Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 164.65 87 0.1819 2.39 152 103.1 0.68 60 7.1753 28.47 2 166.21 73 0.1799 2.06 163 107.3 0.74 48 6.8380 38.49 3 167.86 85 0.1833 2.98 144 104.8 0.63 52 7.8838 43.27 4 170.86 82 0.1752 1.85 179 114.8 0.70 61 9.0555 46.68 5 173.90 79 0.1841 2.42 161 103.3 0.63 64 8.4907 37.50 6 180.39 83 0.1885 2.43 168 110.9 0.64 59 8.0160 37.91 7 181.17 99 0.1911 2.47 164 105.3 0.67 63 7.9298 36.13 8 182.70 92 0.1874 2.43 168 110.9 0.62 63 8.5568 40.11 9 185.68 95 0.1938 2.47 171 114.3 0.70 62 7.5608 35.49 10 186.39 100 0.1950 2.33 166 111.8 0.60 56 7.6199 32.61 11 186.41 97 0.1935 2.18 166 115.5 0.62 52 7.2890 37.49 12 188.24 114 0.1961 2.47 173 114.8 0.84 57 7.5216 40.78 13 189.17 85 0.1924 2.69 177 118.4 0.73 61 8.0031 34.54 14 198.69 106 0.1957 2.20 177 118.4 0.57 64 9.6759 51.18 15 201.76 88 0.1936 2.68 188 118.2 0.62 60 9.8417 48.85 16 202.89 90 0.1999 2.90 201 121.6 0.78 72 7.8459 31.66 17 202.93 97 0.1974 2.38 203 135.2 0.75 66 7.8896 39.91 18 202.99 102 0.2052 2.27 156 107.2 0.88 53 8.5595 38.34 19 205.57 96 0.1904 2.04 169 109.4 0.75 5711.7327 63.20 20 206.09 90 0.2029 2.82 175 112.8 0.74 74 9.2488 39.67 Ave 187.23 92 0.1914 2.42 171 112.9 0.70 60 8.3367 40.11 +/- 13.53 10 0.0075 0.28 14 7.3 0.08 6 1.1082 7.55 Min 164.65 73 0.1752 1.85 144 103.1 0.57 48 6.8380 28.47 Max 206.09 114 0.2052 2.98 203 135.2 0.88 7411.7327 63.20 Cut 0.60 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H GLN 16 - H LEU 17 3.38 12 0.59 0.95 +++ + + +++ * + ++ peak 222 Upper HA GLN 16 - HB3 LEU 17 3.73 11 0.67 1.13 ++ + ++ +++ +*+ peak 58 Upper HB3 LEU 17 - HD2 HIS 18 4.23 10 0.67 1.72 ++ +++ ++ + * + peak 689 Upper HD2 HIS 18 - H SER 81 4.21 6 0.65 2.90 ++ + * + + peak 489 Upper HB2 ASN 19 - QG2 VAL 20 3.78 12 0.75 1.46 ++ +++ ++++ ++* peak 123 Upper H VAL 20 - HB3 LEU 76 3.58 6 0.41 1.77 +*+ ++ + peak 797 Upper H VAL 20 - H GLY 78 4.82 6 0.44 1.22 + ++ + * + peak 951 Upper H VAL 20 - QD2 LEU 87 5.02 13 0.74 1.78 ++ + +++ ++++ * ++ peak 807 Upper HB VAL 20 - HB2 LEU 76 4.27 6 0.58 1.48 +++ * ++ peak 1401 Upper QG1 VAL 20 - HB3 PHE 21 4.00 6 0.31 1.08 ++ * + ++ peak 1407 Upper QG1 VAL 20 - HG LEU 87 3.22 10 0.75 1.74 + + + ++ ++*++ peak 1818 Upper QG2 VAL 20 - QD1 LEU 87 3.38 6 0.44 1.88 + + + + + * peak 1406 Upper H PHE 21 - QD1 ILE 102 5.12 9 0.66 1.22 +++ + + +*+ + peak 2350 Upper HB2 PHE 21 - H TYR 23 4.73 17 0.77 1.31 +++++ +++++ *++++++ peak 1790 Upper HB2 PHE 21 - HG LEU 47 4.60 6 0.41 1.14 * + ++ ++ peak 2450 Upper QG1 VAL 22 - H GLN 27 4.02 6 0.46 0.91 * + ++ + + peak 1050 Upper QG2 VAL 22 - QE TYR 23 4.78 8 0.52 1.19 + + ++ *+++ peak 623 Upper HB3 PHE 26 - H ASP 28 4.73 10 0.47 0.78 +++*+ ++ + + + peak 336 Upper HA ASP 28 - HB2 PRO 29 4.42 14 0.78 