PRO 36 - HD3 LYS 39 QB ALA 28 - QG2 THR 37 QB ALA 28 - HG LEU 52 QB ALA 28 - QG2 VAL 65 Upper HG2 PRO 36 - H THR 37 4.20 14 0.07 0.17 + *++ ++ + +++++ ++ peak 115 HG3 PRO 36 - H THR 37 H THR 37 - HB3 PRO 44 H THR 37 - HB2 PRO 56 H THR 37 - HG3 PRO 56 H THR 37 - HB2 GLU 59 H THR 37 - HB3 GLU 59 Upper HG2 PRO 36 - QG2 THR 37 4.75 17 0.20 0.34 ++*++++++ ++++++ ++ peak 4274 HG3 PRO 36 - QG2 THR 37 QG2 THR 37 - HB3 PRO 44 Upper HD3 PRO 36 - HD2 ARG 69 4.08 8 0.04 0.19 + ++ +++ * + peak 5517 HA VAL 41 - HD2 ARG 69 HA VAL 41 - HD3 ARG 69 HG2 GLU 19 - HA GLU 87 HG3 GLU 19 - HA GLU 87 HG2 GLU 19 - HA THR 88 HG3 GLU 19 - HA THR 88 HG2 GLU 25 - HA THR 88 Upper H THR 37 - QD1 LEU 57 3.46 7 0.03 0.12 *+ ++ ++ + peak 4722 QD1 LEU 57 - H LEU 62 HA2 GLY 18 - QG2 VAL 65 HA3 GLY 18 - QG2 VAL 65 HA2 GLY 21 - QG2 VAL 65 HA3 GLY 21 - QG2 VAL 65 HA ALA 28 - QG2 VAL 65 HA THR 37 - QG2 VAL 65 HA LEU 62 - QG2 VAL 65 Upper HA THR 37 - QD1 LEU 62 3.42 18 0.18 0.36 +++ +++* +++++++++++ peak 2600 QD1 LEU 29 - HA LEU 62 HA LEU 62 - QD1 LEU 62 Upper HB THR 37 - H ASP 38 3.68 20 0.25 0.37 ++++++++*+++++++++++ peak 121 H ASP 38 - HA LYS 39 Upper H LYS 39 - HG2 LYS 39 3.92 9 0.15 0.65 + + + +*+ +++ peak 595 H LYS 39 - HB3 ARG 54 H LYS 39 - HG LEU 64 Upper H LYS 39 - HG3 LYS 39 3.99 7 0.05 0.48 + + +++* + peak 596 H LYS 39 - HG2 LYS 75 H LYS 39 - HG3 LYS 75 Upper H LYS 39 - HD2 LYS 39 3.93 12 0.13 0.47 ++ +++ + +++* ++ peak 598 H LYS 39 - HD3 LYS 39 Upper H LYS 39 - HA ALA 53 5.20 17 0.08 0.18 +* ++++++ +++++++ ++ peak 5702 H LEU 52 - HA ALA 53 HA ALA 53 - H LEU 64 Upper H LYS 39 - QG2 VAL 65 4.92 12 0.14 0.32 ++ + + +++ +++*+ peak 4715 H LEU 64 - QG2 VAL 65 Upper HA LYS 39 - HG3 LYS 39 3.40 9 0.04 0.19 + +++ +* + + + peak 1837 HA LYS 39 - HG2 LYS 75 HA LYS 39 - HG3 LYS 75 Upper HA LYS 39 - HD2 LYS 39 3.80 12 0.22 0.59 ++++++ ++*+ ++ peak 1839 HA LYS 39 - HD3 LYS 39 Upper HA LYS 39 - H VAL 76 3.08 14 0.13 0.32 ++++ *+ +++++ + + + peak 339 HA LEU 64 - H VAL 76 HA LYS 75 - H VAL 76 H VAL 76 - HA ALA 77 Upper HB2 LYS 39 - H VAL 76 3.70 7 0.02 0.14 + ++ * + + + peak 340 HB2 LYS 73 - H VAL 76 HB2 LYS 75 - H VAL 76 