Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 153.50 157 105.2 2.02 26 28.3 0.74 45 1030.8119.80 2 153.59 163 106.8 2.02 30 28.5 0.68 47 1035.1120.62 3 153.83 157 105.0 2.00 28 29.2 0.49 47 1048.3120.64 4 153.92 164 107.3 2.00 24 27.6 0.55 46 1018.8120.34 5 153.95 165 107.3 2.01 29 26.8 0.49 52 1084.3120.15 6 154.41 168 106.2 2.03 31 27.0 0.66 45 1057.6120.23 7 154.50 167 107.9 2.01 26 27.8 0.56 50 1093.4120.46 8 154.67 169 106.1 2.00 30 28.0 0.56 52 1124.4120.64 9 155.10 164 105.8 2.01 31 29.0 0.72 48 1078.8120.56 10 155.14 169 107.1 1.96 26 25.8 0.55 50 1096.2127.98 11 155.23 164 106.2 2.02 30 28.9 0.74 48 1051.4121.83 12 155.48 173 109.7 1.99 26 30.1 0.58 49 1074.2120.86 13 155.64 170 106.7 2.02 28 28.5 0.53 48 1062.9122.84 14 155.84 167 108.0 2.00 33 27.8 0.60 48 1111.3120.05 15 155.85 168 107.8 2.01 31 28.9 0.59 57 1115.7120.86 16 156.00 150 105.3 2.03 37 29.2 0.86 45 1017.4121.83 17 156.06 161 106.5 2.01 34 28.7 0.69 45 1048.6119.95 18 156.51 174 109.7 1.99 32 27.5 0.58 48 1111.6121.23 19 156.70 161 106.7 2.02 27 30.8 0.73 47 1043.7122.70 20 156.71 165 106.7 2.02 37 31.5 0.70 50 1089.6120.51 Ave 155.13 165 106.9 2.01 30 28.5 0.63 48 1069.7121.20 +/- 1.01 6 1.2 0.01 4 1.3 0.10 3 32.2 1.76 Min 153.50 150 105.0 1.96 24 25.8 0.49 45 1017.4119.80 Max 156.71 174 109.7 2.03 37 31.5 0.86 57 1124.4127.98 Constraints violated in 1 or more structures: Cutoffs: Upper distance limits : 0.20 A Lower distance limits : 0.20 A Van der Waals : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HA GLU- 16 - HB3 GLU- 16 2.74 2 0.17 0.23 * + Upper HA ASN 75 - HB3 ASN 75 2.80 16 0.21 0.23 + +++ + +++*+++++++ Upper HA THR 4 - HN GLY 5 2.65 20 0.52 0.58 ++++++++*+++++++++++ Upper HB THR 4 - HN GLY 5 3.55 20 0.36 0.44 ++++*+++++++++++++++ Upper HN VAL 7 - HB VAL 7 3.70 8 0.17 0.28 + +* + + ++ + Upper HN GLN 8 - HB3 GLN 8 3.17 6 0.12 0.46 + + + * ++ Upper HB3 PHE 9 - HN MET 10 3.30 11 0.27 0.51 *++ +++ ++ + + + Upper HA MET 10 - HA GLN 83 3.11 5 0.11 0.49 ++ * + + Upper HN LYS+ 11 - HB3 LYS+ 11 3.36 3 0.13 0.41 + * + Upper HN LYS+ 11 - HB2 LYS+ 11 3.36 5 0.12 0.65 + + * + + Upper HA PHE 13 - HB ILE 14 3.70 20 0.62 0.74 ++++++++*+++++++++++ Upper HA GLU- 68 - HN LYS+ 72 3.52 9 0.22 0.54 + ++* +++ + + Upper QB SER 15 - HN LYS+ 17 4.58 11 0.21 0.36 + ++ + + +*++ + + Upper HA SER 15 - HN LYS+ 17 3.14 20 0.66 0.75 +++++++++++++++++++* Upper HA SER 18 - HN SER 19 3.17 3 0.11 0.23 * + + Upper HN LYS+ 17 - HB3 SER 18 3.61 20 0.48 0.64 ++++*+++++++++++++++ Upper HN LYS+ 17 - HB2 SER 18 3.61 20 0.35 0.44 +++++++++++++++*++++ Upper HN ILE 24 - HA PRO 25 3.33 20 1.60 1.63 +++++++++++*++++++++ Upper HA LEU 26 - HN GLY 27 3.27 20 0.25 0.33 +++++++++++++++++*++ Upper HA GLU- 30 - HN TYR 31 2.80 20 0.69 0.75 +++++++++++*++++++++ Upper HN TYR 31 - HB3 TYR 31 3.30 5 0.13 0.29 + + * + + Upper HN PHE 36 - HB2 PRO 37 3.30 20 2.01 2.03 +++++*++++++++++++++ Upper HN PHE 36 - HB3 PRO 37 3.30 20 1.05 1.06 ++++++++++++*+++++++ Upper HN TYR 31 - HA PHE 32 3.42 20 0.94 1.05 *+++++++++++++++++++ Upper HA PRO 33 - HN THR 39 3.55 20 1.34 1.55 +++++++*++++++++++++ Upper HA PRO 33 - HN ILE 38 2.99 20 0.58 0.67 +++++++++++++++++*++ Upper HB3 PRO 33 - HA ALA 34 3.98 20 1.29 1.31 +++++++++*++++++++++ Upper HA ILE 38 - HN THR 39 3.14 20 0.50 0.50 +++++++++*++++++++++ Upper HB2 ASP- 41 - HN LEU 42 3.86 1 0.08 0.23 * Upper HN ASP- 41 - HB3 ASP- 41 3.58 3 0.12 0.32 + + * Upper HN LEU 43 - HB3 LEU 43 3.39 20 0.42 0.48 ++++++++++*+++++++++ Upper HA1 GLY 47 - HN ARG+ 48 3.33 2 0.11 0.26 * + Upper HA2 GLY 47 - HN ARG+ 48 3.33 1 0.03 0.20 * Upper HB3 ARG+ 48 - HN SER 49 3.30 13 0.23 0.39 +*++ ++ + + +++ ++ Upper HB3 TYR 86 - HN ASP- 87 3.79 16 0.33 0.78 + +*+++++ +++++ + ++ Upper HA ASP- 41 - HA THR 51 3.24 3 0.09 0.29 ++ * Upper HB THR 51 - HN VAL 52 3.67 19 0.51 0.71 ++++++++++++ ++++*++ Upper HB VAL 52 - HN ARG+ 53 3.14 4 0.12 0.64 * + + + Upper HN ARG+ 53 - HB3 ARG+ 53 3.27 1 0.05 0.29 * Upper HN LYS+ 55 - HB3 LYS+ 55 3.30 4 0.13 0.29 + + * + Upper HB2 LYS+ 55 - HN LYS+ 56 3.76 14 0.25 0.40 + ++++ ++++ +* +++ Upper HN LYS+ 56 - HB2 LYS+ 56 3.17 1 0.03 0.23 * Upper HB2 LYS+ 56 - HN ARG+ 57 3.39 20 0.57 0.70 +*++++++++++++++++++ Upper HN LYS+ 56 - HB3 LYS+ 56 3.17 20 0.53 0.61 +*++++++++++++++++++ Upper HB3 LYS+ 56 - HN ARG+ 57 3.39 19 0.37 0.66 +++++++++ +++++++*++ Upper HN LYS+ 60 - HB3 LYS+ 60 2.96 3 0.10 0.78 + + * Upper HN VAL 61 - HB VAL 61 3.36 2 0.04 0.47 * + Upper HA THR 64 - HA VAL 65 3.45 20 0.87 0.90 ++++++++++++*+++++++ Upper HA VAL 65 - HN GLU- 68 3.02 20 0.64 0.74 ++++++*+++++++++++++ Upper HA2 GLY 66 - HN GLU- 68 3.55 20 0.42 0.53 +++++++++++++++++++* Upper HA1 GLY 66 - HN GLU- 68 3.55 14 0.21 0.27 ++++ + ++ + ++* ++ + Upper HA LYS+ 72 - HN ASP- 73 3.30 20 0.24 0.26 ++++++++*+++++++++++ Upper HA ASP- 73 - HN ASN 75 3.55 20 0.55 0.63 +++++++++++*++++++++ Upper HN ASN 75 - HB3 ASN 75 3.17 20 0.78 0.85 ++++++*+++++++++++++ Upper HB2 ASN 75 - HN LEU 76 3.02 15 0.22 0.32 +++*+ + ++++ +++++ Upper HN LEU 76 - HB3 LEU 76 3.39 20 0.44 0.51 ++++++*+++++++++++++ Upper HB2 GLU- 77 - HN ASP- 78 3.11 2 0.08 0.27 + * Upper HA GLU- 77 - QB ASP- 78 4.55 3 0.05 0.30 + * + Upper HN LEU 82 - HB3 LEU 82 3.64 1 0.13 0.22 * Upper HN ASP- 89 - HB3 ASP- 89 2.90 20 0.67 0.86 +++++++++++++++*++++ Upper HB3 TYR 93 - HN VAL 94 3.89 1 0.02 0.37 * Upper HB2 TYR 93 - HN VAL 94 3.89 20 0.51 0.70 +++++++++++++*++++++ Upper HB VAL 94 - HN ILE 95 3.98 12 0.21 0.35 +++ + +++ +++ *+ Upper HA MET 1 - HG3 MET 1 4.01 1 0.01 0.29 * Upper HB3 MET 1 - HG2 MET 1 2.40 13 0.47 0.65 ++*+ + + +++++ ++ Upper HB2 MET 1 - HG3 MET 1 2.40 7 0.32 0.65 ++ +* + + + Upper HA LYS+ 17 - HG2 LYS+ 17 3.42 16 0.28 0.41 +++++++ ++++ +*+++ Upper HA LYS+ 72 - HG3 LYS+ 72 3.48 2 0.13 0.28 + * Upper HB VAL 7 - HE ARG+ 90 4.29 13 0.25 0.46 + *+++ + ++ +++++ Upper HG3 MET 10 - HN LYS+ 11 4.10 2 0.04 0.31 + * Upper HG2 LYS+ 17 - HN SER 18 4.69 3 0.05 0.32 * ++ Upper HG LEU 22 - HN GLU- 23 4.04 1 0.04 0.24 * Upper HG13 ILE 24 - HD3 PRO 25 5.20 3 0.08 0.34 + * + Upper HN ILE 24 - HG13 ILE 24 3.95 6 0.15 0.43 ++ * + + + Upper HA LEU 26 - HG LEU 26 2.71 15 0.24 0.34 *+ +++++++++ ++++ Upper HN LEU 26 - HG LEU 26 3.79 3 0.06 0.45 * ++ Upper HB3 PRO 33 - HD3 PRO 35 5.27 20 1.09 1.15 +++++++++++++++++++* Upper HA ALA 34 - HD3 PRO 35 3.45 20 0.25 0.30 +++++++++*++++++++++ Upper HA ALA 34 - HD2 PRO 35 3.45 20 0.61 0.61 ++++++++++++++++++*+ Upper HN LEU 42 - HG LEU 42 4.20 12 0.24 0.38 ++++++ ++++*+ Upper HG LEU 43 - HN ASP- 44 4.69 8 0.18 0.43 +*++ + ++ + Upper HN LEU 42 - HG LEU 43 3.64 10 0.21 0.37 + + ++++* + + + Upper HA ARG+ 48 - HD3 ARG+ 48 4.72 5 0.11 0.26 + + + + * Upper HB3 ARG+ 48 - HD2 ARG+ 48 4.01 1 0.01 0.27 * Upper HG3 MET 54 - HN LEU 63 4.35 8 0.17 0.66 + ++ ++* ++ Upper HG2 MET 54 - HN LYS+ 55 4.57 3 0.06 0.49 +* + Upper HG3 MET 54 - HN LYS+ 55 4.57 2 0.03 0.27 * + Upper HB3 LYS+ 55 - QB PHE 62 6.38 3 0.10 0.28 ++ * Upper HA TRP 67 - HE3 TRP 67 3.24 3 0.09 0.36 * ++ Upper HD1 TRP 50 - HB3 ASN 69 3.86 1 0.05 0.34 * Upper HA LYS+ 72 - HG2 LYS+ 72 3.48 1 0.01 0.20 * Upper QE PHE 9 - HB3 PHE 84 6.82 2 0.04 0.38 * + Upper HB ILE 85 - HB3 TYR 93 4.01 1 0.05 0.24 * Upper HG LEU 43 - HA TYR 93 4.38 1 0.11 0.21 * Upper HG3 PRO 33 - HA LYS+ 55 4.48 20 0.65 0.91 ++++++++++++++++*+++ Upper QG2 VAL 7 - HG2 ARG+ 88 7.25 5 0.08 0.33 + + * + + Upper QG2 VAL 7 - HG3 ARG+ 88 7.25 3 0.05 0.38 + + * Upper HN PHE 13 - QD1 ILE 14 5.44 1 0.06 0.22 * Upper HA THR 39 - QG2 VAL 40 4.70 1 0.01 0.24 * Upper HA LEU 42 - QD1 LEU 43 4.70 1 0.02 0.31 * Upper QD1 LEU 43 - HN TRP 50 5.16 7 0.15 0.35 + ++ +++ * Upper QG1 VAL 7 - HD3 ARG+ 88 6.09 2 0.03 0.21 * + Upper HA ASP- 41 - QG2 THR 51 4.92 1 0.02 0.32 * Upper HA THR 51 - QG2 VAL 52 5.07 4 0.07 0.35 + + + * Upper HA PRO 33 - QE MET 54 5.04 3 0.08 0.31 *+ + Upper QE MET 54 - HN LYS+ 56 5.47 4 0.08 0.43 + ++ * Upper HN LYS+ 55 - QG1 VAL 61 4.67 3 0.10 0.45 * + + Upper HE3 TRP 67 - QD1 LEU 82 4.85 13 0.29 0.44 ++ ++++++ * ++++ Upper HE3 TRP 67 - QD2 LEU 82 4.85 5 0.14 0.34 + + + + * Upper QD1 ILE 38 - HA ARG+ 90 4.39 4 0.16 0.29 + + + * Upper QG1 VAL 7 - HG3 ARG+ 88 7.25 4 0.07 0.43 + * + + Upper QG1 VAL 7 - HD2 ARG+ 88 6.09 1 0.03 0.41 * Upper HN THR 4 - HA THR 4 2.71 16 0.21 0.24 ++++ ++ ++++* +++++ Upper HN VAL 7 - HN TYR 86 3.45 15 0.62 1.15 + +* ++++ +++++ + ++ Upper HN VAL 7 - HN GLN 8 3.64 20 0.50 0.69 +++++++++++++++++*++ Upper HN GLN 8 - HN TYR 86 3.92 20 0.80 0.98 +++++++++*++++++++++ Upper HN GLN 8 - HB2 GLN 8 3.17 20 0.45 0.64 +++++++++++++++++*++ Upper HB VAL 7 - HN GLN 8 2.96 20 0.46 0.58 +++++++++++++++++*++ Upper HN PHE 9 - HN PHE 84 3.52 5 0.16 0.69 *+ + + + Upper HN PHE 9 - HN ILE 85 3.86 15 0.53 0.84 ++ ++++++ ++ +++* + Upper HN PHE 9 - HA MET 10 4.04 20 0.47 0.53 +++++++++*++++++++++ Upper HN PHE 9 - HA ILE 85 3.92 10 0.25 0.72 +* + + ++ ++ ++ Upper HB2 PHE 9 - HN MET 10 3.30 9 0.21 0.61 + ++ * ++ ++ + Upper HN LEU 43 - HN PHE 92 3.55 12 0.20 0.39 ++ + ++++ + ++ * + Upper HN PHE 13 - HN ILE 14 3.79 20 0.81 0.85 +*++++++++++++++++++ Upper HN ILE 14 - HN SER 15 3.61 14 0.36 0.89 ++++ +* +++++ ++ + Upper HN SER 15 - HN SER 18 4.04 17 0.31 0.42 +++++* + ++++++++++ Upper HN SER 15 - HN LYS+ 17 3.95 20 0.35 0.42 +++++++++++++*++++++ Upper HB ILE 14 - HN SER 15 3.86 20 0.65 0.80 ++++++++++++++*+++++ Upper HN ASP- 41 - HN LEU 42 3.58 20 0.77 0.80 ++++++++++++++++*+++ Upper HN VAL 40 - HN ASP- 41 3.58 20 0.47 0.52 ++++++++++++++++*+++ Upper HN GLU- 16 - HN SER 19 3.92 20 0.67 0.85 ++++++++++++++++++*+ Upper HA SER 15 - HN GLU- 16 3.33 2 0.11 0.22 * + Upper HN