1.07 +*++++++ ++ + + + + peak 1587 Upper HA VAL 31 - HB3 ASN 33 4.39 16 0.84 1.35 +++++++++*+++ +++ peak 2147 Upper H ILE 32 - QD2 LEU 36 3.72 14 0.68 1.02 + + ++++ *++ +++++ peak 384 Upper HB3 ASN 33 - QG1 VAL 34 3.72 6 0.49 1.54 + + + + * + peak 1467 Upper HB3 ASN 33 - H ARG 38 3.52 17 0.76 1.01 ++++*++ +++ +++++++ peak 594 Upper QG2 VAL 34 - HA LYS 148 3.77 13 0.66 1.44 ++ +++++ ++ + * + + peak 1121 Upper H THR 39 - HA PRO 40 4.09 20 0.74 1.01 +++++++++++++++*++++ peak 569 Upper H GLU 41 - HB3 GLU 41 2.83 6 0.34 0.76 * +++ + + peak 229 Upper HA GLU 41 - H ILE 42 2.70 11 0.46 0.78 +++++* ++ + + + peak 56 Upper HB3 GLU 41 - H ILE 42 3.40 8 0.38 0.92 + *++ +++ + peak 54 Upper HB ILE 42 - HA LYS 74 4.37 15 0.76 1.16 ++ +*+++ ++++ +++ + peak 2377 Upper H ALA 45 - H THR 46 3.79 16 0.60 0.68 +++ + ++ *+++++++ ++ peak 507 Upper QB ALA 45 - QG2 THR 46 2.88 20 1.20 1.89 +++++++++++++++++++* peak 289 Upper QB ALA 45 - HB3 LYS 74 4.10 6 0.45 0.73 + ++*+ + peak 484 Upper H THR 46 - HB3 GLU 105 4.97 13 0.59 1.03 * + + +++++++++ + peak 511 Upper HB THR 46 - HD3 PRO 48 3.68 17 1.48 2.33 ++ +++++ *+++++++++ peak 304 Upper QG2 THR 46 - H GLY 73 4.50 13 0.66 1.16 +++ * +++ ++ ++ ++ peak 1753 Upper H LEU 47 - HG13 ILE 102 4.42 16 0.75 1.38 ++ + ++++++++ +*+++ peak 672 Upper HB2 LEU 47 - HG13 ILE 102 4.84 17 0.83 1.34 + ++ +++*++++++++++ peak 2281 Upper HB3 LEU 47 - H VAL 71 4.49 7 0.45 0.88 + ++ + + * + peak 1782 Upper HB3 LEU 47 - HB VAL 71 4.80 9 0.58 1.54 * + ++ + ++++ peak 1522 Upper HG LEU 47 - H PHE 50 4.17 10 1.17 2.43 ++ + *++ +++ + peak 1734 Upper QD1 LEU 47 - H PHE 50 4.38 10 0.64 1.51 +++ + ++ ++ +* peak 1730 Upper QD2 LEU 47 - HG2 PRO 48 4.56 11 0.59 1.10 +++*+ + ++ ++ + peak 1547 Upper QD2 LEU 47 - QE PHE 50 4.03 10 0.53 1.17 + + * ++ + ++++ peak 1529 Upper HD3 PRO 48 - H ASP 125 3.75 19 1.30 1.99 +++++++ +*++++++++++ peak 1094 Upper HB3 PHE 50 - HB ILE 63 5.47 10 0.61 1.21 + +++++ *+ + + peak 2240 Upper QD PHE 50 - HB3 GLN 51 3.64 13 0.81 1.85 ++*++ +++ +++++ peak 172 Upper QD PHE 50 - HA PRO 65 4.96 9 0.58 1.55 ++ ++*++ + + peak 369 Upper QD PHE 50 - HB VAL 71 3.77 11 0.62 1.03 + + +*++ +++ + + peak 175 Upper HA GLN 51 - QE PHE 53 4.53 13 0.66 0.89 ++ + ++ ++++ +++* peak 679 Upper HB2 GLN 51 - QD1 ILE 63 3.98 16 0.81 1.24 +++++++++ +++ +* ++ peak 1692 Upper H ARG 52 - QG2 VAL 71 3.50 9 0.56 1.39 + + * ++ + +++ peak 49 Upper H PHE 53 - H VAL 64 4.56 8 0.56 0.85 ++ + + + * ++ peak 1477 Upper H PHE 53 - QG1 VAL 64 4.19 20 0.86 1.15 +++++++++++++++++++* peak 1478 Upper QD PHE 53 - QG2 VAL 64 3.21 6 0.32 1.37 + + ++ +* peak 127 Upper HB2 LEU 59 - HZ2 TRP 118 4.63 8 0.61 1.27 + + + * + + ++ peak 543 Upper HB3 LEU 59 - H CYS 62 4.72 6 0.50 1.40 + + + +* + peak 926 Upper HG LEU 59 - HE3 TRP 