Upper HB3 LYS 39 - QG2 ILE 40 4.49 7 0.03 0.17 +*+ + ++ + peak 5108 HB3 LYS 39 - HG LEU 51 HB3 LYS 73 - QG1 VAL 76 HB3 LYS 73 - QG2 VAL 76 Upper HG2 LYS 39 - QG2 ILE 40 4.72 12 0.10 0.47 +*+ +++ +++ ++ + peak 5119 HG2 LYS 39 - QG2 VAL 41 HG2 LYS 39 - HG LEU 51 HG2 LYS 39 - QD1 LEU 86 Upper HG3 LYS 39 - QD1 LEU 51 4.20 6 0.02 0.13 ++ * + + + peak 5369 QD1 LEU 51 - QB ALA 53 HB2 ARG 26 - HA ALA 63 HB3 ARG 26 - HA ALA 63 HA ALA 63 - HB2 ARG 66 HA ALA 63 - HB ILE 68 HA ALA 63 - HB2 ARG 71 HA ALA 63 - HB3 ARG 71 Upper H ILE 40 - H ASN 49 3.70 9 0.04 0.14 + + + + +++* + peak 4425 H ASP 47 - H ASN 49 H ASN 49 - HE ARG 54 QG1 VAL 45 - HD21 ASN 49 QG1 VAL 45 - HE22 GLN 79 Upper H ILE 40 - QD1 LEU 52 4.51 18 0.08 0.18 ++++++ +++++++*+++ + peak 3866 QD1 LEU 52 - H ALA 53 Upper QG2 ILE 40 - HB3 ASN 42 4.98 6 0.02 0.15 +* ++++ peak 4361 QG2 VAL 41 - HB2 ASN 42 QG2 VAL 41 - HB3 ASN 42 Upper QG2 ILE 40 - HD22 ASN 42 4.77 15 0.05 0.12 + ++++++++ * ++ ++ + peak 4366 QG2 VAL 41 - HD22 ASN 42 HD22 ASN 42 - HG12 ILE 68 Upper QG2 ILE 40 - HB3 PRO 44 4.46 11 0.06 0.29 ++ * + ++++++ + peak 5216 HB3 MET 31 - QD2 LEU 43 QD2 LEU 43 - HB3 PRO 44 HB3 MET 31 - QD1 LEU 64 HB3 PRO 44 - QD1 LEU 64 Upper QG2 ILE 40 - H LEU 62 4.21 14 0.11 0.22 + ++ ++ ++ + +++++* peak 722 H LEU 62 - QD2 LEU 62 Upper QG2 ILE 40 - H ILE 68 3.45 7 0.02 0.10 +* + + ++ + peak 755 QG2 VAL 41 - H ILE 68 H ILE 68 - HG12 ILE 68 Upper HG13 ILE 40 - H ARG 69 3.80 15 0.15 0.33 +*+++++ ++++ + ++ + peak 762 QG1 VAL 65 - H ARG 69 H ARG 69 - HG2 ARG 69 Upper QG1 VAL 41 - HB2 ASN 42 4.95 11 0.04 0.18 ++ + ++ +++*+ + peak 4351 QG1 VAL 41 - HB3 ASN 42 Upper QG1 VAL 41 - HD22 ASN 42 4.30 7 0.02 0.12 + + + + +* + peak 4367 HD22 ASN 42 - QG2 ILE 68 Upper HA ASN 42 - H LEU 43 3.22 17 0.25 0.35 ++++ ++ +++++++*++ + peak 3824 HA ASN 42 - H LEU 51 Upper H LEU 43 - QD1 LEU 43 3.72 14 0.07 0.19 +++ ++ ++++* ++ ++ peak 624 H LEU 43 - QD2 LEU 64 H LEU 43 - QG2 ILE 89 Upper H LEU 43 - HD2 PRO 44 4.35 20 0.27 0.37 ++++*+++++++++++++++ peak 5640 H LEU 43 - HA PHE 48 Upper HB2 LEU 43 - HB3 ASP 47 3.79 16 0.06 0.16 ++++++++* +++++ ++ peak 4489 HB2 LEU 43 - HG2 