Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 7.98 192 0.0143 0.94 4 7.1 0.30 1 0.9174 5.97 2 8.38 169 0.0145 1.04 3 7.8 0.33 1 1.0570 8.17 3 8.43 186 0.0149 1.09 2 7.4 0.31 1 1.0798 7.70 4 8.50 177 0.0148 1.03 2 8.0 0.33 1 1.1322 8.35 5 8.58 182 0.0150 1.09 2 7.6 0.33 1 1.0123 7.47 6 8.64 180 0.0151 1.10 2 6.8 0.33 1 1.0095 8.09 7 8.74 179 0.0152 1.11 1 7.4 0.33 1 1.0671 6.72 8 8.79 184 0.0150 1.12 2 8.2 0.29 1 1.4058 12.17 9 8.90 161 0.0154 0.98 2 7.7 0.32 1 0.9243 5.20 10 8.97 184 0.0152 1.09 3 7.8 0.32 1 1.1484 7.95 11 9.00 182 0.0153 1.02 3 8.3 0.33 1 0.8897 5.75 12 9.02 170 0.0152 1.10 3 8.2 0.33 1 0.9934 7.14 13 9.06 180 0.0154 1.10 3 7.5 0.32 1 1.0377 7.86 14 9.10 174 0.0153 1.00 3 8.3 0.33 0 0.8556 4.63 15 9.13 188 0.0151 1.06 3 8.3 0.32 1 1.6354 14.12 16 9.21 184 0.0154 1.06 4 8.4 0.32 1 1.0425 6.99 17 9.27 181 0.0151 1.11 6 8.8 0.32 1 1.1165 8.05 18 9.28 189 0.0153 1.06 3 8.1 0.32 1 1.5881 13.20 19 9.58 187 0.0158 1.04 1 8.3 0.31 2 1.2545 7.88 20 9.62 174 0.0156 1.11 3 8.5 0.33 1 1.4503 11.76 Ave 8.91 180 0.0151 1.06 3 7.9 0.32 1 1.1309 8.26 +/- 0.40 7 0.0003 0.05 1 0.5 0.01 0 0.2186 2.52 Min 7.98 161 0.0143 0.94 1 6.8 0.29 0 0.8556 4.63 Max 9.62 192 0.0158 1.12 6 8.8 0.33 2 1.6354 14.12 Cut 0.02 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H HIS 4 - HD3 ARG 66 5.91 17 0.08 0.27 ++++++++*++ + + ++++ peak 2264 H ARG 36 - HD3 ARG 66 HD3 ARG 66 - H VAL 67 Upper HB2 PRO 11 - H VAL 50 4.36 8 0.02 0.08 +* ++++ ++ peak 6631 HB3 MET 42 - H VAL 50 HG2 MET 42 - H VAL 50 H ASP 18 - HG3 GLU 49 HG3 GLU 49 - H VAL 50 H VAL 50 - HG2 GLU 56 Upper HB2 PRO 11 - H GLN 71 4.07 19 0.20 0.33 ++++*+ +++++++++++++ peak 6964 H GLN 71 - HG2 GLN 71 H GLN 71 - HB VAL 78 Upper HB2 PRO 11 - HE21 GLN 71 3.98 9 0.03 0.12 + + + + +*++ + peak 6975 HG2 GLN 71 - HE21 GLN 71 HE21 GLN 71 - HB VAL 78 Upper HB2 PRO 11 - HA ALA 77 4.47 14 0.04 0.13 +++ +++++ ++++ +* peak 8804 HB3 MET 42 - HA ALA 77 HB VAL 50 - HA ALA 77 HG2 GLU 56 - HA ALA 77 HG2 GLN 71 - HA ALA 77 HA ALA 77 - HB VAL 78 Upper HB2 PRO 11 - QG1 VAL 81 3.48 6 0.02 0.16 + ++ * ++ peak 6084 HG3 GLU 49 - QG1 VAL 81 HG2 GLU 56 - QG1 VAL 81 HB VAL 78 - QG1 VAL 81 H GLU 14 - H ARG 16 H ARG 16 - H ASP 18 Upper HB3 PRO 11 - H ASP 85 3.82 11 0.05 0.32 + ++++ + +++* + peak 7225 H GLU 56 - HB2 MET 59 HB3 ARG 66 - H ASP 85 HB3 LYS 84 - H ASP 85 Upper HG2 PRO 11 - HA THR 30 4.33 10 0.06 0.27 + +++++ + + +* peak 7659 HG2 PRO 11 - HA PHE 74 HB3 LYS 21 - HA THR 30 HB3 LYS 21 - HA PHE 74 HA THR 30 - HB2 ARG 31 HA THR 30 - HB3 ARG 31 HA THR 30 - HG2 ARG 63 HG2 ARG 63 - HA PHE 74 HA THR 30 - HB2 ARG 66 HB2 ARG 66 - HA PHE 74 Upper HG2 PRO 11 - HA3 GLY 47 3.13 6 0.03 0.14 + * + ++ + peak 1338 HB3 LYS 21 - HA3 GLY 47 HB2 ARG 31 - HA3 GLY 47 HB3 ARG 31 - HA3 GLY 47 HB3 LEU 41 - HA3 GLY 47 HA3 GLY 47 - HB3 GLU 49 HA3 GLY 47 - QE MET 76 HA3 GLY 47 - HB2 LYS 84 HA ILE 19 - QB ALA 39 HA LEU 35 - QB ALA 39 HA ARG 36 - QB ALA 39 QB ALA 39 - HA GLU 75 QB ALA 39 - HA VAL 81 Upper HG2 PRO 11 - HA ALA 48 4.65 19 0.07 0.17 ++++ ++++++++++*++++ peak 8866 HG2 PRO 11 - HA ALA 79 HB3 LEU 41 - HA ALA 79 HA ALA 48 - HB3 GLU 49 HB3 GLU 49 - HA ALA 79 HA ALA 48 - HB2 LEU 62 HB2 LEU 62 - HA ALA 79 HA ALA 48 - HB3 LEU 62 HB3 LEU 62 - HA ALA 79 HA ALA 48 - HB2 ARG 66 Upper HG2 PRO 11 - H ARG 66 3.30 7 0.14 0.51 + ++ +* + + peak 6901 HB3 LYS 21 - H ARG 66 HB2 ARG 31 - H ARG 66 HB3 ARG 31 - H ARG 66 H ARG 66 - HB2 ARG 66 H ARG 66 - HB2 LYS 84 Upper HG3 PRO 11 - QD1 LEU 41 3.75 10 0.05 0.32 ++++ + ++ ++ * peak 7669 HB3 ARG 36 - QD1 LEU 41 QD1 LEU 41 - HG3 PRO 43 QD1 LEU 41 - HB2 GLU 56 QD1 LEU 41 - QE MET 59 QD1 LEU 41 - HB2 ARG 65 QD1 LEU 41 - HG2 GLU 75 QD1 LEU 41 - HB3 LYS 80 QD1 LEU 41 - HB VAL 81 QD1 LEU 41 - QE MET 82 H THR 30 - HE3 LYS 37 H THR 30 - HB2 HIS 68 H THR 30 - HB3 HIS 68 H THR 30 - HB3 ASP 73 Upper HG3 PRO 11 - H MET 59 3.55 19 0.17 0.33 +++++++* +++++++++++ peak 6781 HB2 ARG 25 - H MET 59 HB3 ARG 36 - H MET 59 HB2 PRO 43 - H MET 59 HG3 PRO 43 - H MET 59 HB2 GLU 56 - H MET 59 H MET 59 - QE MET 59 H MET 59 - HB VAL 81 Upper HG3 PRO 11 - H TYR 60 3.99 15 0.13 0.29 +++++++ ++*+++ ++ peak 6796 HB2 ARG 25 - H TYR 60 HB3 ARG 36 - H TYR 60 HB2 PRO 43 - H TYR 60 HG3 PRO 43 - H TYR 60 HB2 GLU 56 - H TYR 60 QE MET 59 - H TYR 60 H TYR 60 - HB2 ARG 65 H TYR 60 - HB VAL 69 H TYR 60 - HG2 GLU 75 H TYR 60 - HB3 LYS 80 H TYR 60 - HB VAL 81 Upper HG3 PRO 11 - QG1 VAL 78 3.40 6 0.02 0.09 +* + ++ + peak 7089 HG3 PRO 43 - QG1 VAL 78 HG2 GLU 75 - QG1 VAL 78 QG1 VAL 78 - HB VAL 81 QG1 VAL 78 - QE MET 82 