118 3.99 13 0.80 1.37 +++++ ++ + ++* + + peak 456 Upper H ILE 63 - H TYR 116 4.71 14 0.75 1.93 ++++ ++ *+++ + +++ peak 154 Upper H ILE 63 - HB3 MET 117 5.07 12 0.68 1.30 ++++ ++ *+ + +++ peak 992 Upper H ILE 63 - HB2 TRP 118 4.09 20 1.18 1.72 ++++++++++++++++++*+ peak 984 Upper QG2 ILE 63 - QG1 VAL 71 4.42 6 0.36 1.21 *+ ++ + + peak 1701 Upper QG2 ILE 63 - HB3 MET 117 4.15 10 0.58 1.14 + ++ ++ +++* + peak 1730 Upper HG13 ILE 63 - QG2 VAL 71 3.77 14 0.74 1.34 ++ + +++++ ++++*+ peak 1720 Upper HB VAL 64 - HB2 SER 66 3.90 8 0.56 1.01 + ++ + + *++ peak 1390 Upper QG2 VAL 64 - HB2 PRO 65 4.44 14 0.60 0.98 ++ *+++ +++++ +++ peak 1758 Upper QG2 VAL 71 - HD2 HIS 72 3.55 15 0.77 1.20 ++ +++++++ + +++*+ peak 421 Upper HB2 LEU 76 - H MET 77 3.87 14 0.62 0.77 + ++*+++ +++ ++ ++ peak 89 Upper HB3 LEU 76 - HA MET 77 3.88 11 0.64 0.88 ++ +++ ++ ++ +* peak 529 Upper QG1 VAL 79 - H GLU 85 3.89 17 1.07 2.15 ++++ ++++++++++*++ peak 470 Upper QG2 VAL 79 - QG2 THR 80 2.93 14 0.70 0.95 +++++ +++* + ++ + + peak 1810 Upper QD2 LEU 84 - QD1 LEU 87 2.98 7 0.43 1.07 + + + *++ + peak 608 Upper H GLU 85 - HB3 ASN 86 4.56 6 0.40 0.95 ++ ++ + * peak 473 Upper H GLU 85 - QD1 LEU 87 5.11 12 0.60 1.02 ++ ++* + + +++++ peak 2183 QD1 LEU 87 - H VAL 90 Upper H GLU 85 - QB ALA 89 4.00 18 1.23 2.21 ++ ++++++++*++ +++++ peak 468 Upper H ASN 86 - QD1 LEU 87 4.93 16 0.95 1.58 ++ *+++++ +++ +++++ peak 2182 Upper HB2 ASN 86 - HD21 ASN 162 4.51 14 0.97 1.61 *++++++++ + + + + + peak 2136 Upper HB3 ASN 86 - QG1 VAL 90 4.68 8 0.52 1.08 + + + ++ * ++ peak 2360 Upper HB3 ASN 86 - HD21 ASN 162 3.85 14 0.88 1.40 +* +++ +++++ + + + + peak 1607 Upper HB3 ASN 86 - HD22 ASN 162 3.67 14 0.81 1.55 +++ ++*+++ + + + + + peak 1641 Upper H LEU 87 - H VAL 90 3.67 19 0.75 0.87 ++++++*+++++++ +++++ peak 1147 Upper QD1 LEU 87 - QG2 VAL 90 4.26 8 0.52 1.05 +++ + * +++ peak 1846 Upper QD1 LEU 87 - HB3 PRO 124 4.66 20 2.21 2.98 ++*+++++++++++++++++ peak 1231 Upper QD2 LEU 87 - QE TYR 116 3.63 7 0.50 1.80 + + ++++ * peak 527 Upper H ASP 88 - HB VAL 90 4.19 15 0.70 0.91 ++ +++ + +++ +++++* peak 1747 Upper H ASP 88 - QE TYR 116 4.50 15 0.93 1.76 + ++++ ++ ++++ ++*+ peak 531 Upper HA GLU 96 - H MET 117 4.20 18 0.86 1.16 ++++++++++*+ + +++++ peak 712 Upper HB VAL 98 - H ASN 162 2.89 6 0.40 2.38 + ++ ++ * peak 1806 Upper QG2 VAL 98 - H MET 117 4.40 12 0.69 1.24 + +++++++ +++ * peak 2467 Upper QG2 VAL 98 - H ASN 162 3.50 7 0.64 2.38 ++++ + + * peak 338 Upper QG2 VAL 98 - HD21 ASN 162 4.74 17 1.32 2.27 +++++++++++*++ + + + peak 1842 Upper HA THR 99 - H ASN 162 3.74 9 0.64 1.69 +++++*++ + peak 334 Upper H VAL 100 - H THR 115 4.73 6 0.30 0.82 * + + + + + peak 850 Upper H GLY 101 - HB ILE 102 5.05 18 0.87 1.44 +++++++++ ++ *++++++ peak 978 Upper H ILE 102 - HG13 ILE 102 3.68 7 0.57 1.26 + + *+++ + peak 575 Upper HA ILE 102 - HG13 ILE 102 3.33 17 0.80 0.92 +++++++++ + +++*+++ peak 1952 Upper HB ILE 102 - QG2 VAL 103 3.77 20 1.55 2.08 +++++++++++*++++++++ peak 725 Upper H VAL 103 - HD3 ARG 104 4.70 15 0.82 1.24 +++++++ + +++ ++*+ peak 1973 Upper QG2 VAL 103 - H SER 108 3.76 11 0.60 1.01 + + +++++++ *+ peak 609 Upper QG2 VAL 103 - HB2 MET 111 3.36 13 0.61 1.05 +++ ++++ + + + ++* peak 818 Upper QG2 VAL 103 - HG2 MET 111 3.66 15 0.68 1.04 ++ +*++ ++++ +++++ peak 840 Upper QG2 VAL 103 - HG3 MET 111 3.69 8 0.56 0.77 + + ++ + ++* peak 846 HG3 MET 111 - QG2 VAL 113 Upper HD1 TRP 118 - HA LYS 121 4.56 16 1.22 1.82 +++++++++*++++ + + peak 653 Upper HG3 PRO 124 - H MET 126 4.03 11 0.69 1.63 + +++++*++ + + peak 735 Upper H MET 126 - HA PHE 127 4.32 10 0.50 1.01 +* + + + + + ++ + peak 730 Upper H ARG 137 - H HIS 139 4.43 6 0.53 0.88 + + +* + + peak 541 Upper HB3 ARG 137 - H HIS 139 4.54 14 0.83 1.40 ++++ ++++ *++ ++ + peak 540 Upper HB2 LEU 138 - HA LYS 140 5.44 12 0.62 1.13 + + +* + ++ +++++ peak 1026 Upper QD1 LEU 138 - HD2 HIS 139 3.62 9 0.52 1.34 + + + ++ * +++ peak 483 Upper HG3 GLU 145 - H LYS 148 4.70 6 0.53 1.24 + * + + + + peak 1101 Upper H PHE 147 - HB ILE 150 4.81 7 0.57 1.12 +*++ ++ + peak 820 Upper HG13 ILE 150 - H MET 151 3.57 13 0.76 1.12 *++ ++ + ++++ ++ + peak 1279 Upper H MET 151 - HG2 GLU 152 3.51 14 0.63 0.82 + ++ ++*+++ +++++ peak 1277 Upper HA MET 151 - HG3 GLU 152 4.29 17 0.71 0.80 ++++++*+ + ++++++++ peak 1100 VdW N ASN 19 - ND2 ASN 19 2.90 6 0.12 0.42 + + *++ + VdW HA ASN 19 - O LEU 76 2.30 7 0.16 0.48 ++ + ++ +* VdW O VAL 20 - N LEU 76 2.75 10 0.20 0.56 + ++ ++ +*+ + + VdW O VAL 20 - H LEU 76 1.80 7 0.16 0.47 + ++ ++ * + VdW HA PHE 21 - O LYS 74 2.30 7 0.14 0.57 + +* + ++ + VdW HB3 PHE 21 - CE1 TYR 23 2.60 6 0.10 0.44 + + *+++ VdW N VAL 22 - CG2 VAL 22 2.85 6 0.08 0.25 + ++ * + + VdW N VAL 31 - CG2 VAL 31 2.85 7 0.11 0.25 ++ + + +*+ VdW H VAL 31 - CG2 VAL 31 2.55 8 0.13 0.35 ++ ++ + +*+ VdW O VAL 31 - N MET 35 2.75 8 0.16 0.41 +++ * + + + + VdW CG2 ILE 32 - CD1 ILE 32 3.00 17 0.27 0.33 ++++++ ++++*++++++ VdW O ILE 32 - CD1 LEU 36 2.90 7 0.12 0.40 + + +*+ + + VdW HA ASN 33 - O ARG 38 2.30 8 0.15 0.37 +++ + * + + + VdW O ASN 33 - N ASP 37 2.75 6 0.15 0.41 + * ++ ++ VdW O ASN 33 - CA ASP 37 2.90 13 0.22 0.33 + ++++ +++*+ +++ VdW O ASN 33 - HA ASP 37 2.30 13 0.27 0.62 + +++ + +++* ++++ VdW HA THR 39 - CD PRO 40 2.60 20 0.28 0.30 +++++++++++++++++*++ VdW CG2 THR 39 - C THR 39 2.90 10 0.14 0.28 ++++ + +*++ + VdW HG2 PRO 40 - CD1 ILE 42 2.60 7 0.12 0.37 + ++ +++* VdW O PRO 40 - N ILE 42 2.75 6 0.11 0.31 + + + * + + VdW H GLU 41 - CG GLU 41 2.55 8 0.15 0.37 ++* ++ +++ VdW N ILE 42 - CG2 ILE 42 2.85 9 0.20 0.25 ++ ++* + + + + VdW H