GLN 61 HA ASP 24 - H ASN 49 HA ASP 46 - H ASN 49 H ASN 49 - HA ASP 67 Upper HG LEU 43 - QG1 VAL 65 4.88 15 0.10 0.21 +++*+++++ +++ + + + peak 4730 HG LEU 57 - QG1 VAL 65 HB2 LEU 64 - QG1 VAL 65 Upper QD1 LEU 43 - HD2 PRO 44 5.26 9 0.05 0.20 ++++ * ++ ++ peak 4402 HD2 PRO 44 - QD2 LEU 64 Upper QD1 LEU 43 - HA ASP 47 3.79 18 0.14 0.44 + +++++++++*+++++++ peak 5394 HA ASP 47 - QD1 ILE 89 HA GLU 25 - HB3 LEU 29 HA ARG 26 - HB3 LEU 29 HB3 LEU 29 - HA ARG 71 HA ARG 26 - HB3 LEU 62 HB3 LEU 62 - HA ARG 71 HA ARG 26 - HG LEU 62 HG LEU 62 - HA ARG 71 HA ARG 26 - HB3 LEU 86 Upper QD2 LEU 43 - QD PHE 48 3.94 12 0.05 0.14 +++ + ++++ + +* + peak 4580 QD2 LEU 43 - QD TYR 81 QE PHE 35 - QD1 LEU 51 Upper QD2 LEU 43 - QD PHE 48 4.21 20 0.19 0.31 +++++++++++++*++++++ peak 4582 QD2 LEU 43 - QD TYR 81 QE PHE 35 - QD1 LEU 52 Upper QD2 LEU 43 - H LEU 64 4.30 7 0.02 0.10 + * + + + ++ peak 733 H LEU 64 - QD1 LEU 64 Upper HA PRO 44 - QG1 VAL 45 4.95 20 0.10 0.17 ++++++++++++++++*+++ peak 5654 Upper HA PRO 44 - QG2 VAL 45 4.77 20 0.28 0.34 +++++++++*++++++++++ peak 5650 Upper HG2 PRO 44 - H ASN 49 4.40 8 0.02 0.07 * + + + ++ ++ peak 4480 HB VAL 45 - H ASN 49 H ASN 49 - HB2 GLU 50 H ASN 49 - HB3 GLU 50 Upper H VAL 45 - HA ASP 46 4.54 15 0.08 0.21 ++*++ ++ ++ ++++ ++ peak 5814 H VAL 45 - HA ASP 67 H ARG 66 - HA ASP 67 Upper QG1 VAL 45 - H ASN 49 3.93 20 0.15 0.22 ++++++*+++++++++++++ peak 4484 H ASN 49 - QD1 LEU 57 QB ALA 28 - HA ASN 49 HA ASN 49 - HB2 LEU 51 HA ASN 49 - HB2 LEU 52 Upper QG1 VAL 45 - H LEU 57 3.69 16 0.06 0.11 + * ++++++++++++ ++ peak 694 H LEU 57 - QD1 LEU 57 Upper QG2 VAL 45 - H ASP 46 4.07 20 0.20 0.23 ++++++++*+++++++++++ peak 165 Upper QG2 VAL 45 - HA ASP 46 4.71 20 0.05 0.11 ++++++++++++++*+++++ peak 4416 QG2 VAL 45 - HA ASP 67 Upper H ASP 47 - HB3 PHE 48 4.50 17 0.09 0.15 ++++*++ +++ +++++++ peak 4429 H ASP 47 - HB2 ASN 49 H ASP 47 - HB2 ASP 67 Upper HB2 ASP 47 - H GLU 50 3.95 7 0.02 0.09 + + + +++ * peak 184 HB3 ASN 49 - H GLU 50 Upper H PHE 48 - QD PHE 48 4.16 6 0.01 0.03 * + + +++ peak 644 Upper QE PHE 48 - H ASN 49 5.02 15 0.06 0.17 ++++++*+++ ++ + ++ peak 5667 Upper HA ASN 49 - HD21 ASN 49 5.08 9 0.04 0.14 + + + + +++* + peak 5669 HA ASN 49 - HE22 GLN 79 Upper H LEU 51 - HG LEU 51 4.14 20 0.27 0.42 +++++++++*++++++++++ peak 661 H LEU 51 - QD1 LEU 86 Upper HB2 LEU 51 - H LEU 52 3.31 9 0.03 0.09 + + + ++++ *+ peak 666 H LEU 52 - HB2 LEU 52 Upper HB2 LEU 51 - QE TYR 55 4.08 11 0.04 0.13 +* ++++ + + ++ + peak 4645 HG2 ARG 54 - QE TYR 55 Upper QD2 LEU 51 - QE TYR 55 3.76 17 0.12 0.30 ++ ++++++ ++ +*+++++ peak 5695 QD2 LEU 51 - QE TYR 81 HB2 SER 22 - QD2 LEU 52 HA LYS 32 - QD2 LEU 52 QD2 LEU 52 - HA ARG 54 QD2 LEU 52 - HA ARG 66 QD2 LEU 52 - HA ARG 70 Upper H LEU 52 - QD1 LEU 64 4.08 20 0.21 0.32 +++++++++*++++++++++ peak 2647 H LEU 64 - QD1 LEU 64 Upper QD1 LEU 52 - H ALA 53 4.63 6 0.01 0.08 + + + * + + peak 205 Upper H TYR 55 - HB3 TYR 55 3.56 18 0.16 0.31 ++ ++++++++*+++++ ++ peak 685 Upper H TYR 55 - HD2 PRO 56 4.03 20 0.28 0.34 ++*+++++++++++++++++ peak 4580 H TYR 55 - HD3 PRO 56 Upper HA TYR 55 - QE TYR 55 4.46 19 0.21 0.35 ++ +++++++++++++*+++ peak 4639 Upper HB2 PRO 56 - H LEU 57 3.87 15 0.11 0.21 + + +++++++ +*++ ++ peak 219 HG3 PRO 56 - H LEU 57 Upper HB3 PRO 56 - H LEU 57 3.74 14 0.08 0.35 + ++*++++ ++++ ++ peak 220 HG2 PRO 56 - H LEU 57 Upper H LEU 57 - HB3 LEU 57 3.66 15 0.09 0.16 + + +*+++++ ++++ ++ peak 691 Upper HB3 LEU 57 - H LYS 73 3.87 12 0.11 0.32 * ++ +++++++++ peak 789 QB ALA 63 - H LYS 73 H LYS 73 - HG2 LYS 73 H LYS 73 - HG3 LYS 85 Upper QG2 THR 58 - H GLU 59 3.83 9 0.05 0.18 + +++ + +* ++ peak 235 Upper HB2 LEU 64 - HA ASP 67 3.46 9 0.06 0.29 + + ++++ ++ * peak 4742 HB3 ARG 66 - HA ASP 67 HA ASP 67 - HB2 ARG 70 HA ASP 67 - HB3 ARG 70 Upper HB2 LEU 64 - H ARG 71 3.36 8 0.03 0.10 + +++ + * + + peak 306 HB3 ARG 66 - H ARG 71 HB2 ARG 70 - H ARG 71 HB3 ARG 70 - H ARG 71 Upper HB3 LEU 64 - H VAL 65 3.85 7 0.01 0.07 ++ * + + ++ peak 267 H VAL 65 - HG3 ARG 66 Upper H VAL 65 - QG1 VAL 65 3.65 8 0.03 0.11 +++ +++ + * peak 2664 Upper H ARG 69 - HD2 ARG 69 4.41 10 0.04 0.15 ++ + *++ ++++ peak 5820 H ARG 69 - HD3 ARG 69 H ARG 69 - HB VAL 76 Upper HB2 ARG 69 - HA2 GLY 72 4.62 6 0.05 0.31 ++ ++ * + peak 5844 HA2 GLY 72 - HB2 LYS 73 HA2 GLY 72 - HB2 