H ARG 16 - H VAL 78 H LYS 21 - H VAL 78 H GLY 32 - H VAL 78 H MET 76 - H VAL 78 Upper HD2 PRO 11 - H ALA 61 4.27 13 0.07 0.20 + ++++ ++ ++++* + peak 8717 HA ALA 39 - H ALA 61 HA2 GLY 58 - H ALA 61 QD1 ILE 33 - H GLU 72 QD1 LEU 41 - H GLU 72 H GLU 72 - QG1 VAL 78 H GLU 72 - QG2 VAL 81 Upper HD3 PRO 11 - H VAL 50 3.65 20 0.09 0.21 +++++++++++++++++*++ peak 7784 HB3 SER 24 - H VAL 50 HA THR 30 - H VAL 50 HA ILE 33 - H VAL 50 HA3 GLY 44 - H VAL 50 H ASP 18 - HA ALA 48 HA ALA 48 - H VAL 50 H VAL 50 - HA PHE 74 H VAL 50 - HA ALA 79 QD2 LEU 17 - QD1 LEU 35 QD1 ILE 19 - QD1 LEU 35 QD1 LEU 35 - QD1 LEU 41 QD1 LEU 35 - QD2 LEU 41 QD1 LEU 35 - QD1 LEU 62 QD1 LEU 35 - QD2 LEU 62 Upper HD3 PRO 11 - H HIS 68 3.99 19 0.14 0.31 +++++++*++++++++++ + peak 8446 HA THR 30 - H HIS 68 HA ILE 33 - H HIS 68 HA ALA 48 - H HIS 68 HA ALA 61 - H HIS 68 H HIS 68 - HA PHE 74 H HIS 68 - HA ALA 79 HG13 ILE 38 - H ALA 61 H ALA 61 - QG1 VAL 69 H ALA 61 - QG2 VAL 69 H ALA 61 - QG1 VAL 81 H ALA 61 - QG2 VAL 81 Upper HD3 PRO 11 - H HIS 68 4.80 13 0.09 0.33 +++ + + +++ ++ + + * peak 8050 HA THR 30 - H HIS 68 HA ILE 33 - H HIS 68 HA ALA 48 - H HIS 68 HA ALA 61 - H HIS 68 H HIS 68 - HA PHE 74 H HIS 68 - HA ALA 79 HA PRO 43 - QB ALA 45 HA PRO 43 - QB ALA 79 HA PRO 43 - HG3 LYS 80 Upper HA ASN 12 - HB VAL 67 4.64 19 0.09 0.15 ++++++++++++++++ *++ peak 8569 HA ARG 66 - HB VAL 67 HB VAL 67 - HA MET 82 Upper HA ASN 12 - QG1 VAL 67 5.10 20 0.48 0.56 +++++++++++++++++*++ peak 8570 HA ARG 66 - QG1 VAL 67 QG1 VAL 67 - HA MET 82 Upper HB3 ASN 12 - H ASN 28 3.35 19 0.11 0.24 +++++++*++ +++++++++ peak 6321 H ASN 28 - HB2 ASN 28 H ASN 28 - HB2 TYR 60 Upper HA GLU 13 - HB3 ARG 16 4.71 10 0.03 0.12 + + + ++* ++++ peak 8521 HB3 ARG 16 - HA VAL 53 HG2 MET 27 - HE ARG 66 HG3 MET 27 - HE ARG 66 HG3 GLU 64 - HE ARG 66 HE ARG 66 - HG3 MET 76 Upper HB2 GLU 13 - H ALA 15 3.22 7 0.02 0.14 + ++ + * + + peak 6074 HB2 GLU 14 - H ALA 15 HB3 GLU 14 - H ALA 15 H ALA 15 - HB ILE 19 H ALA 15 - HG12 ILE 19 H ALA 15 - HB2 LEU 20 Upper HB2 GLU 13 - H ARG 16 3.79 17 0.07 0.14 ++*+++++++ ++++++ + peak 311 HB2 GLU 14 - H ARG 16 HB3 GLU 14 - H ARG 16 H ARG 16 - HB ILE 19 H ARG 16 - HG12 ILE 19 H ARG 16 - HB2 GLU 75 HA ASP 18 - HB3 LYS 21 HA ASP 18 - HG2 ARG 25 HA ASP 18 - HG3 ARG 25 HA ASP 18 - HB2 ARG 31 HA ASP 18 - HB3 ARG 31 HA ASP 18 - HB3 GLU 49 HA ASP 18 - HB2 ARG 66 HA ASP 18 - HB2 LYS 84 Upper HB3 GLU 13 - H MET 82 3.38 11 0.07 0.20 ++++++ ++ + *+ peak 7164 HG3 GLU 13 - H MET 82 QE MET 27 - H MET 82 HB2 LEU 41 - H MET 82 HB3 PRO 43 - H MET 82 HG2 PRO 43 - H MET 82 H MET 82 - HB2 MET 82 Upper HA GLU 14 - HB2 MET 59 3.88 17 0.08 0.17 ++++++++ +++++*+++ peak 8600 HA LEU 20 - HB2 MET 59 HA GLU 40 - HB2 MET 59 HA2 GLY 52 - HB2 MET 59 HB2 PRO 43 - HA GLU 56 HA GLU 56 - HB2 MET 59 HB2 MET 59 - HA VAL 67 HB3 PRO 11 - HA HIS 68 HB3 ARG 66 - HA HIS 68 Upper H ALA 15 - QD1 ILE 38 4.51 15 0.07 0.18 +++* ++ +++ ++++++ peak 1333 H HIS 23 - QD1 ILE 38 QD1 ILE 38 - H ALA 39 Upper HA ALA 15 - H LEU 17 3.45 9 0.03 0.13 + + * ++++ ++ peak 7563 H LEU 17 - HA MET 59 H LEU 17 - HA GLN 83 QE MET 27 - H GLY 58 QE MET 27 - H GLU 64 Upper QB ALA 15 - H LEU 17 3.68 20 0.16 0.23 *+++++++++++++++++++ peak 6114 H LEU 17 - HG LEU 17 H LEU 17 - HG13 ILE 33 H LEU 17 - QB ALA 45 Upper QB ALA 15 - H ILE 33 3.54 13 0.13 0.60 + + + *+ + ++ +++ ++ peak 6397 HG LEU 17 - H ILE 33 H ILE 33 - HG13 ILE 33 Upper HA ARG 16 - HG2 ARG 16 3.62 10 0.04 0.16 + + + * ++ + ++ + peak 188 HA ARG 16 - HB3 GLU 75 HA ARG 16 - HB2 GLN 83 HA ARG 16 - HB3 GLN 83 Upper HA ARG 16 - QG2 ILE 19 3.91 10 0.02 0.08 + + * ++ +++++ peak 7958 QG2 ILE 19 - HA GLU 72 HA ARG 16 - HG13 ILE 22 HA ARG 16 - HG13 ILE 38 HA ARG 16 - QG1 VAL 50 QG1 VAL 50 - HA GLU 72 HG2 ARG 36 - H GLU 40 HG3 ARG 36 - H GLU 40 H GLU 40 - HG2 ARG 65 H GLU 40 - HG3 ARG 65 H GLU 40 - HD2 LYS 80 Upper HA ARG 16 - H LEU 41 4.47 11 0.06 0.22 ++ + *++ ++ + + + peak 8244 HA LEU 17 - H LEU 41 HA LYS 37 - H LEU 41 H LEU 41 - HA GLU 72 H GLY 44 - HB VAL 53 HB VAL 53 - H TYR 60 H TYR 60 - HG3 GLN 71 HB VAL 53 - H ALA 77 HG3 GLN 71 - H ALA 77 Upper HB2 ARG 16 - H LEU 17 3.62 14 0.08 0.19 ++++++* ++++++ + peak 6105 H LEU 17 - HB VAL 50 Upper HB2 ARG 16 - QD1 LEU 20 4.52 7 0.02 0.09 ++ + ++ * + peak 7599 QD1 LEU 20 - HB2 GLU 40 QD1 LEU 20 - HG2 GLU 40 QD1 LEU 20 - HB VAL 50 HD21 ASN 28 - HA HIS 68 Upper HB2 ARG 16 - QG2 VAL 53 3.01 8 0.02 0.12 +++ + *+++ peak 7582 HB VAL 50 - QG2 VAL 53 QG2 VAL 53 - HG2 GLU 56 QG2 VAL 53 - HG2 GLN 71 QG2 VAL 53 - HB VAL 78 QE MET 27 - QB ALA 57 Upper