ILE 42 - CG2 ILE 42 2.55 6 0.12 0.32 + +++ + * VdW CG1 ILE 42 - C ILE 42 2.90 18 0.28 0.33 ++++++*+++ +++++++ + VdW HG12 ILE 42 - C ILE 42 2.50 14 0.27 0.61 +*++++ ++ + + +++ + VdW HA ALA 45 - HA ARG 104 2.00 14 0.28 0.50 ++++ +++* + +++++ VdW O THR 46 - HG13 ILE 102 2.30 6 0.11 0.36 + +* + + + VdW HB3 LEU 47 - O VAL 71 2.30 6 0.11 0.44 ++ + * + + VdW CG LEU 47 - O LEU 47 2.90 10 0.18 0.41 +++ + + + +++ * VdW CD1 LEU 47 - O LEU 47 2.90 6 0.19 0.73 ++ + + * + VdW CD2 LEU 47 - C LEU 47 3.10 8 0.14 0.41 ++ +*+ + + + VdW O PRO 48 - HA ASP 125 2.30 7 0.14 0.45 ++ + + + +* VdW O GLY 49 - HA PRO 65 2.30 7 0.17 0.47 + + * + + + + VdW CG PHE 50 - CG2 ILE 63 3.20 8 0.16 0.45 +* +++ + + + VdW CE2 PHE 50 - CD1 ILE 63 3.20 6 0.11 0.42 + + + *+ + VdW CD2 PHE 50 - C PHE 50 3.10 10 0.28 0.68 + + ++ ++ +++ * VdW CD2 PHE 50 - N GLN 51 3.05 7 0.16 0.51 + + ++ +* + VdW CD2 PHE 50 - CG2 ILE 63 3.20 6 0.11 0.40 ++ + + +* VdW HD2 PHE 50 - C PHE 50 2.50 10 0.26 0.70 + + +* ++ +++ + VdW HD2 PHE 50 - O PHE 50 2.30 6 0.13 0.59 + +* ++ + VdW O PHE 50 - N GLU 70 2.75 7 0.16 0.39 * + + + + + + VdW N PHE 53 - CG PHE 53 2.85 10 0.20 0.21 + + + +++ *+ + + VdW N PHE 53 - CD1 PHE 53 3.05 8 0.12 0.38 + * + ++ +++ VdW N PHE 53 - CD2 PHE 53 3.05 10 0.15 0.34 + + +* +++ + ++ VdW H PHE 53 - CG PHE 53 2.55 14 0.23 0.31 +++ ++++++++ + * + VdW CZ PHE 53 - CG1 VAL 64 3.20 7 0.13 0.27 + + + + +* + VdW H TYR 60 - HD2 PRO 61 1.95 8 0.15 0.48 *+ + ++++ + VdW CB TYR 60 - CD PRO 61 3.20 18 0.35 0.56 +++ +*++++++++++++ + VdW CB TYR 60 - HD2 PRO 61 2.60 7 0.15 0.56 + + + + * ++ VdW HB2 TYR 60 - CD PRO 61 2.60 7 0.11 0.34 +++ *+ + + VdW HB3 TYR 60 - HD2 PRO 61 2.00 7 0.11 0.41 * + + + + ++ VdW C TYR 60 - H CYS 62 2.45 7 0.13 0.38 + + + + ++* VdW N CYS 62 - SG CYS 62 3.05 12 0.17 0.26 + ++ + *+++++ + + VdW CB CYS 62 - CZ TYR 95 3.20 10 0.18 0.36 + ++ + ++ ++* + VdW HB3 CYS 62 - CE1 TYR 95 2.60 8 0.17 0.52 + + ++++ * + VdW HB3 CYS 62 - CZ TYR 95 2.60 7 0.15 0.33 + *+ + + ++ VdW HA ILE 63 - CD1 ILE 63 2.60 6 0.12 0.42 + + + *+ + VdW HB ILE 63 - O TYR 116 2.30 6 0.10 0.32 + + + + * + VdW N HIS 72 - CD2 HIS 72 3.05 11 0.24 0.53 ++ + + * + +++ ++ VdW CG2 VAL 75 - C VAL 75 2.90 6 0.09 0.32 +* + + ++ VdW CG1 VAL 79 - C VAL 79 2.90 11 0.20 0.32 ++ +++* + ++ ++ VdW CG2 VAL 79 - H THR 80 2.55 8 0.17 0.58 ++ + + ++* + VdW O LEU 84 - ND2 ASN 162 2.75 10 0.20 0.49 ++ +++*+ + + + VdW C GLU 85 - HD22 ASN 162 2.45 7 0.15 0.46 ++ + ++ + * VdW O GLU 85 - N ALA 89 2.75 7 0.14 0.52 *+ + + ++ + VdW O GLU 85 - CB ALA 89 2.90 8 0.17 0.54 + +* + ++ + + VdW O ASN 86 - C LEU 87 2.80 13 0.18 0.30 ++ +++++ ++ ++* + VdW O ASN 86 - N VAL 90 2.75 16 0.35 0.56 ++ +++++++++* +++ + VdW O ASN 86 - H VAL 90 1.80 13 0.28 0.51 ++ ++++ ++* +++ + VdW O ASN 86 - CB VAL 90 