LYS 75 HA2 GLY 72 - HB2 LYS 85 HA2 GLY 72 - HB ILE 89 Upper HB2 ARG 69 - H LYS 73 3.15 8 0.04 0.23 +++*+ + ++ peak 787 H LYS 73 - HB2 LYS 73 H LYS 73 - HB2 LYS 75 H LYS 73 - HB2 LYS 85 H LYS 73 - HB ILE 89 Upper HB2 ARG 69 - H VAL 76 3.78 11 0.04 0.17 + ++++++ + + *+ peak 341 HB3 LYS 73 - H VAL 76 HB3 LYS 75 - H VAL 76 Upper HB3 ARG 69 - H GLY 72 5.27 9 0.05 0.21 + ++ ++ + *++ peak 5839 HG3 ARG 69 - H GLY 72 H GLY 72 - HG3 LYS 73 Upper HB3 ARG 69 - H LYS 73 3.99 13 0.09 0.26 +++ ++++ +* + ++ + peak 790 HG3 ARG 69 - H LYS 73 H LYS 73 - HG3 LYS 73 Upper HB3 ARG 69 - QG1 VAL 76 3.97 6 0.02 0.17 + * + + + + peak 5854 HB3 ARG 69 - QG2 VAL 76 HG3 ARG 69 - QG1 VAL 76 HG3 ARG 69 - QG2 VAL 76 QG1 VAL 76 - QB ALA 77 QG2 VAL 76 - QB ALA 77 Upper HD2 ARG 69 - H VAL 76 3.16 7 0.08 0.53 + ++ + ++* peak 813 HD3 ARG 69 - H VAL 76 H VAL 76 - HB VAL 76 Upper HD2 ARG 69 - H ALA 77 3.73 10 0.11 0.62 +++++ * + + ++ peak 350 HD3 ARG 69 - H ALA 77 HB VAL 76 - H ALA 77 Upper H LYS 73 - HD2 LYS 73 4.41 13 0.04 0.11 *++ + + ++++ + ++ + peak 792 H LYS 73 - HD3 LYS 73 Upper HA LYS 73 - HG3 LYS 73 3.49 7 0.05 0.32 ++ ++ + +* peak 2963 HA LYS 73 - HG2 LYS 75 HA LYS 73 - HG3 LYS 75 Upper HB3 ASN 74 - HA ALA 77 4.20 8 0.06 0.28 * + +++ + + + peak 6130 HA ALA 77 - HB3 ASN 80 HA ALA 78 - HB3 ASN 80 HB3 ASN 80 - HA LYS 83 H MET 31 - H ASP 47 H ASN 42 - H ASP 47 H ASP 47 - H GLU 50 Upper QB ALA 77 - HA GLN 79 3.72 8 0.07 0.30 + + ++ ++ * + peak 5446 QB ALA 78 - HA GLN 79 VdW HA ILE 33 - CD PRO 34 2.60 20 0.26 0.31 ++*+++++++++++++++++ VdW C ILE 33 - H PHE 35 2.45 9 0.16 0.38 +++ + ++* + + VdW HA LEU 43 - CD PRO 44 2.60 16 0.23 0.30 + + +++++*+++++ +++ VdW CG1 VAL 45 - C VAL 45 2.90 20 0.30 0.31 ++++++++++++++*+++++ VdW HA TYR 55 - CD PRO 56 2.60 8 0.18 0.31 + * + + ++ ++ VdW CG1 VAL 65 - C VAL 65 2.90 13 0.21 0.33 ++ ++ + +*+ +++++ 166 violated distance restraints. 6 violated van der Waals restraints. 0 violated angle restraints. RMSDs for residues 21..66: Average backbone RMSD to mean : 0.79 +/- 0.22 A (0.42..1.20 A; 20 structures) Average heavy atom RMSD to mean : 1.21 +/- 0.16 A (0.95..1.51 A; 20 structures)