HB3 ARG 16 - H ASP 18 3.75 14 0.05 0.16 +++* ++ +++ ++ +++ peak 6239 HB3 ARG 16 - H VAL 50 QB ALA 45 - H VAL 50 H VAL 50 - QB ALA 79 HA GLU 14 - H SER 24 HA LEU 20 - H SER 24 H SER 24 - HA2 GLY 52 H SER 24 - HA GLU 56 H SER 24 - HA VAL 67 Upper HB3 ARG 16 - H LEU 20 4.46 9 0.03 0.10 +++ + + + +* + peak 8296 H LEU 20 - HG LEU 35 H LEU 20 - QB ALA 39 H LEU 20 - HG2 LYS 84 H LEU 20 - HG3 LYS 84 HG LEU 17 - QG2 THR 55 HG13 ILE 33 - QG2 THR 55 HG2 ARG 36 - QG2 THR 55 HG3 ARG 36 - QG2 THR 55 Upper HB3 ARG 16 - H GLU 49 3.87 7 0.01 0.07 + + + * + + + peak 7404 HG LEU 17 - H GLU 49 QB ALA 45 - H GLU 49 QB ALA 45 - H ASP 73 H GLU 49 - QB ALA 79 HG2 PRO 11 - QD1 ILE 19 HG2 PRO 11 - QD1 ILE 33 QD1 ILE 19 - HB3 LYS 21 QD1 ILE 19 - HB3 GLU 49 Upper HG2 ARG 16 - HG12 ILE 22 4.14 13 0.06 0.15 + + + +++ ++++++* peak 7634 HG12 ILE 22 - HB3 GLU 75 HG2 ARG 16 - HD2 LYS 26 HG2 ARG 16 - HD3 LYS 26 HG2 ARG 16 - HB2 LYS 37 HB2 LYS 37 - HB3 GLU 75 HG2 ARG 16 - HB3 LYS 37 HB3 LYS 37 - HB3 GLU 75 HB3 GLU 75 - QB ALA 77 HG2 ARG 16 - HD2 LYS 84 HG2 ARG 16 - HD3 LYS 84 HB2 LEU 29 - QG2 ILE 33 Upper H LEU 17 - QD1 LEU 17 3.98 6 0.04 0.15 ++ *+ ++ peak 6115 H LEU 17 - QD1 LEU 20 Upper H LEU 17 - QD2 LEU 17 4.18 6 0.01 0.05 +* + + + + peak 6116 Upper HG LEU 17 - QD2 LEU 35 4.13 18 0.08 0.18 +++++++++++ ++++*++ peak 7279 HG13 ILE 33 - QD2 LEU 35 QB ALA 15 - HB ILE 22 QB ALA 15 - HB2 LEU 62 QB ALA 15 - HB3 LEU 62 Upper QD1 LEU 17 - HA LEU 20 3.33 20 0.26 0.41 +++++++++++++++++++* peak 381 HA LEU 20 - QD1 LEU 20 Upper QD1 LEU 17 - H LYS 37 2.95 8 0.01 0.06 ++++ +* + + peak 8017 QD1 LEU 17 - QD TYR 60 HB3 ARG 16 - QE MET 42 QB ALA 39 - QE MET 42 QE MET 42 - QB ALA 45 QE MET 42 - HG3 LYS 80 Upper QD2 LEU 17 - HG3 MET 59 4.39 17 0.20 0.41 +++++++++ ++*+++ ++ peak 7279 QD1 LEU 41 - HG3 MET 59 QD2 LEU 41 - HG3 MET 59 HG3 MET 59 - QD1 LEU 62 HG3 MET 59 - QD2 LEU 62 QB ALA 15 - HB ILE 22 QB ALA 15 - HB2 LEU 62 QB ALA 15 - HB3 LEU 62 Upper H ASP 18 - HB3 LEU 20 3.46 7 0.03 0.17 * ++ + ++ + peak 7646 HB3 LEU 20 - H VAL 50 H ASP 18 - QB ALA 48 QB ALA 48 - H VAL 50 H VAL 50 - HG2 LYS 80 QD1 ILE 19 - H THR 30 H THR 30 - QD1 ILE 33 H THR 30 - QD1 LEU 41 H THR 30 - QG1 VAL 78 Upper HA ASP 18 - HE3 LYS 21 3.52 8 0.02 0.09 +++ + ++* + peak 6824 HE3 LYS 21 - HB2 SER 24 HE3 LYS 21 - HA VAL 69 HE3 LYS 21 - HA LYS 84 H GLY 44 - H LEU 62 H TYR 60 - H LEU 62 H LEU 62 - H ALA 77 Upper H ILE 19 - QG2 ILE 19 3.63 20 0.10 0.11 +++++++++*++++++++++ peak 6147 H ILE 19 - HG13 ILE 22 Upper HA ILE 19 - QD1 ILE 19 3.68 20 0.16 0.22 ++*+++++++++++++++++ peak 330 HA ILE 19 - QD1 ILE 33 Upper HB ILE 19 - HB2 LEU 62 4.39 6 0.05 0.22 + + + ++ * peak 8471 HB ILE 19 - HB3 LEU 62 HG12 ILE 19 - HB3 LEU 62 HB2 LEU 62 - HB2 ARG 63 HB3 LEU 62 - HB2 ARG 63 HB2 LEU 62 - HB3 ARG 63 HB3 LEU 62 - HB3 ARG 63 Upper QG2 ILE 19 - H SER 24 3.63 17 0.16 0.32 + +++++++++ ++++*++ peak 7784 HG13 ILE 22 - H SER 24 H SER 24 - QD1 LEU 29 H SER 24 - QD2 LEU 29 QD2 LEU 17 - QD1 LEU 35 QD1 ILE 19 - QD1 LEU 35 QD1 LEU 35 - QD1 LEU 41 QD1 LEU 35 - QD2 LEU 41 QD1 LEU 35 - QD1 LEU 62 QD1 LEU 35 - QD2 LEU 62 Upper QG2 ILE 19 - H ARG 25 4.33 8 0.02 0.10 + + * ++ ++ + peak 8142 HG13 ILE 22 - H ARG 25 H ARG 25 - QD1 LEU 29 H ARG 25 - HG13 ILE 38 H ARG 25 - QG1 VAL 50 H ARG 25 - QG2 VAL 50 H LYS 37 - QG2 VAL 50 QG2 VAL 50 - QD TYR 60 Upper QG2 ILE 19 - HA ASN 28 4.08 20 0.17 0.23 ++++++++++++++++*+++ peak 7586 HA ASN 28 - QD1 LEU 29 HA ASN 28 - HG13 ILE 38 HA ASN 28 - QG2 VAL 69 Upper QG2 ILE 19 - H LEU 29 3.52 16 0.07 0.16 ++*+++ ++ ++++ ++++ peak 6349 H LEU 29 - QD1 LEU 29 H LEU 29 - HG13 ILE 38 H LEU 29 - QG1 VAL 50 H LEU 29 - QG2 VAL 69 Upper QG2 ILE 19 - H THR 30 3.87 20 0.16 0.39 ++++++++++++++++++*+ peak 6358 QD1 LEU 29 - H THR 30 H THR 30 - HG13 ILE 38 H THR 30 - QG1 VAL 50 H THR 30 - QG2 VAL 69 Upper QG2 ILE 19 - H ILE 38 3.53 7 0.02 0.06 ++ + +* ++ peak 6498 HG13 ILE 22 - H ILE 38 H ILE 38 - HG13 ILE 38 H ILE 38 - QG1 VAL 50 Upper QG2 ILE 19 - QG1 VAL 53 3.50 8 0.02 0.10 ++ + + + ++* peak 8649 HG13 ILE 38 - QG1 VAL 53 QG1 VAL 50 - QG1 VAL 53 QG1 VAL 53 - QG2 VAL 69 QG1 VAL 53 - QG1 VAL 81 QG2 THR 30 - HE ARG 66 HE ARG 66 - QG2 THR 70 Upper QG2 ILE 19 - QG1 VAL 53 3.31 8 0.03 0.12 ++ *+ + ++ + peak 8151 HG13 ILE 38 - QG1 VAL 53 QG1 VAL 50 - QG1 VAL 53 QG1 VAL 53 - QG2 VAL 69 QG1 VAL 53 - QG1 VAL 81 HA ARG 16 - QG1 VAL 50 HA LEU 17 - QG1 VAL 50 HA LYS 37 - QG1 VAL 50 QG1 VAL 50 - HA GLU 72 Upper HG13 ILE 19 - H ILE 33 3.88 17 0.33 0.53 ++++++ *+++ +++++++ peak 6396 H ILE 33 - HG12 ILE 33 Upper QD1 ILE 