2.90 11 0.20 0.54 *++++++++ + + VdW O ASN 86 - HB VAL 90 2.30 13 0.25 0.63 *++++ +++ ++ + ++ VdW H ASP 88 - HD22 ASN 162 1.90 7 0.12 0.45 + ++ ++ * + VdW O VAL 98 - HB3 LYS 114 2.30 7 0.16 0.54 + +++ * + + VdW H THR 99 - H ASN 162 1.90 7 0.11 0.30 + ++ + + * + VdW CG2 THR 99 - C THR 99 2.90 6 0.11 0.30 + ++ + * + VdW N VAL 100 - O VAL 113 2.75 6 0.10 0.44 + ++ + + * VdW N ILE 102 - CG2 ILE 102 2.85 6 0.16 0.25 + + + +*+ VdW CG1 ILE 102 - C ILE 102 2.90 14 0.22 0.33 ++++ ++ +++*+ + ++ VdW HG12 ILE 102 - N VAL 103 2.45 7 0.18 0.39 + + + *++ + VdW CD1 ILE 102 - C ILE 102 3.10 6 0.17 0.48 + ++++ * VdW O ILE 102 - N MET 111 2.75 8 0.13 0.38 ++ + ++ +* + VdW O ILE 102 - CB MET 111 2.90 8 0.16 0.33 + + ++* + + + VdW O ILE 102 - HB2 MET 111 2.30 16 0.32 0.48 +++++ ++*+++++ + + + VdW N VAL 103 - CG2 VAL 103 2.85 8 0.13 0.25 + * + + ++ ++ VdW O VAL 103 - C ARG 104 2.80 7 0.14 0.35 ++ ++ +*+ VdW N ARG 104 - CD ARG 104 3.05 6 0.16 0.39 + * ++ ++ VdW H ARG 104 - CD ARG 104 2.55 8 0.17 0.39 ++++ +* + + VdW H ARG 104 - HD3 ARG 104 1.95 7 0.13 0.67 ++ ++ * + + VdW CD ARG 104 - H SER 108 2.55 7 0.14 0.37 *+ + ++ ++ VdW HE ARG 104 - H GLU 109 1.90 6 0.13 0.84 + * + + ++ VdW N LYS 114 - HG2 LYS 114 2.45 8 0.14 0.41 + + +++ * ++ VdW CG2 THR 115 - C THR 115 2.90 10 0.18 0.32 + + +++ ++* ++ VdW HD1 TRP 118 - N ILE 119 2.45 6 0.14 0.50 +++ * + + VdW HD1 TRP 118 - H ASN 120 1.95 14 0.27 0.55 ++++++ +++ +*+ + + VdW O ASN 120 - CB LYS 121 2.90 10 0.18 0.43 + +++ ++ ++ *+ VdW O LYS 121 - CB ALA 122 2.90 10 0.18 0.58 + + *+++ + +++ VdW CB PRO 124 - H ASP 125 2.55 10 0.17 0.35 + ++ + + + + *+ + VdW HB2 PRO 124 - H ASP 125 1.95 6 0.12 0.37 *++ + + + VdW CB ASP 125 - H MET 126 2.55 9 0.16 0.39 + ++ *+++ + + VdW O ASP 125 - CB MET 126 2.90 9 0.16 0.46 + ++ +++* + + VdW O PHE 132 - CD1 TRP 135 2.90 8 0.17 0.52 + + *++ ++ + VdW HA LYS 136 - CB LYS 140 2.60 6 0.10 0.44 + + ++ + * VdW H HIS 139 - H LYS 140 1.90 7 0.16 0.36 ++++ + + * VdW CG2 ILE 144 - CD1 ILE 144 3.00 7 0.13 0.28 +* + + +++ VdW CG2 ILE 144 - C ILE 144 2.90 7 0.17 0.33 + + ++ + * + VdW CG2 ILE 144 - N GLU 145 3.05 7 0.14 0.30 ++ + * +++ Angle PHI HIS 18 -140.00 -116.00 6 5.58 33.92 ++ ++ + * Angle PSI HIS 18 139.00 159.00 6 4.22 14.51 + +++* + Angle PSI ASN 19 126.00 156.00 6 5.68 27.46 ++ + + * + Angle PHI VAL 20 -132.00 -112.00 7 3.92 14.98 +* ++ + + + Angle PSI VAL 20 124.00 144.00 15 11.48 28.19 +++ + + +++ ++++*++ Angle PHI PHE 21 -129.00 -95.00 20 20.13 38.34 +++++++++++++++++*++ Angle PSI PRO 29 -39.00 -29.00 8 4.03 9.66 +*+ + ++ + + Angle PHI ASP 30 -76.00 -56.00 7 4.12 8.85 + * + + + + + Angle PHI VAL 31 -76.00 -56.00 13 5.62 11.77 ++ + + ++++ ++*++ Angle PHI VAL 34 -81.00 -61.00 9 5.44 15.05 ++ + +*++ + + Angle PSI VAL 34 -51.00 -31.00 11 5.99 