ILE 14 - HN LYS+ 17 3.58 20 0.63 0.73 ++++++++++++++*+++++ Upper HN LYS+ 17 - HA SER 18 4.01 20 0.37 0.41 ++++*+++++++++++++++ Upper HN ILE 14 - HN SER 18 3.70 2 0.03 0.31 + * Upper HA LYS+ 17 - HN SER 18 3.24 17 0.30 0.34 ++++++ + +++++*++++ Upper HN SER 18 - HA SER 19 3.52 20 1.32 1.55 ++++++++++++++*+++++ Upper HB2 LYS+ 17 - HN SER 18 3.64 17 0.56 0.88 +++++++ *++++ +++++ Upper HN SER 19 - HA LYS+ 20 3.76 20 1.17 1.26 +*++++++++++++++++++ Upper HA LYS+ 17 - HN SER 19 3.08 19 0.33 0.70 ++++++*+++++++++++ + Upper QB SER 15 - HN SER 19 4.83 6 0.12 0.29 *++ + + + Upper HA SER 18 - HN LYS+ 20 3.58 1 0.10 0.21 * Upper HA LYS+ 17 - HN LYS+ 20 3.55 14 0.33 0.53 ++++++ ++++ +* ++ Upper HA SER 19 - HN LYS+ 20 3.30 13 0.21 0.25 +*++++ ++++ ++ + Upper HN SER 21 - HA LEU 22 3.67 20 0.88 0.92 ++++*+++++++++++++++ Upper HA SER 19 - HN SER 21 3.67 20 0.86 0.98 ++++++++++*+++++++++ Upper HN SER 21 - HA GLU- 68 3.39 20 0.85 1.03 ++++++++++++++*+++++ Upper HB2 LYS+ 20 - HN SER 21 3.30 20 0.73 1.00 ++++++++++*+++++++++ Upper HB3 LYS+ 20 - HN SER 21 3.30 20 0.70 0.98 +++*++++++++++++++++ Upper HN LEU 22 - HN GLU- 23 3.86 13 0.26 0.50 ++ + + + ++++++*+ Upper HN LEU 22 - HA PHE 62 4.04 15 0.36 0.67 + +++++++ + +++ *++ Upper HN LEU 22 - HA THR 64 3.73 20 1.04 1.25 ++++++*+++++++++++++ Upper HN LEU 22 - HA GLU- 23 3.98 20 0.49 0.66 +++++++++++++++++*++ Upper HN ILE 24 - HN PHE 62 3.70 20 0.51 0.65 +++++++*++++++++++++ Upper HA LEU 26 - HN PHE 28 3.45 20 0.40 0.54 +++++++++++++++*++++ Upper HB3 PRO 25 - HN PHE 28 3.92 20 0.53 0.70 ++++++*+++++++++++++ Upper HN ALA 34 - HA PRO 37 2.77 20 1.35 1.93 +++++++++*++++++++++ Upper HA ALA 34 - HN PHE 36 2.93 20 0.76 0.78 ++++++++++++++++++*+ Upper QB PHE 32 - HN PHE 36 3.99 20 0.94 1.17 +++++++++++++++*++++ Upper HN ILE 38 - HA ILE 38 2.68 5 0.19 0.22 * + +++ Upper HN ILE 38 - HB ILE 38 2.83 20 0.72 0.82 +++++*++++++++++++++ Upper HB2 LEU 42 - HN LEU 43 3.67 19 0.55 0.88 +++*++++++++++ +++++ Upper HB3 LEU 42 - HN LEU 43 3.67 8 0.18 0.56 ++ ++*+ + + Upper HN ASP- 44 - HN VAL 94 3.58 20 0.45 0.68 +++++++++++*++++++++ Upper HN LEU 43 - HN ASP- 44 3.79 20 0.64 0.66 +++++++++++*++++++++ Upper HN SER 46 - HN ARG+ 48 3.21 8 0.20 0.76 +++++ *++ Upper HN ARG+ 48 - HN SER 49 3.36 20 1.21 1.23 +*++++++++++++++++++ Upper HB2 ARG+ 48 - HN SER 49 3.30 20 0.53 0.70 ++++++++++++*+++++++ Upper HN TRP 50 - HN THR 51 3.58 20 0.64 0.77 +++++++++++++++++++* Upper HB2 TRP 50 - HN THR 51 3.67 18 0.54 0.88 ++*++++++ ++ +++++++ Upper HB3 TRP 50 - HN THR 51 3.67 1 0.02 0.38 * Upper HN VAL 52 - HB VAL 52 3.39 16 0.31 0.46 ++++++ + ++ +*+++++ Upper HN LYS+ 55 - HN THR 64 3.45 3 0.09 0.40 +* + Upper HN MET 54 - HN LYS+ 55 3.76 20 0.66 0.80 +++++++++++++++++*++ Upper HN LYS+ 55 - HA LYS+ 56 3.48 20 1.29 1.36 +++++++++++++++++*++ Upper HN LYS+ 55 - HA THR 64 3.61 20 1.00 1.19 +++++++++*++++++++++ Upper HN LYS+ 56 - HN ARG+ 57 3.39 20 0.91 1.05 +++++++++*++++++++++ Upper HN ARG+ 57 - HA LYS+ 60 3.21 20 1.26 1.31 +++*++++++++++++++++ Upper HB2 LYS+ 60 - HN VAL 61 3.64 20 0.38 0.53 ++++++++++++++++*+++ Upper HB3 LYS+ 60 - HN VAL 61 3.64 1 0.07 0.30 * Upper HA1 GLY 58 - HN LYS+ 60 3.73 20 0.77 0.80 +++++++*++++++++++++ Upper HN LYS+ 60 - HN VAL 61 3.48 20 0.99 1.03 +++*++++++++++++++++ Upper HN ASP- 41 - HN PHE 92 3.61 11 0.20 0.34 + +* + ++ ++ +++ Upper HA GLU- 23 - HN LEU 63 3.70 1 0.03 0.26 * Upper HA ARG+ 53 - HN THR 64 3.58 20 0.85 1.06 +++++++++++++++++++* Upper HN TRP 67 - HN ASN 69 4.10 10 0.22 0.34 + ++ +++ +*+ + Upper HN ASN 69 - HN LYS+ 72 3.89 20 0.62 0.76 ++++++++*+++++++++++ Upper HN ASN 69 - HB3 ASN 69 3.27 17 0.21 0.27 ++++ ++++ ++ ++++*++ Upper HA ASN 75 - HN LEU 76 2.90 20 0.75 0.75 +++++++++++++*++++++ Upper HN ASN 75 - HN LEU 76 2.93 20 0.57 0.65 ++++++*+++++++++++++ Upper HN ASN 74 - HN LEU 76 3.67 20 0.40 0.55 ++++++*+++++++++++++ Upper HA ASN 69 - HN PHE 70 3.39 2 0.19 0.21 + * Upper HA GLU- 68 - HN PHE 70 4.07 16 0.23 0.30 ++++ ++++++ ++*+++ Upper HB3 ASN 69 - HN PHE 70 3.48 3 0.12 0.28 + * + Upper HN PHE 70 - HA VAL 71 3.70 20 1.37 1.40 +++++++++++++++++*++ Upper HA ASN 69 - HN VAL 71 3.83 20 0.39 0.46 ++++++++++++*+++++++ Upper HA ASN 69 - HN ASP- 73 3.30 20 0.49 0.58 ++++++*+++++++++++++ Upper HA ASP- 73 - HN ASN 74 3.27 20 0.36 0.37 ++++++++++++++++*+++ Upper QB LYS+ 72 - HN ASN 74 4.86 1 0.10 0.30 * Upper HN GLU- 77 - HB3 GLU- 77 3.39 16 0.24 0.30 +*+ ++++ ++ + ++++++ Upper HB2 LEU 76 - HN GLU- 77 3.83 20 0.66 0.70 ++++*+++++++++++++++ Upper HB3 LEU 76 - HN GLU- 77 3.83 20 0.63 0.68 ++++++++*+++++++++++ Upper HN ILE 14 - HN ASP- 78 3.55 20 1.09 1.36 ++++++++++++++*+++++ Upper HN TYR 81 - HN TYR 97 3.52 2 0.10 0.22 + * Upper HA SER 15 - HN ASP- 78 3.52 6 0.15 0.83 + * ++ + + Upper HN LEU 82 - HN GLN 83 3.79 20 0.65 0.74 +++++++++++*++++++++ Upper HN PHE 13 - HN TYR 81 3.73 20 0.62 1.14 ++++++++*+++++++++++ Upper HB2 LEU 82 - HN GLN 83 3.70 3 0.14 0.28 + * + Upper HA MET 10 - HN PHE 84 3.55 5 0.07 0.32 ++ + + * Upper HN TYR 86 - HN ASP- 87 3.64 20 0.85 0.91 ++++*+++++++++++++++ Upper HB2 TYR 86 - HN ASP- 87 3.79 1 0.02 0.30 * Upper HN ASP- 89 - HA ARG+ 90 3.70 20 0.66 0.83 +++++++++++++++++*++ Upper HN ASP- 89 - HB THR 91 3.73 15 0.34 0.86 +++ +++++*+ + +++ + Upper HN ASP- 89 - HN ARG+ 90 3.24 3 0.09 0.26 + + * Upper HN ASP- 89 - HN THR 91 3.36 11 0.24 0.45 ++ ++ * ++ + +++ Upper HN ARG+ 90 - HB THR 91 3.61 1 0.08 0.25 * Upper HB2 ASP- 89 - HN THR 91 3.45 20 0.76 0.98 +++*++++++++++++++++ Upper HB3 ASP- 89 - HN THR 91 3.45 20 1.11 1.19 +++*++++++++++++++++ Upper HN TYR 93 - HN VAL 94 3.70 20 0.52 0.68 +++++++++*++++++++++ Upper HN VAL 94 - HN ILE 95 3.92 20 0.60 0.68 ++++*+++++++++++++++ Upper HB ILE 96 - HN TYR 97 3.89 1 0.06 0.24 * Upper HN PHE 9 - QE LYS+ 11 6.10 1 0.05 0.38 * Upper HN PHE 9 - HB2 PHE 84 4.54 1 0.01 0.27 * Upper HN MET 10 - HG2 MET 10 3.98 4 0.09 0.57 * + + + Upper HG2 MET 10 - HN LYS+ 11 4.10 1 0.06 0.23 * Upper HN ILE 14 - HG12 ILE 14 4.29 6 0.13 0.42 ++ + + * + Upper HN LYS+ 17 - HG3 LYS+ 17 3.86 17 0.38 0.58 +++++++ *++++ +++++ Upper HN LYS+ 17 - HG2 LYS+ 17 3.86 17 0.34 0.51 ++*++++ +++++ +++++ Upper HG3 LYS+ 17 - HN SER 18 4.69 3 0.04 0.33 * ++ Upper HN LEU 22 - HG LEU 22 4.32 3 0.07 0.72 + * + Upper HN ILE 24 - HG12 ILE 24 3.95 1 0.04 0.52 * Upper HG LEU 26 - HN GLY 27 3.98 11 0.19 0.27 ++++++++ + + * Upper HB2 PRO 33 - HN ILE 38 4.35 20 1.07 1.24 +++++++++++++++++*++ Upper HN ASP- 44 - HH2 TRP 50 4.79 4 0.13 0.27 + + * + Upper HN SER 49 - HZ3 TRP 50 4.66 1 0.02 0.25 * Upper HE1 TRP 50 - HA ASP- 73 4.63 6 0.22 1.03 + + ++* + Upper HN TRP 67 - HE3 TRP 67 4.76 14 0.28 0.49 ++++++ +*++ ++++ Upper HG2 MET 54 - HN LEU 63 4.35 1 0.05 0.57 * Upper HN ASN 75 - HG LEU 76 4.91 4 0.07 0.41 * + + + Upper HB3 ASN 75 - HD22 ASN 75 3.61 1 0.03 0.54 * Upper HN TYR 81 - HG LEU 82 3.70 20 0.57 0.83 ++*+++++++++++++++++ Upper HB2 ARG+ 90 - HE ARG+ 90 4.42 3 0.07 0.34 + * + Upper HB3 ARG+ 90 - HE ARG+ 90 4.42 4 0.11 0.39 + + * + Upper HB ILE 85 - HN TYR 93 3.73 18 0.38 0.73 ++++ ++++* +++++++++ Upper HG LEU 42 - HN TYR 93 4.88 3 0.11 0.33 + * + Upper HE1 TRP 50 - HN ASP- 73 4.48 11 0.29 0.55 + + ++*+++ + + + Upper HN VAL 7 - QG2 ILE 85 5.16 1 0.04 0.20 * Upper QD1 ILE 14 - HN SER 15 4.95 4 0.10 0.48 + + +* Upper HN LEU 42 - QG2 THR 91 5.38 1 0.03 0.29 * Upper QG2 THR 51 - HN VAL 52 3.92 1 0.02 0.42 * Upper HN LYS+ 55 - QG2 VAL 61 4.67 12 0.21 0.33 + ++ +*+ +++ +++ Upper QD1 ILE 24 - HN PHE 62 6.19 1 0.04 0.21 * Upper HN LEU 63 - QG2 THR 64 4.39 20 0.48 0.61 +++++++++++*++++++++ Upper QG2 ILE 14 - HN ASP- 78 4.45 3 0.07 0.41 + * + Upper HD1 TRP 50 - HB2 ASN 69 3.86 11 0.20 0.48 ++ +++ * ++ +++ Upper QE PHE 9 - HN PHE 84 6.51 5 0.07 0.46 ++ + + * Upper QD1 LEU 42 - HZ3 TRP 67 4.45 2 0.06 0.32 * + Upper HN VAL 7 - QD ARG+ 88 5.48 2 0.05 0.52 + * Upper QQG VAL 7 - HA ARG+ 88 6.38 6 0.13 0.50 + + + + + * Upper QG1 VAL 7 - HG2 ARG+ 88 7.25 8 0.15 0.45 + ++ + * + ++ Upper HN ILE 14 - QB LYS+ 17 4.64 6 0.13 0.40 + * ++ + + Upper HN LYS+ 17 - QB SER 18 3.36 15 0.22 0.28 ++++*+ ++++ +++++ Upper QG LYS+ 17 - HN LYS+ 20 4.40 6 0.17 0.75 +++ *+ + Upper QB SER 18 - HA SER 19 3.90 20 0.30 0.33 *+++++++++++++++++++ Upper HN SER 19 - QB LYS+ 20 4.33 11 0.16 0.32 +*++ + ++ + ++ + Upper HN SER 21 - QB LEU 63 5.08 10 0.22 0.45 + *+++ +++ ++ Upper QB PRO 25 - HN ASN 29 4.55 3 0.07 0.27 + + * Upper QD PRO 25 - HN LEU 26 4.71 20 0.33 0.33 ++++++++++*+++++++++ Upper QB PRO 33 - HN ILE 38 4.06 1 0.05 0.22 * Upper HG3 PRO 33 - HD2 PRO 35 5.20 3 0.11 0.23 + *+ Upper HG3 PRO 33 - HD3 PRO 35 5.20 20 1.21 1.33 ++++++++++++++++++*+ Upper HN PHE 36 - QB PRO 37 3.07 20 1.09 1.10 ++++++++++++*+++++++ Upper HA THR 39 - QQG VAL 40 3.99 1 0.02 0.20 * Upper QB LEU 42 - HN LEU 43 3.35 6 0.12 0.31 ++ + *+ + Upper QB LEU 42 - HN TYR 93 5.70 12 0.22 0.45 ++++ + ++* ++ ++ Upper HG LEU 42 - QQD LEU 76 6.73 3 0.10 0.34 * + + Upper QD ARG+ 48 - HA TRP 50 4.83 3 0.15 0.28 + + * Upper HD1 TRP 50 - QB ASN 69 3.55 1 0.02 0.25 * Upper QG MET 54 - HN LYS+ 55 4.12 2 0.03 0.21 + * Upper QE MET 54 - QG LYS+ 56 4.31 1 0.02 0.23 * Upper HN LYS+ 55 - QG LYS+ 56 4.61 6 0.15 0.70 ++ + *++ Upper QB LYS+ 55 - HN ARG+ 57 3.96 20 0.81 1.04 +++++++++*++++++++++ Upper QQG VAL 65 - HN GLU- 68 4.59 4 0.05 0.31 ++ * + Upper HE3 TRP 67 - QQD LEU 82 4.21 18 0.29 0.37 +*++++++++ +++++++ + Upper HN LEU 76 - QB LEU 76 3.00 6 0.18 0.23 ++ + + + * Upper QB LEU 76 - HN GLU- 77 3.60 20 0.38 0.39 ++++++++*+++++++++++ Upper QB GLU- 77 - HN LYS+ 80 4.58 20 0.42 0.66 +++++++++++*++++++++ Upper HA ARG+ 88 - QD ARG+ 88 3.47 4 0.10 0.63 + * + + Upper