19 - H LEU 20 4.47 8 0.02 0.09 *+ + ++ ++ + peak 374 H LEU 20 - QD1 ILE 33 QD1 ILE 19 - H GLY 52 QD1 ILE 19 - H ARG 66 QD1 ILE 19 - H LYS 84 Upper QD1 ILE 19 - QD1 LEU 20 3.56 20 0.17 0.32 +++++++++++++++*++++ peak 7440 QD1 LEU 20 - QD1 ILE 33 QD1 LEU 20 - QD1 LEU 41 QD1 LEU 20 - QD1 LEU 62 QD1 LEU 20 - QG1 VAL 78 Upper QD1 ILE 19 - HB THR 30 3.48 13 0.07 0.20 + +*++ ++++ + ++ + peak 7034 HB THR 30 - QD1 ILE 33 HB THR 30 - QD1 LEU 41 HB THR 30 - QD1 LEU 62 HB THR 30 - QG1 VAL 78 HA ARG 16 - H GLU 75 HA LEU 17 - H GLU 75 HA LYS 37 - H GLU 75 HA GLU 49 - H GLU 75 HA CYS 54 - H GLU 75 HA GLU 72 - H GLU 75 Upper QD1 ILE 19 - H ARG 65 4.49 9 0.04 0.18 + + + +++ + *+ peak 8040 QD1 LEU 41 - H ARG 65 QD2 LEU 41 - H ARG 65 QD1 LEU 62 - H ARG 65 QD2 LEU 62 - H ARG 65 HD2 ARG 16 - HB3 MET 42 HD2 ARG 16 - HG2 GLU 56 HB3 MET 42 - HE2 LYS 84 HB3 MET 42 - HE3 LYS 84 Upper QD1 ILE 19 - HE22 GLN 71 4.50 9 0.03 0.15 + + + *++ + + + peak 7968 QD1 ILE 33 - HE22 GLN 71 HE22 GLN 71 - QG1 VAL 78 QG2 THR 30 - HA LEU 41 HG2 LYS 37 - HA LEU 41 HA LEU 41 - QG2 VAL 78 Upper QD1 ILE 19 - HG3 GLU 75 3.91 9 0.03 0.11 * +++++ ++ + peak 7531 QD1 ILE 33 - HG3 GLU 75 QD1 LEU 41 - HG3 GLU 75 QD2 LEU 41 - HG3 GLU 75 QD1 LEU 62 - HG3 GLU 75 HG3 GLU 75 - QG1 VAL 78 HA ARG 25 - H MET 27 HA ARG 25 - H MET 59 Upper H LEU 20 - QD2 LEU 20 3.57 19 0.16 0.22 ++++++++++ *++++++++ peak 6169 H LEU 20 - QD1 ILE 22 H LEU 20 - QG2 ILE 38 H LEU 20 - HG3 LYS 51 Upper H LEU 20 - H ARG 65 3.17 14 0.07 0.17 +*+++++ +++++ + + peak 6890 H ARG 65 - H ARG 66 H ARG 65 - H LYS 84 Upper HA LEU 20 - QD2 LEU 20 3.07 11 0.11 0.28 +++ + +++ ++ + * peak 380 HA LEU 20 - QG2 ILE 38 HA LEU 20 - HG2 LYS 51 HA LEU 20 - HG3 LYS 51 Upper HB2 LEU 20 - QD2 LEU 29 3.59 12 0.05 0.16 + *+ ++ ++ +++++ peak 7979 HB2 LEU 20 - HB2 LEU 35 HB2 LEU 20 - QG2 VAL 50 QG2 THR 30 - QD2 LEU 41 HG2 LYS 37 - QD2 LEU 41 QD2 LEU 41 - HD2 LYS 51 QD2 LEU 41 - HD3 LYS 51 QD2 LEU 41 - QG2 VAL 78 Upper HB3 LEU 20 - H LYS 37 3.98 10 0.21 0.48 ++* ++ + ++ ++ peak 6473 H LYS 37 - HG3 LYS 37 Upper HB3 LEU 20 - QG1 VAL 81 4.57 15 0.06 0.12 + ++++ ++++ ++*++ + peak 8899 HG2 LYS 26 - QG1 VAL 81 HG3 LYS 26 - QG1 VAL 81 QB ALA 48 - QG1 VAL 81 QB ALA 61 - QG1 VAL 81 HG2 LYS 80 - QG1 VAL 81 Upper HG LEU 20 - HA LYS 21 3.84 20 0.14 0.24 +++++++++++++++++++* peak 435 HA LYS 21 - HD2 LYS 21 HA LYS 21 - HD3 LYS 21 HA LYS 21 - HG12 ILE 38 Upper HG LEU 20 - H ILE 22 3.74 17 0.10 0.28 ++++++++++ ++++*++ peak 6208 HD2 LYS 21 - H ILE 22 HD3 LYS 21 - H ILE 22 H ILE 22 - HG12 ILE 38 H ILE 22 - HB2 LYS 51 Upper HG LEU 20 - HA LYS 37 3.53 14 0.06 0.19 +++++ + + ++ +++ +* peak 1187 HA LYS 37 - HD2 LYS 37 HA LYS 37 - HD3 LYS 37 Upper QD1 LEU 20 - HG3 LYS 21 3.49 6 0.02 0.13 + + *+ ++ peak 8970 QD1 LEU 20 - HB3 LEU 35 QD1 LEU 20 - HD2 LYS 37 Upper QD2 LEU 20 - H LYS 21 3.88 18 0.15 0.26 +++++++++++ ++++ +*+ peak 6183 H LYS 21 - QD1 ILE 22 H LYS 21 - QG2 ILE 38 Upper QD2 LEU 20 - HG3 LYS 21 3.86 9 0.04 0.12 ++ + ++ ++ * + peak 8971 QD2 LEU 20 - HB3 LEU 35 QD2 LEU 20 - HD2 LYS 37 Upper QD2 LEU 20 - H ILE 38 3.64 11 0.04 0.10 + +++ + ++ +* + + peak 6496 QD1 ILE 22 - H ILE 38 H ILE 38 - QG2 ILE 38 Upper QD2 LEU 20 - QG2 VAL 50 3.94 8 0.02 0.07 + + +++ ++ * peak 8176 QD1 ILE 22 - QG2 VAL 50 QG2 ILE 38 - QG2 VAL 50 QG2 VAL 50 - HG2 LYS 51 QG2 VAL 50 - HG3 LYS 51 Upper H LYS 21 - HB3 LYS 21 3.44 10 0.03 0.07 + ++++ + + * ++ peak 6187 HB3 LYS 21 - H MET 76 H MET 76 - QE MET 76 Upper HB2 LYS 21 - H GLU 64 3.51 18 0.14 0.19 + ++++++*++ ++++++++ peak 6865 HB2 ARG 63 - H GLU 64 HB3 ARG 63 - H GLU 64 H GLU 64 - HB2 ARG 65 Upper HG2 LYS 21 - QD2 LEU 29 3.87 19 0.11 0.27 +++++++++++*+++++ ++ peak 7644 QD2 LEU 29 - QG2 THR 30 QD2 LEU 29 - HG2 LYS 37 QD2 LEU 29 - QG2 THR 70 QD2 LEU 29 - QG2 VAL 78 Upper HG3 LYS 21 - HE3 LYS 21 3.61 7 0.03 0.21 + + ++* ++ peak 526 HE3 LYS 21 - HD2 LYS 37 Upper HG3 LYS 21 - H ARG 36 3.60 14 0.14 0.31 +++++ ++ + ++*+++ peak 6445 HB3 LEU 29 - H ARG 36 HB3 LEU 35 - H ARG 36 H ARG 36 - HD2 LYS 37 H ARG 36 - HG2 ARG 65 H ARG 36 - HG3 ARG 65 Upper HG3 LYS 21 - H LYS 37 3.53 20 0.30 0.58 +++++*++++++++++++++ peak 6474 HB3 LEU 35 - H LYS 37 H LYS 37 - HD2 LYS 37 H LYS 37 - HD3 LYS 37 Upper HE2 LYS 21 - HB2 PHE 74 3.88 20 0.21 0.39 ++++*+++++++++++++++ peak 8948 HB2 CYS 54 - HB2 PHE 74 HB2 HIS 68 - HB2 PHE 74 HB3 HIS 68 - HB2 PHE 74 HB3 ASP 73 - HB2 PHE 74 Upper HE3 LYS 21 - H VAL 69 4.00 6 0.01 0.06 + + * ++ + peak 1877 HB3 ASN 28 - H VAL 69 H VAL 69 - HB2 PHE 74 HA ALA 57 - HB3 TYR 60 HA ALA 57 - HD2 ARG 63 Upper HB ILE 22 - HG12 ILE 22 2.40 20 0.28 0.40 ++++++++++++++++*+++ peak 562 HB ILE 22 - HD2 LYS 26 HB ILE 22 - HD3 LYS 26 HB ILE 22 - HD2 LYS 84 HB ILE 22 - HD3 LYS 84 HG12 ILE 22 - HB2 LEU 62 HG12 ILE 22 - HB3 LEU 62 Upper HB ILE 22 - HD2 HIS 23 4.59 6 0.02 0.12 + + ++ *+ peak 7479 HB ILE 22 - H ARG 25 HB ILE 22 - QD TYR 60 HB ILE 22 - QD PHE 74 HB ILE 22 - HZ PHE 74 Upper HB ILE 22 - HA ILE 38 4.49 6 0.02 0.09 + + + ++* peak 8359 HA ILE 38 - HB3 LEU 41 H ARG 31 - HA3 GLY 58 H GLU 56 - HA3 GLY 58 HA3 GLY 58 - H ARG 63 Upper QG2 ILE 22 - HD2 HIS 23 4.08 15 0.04 0.12 +*+++ ++ ++++++++ peak 7480 QG2 ILE 22 - H ARG 25 QG2 ILE 22 - QD PHE 74 QG2 ILE 22 - HZ PHE 74 Upper HG12 ILE 22 - H ILE 38 3.07 10 0.18 0.41 + ++ + * +++++ peak 6487 HB2 LYS 37 - H ILE 38 HB3 LYS 37 - H ILE 38 Upper HG12 ILE 22 - QD1 ILE 38 3.97 8 0.05 0.20 * ++ + ++++ peak 8987 HB2 LYS 37 - QD1 ILE 38 HB3 LYS 37 - QD1 ILE 38 QD1 ILE 38 - QB ALA 77 Upper HG12 ILE 22 - HE22 GLN 71 3.56 9 0.06 0.27 + ++ * + ++++ peak 8566 HD2 LYS 26 - HE22 GLN 71 HD3 LYS 26 - HE22 GLN 71 HB2 LYS 37 - HE22 GLN 71 HB3 LYS 37 - HE22 GLN 71 HB2 LYS 51 - HE22 GLN 71 HE22 GLN 71 - QB ALA 77 HE22 GLN 71 - HD2 LYS 84 HE22 GLN 71 - HD3 LYS 84 HB3 PRO 11 - HG3 ARG 16 HB3 PRO 11 - HG13 ILE 19 HB3 PRO 11 - HG12 ILE 33 HB3 PRO 11 - QG1 VAL 53 Upper QD1 ILE 22 - H LYS 51 3.74 7 0.05 0.23 ++ +* + + + peak 6653 H LYS 51 - HG2 LYS 51 H LYS 51 - HG3 LYS 51 Upper H SER 24 - HB2 SER 24 3.67 13 0.03 0.06 +++ +++++ +*+ + + peak 6250 H SER 24 - HA MET 27 H SER 24 - HA VAL 69 Upper H SER 24 - HA ARG 25 4.28 20 0.29 0.35 ++++++++++++*+++++++ peak 7516 Upper H ARG 25 - HB2 ARG 25 3.20 20 0.33 0.38 ++++++++++++*+++++++ peak 6264 H ARG 25 - HB ILE 33 H ARG 25 - QE MET 42 H ARG 25 - HB2 PRO 43 H ARG 25 - HB2 GLU 56 H ARG 25 - HB VAL 69 H ARG 25 - HB3 LYS 80 Upper H ARG 25 - HA GLU 56 4.12 17 0.16 0.38 ++++++*+++++++ ++ + peak 8633 H LYS 37 - HA GLU 40 H LYS 37 - HA GLU 56 HA GLU 56 - QD TYR 60 HA GLU 56 - H ALA 61 H SER 24 - H VAL 69 H THR 30 - H VAL 69 H GLY 52 - H VAL 69 H VAL 53 - H VAL 69 H VAL 69 - HE22 GLN 71 H VAL 69 - H LYS 84 Upper H ARG 25 - QG2 VAL 69 3.55 8 0.02 0.07 + + * + + + ++ peak 7559 QD TYR 60 - QG2 VAL 69 QG2 VAL 69 - QD PHE 74 QG2 VAL 69 - HZ PHE 74 QE MET 27 - HA ALA 39 QE MET 27 - HA2 GLY 58 QE MET 27 - HA GLU 75 Upper H ARG 25 - HA ALA 77 4.51 15 0.06 0.16 ++ +++ + ++++++*+ + peak 8537 QD TYR 60 - HA ALA 77 QD1 ILE 19 - HA ARG 65 QD1 LEU 41 - HA ARG 65 QD2 LEU 41 - HA ARG 65 QD1 LEU 62 - HA ARG 65 QD2 LEU 62 - HA ARG 65 Upper HA ARG 25 - HD2 ARG 25 4.08 7 0.05 0.19 ++ ++ + * + peak 684 HA ARG 25 - HD3 ARG 25 Upper HA ARG 25 - H GLY 44 3.21 10 0.09 0.19 + +++ ++ ++* + peak 6565 HA PRO 43 - H GLY 44 H GLY 44 - HA TYR 60 Upper HB2 ARG 25 - H ILE 38 4.15 6 0.02 0.17 + * ++ + + peak 6838 HB ILE 33 - H ILE 38 HB3 ARG 36 - H ILE 38 H ILE 38 - QE MET 42 H ILE 38 - HB VAL 67 H ILE 38 - HB VAL 81 HA ALA 15 - H ARG 63 HA MET 59 - H ARG 63 H ARG 63 - HA GLN 83 Upper HG2 ARG 25 - HG2 LYS 26 4.49 7 0.05 0.21 + ++ +* ++ peak 7540 HG3 ARG 25 - HG2 LYS 26 HG2 ARG 25 - HG3 LYS 26 HG3 ARG 25 - HG3 LYS 26 HG2 PRO 11 - QB ALA 61 HG2 ARG 25 - HG2 LYS 80 HG3 ARG 25 - HG2 LYS 80 Upper HG2 ARG 25 - H ALA 77 4.56 9 0.03 0.13 + ++++* + + + peak 7081 HG3 ARG 25 - H ALA 77 HB2 ARG 31 - H ALA 77 HB3 ARG 31 - H ALA 77 QE MET 76 - H ALA 77 Upper HG2 LYS 26 - H ARG 63 4.02 9 0.03 0.11 + +++ *+ + + + peak 8367 HG3 LYS 26 - H ARG 63 QB ALA 48 - H ARG 63 QB ALA 61 - H ARG 63 H ARG 63 - HG2 LYS 80 QE MET 27 - HA3 GLY 58 HB ILE 38 - HA3 GLY 58 HA3 GLY 58 - HB3 GLU 75 HA3 GLY 58 - HB2 MET 82 Upper HG2 LYS 26 - H LYS 80 4.15 16 0.07 0.27 +++ ++++++*+++ + ++ peak 7125 HG3 LYS 26 - H LYS 80 H LYS 80 - HG2 LYS 80 Upper HD2 LYS 26 - HD21 ASN 34 4.00 7 0.03 0.17 + *+ + ++ + peak 7332 HD3 LYS 26 - HD21 ASN 34 HD21 ASN 34 - HB2 LYS 37 HD21 ASN 34 - HB3 LYS 37 HD21 ASN 34 - HG LEU 62 HD21 ASN 34 - HD2 LYS 84 HD21 ASN 34 - HD3 LYS 84 HG2 GLU 14 - QD2 LEU 17 HG3 GLU 14 - QD2 LEU 17 QD2 LEU 17 - HB3 MET 42 QD2 LEU 17 - HG2 MET 42 Upper H MET 27 - QE MET 27 3.49 20 0.20 0.30 +++*++++++++++++++++ peak 6310 H MET 27 - HB ILE 38 H MET 27 - HB2 LEU 41 H MET 27 - HB2 MET 82 Upper HA MET 27 - QE MET 27 3.98 17 0.05 0.10 ++++++ +++ *+++++++ peak 834 QE MET 27 - HA GLU 64 QE MET 27 - HA VAL 69 Upper HA MET 27 - QE MET 27 4.01 20 0.15 0.18 ++++++++++++*+++++++ peak 799 HA MET 27 - HB ILE 38 HA MET 27 - HB2 LEU 41 Upper HA MET 27 - HB2 ASN 28 5.18 18 0.08 0.17 +++ ++++++ ++++++*++ peak 7602 HB3 ASN 12 - HA VAL 69 HB2 ASN 28 - HA VAL 69 