15.23 ++++ + +++ +*+ Angle PHI MET 35 -78.00 -58.00 8 5.20 17.57 + + ++* + + + Angle PSI MET 35 -35.00 -15.00 8 4.09 11.11 +++ + +*++ Angle PHI THR 39 -125.00 -97.00 10 7.05 26.24 +++++ ++* + + Angle PSI THR 39 120.00 150.00 14 7.60 18.10 *++++++ +++ + + ++ Angle PSI PRO 40 116.00 150.00 20 19.22 31.78 +++++++++++++++++*++ Angle PHI ILE 42 -128.00 -98.00 11 5.85 15.42 +++++ +++++* Angle PSI ILE 42 123.00 143.00 14 8.80 17.71 + +++++++*+++++ Angle PSI VAL 43 120.00 146.00 10 6.16 16.03 ++*+ ++ + + + + Angle PHI SER 44 -115.00 -77.00 19 15.85 22.28 +++ +++++++++*++++++ Angle PSI ALA 45 131.00 157.00 8 5.10 20.47 + + + * + ++ + Angle PSI THR 46 118.00 138.00 8 4.91 14.04 ++ +*+ + + + Angle PSI LEU 47 94.00 144.00 20 23.86 34.34 +++++++++++++*++++++ Angle PSI PRO 48 136.00 156.00 11 7.12 23.07 + + + + + ++++* + Angle PSI PHE 50 145.00 175.00 11 7.51 20.78 ++ + + +* +++++ Angle PSI GLN 51 141.00 167.00 8 4.12 16.28 + + + * ++ ++ Angle PSI CYS 62 148.00 170.00 8 6.13 24.93 +++ + + + *+ Angle PHI ILE 63 -151.00 -129.00 9 5.25 16.56 ++ + + ++++ * Angle PSI ILE 63 146.00 170.00 9 5.17 12.66 + + + + ++ +*+ Angle PSI VAL 71 120.00 142.00 6 3.24 14.11 + ++++ * Angle PSI LYS 74 146.00 170.00 13 8.61 19.05 ++ *+ ++ + ++++++ Angle PHI LEU 76 -116.00 -96.00 9 6.28 23.39 + ++++* + + + Angle PSI LEU 76 104.00 128.00 6 4.03 17.51 +++ + + * Angle PSI GLU 83 -49.00 -29.00 7 3.89 11.28 +++ * ++ + Angle PSI LEU 84 -51.00 -31.00 10 5.93 16.56 ++++ + ++ +* + Angle PHI GLU 85 -76.00 -56.00 6 3.76 19.11 * +++ + + Angle PSI GLU 85 -52.00 -32.00 12 10.53 27.10 *+ +++++ + +++ + Angle PHI LEU 87 -72.00 -52.00 17 12.68 21.79 +++++++++ ++++ ++* + Angle PHI ASP 88 -73.00 -53.00 20 24.31 51.18 +++++++++++++*++++++ Angle PSI ALA 89 -52.00 -32.00 10 7.29 27.29 +++*+ + ++ + + Angle PHI VAL 90 -77.00 -57.00 9 7.94 30.47 +* + +++++ + Angle PSI GLU 96 129.00 163.00 9 5.97 39.13 +++ ++ +++ * Angle PSI ARG 97 115.00 135.00 11 9.62 35.30 + ++ + + +++ +* + Angle PHI VAL 98 -147.00 -123.00 8 6.14 36.54 + + ++++ + * Angle PSI VAL 98 146.00 170.00 8 10.53 35.47 + +++ + * + + Angle PHI THR 99 -108.00 -88.00 14 11.68 63.20 +++++++ ++ + ++*+ Angle PSI THR 99 127.00 151.00 7 5.06 20.63 + ++ + + *+ Angle PHI VAL 100 -148.00 -128.00 6 3.26 11.66 + + + ++ * Angle PSI VAL 100 149.00 169.00 16 10.16 26.90 ++ +++++++ ++ +++*+ Angle PSI GLY 101 123.00 153.00 14 8.06 18.31 + + +++ ++++ ++++* Angle PSI ILE 102 136.00 160.00 14 9.93 24.47 +++++ ++ *++++++ Angle PHI GLU 105 -69.00 -49.00 6 4.64 22.29 +* + + ++ Angle PSI GLU 105 -55.00 -35.00 19 9.81 19.13 ++++++++++++++*+++ + Angle PHI SER 108 -88.00 -50.00 17 10.39 20.39 + +++++++++++*++ ++ Angle PSI SER 108 -45.00 9.00 9 7.64 22.27 +++ + + +* ++ Angle PHI ALA 112 -119.00 -87.00 13 6.49 