QB PHE 92 - HN VAL 94 4.18 20 0.41 0.60 +++++++++*++++++++++ VdW O GLY 5 - HG2 GLU- 6 2.20 1 0.03 0.21 * VdW HA GLU- 6 - HN ASP- 87 1.95 1 0.06 0.22 * VdW HN VAL 7 - HA TYR 86 1.95 7 0.13 0.35 + + + + * + + VdW HN VAL 7 - HB3 TYR 86 1.95 1 0.02 0.20 * VdW N VAL 7 - HG13 VAL 7 2.30 1 0.02 0.34 * VdW N VAL 7 - HG11 VAL 7 2.30 1 0.02 0.36 * VdW N VAL 7 - HB3 TYR 86 2.30 1 0.03 0.26 * VdW C VAL 7 - HG23 VAL 7 2.40 1 0.01 0.22 * VdW C VAL 7 - HB3 TYR 86 2.40 3 0.10 0.29 + * + VdW HG23 VAL 7 - O VAL 7 2.20 1 0.02 0.23 * VdW HG23 VAL 7 - HB3 TYR 86 2.00 1 0.01 0.24 * VdW HG21 VAL 7 - O VAL 7 2.20 1 0.02 0.22 * VdW HG21 VAL 7 - HB3 TYR 86 2.00 1 0.01 0.23 * VdW O VAL 7 - HA TYR 86 2.20 8 0.15 0.43 + + + * ++ + + VdW O VAL 7 - HB2 TYR 86 2.20 1 0.01 0.24 * VdW O VAL 7 - HB3 TYR 86 2.20 1 0.02 0.23 * VdW HA GLN 8 - O PHE 84 2.20 3 0.07 0.27 + + * VdW HB2 GLN 8 - C PHE 84 2.40 1 0.01 0.23 * VdW HB2 GLN 8 - HB2 PHE 84 2.00 4 0.06 0.32 * + + + VdW HB2 GLN 8 - HN TYR 86 1.95 1 0.05 0.23 * VdW HN PHE 9 - CA PHE 84 2.35 1 0.05 0.21 * VdW HN PHE 9 - HA PHE 84 1.95 5 0.09 0.40 +* + + + VdW HN PHE 9 - HB3 PHE 84 1.95 1 0.04 0.23 * VdW N PHE 9 - HB2 PHE 84 2.30 3 0.07 0.37 * + + VdW N PHE 9 - O PHE 84 2.50 1 0.02 0.24 * VdW HB3 PHE 9 - HB3 PHE 84 2.00 1 0.03 0.20 * VdW O PHE 9 - N PHE 84 2.50 13 0.20 0.38 *+ ++++ ++ ++++ + VdW O PHE 9 - HA PHE 84 2.20 5 0.10 0.47 ++ + * + VdW HA MET 10 - HA GLN 83 2.00 1 0.06 0.35 * VdW HE2 PHE 13 - HA LEU 76 2.00 1 0.01 0.27 * VdW CE2 PHE 13 - HB3 LEU 76 2.35 3 0.06 0.26 *+ + VdW CE2 PHE 13 - HD12 LEU 82 2.35 2 0.03 0.22 * + VdW CE1 PHE 13 - HB3 LEU 76 2.35 2 0.07 0.24 + * VdW HE1 PHE 13 - C TYR 81 2.40 1 0.01 0.24 * VdW O PHE 13 - HA ASP- 78 2.20 5 0.16 0.24 +++ + * VdW HN ILE 14 - HB2 SER 18 1.95 3 0.11 0.24 + + * VdW C ILE 14 - HN GLU- 16 2.35 4 0.09 0.29 + + * + VdW HA ILE 14 - N ASP- 78 2.30 1 0.02 0.20 * VdW HG13 ILE 14 - HA ASP- 78 2.00 1 0.02 0.20 * VdW O ILE 14 - N SER 18 2.50 19 0.28 0.35 ++++++*+++++++ +++++ VdW HN SER 15 - HN ASP- 78 1.90 7 0.18 0.35 +*+ ++ + + VdW HB2 SER 15 - HB3 GLU- 77 2.00 1 0.04 0.21 * VdW HN LYS+ 17 - HN SER 18 1.90 3 0.18 0.28 * + + VdW O LYS+ 17 - O SER 21 2.40 14 0.24 0.41 ++++++ *+ + +++++ VdW HA SER 18 - O SER 21 2.20 20 0.44 0.70 +++++++++++++++++++* VdW HN LYS+ 20 - HN SER 21 1.90 10 0.20 0.31 ++ + + + +++*+ VdW HB2 LEU 22 - CE2 TRP 67 2.40 1 0.05 0.21 * VdW HB3 LEU 22 - HB2 LEU 63 2.00 4 0.14 0.26 *+ + + VdW O LEU 22 - N LEU 63 2.50 16 0.24 0.35 ++++++ ++++ ++++* + VdW HG21 ILE 24 - CE1 PHE 32 2.35 1 0.02 0.24 * VdW HG22 ILE 24 - HD2 PRO 25 2.00 1 0.02 0.20 * VdW O ILE 24 - HG12 VAL 61 2.20 2 0.05 0.27 * + VdW C ASN 29 - CG ASN 29 2.80 1 0.04 0.23 * VdW HA ASN 29 - HB2 PHE 32 2.00 5 0.14 0.31 + + + + * VdW O ASN 29 - HB2 PHE 32 2.20 2 0.09 0.27 * + VdW O GLU- 30 - CD2 PHE 36 2.55 3 0.06 0.23 * + + VdW O GLU- 30 - CD1 PHE 36 2.55 1 0.05 0.21 * VdW HA TYR 31 - HD2 PHE 36 2.00 2 0.04 0.26 * + VdW HA TYR 31 - HD1 PHE 36 2.00 1 0.02 0.22 * VdW CB PHE 32 - HD2 PRO 33 2.40 2 0.10 0.29 * + VdW CB PHE 32 - CD PRO 33 2.80 1 0.05 0.24 * VdW HA PHE 32 - HD2 PHE 32 2.00 1 0.03 0.20 * VdW HA PHE 32 - HD1 PHE 32 2.00 1 0.02 0.33 * VdW HB3 PHE 32 - HD2 PRO 33 2.00 13 0.41 0.86 +++ ++ ++ + +*+ ++ VdW HB3 PHE 32 - CD PRO 33 2.40 9 0.21 0.58 ++ + + + +*+ + VdW HE2 PHE 32 - SD MET 54 2.60 1 0.01 0.23 * VdW CD2 PHE 32 - HD2 PRO 33 2.35 1 0.01 0.21 * VdW CD2 PHE 32 - SD MET 54 2.95 2 0.03 0.23 * + VdW HD1 PHE 32 - HD2 PRO 33 2.00 2 0.04 0.32 *+ VdW HD1 PHE 32 - CD PRO 33 2.40 1 0.02 0.21 * VdW HE1 PHE 32 - SD MET 54 2.60 2 0.03 0.24 * + VdW O PHE 32 - HB3 PHE 36 2.20 11 0.21 0.31 ++ ++++ + ++* + VdW O PHE 32 - O PHE 36 2.40 20 0.47 0.60 +++++++++++++*++++++ VdW HB2 PRO 33 - HN ALA 34 1.95 20 0.45 0.50 ++++++++++++*+++++++ VdW O PRO 33 - C ALA 34 2.60 17 0.23 0.27 ++++++++++ +*++ ++ + VdW O PRO 33 - HD2 PRO 35 2.20 13 0.23 0.36 +++ ++ ++ + +++ *+ VdW O PRO 33 - CD PRO 35 2.60 3 0.14 0.23 + * + VdW O PRO 33 - N PRO 35 2.50 19 0.32 0.35 +++++++++ ++++*+++++ VdW O PRO 33 - N PHE 36 2.50 20 0.31 0.45 +++++++++*++++++++++ VdW O PRO 33 - C PHE 36 2.60 1 0.01 0.20 * VdW C ALA 34 - HN PHE 36 2.35 20 0.26 0.26 +++++++*++++++++++++ VdW CB ALA 34 - HD3 PRO 35 2.40 20 0.45 0.49 ++++++++++++++++++*+ VdW HB1 ALA 34 - HD3 PRO 35 2.00 15 0.26 0.44 *+ ++++++++++ + ++ VdW HB3 ALA 34 - HD3 PRO 35 2.00 12 0.21 0.45 + ++ ++ +++*++ + VdW HB2 ALA 34 - HD3 PRO 35 2.00 13 0.24 0.44 *+ ++ ++++ +++ ++ VdW O ALA 34 - HD3 PRO 37 2.20 1 0.14 0.20 * VdW O PRO 35 - HB2 PHE 36 2.20 2 0.10 0.21 * + VdW O PRO 35 - HD1 PHE 36 2.20 1 0.06 0.21 * VdW HN PHE 36 - HD3 PRO 37 1.95 4 0.18 0.28 + * + + VdW N ILE 38 - HG13 ILE 38 2.30 1 0.15 0.20 * VdW HA LEU 42 - HB2 PHE 92 2.00 1 0.05 0.22 * VdW HG LEU 42 - HB2 PHE 92 2.00 2 0.08 0.27 + * VdW O LEU 43 - N VAL 94 2.50 3 0.11 0.28 + + * VdW C SER 49 - HE3 TRP 50 2.40 1 0.02 0.44 * VdW HB3 TRP 50 - CD2 PHE 70 2.35 1 0.03 0.28 * VdW HE1 TRP 50 - HA PHE 70 1.95 1 0.01 0.26 * VdW HD1 TRP 50 - CD1 PHE 70 2.35 1 0.02 0.31 * VdW O THR 51 - HZ PHE 70 2.20 4 0.05 0.27 * + + + VdW HA VAL 52 - HA2 GLY 66 2.00 1 0.06 0.20 * VdW HG21 VAL 52 - N ARG+ 53 2.30 1 0.02 0.21 * VdW O ARG+ 53 - N THR 64 2.50 12 0.22 0.36 +*+++++ +++++ VdW O ARG+ 53 - OG1 THR 64 2.40 1 0.03 0.23 * VdW HN MET 54 - HE3 MET 54 1.95 1 0.01 0.27 * VdW HA MET 54 - HA LEU 63 2.00 9 0.17 0.29 *++++ ++ ++ VdW HA MET 54 - HN THR 64 1.95 4 0.07 0.30 +++ * VdW HB2 MET 54 - CE MET 54 2.40 2 0.03 0.27 +* VdW HB2 MET 54 - HE3 MET 54 2.00 1 0.02 0.26 * VdW HG2 MET 54 - O PHE 62 2.20 1 0.06 0.20 * VdW HG3 MET 54 - HG LEU 63 2.00 1 0.03 0.27 * VdW HB2 LYS+ 55 - HG22 THR 64 2.00 1 0.07 0.22 * VdW HN LYS+ 56 - HG2 LYS+ 56 1.95 1 0.02 0.33 * VdW N LYS+ 56 - HG2 LYS+ 56 2.30 4 0.07 0.37 * + + + VdW HA LYS+ 56 - HA VAL 61 2.00 1 0.08 0.26 * VdW N ARG+ 57 - O LYS+ 60 2.50 2 0.16 0.34 * + VdW N LYS+ 60 - HG2 LYS+ 60 2.30 2 0.03 0.28 * + VdW HA LEU 63 - HD22 LEU 63 2.00 1 0.02 0.21 * VdW OG1 THR 64 - N VAL 65 2.50 1 0.02 0.30 * VdW HH2 TRP 67 - HD13 LEU 82 2.00 1 0.03 0.23 * VdW HH2 TRP 67 - HD12 LEU 82 2.00 1 0.05 0.21 * VdW HH2 TRP 67 - HD21 LEU 82 2.00 1 0.02 0.22 * VdW N PHE 70 - HD2 PHE 70 2.30 2 0.03 0.29 + * VdW N PHE 70 - HD1 PHE 70 2.30 2 0.03 0.31 + * VdW HA VAL 71 - HB2 LEU 76 2.00 1 0.07 0.20 * VdW O VAL 71 - C ASN 75 2.60 4 0.19 0.26 + * + + VdW O GLN 83 - O TYR 93 2.40 1 0.06 0.29 * VdW HN PHE 84 - HD2 PHE 84 1.95 1 0.02 0.35 * VdW HN PHE 84 - HD1 PHE 84 1.95 1 0.02 0.30 * VdW N PHE 84 - HD1 PHE 84 2.30 1 0.01 0.22 * VdW HA PHE 84 - HD1 PHE 84 2.00 1 0.01 0.25 * VdW CD2 PHE 84 - O PHE 84 2.55 1 0.01 0.26 * VdW HD1 PHE 84 - O PHE 84 2.20 1 0.02 0.28 * VdW CD1 PHE 84 - O PHE 84 2.55 1 0.02 0.31 * VdW HN TYR 86 - CG TYR 86 2.35 2 0.07 0.29 + * VdW HN TYR 86 - CD2 TYR 86 2.30 5 0.08 0.39 + + * + + VdW HN TYR 86 - HD2 TYR 86 1.95 1 0.05 0.31 * VdW HN TYR 86 - CD1 TYR 86 2.30 2 0.04 0.38 + * VdW HE2 TYR 86 - O ASP- 89 2.20 1 0.01 0.20 * VdW HD2 TYR 86 - O TYR 86 2.20 5 0.12 0.45 + + + + * VdW HD1 TYR 86 - O TYR 86 2.20 2 0.05 0.45 + * VdW O TYR 86 - CB ASP- 87 2.60 2 0.06 0.23 * + VdW O TYR 86 - HB2 ASP- 87 2.20 2 0.05 0.30 + * VdW C ASP- 87 - HD2 ARG+ 88 2.40 1 0.04 0.27 * VdW O ASP- 87 - HB2 ARG+ 88 2.20 2 0.07 0.27 * + VdW HN ARG+ 88 - HN ASP- 89 1.90 3 0.07 0.21 + + * VdW HB2 ARG+ 88 - HN ASP- 89 1.95 2 0.05 0.41 + * VdW HG2 ARG+ 88 - HN ASP- 89 1.95 2 0.02 0.27 * + VdW HD2 ARG+ 88 - HH22 ARG+ 88 1.95 1 0.03 0.25 * VdW HD3 ARG+ 88 - HN ASP- 89 1.95 1 0.02 0.33 * VdW CB ASP- 89 - HN ARG+ 90 2.35 4 0.17 0.21 * + + + VdW HB3 ASP- 89 - HN ARG+ 90 1.95 20 0.32 0.40 +*++++++++++++++++++ Angle PHI VAL 7 213.00 271.00 11 5.10 9.90 + ++ + + ++ ++ +* Angle PSI VAL 7 141.00 161.00 20 14.14 21.95 ++++++++++*+++++++++ Angle PHI GLN 8 224.00 260.00 8 3.79 13.19 + + + ++ + * + Angle PSI GLN 8 146.00 172.00 5 2.78 10.97 + + * + + Angle PHI PHE 9 190.00 234.00 7 4.69 13.89 + +++ + + * Angle PSI PHE 9 150.00 170.00 12 5.63 10.91 + ++ + *++++++ + Angle PHI MET 10 222.00 256.00 1 0.61 5.28 * Angle PHI LYS+ 11 206.00 236.00 1 1.54 5.73 * Angle PSI LYS+ 11 131.00 159.00 4 2.33 10.48 * + + + Angle PSI PHE 13 119.00 139.00 4 2.41 8.39 + * + + Angle PHI ILE 14 232.00 270.00 18 14.14 19.21 ++++++ + ++++++++*++ Angle PHI SER 15 286.00 306.00 3 1.55 7.03 + +* Angle PHI LYS+ 17 250.00 290.00 20 20.35 26.44 +++++++*++++++++++++ Angle PHI SER 19 286.00 306.00 9 8.94 21.23 + +*+ + ++ + + Angle PSI SER 19 315.00 343.00 2 0.85 6.02 * + Angle PHI SER 21 200.00 268.00 20 10.52 16.83 ++++++++++++++*+++++ Angle PSI SER 21 142.00 168.00 19 10.34 19.23 ++++ ++*++++++++++++ Angle PHI LEU 22 221.00 273.00 11 4.86 8.86 ++++++ +* ++ + Angle PHI GLU- 23 242.00 288.00 8 4.24 9.94 + *+++ ++ + Angle PHI ILE 24 247.00 301.00 19 8.48 11.71 +++++++++ ++++++++*+ Angle PSI ILE 24 110.00 132.00 13 6.17 10.85 +++ +++ +++++ +* Angle PHI PHE 28 272.00 306.00 8 3.61 9.73 +++ + +*+ + Angle PSI PHE 28 309.00 339.00 9 4.84 6.95 ++ +++ * + ++ Angle PHI ASN 29 284.00 304.00 1 1.59 5.03 * Angle PSI ASN 29 314.00 336.00 18 8.13 13.37 + +++ +++++++++*++++ Angle PHI GLU- 30 281.00 305.00 10 4.87 9.32 +++ *+ + +++ + Angle PHI TYR 31 253.00 291.00 20 14.11 17.72 +++++*++++++++++++++ Angle PSI TYR 31 333.00 9.00 6 3.93 9.24 ++ + + *+ Angle PSI PRO 33 137.00 161.00 20 63.97 96.54 +++++++++*++++++++++ Angle PHI ALA 34 211.00 263.00 20 115.78 122.70 ++++++++++++++++++*+ Angle PSI ALA 34 132.00 160.00 20 120.42 127.98 +++++++++*++++++++++ Angle PSI PRO 35 131.00 155.00 20 103.18 105.64 +*++++++++++++++++++ Angle PHI PHE 36 224.00 290.00 20 66.20 69.95 +++++++++*++++++++++ Angle PSI PHE 36 109.00 147.00 20 42.93 44.74 +++++++++*++++++++++ Angle PSI PRO 37 137.00 159.00 20 10.01 12.92 ++++++++++++*+++++++ Angle PHI THR 39 206.00 248.00 20 18.70 23.69 +++++++*++++++++++++ Angle PHI VAL 40 212.00 240.00 20 8.00 10.10 +++++++++++++*++++++ Angle PSI VAL 40 140.00 162.00 20 17.07 24.80 +++++++++*++++++++++ Angle PHI ASP- 41 218.00 250.00 20 12.77 18.62 +++++++++*++++++++++ Angle PHI LEU 43 234.00 258.00 13 6.07 9.15 ++++++ +*++ ++ + Angle PSI LEU 43 139.00 169.00 8 3.47 7.46 + +++*+ + + Angle PSI ASP- 44 137.00 167.00 1 1.66 7.29 * Angle PHI ARG+ 48 271.00 299.00 6 4.36 8.59 + ++ + *+ Angle PSI ARG+ 48 137.00 157.00 20 10.18 14.38 +++++++++++++*++++++ Angle PSI SER 49 137.00 161.00 1 1.52 7.17 * Angle PHI THR 51 246.00 274.00 1 1.08 6.35 * Angle PSI THR 51 115.00 135.00 5 3.02 8.63 + *++ + Angle PHI VAL 52 235.00 257.00 2 1.61 9.05 + * Angle PSI VAL 52 119.00 155.00 4 2.99 9.27 + *+ + Angle PSI ARG+ 53 121.00 153.00 6 3.71 10.68 + + *+ + + Angle PHI MET 54 223.00 249.00 1 0.67 5.45 * Angle PSI LYS+ 55 126.00 160.00 14 6.50 12.79 ++++++ ++++++ +* Angle PSI ARG+ 57 99.00 131.00 15 6.10 8.63 +++ ++++ ++*+++ + + Angle PHI GLU- 59 249.00 269.00 1 2.59 5.31 * Angle PSI GLU- 59 320.00 2.00 20 7.48 9.59 +++++++++++++*++++++ Angle PHI VAL 61 226.00 274.00 15 5.50 8.83 ++ + ++++ ++ *++ +++ Angle PSI VAL 61 122.00 148.00 2 1.49 6.46 + * Angle PHI PHE 62 219.00 251.00 13 5.83 8.74 +++ ++ + ++++ ++ * Angle PSI PHE 62 133.00 161.00 2 1.47 6.38 + * Angle PHI LEU 63 258.00 278.00 20 9.34 12.80 ++++++++++++++++*+++ Angle PHI VAL 65 277.00 303.00 1 3.05 5.89 * Angle PSI VAL 65 123.00 143.00 13 5.66 10.72 *+++++ +++ ++++ Angle PHI GLU- 68 287.00 307.00 3 2.00 5.83 + + * Angle PHI ASN 69 283.00 303.00 1 1.77 7.29 * Angle PHI VAL 71 289.00 309.00 20 11.08 13.22 ++++++++++++++++*+++ Angle PHI LYS+ 72 290.00 310.00 1 1.37 6.51 * Angle PHI ASP- 73 283.00 303.00 6 4.37 8.69 + + *+ + + Angle PSI ASP- 73 321.00 341.00 18 7.45 10.66 ++++++++ ++++ ++*+++ Angle PHI ASN 74 255.00 275.00 20 10.07 13.56 ++++++++++++*+++++++ Angle PHI LEU 76 50.00 70.00 20 17.89 20.02 ++++++++*+++++++++++ Angle PSI LEU 76 7.00 49.00 19 9.38 19.70 ++ +*+++++++++++++++ Angle PHI GLU- 77 217.00 253.00 10 5.67 9.97 ++++ + +++ * + Angle PHI ASP- 78 273.00 307.00 20 12.95 17.80 ++++++++*+++++++++++ Angle PSI ASP- 78 121.00 141.00 4 3.47 6.58 + ++ * Angle PSI LYS+ 80 135.00 163.00 19 9.06 13.21 +*+++++++++++ ++++++ Angle PHI TYR 81 221.00 267.00 5 2.29 8.30 *+ + + + Angle PHI GLN 83 212.00 248.00 2 1.55 8.83 * + Angle PSI GLN 83 125.00 145.00 3 2.38 7.25 + + * Angle PHI PHE 84 232.00 258.00 15 6.26 13.41 ++++ + + ++++*+ + ++ Angle PSI PHE 84 118.00 138.00 7 3.02 12.63 + + + +*+ + Angle PHI ILE 85 234.00 262.00 8 3.77 9.94 ++++ + * ++ Angle PSI ILE 85 116.00 136.00 4 1.77 10.71 + + * + Angle PHI TYR 86 233.00 253.00 9 5.71 20.47 + * + ++ ++ + + Angle PSI TYR 86 125.00 157.00 14 6.69 12.35 + + ++++++ +++++* Angle PHI ARG+ 90 224.00 264.00 9 4.39 9.75 + *+ + + + +++ Angle PSI ARG+ 90 109.00 147.00 20 47.15 50.47 +++++++++++++++++*++ Angle PSI THR 91 118.00 140.00 1 1.12 6.31 * Angle PHI PHE 92 232.00 254.00 1 0.71 5.57 * Angle PHI TYR 93 236.00 268.00 1 1.60 6.93 * Angle PHI VAL 94 223.00 261.00 16 6.89 13.16 ++ +++++* ++++++++ 290 violated distance constraints. 150 violated van der Waals constraints. 90 violated angle constraints. RMSDs for residues 8..97: Average backbone RMSD to mean : 0.59 +/- 0.11 A (0.37..0.87 A) Average heavy atom RMSD to mean : 1.35 +/- 0.16 A (1.09..1.73 A) Pairwise RMSD table [A]: (Mean structure is "selected atoms" fitted for residues 8..97.) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 mean 1 0.72 0.70 0.66 0.88 0.69 0.88 1.03 0.91 1.15 0.73 0.84 0.84 0.96 0.75 0.77 0.72 1.03 0.79 0.63 0.56 2 2.02 0.66 0.91 0.64 0.58 0.93 0.88 0.95 0.99 0.71 0.84 0.81 0.94 0.97 0.74 0.54 1.08 0.77 0.78 0.54 3 1.82 1.88 0.51 0.79 0.65 0.92 0.87 0.99 1.04 0.36 0.88 0.77 0.69 0.95 0.77 0.65 1.08 0.42 0.79 0.48 4 1.93 2.36 1.65 0.98 0.88 0.89 1.00 1.06 1.17 0.59 0.81 0.99 0.82 0.89 0.95 0.88 1.05 0.71 0.82 0.63 5 1.78 1.73 1.87 2.25 0.58 0.88 0.69 0.95 0.96 0.77 0.99 0.81 0.87 0.86 0.64 0.69 0.81 0.81 0.79 0.53 6 1.61 1.85 1.70 2.23 1.58 0.81 0.66 0.78 0.94 0.58 0.89 0.66 0.75 0.74 0.58 0.38 0.85 0.67 0.76 0.37 7 1.78 2.06 2.07 2.10 2.08 1.99 0.69 0.53 1.06 0.94 0.81 0.90 0.90 0.78 0.91 0.86 0.94 1.00 0.60 0.60 8 2.16 2.04 2.01 2.19 1.86 1.77 2.03 0.90 0.92 0.83 0.84 0.89 0.72 0.85 0.89 0.76 0.80 0.92 0.79 0.57 9 1.72 2.19 2.08 2.09 2.05 2.01 1.31 2.11 1.17 0.97 1.07 0.84 1.00 0.87 0.94 0.88 1.09 1.07 0.77 0.70 10 2.30 2.02 2.26 2.68 1.85 1.96 2.33 2.12 2.55 1.11 0.95 0.96 1.18 1.32 1.13 0.90 1.22 1.18 1.08 0.87 11 1.89 1.97 1.14 1.69 1.94 1.72 2.20 1.95 2.05 