Upper HB2 MET 27 - H MET 82 3.37 8 0.04 0.17 +++*+ + + + peak 7165 HB2 LEU 41 - H MET 82 HB3 GLU 75 - H MET 82 H MET 82 - HB3 MET 82 H MET 82 - HB2 GLN 83 H MET 82 - HB3 GLN 83 Upper HB2 MET 27 - QE MET 82 3.35 8 0.02 0.08 + ++++ ++ * peak 2794 HB2 LEU 41 - QE MET 82 HB3 MET 59 - QE MET 82 HB3 GLU 75 - QE MET 82 HB3 MET 82 - QE MET 82 Upper HG2 MET 27 - H MET 59 3.43 6 0.09 0.74 *+ + ++ + peak 6779 HG3 MET 27 - H MET 59 H MET 59 - HG2 MET 59 H MET 59 - HG3 MET 76 Upper HG2 MET 27 - HA TYR 60 5.77 17 0.27 0.51 ++++++++ +++ *+++ ++ peak 8420 HG3 MET 27 - HA TYR 60 HG2 MET 59 - HA TYR 60 HA TYR 60 - HG3 MET 76 Upper HG2 MET 27 - H MET 76 3.47 13 0.05 0.37 ++ +++* + + ++++ + peak 7066 HG3 MET 27 - H MET 76 HG2 MET 59 - H MET 76 H LYS 21 - HG3 MET 76 H MET 76 - HG3 MET 76 Upper QE MET 27 - H ASN 28 3.93 9 0.02 0.08 + *+ ++ ++ + + peak 6319 H ASN 28 - HB ILE 38 H ASN 28 - HB2 LEU 41 H ASN 28 - HB3 GLU 75 H ASN 28 - HB2 MET 82 Upper QE MET 27 - QG1 VAL 81 4.61 6 0.02 0.07 ++ *+ ++ peak 8895 HB3 PRO 43 - QG1 VAL 81 QG1 VAL 81 - HB2 MET 82 QG1 VAL 81 - HB3 MET 82 Upper H ASN 28 - HD22 ASN 28 4.91 11 0.04 0.12 ++++++ + ++ + * peak 6333 Upper H ASN 28 - QD2 LEU 29 4.80 6 0.01 0.05 + + + * ++ peak 7585 Upper HB2 ASN 28 - HG13 ILE 38 3.89 9 0.04 0.30 + ++++ *++ + peak 8594 HB2 ASN 28 - QG1 VAL 69 HB3 ASN 12 - QG2 VAL 69 HB2 ASN 28 - QG2 VAL 69 HG2 PRO 11 - H HIS 68 HB3 LYS 21 - H HIS 68 HB2 ARG 66 - H HIS 68 H HIS 68 - HB2 LYS 84 Upper HB3 ASN 28 - H LEU 29 4.39 13 0.08 0.20 +++++++ ++++*+ peak 6342 Upper HD21 ASN 28 - QG2 VAL 67 4.21 13 0.09 0.23 +++++ +++ *+ ++ + peak 8663 HD2 HIS 23 - H GLN 71 H ARG 25 - H GLN 71 H LYS 37 - H GLN 71 QD TYR 60 - H GLN 71 H GLN 71 - QD PHE 74 H GLN 71 - HZ PHE 74 Upper HD22 ASN 28 - H VAL 69 3.43 8 0.03 0.12 ++ + ++ + + * peak 8231 H ILE 33 - H VAL 69 H VAL 69 - QE PHE 74 QD1 ILE 19 - QG1 VAL 53 QD1 ILE 33 - QG1 VAL 53 QD1 LEU 41 - QG1 VAL 53 QG1 VAL 53 - QG1 VAL 78 Upper HD22 ASN 28 - H VAL 69 4.20 7 0.03 0.12 +*+ ++ + + peak 8996 H ILE 33 - H VAL 69 H VAL 69 - QE PHE 74 H ALA 45 - HB2 GLU 64 HB2 GLU 64 - HE ARG 66 Upper H LEU 29 - HB3 LEU 29 3.61 17 0.08 0.17 +++++++++++*+++ ++ peak 6347 H LEU 29 - HB3 LEU 35 H LEU 29 - HD2 LYS 37 H LEU 29 - HG12 ILE 38 Upper H LEU 29 - QD2 LEU 29 3.74 19 0.12 0.23 +++++++++++*+++ ++++ peak 6350 H LEU 29 - HB2 LEU 35 Upper HB2 LEU 29 - H ARG 36 3.20 7 0.13 0.38 ++ + *++ + peak 6450 HG LEU 29 - H ARG 36 H ARG 36 - HB2 ARG 36 H ARG 36 - HB3 GLU 56 H ARG 36 - HG2 ARG 63 Upper HB3 LEU 29 - H LEU 35 3.48 17 0.07 0.12 ++++++++ +++ ++*+++ peak 6435 H LEU 35 - HB3 LEU 35 Upper QD1 LEU 29 - HE21 GLN 71 4.16 6 0.01 0.05 + + ++ *+ peak 9007 HG13 ILE 38 - HE21 GLN 71 QG1 VAL 50 - HE21 GLN 71 HB2 GLU 49 - HG2 GLU 75 HB VAL 53 - HG2 GLU 75 HG3 GLN 71 - HG2 GLU 75 HG2 GLU 75 - HG2 MET 82 Upper HA THR 30 - HD2 ARG 63 5.02 17 0.06 0.14 + +++++++++ ++++ +*+ peak 2085 HA ARG 63 - HD2 ARG 63 Upper HB THR 30 - H GLN 71 3.83 9 0.04 0.12 ++ +++ + ++* peak 8378 HA TYR 60 - H GLN 71 HA LEU 62 - H GLN 71 H GLN 71 - HA ASP 73 HG3 ARG 16 - QE MET 59 HB2 LEU 17 - QE MET 59 QG2 VAL 53 - QE MET 59 QG2 THR 55 - QE MET 59 Upper HB THR 30 - HA GLU 72 4.34 20 0.38 0.47 +++++++*++++++++++++ peak 8716 HA ARG 16 - HA ASP 73 HA GLU 72 - HA ASP 73 Upper HB THR 30 - H ALA 77 3.71 6 0.02 0.12 ++ + + * + peak 8532 HA ARG 31 - H ALA 77 HA TYR 60 - H ALA 77 HA LEU 62 - H ALA 77 HA ASP 73 - H ALA 77 HB THR 30 - HA ARG 65 HA ARG 31 - HA ARG 65 HA PRO 43 - HA ARG 65 HA TYR 60 - HA ARG 65 HA LEU 62 - HA ARG 65 HA ARG 65 - HA ASP 73 Upper H ARG 31 - HG3 ARG 31 3.98 7 0.04 0.20 +*++ + ++ peak 6373 H ARG 31 - HG LEU 62 H ARG 31 - HB3 MET 76 Upper HA ARG 31 - HG3 ARG 31 3.50 10 0.08 0.30 + ++++* + + ++ peak 930 HA ARG 31 - HB3 MET 76 Upper HG2 ARG 31 - HA ARG 63 3.66 8 0.03 0.21 * + + + + + ++ peak 2042 HA ARG 63 - HG3 ARG 63 Upper HG3 ARG 31 - H ARG 63 4.21 16 0.24 0.42 +++++ +++++++ + +*+ peak 6846 HG LEU 62 - H ARG 63 Upper HD2 ARG 31 - HA ARG 63 4.39 18 0.11 0.17 + ++++*++++ ++++++++ peak 2094 HD3 ARG 31 - HA ARG 63 HA ARG 63 - HD3 ARG 63 Upper H ILE 33 - QG2 ILE 33 3.19 14 0.08 0.22 + ++++ + +*++++ + + peak 6395 Upper H ILE 33 - QD1 ILE 33 3.99 20 0.25 0.36 +*++++++++++++++++++ peak 6398 H ILE 33 - QG1 VAL 78 Upper H ILE 33 - H ASN 34 4.40 20 0.23 0.24 +++++++++*++++++++++ peak 6399 Upper HA ILE 33 - QD1 ILE 33 3.59 13 0.06 0.11 + + + *++ +++++++ peak 1002 HA ILE 33 - QG1 VAL 78 Upper HB ILE 33 - HB2 LEU 62 3.65 13 0.06 0.23 ++++++ ++++ * + + peak 8542 HB ILE 33 - HB3 LEU 62 HB3 ARG 36 - HB2 LEU 