22.63 + ++++ + +++++ *+ Angle PHI VAL 113 -146.00 -126.00 6 4.07 21.56 ++ +++ * Angle PSI VAL 113 147.00 173.00 7 3.94 13.99 + + + + ++ * Angle PHI LYS 114 -141.00 -95.00 13 7.55 18.90 + ++++++ + +++ *+ Angle PHI THR 115 -156.00 -112.00 9 4.86 19.81 + +* + ++++ + Angle PHI TYR 116 -125.00 -97.00 16 16.63 40.11 ++ ++++*+ ++ ++++++ Angle PHI TRP 118 -103.00 -65.00 12 6.37 15.87 + ++ ++++ + ++ *+ Angle PHI ASN 120 -107.00 -79.00 8 4.97 17.50 +++* + ++ + Angle PSI ASN 120 -9.00 11.00 11 8.70 20.02 + +++*+ + + ++ + Angle PHI TRP 130 -129.00 -85.00 11 4.17 8.99 + * ++ ++++++ + Angle PSI PHE 132 -54.00 -34.00 11 8.01 25.68 ++++*++ + + ++ Angle PHI GLU 133 -73.00 -53.00 12 5.64 11.52 + + +++ + +* ++ ++ Angle PSI GLU 133 -49.00 -29.00 13 6.01 17.65 +*++ ++++++ + ++ Angle PSI GLU 134 -50.00 -30.00 7 3.93 9.04 + ++++ * + Angle PHI TRP 135 -74.00 -54.00 6 3.87 15.01 + + + +* + Angle PSI TRP 135 -52.00 -32.00 12 7.63 18.41 ++++ + +++ * ++ + Angle PHI LYS 136 -72.00 -52.00 12 6.92 24.03 ++++ ++++ * + + + Angle PSI LYS 136 -49.00 -29.00 11 11.62 40.65 +++ + + ++*+ + + Angle PHI ARG 137 -74.00 -54.00 9 5.93 20.35 + + + +* + +++ Angle PSI ARG 137 -51.00 -31.00 10 6.28 23.47 + + + +++* ++ + Angle PHI LEU 138 -91.00 -71.00 13 10.07 27.58 + +++++ *+++ + + + Angle PSI LEU 138 -45.00 -15.00 20 20.59 30.88 +++++++++++++++++++* Angle PHI HIS 139 -115.00 -77.00 20 32.98 40.78 +++++++++++*++++++++ Angle PSI HIS 139 -37.00 5.00 6 8.12 39.91 + + + +* + Angle PHI LYS 140 -70.00 -50.00 8 4.35 9.97 + + + + ++ * + Angle PSI LYS 140 -53.00 -33.00 7 4.65 14.90 ++ + + + *+ Angle PHI LYS 141 -75.00 -55.00 7 3.53 13.20 + + + * + ++ Angle PSI LYS 141 -50.00 -30.00 8 4.95 16.57 + ++ +* + + + Angle PHI LYS 142 -75.00 -55.00 6 4.01 28.69 ++ *++ + Angle PSI LYS 142 -51.00 -31.00 6 3.06 15.05 + + + *+ + Angle PHI PHE 143 -76.00 -56.00 6 4.40 20.47 + + + * ++ Angle PHI ILE 144 -73.00 -53.00 7 4.90 14.22 + +++ +* + Angle PHI GLU 145 -72.00 -52.00 6 3.34 8.00 + + +*+ + Angle PHI THR 146 -81.00 -61.00 10 5.42 15.39 * +++ + +++++ Angle PHI PHE 147 -76.00 -56.00 10 6.72 23.18 ++ + +*+ ++ + + Angle PHI LYS 148 -74.00 -54.00 6 3.72 13.24 + + + +* + Angle PSI LYS 149 -49.00 -29.00 6 3.80 11.02 + + + *+ + Angle PSI ILE 150 -52.00 -32.00 6 2.19 10.32 +*+ ++ + Angle PSI MET 151 -48.00 -28.00 11 4.57 8.15 ++++++++* + + Angle PHI GLU 152 -76.00 -56.00 6 4.08 8.00 + + + +* + Angle PSI GLU 152 -51.00 -31.00 17 9.58 13.47 ++++++++ + ++++++*+ Angle PHI CYS 153 -71.00 -51.00 6 4.37 12.12 + + + + + * Angle PSI LYS 154 -44.00 -20.00 9 4.55 11.43 +* + ++ + + + + 113 violated distance constraints. 98 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 3.84 +/- 1.79 A (2.37..9.38 A) Average heavy atom RMSD to mean : 4.41 +/- 1.80 A (3.11..10.18 A)