62 HB3 ARG 36 - HB3 LEU 62 QE MET 42 - HB2 LEU 62 QE MET 42 - HB3 LEU 62 HB2 MET 59 - HB2 LEU 62 HB2 MET 59 - HB3 LEU 62 HD3 PRO 11 - H ARG 66 HA THR 30 - H ARG 66 HA ALA 61 - H ARG 66 HA ARG 63 - H ARG 66 Upper HB ILE 33 - HB2 LEU 62 3.95 18 0.11 0.29 +++++++ +++++++ *+++ peak 8841 HB ILE 33 - HB3 LEU 62 HB3 ARG 36 - HB2 LEU 62 HB3 ARG 36 - HB3 LEU 62 QE MET 42 - HB2 LEU 62 QE MET 42 - HB3 LEU 62 HB2 MET 59 - HB2 LEU 62 HB2 MET 59 - HB3 LEU 62 H LEU 29 - QG2 VAL 78 H ALA 57 - QG2 VAL 78 QG2 VAL 78 - H VAL 81 QG2 VAL 78 - H MET 82 Upper HA ASN 34 - HD22 ASN 34 3.50 13 0.05 0.25 ++ + ++ + *+ +++ ++ peak 1049 Upper HB2 ASN 34 - HD22 ASN 34 4.05 14 0.03 0.04 ++ + +*+++ +++++ + peak 6423 Upper HB3 ASN 34 - HB2 LYS 37 4.02 10 0.05 0.19 +++ ++ + + *++ peak 8909 HB3 ASN 34 - HB3 LYS 37 HB3 ASN 34 - HD2 LYS 84 HB3 ASN 34 - HD3 LYS 84 HB3 ARG 16 - H MET 82 HG LEU 17 - H MET 82 QB ALA 45 - H MET 82 QB ALA 79 - H MET 82 HG3 LYS 80 - H MET 82 Upper HD22 ASN 34 - HB2 LYS 37 3.66 12 0.05 0.15 + *++ ++ + ++++ + peak 7554 HD22 ASN 34 - HB3 LYS 37 HD22 ASN 34 - HD3 LYS 84 HA ARG 25 - H MET 27 H MET 27 - HB THR 55 H MET 27 - HA ALA 77 Upper HB3 LEU 35 - HA LYS 37 3.53 14 0.06 0.19 +++++ + + ++ +++ +* peak 1186 HA LYS 37 - HD2 LYS 37 HA LYS 37 - HD3 LYS 37 Upper QD1 LEU 35 - H VAL 67 3.67 20 0.09 0.11 ++++++++++++++*+++++ peak 6919 H VAL 67 - QG1 VAL 67 Upper H ARG 36 - HG2 ARG 36 3.63 13 0.11 0.36 ++++++ * + +++ ++ peak 6453 H ARG 36 - HG3 ARG 36 Upper H ARG 36 - H ARG 66 2.42 20 0.59 0.83 ++++++++++*+++++++++ peak 6907 H ARG 66 - H VAL 67 Upper H ARG 36 - HB2 ARG 66 4.00 20 0.50 0.59 +++++++++++++++*++++ peak 2219 HB2 ARG 66 - H VAL 67 Upper H ARG 36 - HB3 ARG 66 3.95 20 0.27 0.35 +++++++++++++++++++* peak 2228 HB3 ARG 66 - H VAL 67 Upper HB3 ARG 36 - QG2 THR 55 3.87 14 0.06 0.16 + +++ * ++++++++ + peak 8293 HB2 PRO 43 - QG2 THR 55 QG2 THR 55 - HB2 GLU 56 QG2 THR 55 - HB2 MET 59 QG2 THR 55 - QE MET 59 QG2 THR 55 - HB VAL 81 Upper HG2 ARG 36 - H LYS 37 4.00 10 0.05 0.15 ++ +++ *++ ++ peak 6466 HG3 ARG 36 - H LYS 37 H LYS 37 - HG2 ARG 65 H LYS 37 - HG3 ARG 65 H LYS 37 - HD2 LYS 80 Upper HE ARG 36 - HA ARG 65 4.42 8 0.02 0.07 ++ + + ++ * + peak 8511 H GLY 58 - HA ARG 65 H GLU 64 - HA ARG 65 Upper H LYS 37 - HG2 LYS 37 4.25 11 0.18 0.39 +++ ++ +* ++ ++ peak 6472 H LYS 37 - QG2 VAL 78 Upper H LYS 37 - H ALA 61 2.40 20 0.68 0.83 +++++++++++*++++++++ peak 6814 QD TYR 60 - H ALA 61 Upper HA LYS 37 - HG2 LYS 37 4.16 7 0.02 0.08 + + * + + ++ peak 1184 Upper HB2 LYS 37 - HE21 GLN 71 3.25 7 0.03 0.15 + + + *+++ peak 7034 HB3 LYS 37 - HE21 GLN 71 HE21 GLN 71 - HD2 LYS 84 HE21 GLN 71 - HD3 LYS 84 HA ARG 16 - H GLU 75 HA LEU 17 - H GLU 75 HA LYS 37 - H GLU 75 HA GLU 49 - H GLU 75 HA CYS 54 - H GLU 75 HA GLU 72 - H GLU 75 Upper H GLU 40 - H VAL 78 3.87 20 0.13 0.32 ++++++++++*+++++++++ peak 311 H ALA 57 - H VAL 78 H VAL 78 - H VAL 81 HA ASP 18 - HB3 LYS 21 HA ASP 18 - HG2 ARG 25 HA ASP 18 - HG3 ARG 25 HA ASP 18 - HB2 ARG 31 HA ASP 18 - HB3 ARG 31 HA ASP 18 - HB3 GLU 49 HA ASP 18 - HB2 ARG 66 HA ASP 18 - HB2 LYS 84 Upper H LEU 41 - HB3 LEU 41 3.47 19 0.09 0.14 +++ *+++++++++++++++ peak 6545 H LEU 41 - HB2 LEU 62 H LEU 41 - HB3 LEU 62 Upper QE MET 42 - HB2 MET 82 3.02 9 0.10 0.23 +++++ * + + + peak 2764 HB3 GLU 13 - HB2 PRO 43 HB2 PRO 43 - HB2 MET 82 HB3 GLU 13 - HB2 GLU 56 HB VAL 81 - HB2 MET 82 HB3 GLU 13 - QE MET 82 HB2 MET 82 - QE MET 82 Upper HB2 PRO 43 - HB3 MET 59 2.96 15 0.20 0.41 ++++++++* ++ +++ + peak 1922 HG3 PRO 43 - HB3 MET 59 HB2 GLU 56 - HB3 MET 59 HB3 MET 59 - QE MET 59 Upper HG2 PRO 43 - QG1 VAL 81 4.72 8 0.02 0.06 + + ++ * ++ + peak 9012 HG3 GLU 56 - QG1 VAL 81 HB2 LYS 80 - QG1 VAL 81 Upper HA SER 46 - HA3 GLY 47 4.53 9 0.03 0.11 * + + ++ + ++ + peak 8102 HA3 GLY 47 - HA ASP 85 Upper HB3 SER 46 - HA ASP 85 4.02 20 0.32 0.40 ++++++++++++*+++++++ peak 8939 HA LYS 84 - HA ASP 85 Upper H GLU 49 - HB2 GLU 49 3.47 9 0.04 0.12 + ++ + * ++ + + peak 6615 HB2 GLU 49 - H ASP 73 Upper H GLU 49 - HB2 ASP 73 3.40 15 0.13 0.17 ++++++ ++ +* +++++ peak 7012 H ASP 73 - HB2 ASP 73 H GLU 49 - HB3 PHE 74 H ASP 73 - HB3 PHE 74 Upper H LYS 51 - HB3 LYS 51 3.22 7 0.04 0.14 + + + + + +* peak 6651 H LYS 51 - HD2 LYS 51 H LYS 51 - HD3 LYS 51 Upper H GLY 52 - QG2 THR 55 4.57 9 0.03 0.14 + + ++ +++ + * peak 7858 H VAL 53 - QG2 THR 55 QG2 THR 55 - HE22 GLN 71 HB3 ASN 34 - H LYS 37 H LYS 37 - HG3 MET 59 Upper H GLY 52 - H GLU 56 4.31 7 0.02 0.05 +++ * + ++ peak 7222 H LYS 84 - H ASP 85 Upper HA3 GLY 52 - H ALA 57 4.35 8 0.03 0.09 +*+ +++++ peak 6745 HA THR 55 - H ALA 57 H ALA 57 - HA3 GLY 58 H ALA 57 - HA GLN 71 Upper HB VAL 53 - H GLN 71 4.19 20 0.24 0.38 ++++++++++++++++++*+ peak 6965 H GLN 71 - HG3 GLN 71 Upper HA THR 55 - H MET 59 3.35 16 0.05 0.09 +++++++ *+++++++ + peak 6775 HA3 GLY 58 - H MET 59 H MET 59 - HA ARG 65 Upper H GLU 56 - HB2 GLU 56 3.34 17 0.12 0.21 ++*+++++ +++++++++ peak 6735 H GLU 56 - HB2 MET 59 H GLU 56 - QE MET 59 H GLU 56 - HB VAL 81 Upper HA GLU 56 - H GLU 64 4.19 20 0.20 0.28 +++++++++++++++++*++ peak 8498 HA3 GLY 58 - H GLU 64 H GLU 64 - HA ARG 65 Upper H ALA 57 - QG2 VAL 81 3.75 6 0.02 0.07 + * + ++ + peak 2748 QG2 VAL 81 - H MET 82 Upper H ALA 57 - H MET 82 2.60 12 0.03 0.10 ++ + + ++++ +*++ peak 7158 H VAL 81 - H MET 82 Upper HA ALA 57 - HA TYR 60 4.17 16 0.08 0.35 ++ ++ ++++ ++++++* + peak 8142 HA ALA 57 - HA ASP 73 H ARG 25 - QG2 VAL 50 H LYS 37 - QG2 VAL 50 QG2 VAL 50 - QD TYR 60 Upper H GLY 58 - HA ARG 66 4.61 10 0.07 0.21 + +++ + ++++ * peak 8555 H GLU 64 - HA ARG 66 HA ARG 66 - HE ARG 66 Upper HG2 MET 59 - HB2 LEU 62 5.16 7 0.04 0.16 +++ ++ *+ peak 8710 HG2 MET 59 - HB3 LEU 62 HB2 LEU 62 - HG3 MET 76 HB3 LEU 62 - HG3 MET 76 HB3 LYS 51 - HE21 GLN 71 HD2 LYS 51 - HE21 GLN 71 HD3 LYS 51 - HE21 GLN 71 Upper H TYR 60 - HB3 TYR 60 3.47 12 0.02 0.05 ++++ ++ *+ + ++ + peak 6799 H TYR 60 - HD2 ARG 63 Upper HA TYR 60 - QE TYR 60 4.83 20 0.14 0.49 +++++++++++++++++++* peak 1953 Upper HB3 TYR 60 - H ALA 61 3.64 19 0.10 0.36 +++++++*+++++++++++ peak 6813 H ALA 61 - HD2 ARG 63 Upper H ALA 61 - HB2 LEU 62 4.37 19 0.19 0.32 +++++++++*++++ +++++ peak 8447 H ALA 61 - HB3 LEU 62 H ALA 61 - HB2 MET 76 Upper HA ARG 63 - HG2 ARG 63 3.84 9 0.03 0.10 ++ + + + ++ +* peak 2041 Upper HB2 ARG 63 - HG3 GLU 64 4.23 12 0.05 0.27 + +++ ++ + *++++ peak 8503 HB3 ARG 63 - HG3 GLU 64 HG3 GLU 64 - HB2 ARG 65 HG3 GLU 64 - HB VAL 69 Upper H GLU 64 - HB2 GLU 64 3.51 20 0.18 0.22 +++++++++++++++*++++ peak 6871 H GLU 64 - HG3 GLU 72 Upper HB3 GLU 64 - H ARG 66 3.54 16 0.15 0.29 +++++++ *+++++ ++ + peak 6902 H ARG 66 - HB3 ARG 66 H ARG 66 - HB3 LYS 84 Upper HB3 GLU 64 - HE ARG 66 3.86 11 0.05 0.18 ++*+ + + + + ++ + peak 8524 HB3 ARG 66 - HE ARG 66 HE ARG 66 - HB3 LYS 84 Upper HB3 GLU 64 - H VAL 67 3.13 20 1.06 1.12 +++++++*++++++++++++ peak 6912 HB3 ARG 66 - H VAL 67 H VAL 67 - HB3 LYS 84 Upper HG3 GLU 64 - HG2 ARG 66 5.08 12 0.08 0.25 ++++* ++++ + ++ peak 9038 HG3 GLU 64 - HG3 ARG 66 HG2 ARG 66 - HG3 MET 76 H TYR 60 - QG2 VAL 67 Upper HB2 ARG 65 - HD2 ARG 65 3.61 7 0.01 0.04 ++ + *+ + + peak 2186 Upper HB2 ARG 65 - HD3 ARG 65 3.70 7 0.02 0.05 + +* + + + + peak 2195 Upper HB2 ARG 65 - H ARG 66 4.23 19 0.14 0.27 +++++++++++++ +++*++ peak 6894 Upper HG2 ARG 65 - H ARG 66 4.62 12 0.10 0.22 + ++ *+++++ ++ + peak 6897 HG3 ARG 65 - H ARG 66 Upper H ARG 66 - H VAL 67 2.58 20 0.43 0.67 ++++++++++*+++++++++ peak 6909 H VAL 67 - H LYS 84 Upper HB2 ARG 66 - H VAL 67 4.05 20 0.45 0.54 +++++++++++++++*++++ peak 6911 H VAL 67 - HB2 LYS 84 Upper HG2 ARG 66 - H VAL 67 3.97 20 0.47 0.59 +++++++*++++++++++++ peak 6914 HG3 ARG 66 - H VAL 67 Upper QG2 VAL 67 - H HIS 68 3.73 20 0.10 0.21 ++++++++++++++++*+++ peak 6927 Upper HB2 HIS 68 - H VAL 69 3.46 18 0.17 0.40 +++++++* ++++++++++ peak 6938 HB3 HIS 68 - H VAL 69 H VAL 69 - HB3 ASP 73 Upper QG1 VAL 69 - HB2 LYS 80 4.53 19 0.06 0.18 ++++++++++ ++++*++++ peak 8877 QG2 VAL 69 - HB2 LYS 80 HB2 LYS 80 - QG1 VAL 81 HB2 LYS 80 - QG2 VAL 81 Upper QG1 VAL 69 - QE MET 82 4.31 8 0.03 0.24 +++ + +* + + peak 8916 QG1 VAL 81 - QE MET 82 QG2 VAL 81 - QE MET 82 Upper HB3 GLN 71 - H GLU 72 3.85 20 0.10 0.17 +++++++++++++++++*++ peak 6990 Upper HA MET 76 - H ALA 79 3.35 18 0.07 0.18 +++ +++++++++ +*++++ peak 7102 H ALA 79 - HA LYS 80 Upper QB ALA 79 - HA LYS 80 3.07 6 0.09 0.32 + * ++ ++ peak 2628 HA MET 76 - HG3 LYS 80 HA LYS 80 - HG3 LYS 80 Upper H LYS 80 - HE2 LYS 80 5.65 7 0.02 0.10 + + * + + + + peak 2713 H LYS 80 - HE3 LYS 80 Upper H LYS 84 - HG2 LYS 84 3.89 6 0.03 0.15 + ++ ++ * peak 7215 H LYS 84 - HG3 LYS 84 Upper H LYS 84 - H ASP 85 4.41 6 0.01 0.06 * ++ + + + peak 7220 VdW CG2 ILE 33 - C ILE 33 2.90 20 0.32 0.33 +++++*++++++++++++++ VdW H TYR 60 - CG TYR 60 2.55 10 0.17 0.23 + +++ *+ ++++ Angle PHI VAL 67 -110.00 -54.00 18 8.23 14.12 ++++++++ ++++ *+++++ 216 violated distance restraints. 2 violated van der Waals restraints. 1 violated angle restraint. RMSDs for residues 12..82: Average backbone RMSD to mean : 0.56 +/- 0.11 A (0.40..0.87 A; 20 structures) Average heavy atom RMSD to mean : 1.13 +/- 0.12 A (0.96..1.47 A; 20 structures)