2.32 0.92 0.89 0.67 0.87 0.79 0.58 1.01 0.50 0.87 0.50 12 1.64 2.16 2.05 2.05 1.94 1.78 1.62 1.99 1.91 2.20 2.16 1.05 1.00 0.97 1.00 0.80 1.01 0.98 0.74 0.67 13 1.73 1.93 1.68 2.27 1.71 1.44 1.96 1.86 2.03 1.94 1.87 1.88 1.00 1.06 0.80 0.79 1.15 0.87 0.77 0.64 14 2.16 2.11 1.45 2.09 2.09 1.88 2.14 2.02 2.30 2.37 1.76 2.21 1.92 0.72 0.90 0.86 0.73 0.65 0.93 0.60 15 1.64 2.15 2.16 2.21 1.82 1.84 1.73 2.14 1.88 2.56 2.26 1.79 1.96 2.13 0.83 0.88 0.67 0.90 0.78 0.63 16 1.57 1.88 2.00 2.16 1.53 1.68 1.99 2.29 2.02 2.21 2.14 1.87 1.82 2.18 1.71 0.65 0.88 0.67 0.75 0.55 17 1.63 1.70 1.45 2.21 1.59 1.17 1.95 1.83 1.97 1.98 1.60 1.80 1.44 1.81 1.97 1.77 1.00 0.68 0.79 0.45 18 1.94 2.19 2.38 2.35 1.78 2.01 2.05 2.10 2.21 2.24 2.46 1.92 2.11 2.23 1.61 1.74 2.23 1.03 0.99 0.75 19 1.98 1.89 1.27 1.91 2.04 1.71 2.21 2.05 2.33 2.41 1.47 2.17 1.84 1.57 2.17 1.94 1.60 2.35 0.85 0.56 20 1.42 1.94 1.93 1.95 1.94 1.88 1.32 1.97 1.57 2.31 1.99 1.58 1.91 2.13 1.80 1.76 1.82 2.09 2.03 0.52 mean 1.18 1.42 1.21 1.58 1.22 1.11 1.35 1.44 1.45 1.73 1.33 1.32 1.21 1.46 1.39 1.29 1.09 1.56 1.36 1.23 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.82 +/- 0.14 A (0.63..1.15 A) (heavy): 1.83 +/- 0.23 A (1.42..2.30 A) Structure 2 (bb ): 0.81 +/- 0.15 A (0.54..1.08 A) (heavy): 2.00 +/- 0.17 A (1.70..2.36 A) Structure 3 (bb ): 0.76 +/- 0.20 A (0.36..1.08 A) (heavy): 1.83 +/- 0.33 A (1.14..2.38 A) Structure 4 (bb ): 0.87 +/- 0.17 A (0.51..1.17 A) (heavy): 2.12 +/- 0.24 A (1.65..2.68 A) Structure 5 (bb ): 0.81 +/- 0.12 A (0.58..0.99 A) (heavy): 1.87 +/- 0.19 A (1.53..2.25 A) Structure 6 (bb ): 0.71 +/- 0.14 A (0.38..0.94 A) (heavy): 1.78 +/- 0.23 A (1.17..2.23 A) Structure 7 (bb ): 0.85 +/- 0.13 A (0.53..1.06 A) (heavy): 1.94 +/- 0.28 A (1.31..2.33 A) Structure 8 (bb ): 0.84 +/- 0.10 A (0.66..1.03 A) (heavy): 2.03 +/- 0.13 A (1.77..2.29 A) Structure 9 (bb ): 0.93 +/- 0.14 A (0.53..1.17 A) (heavy): 2.02 +/- 0.28 A (1.31..2.55 A) Structure 10 (bb ): 1.07 +/- 0.12 A (0.90..1.32 A) (heavy): 2.24 +/- 0.23 A (1.85..2.68 A) Structure 11 (bb ): 0.77 +/- 0.19 A (0.36..1.11 A) (heavy): 1.93 +/- 0.32 A (1.14..2.46 A) Structure 12 (bb ): 0.92 +/- 0.10 A (0.74..1.07 A) (heavy): 1.93 +/- 0.20 A (1.58..2.21 A) Structure 13 (bb ): 0.89 +/- 0.12 A (0.66..1.15 A) (heavy): 1.86 +/- 0.20 A (1.44..2.27 A) Structure 14 (bb ): 0.86 +/- 0.14 A (0.65..1.18 A) (heavy): 2.03 +/- 0.24 A (1.45..2.37 A) Structure 15 (bb ): 0.88 +/- 0.14 A (0.67..1.32 A) (heavy): 1.97 +/- 0.25 A (1.61..2.56 A) Structure 16 (bb ): 0.82 +/- 0.14 A (0.58..1.13 A) (heavy): 1.91 +/- 0.22 A (1.53..2.29 A) Structure 17 (bb ): 0.75 +/- 0.15 A (0.38..1.00 A) (heavy): 1.76 +/- 0.26 A (1.17..2.23 A) Structure 18 (bb ): 0.97 +/- 0.14 A (0.67..1.22 A) (heavy): 2.11 +/- 0.23 A (1.61..2.46 A) Structure 19 (bb ): 0.81 +/- 0.19 A (0.42..1.18 A) (heavy): 1.94 +/- 0.31 A (1.27..2.41 A) Structure 20 (bb ): 0.80 +/- 0.11 A (0.60..1.08 A) (heavy): 1.86 +/- 0.25 A (1.32..2.31 A) Mean structure (bb ): 0.59 +/- 0.11 A (0.37..0.87 A) (heavy): 1.35 +/- 0.16 A (1.09..1.73 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 6.85 7.12 0.00 0.00 2 ALA : 5.69 5.80 0.93 1.56 3 ASP- : 4.71 5.45 0.90 2.29 4 THR : 4.05 4.62 1.09 2.15 5 GLY : 2.92 2.85 0.34 0.47 6 GLU- : 1.71 1.96 0.28 0.84 7 VAL : 0.99 1.14 0.12 0.30 8 GLN : 0.68 1.05 0.13 0.85 9 PHE : 0.74 2.37 0.17 2.25 10 MET : 0.65 1.05 0.09 0.73 11 LYS+ : 0.55 1.29 0.07 1.19 12 PRO : 0.46 0.55 0.04 0.06 13 PHE : 0.40 1.26 0.12 0.84 14 ILE : 0.38 0.74 0.11 0.51 15 SER : 0.67 0.90 0.05 0.37 16 GLU- : 0.73 1.37 0.03 0.90 17 LYS+ : 0.40 1.02 0.05 0.75 18 SER : 0.32 0.43 0.06 0.11 19 SER : 0.51 0.92 0.10 0.51 20 LYS+ : 0.31 1.17 0.12 0.95 21 SER : 0.25 0.32 0.07 0.23 22 LEU : 0.32 0.62 0.07 0.46 23 GLU- : 0.37 1.03 0.03 0.85 24 ILE : 0.35 0.50 0.03 0.34 25 PRO : 0.38 0.42 0.03 0.05 26 LEU : 0.38 0.70 0.03 0.58 27 GLY : 0.41 0.42 0.03 0.04 28 PHE : 0.44 1.72 0.02 1.46 29 ASN : 0.46 1.18 0.02 1.12 30 GLU- : 0.50 1.34 0.03 1.15 31 TYR : 0.66 1.25 0.07 0.84 32 PHE : 0.60 1.37 0.10 0.89 33 PRO : 0.50 0.53 0.04 0.06 34 ALA : 0.69 0.75 0.03 0.03 35 PRO : 0.74 0.79 0.02 0.04 36 PHE : 0.46 0.96 0.01 0.73 37 PRO : 0.39 0.47 0.02 0.03 38 ILE : 0.38 0.43 0.04 0.10 39 THR : 0.33 0.48 0.04 0.25 40 VAL : 0.34 0.53 0.03 0.33 41 ASP- : 0.37 1.11 0.05 1.03 42 LEU : 0.39 0.94 0.12 0.92 43 LEU : 0.32 0.53 0.06 0.40 44 ASP- : 0.46 1.11 0.09 1.06 45 TYR : 0.82 2.18 0.09 1.84 46 SER : 0.98 1.24 0.36 0.70 47 GLY : 0.92 0.91 0.20 0.19 48 ARG+ : 0.66 1.27 0.07 1.19 49 SER : 0.55 0.65 0.12 0.23 50 TRP : 0.42 0.50 0.09 0.76 51 THR : 0.40 0.60 0.08 0.24 52 VAL : 0.41 0.63 0.07 0.38 53 ARG+ : 0.50 1.42 0.09 1.35 54 MET : 0.39 0.79 0.09 0.75 55 LYS+ : 0.29 1.04 0.06 1.03 56 LYS+ : 0.47 1.22 0.05 1.16 57 ARG+ : 0.70 1.90 0.05 1.47 58 GLY : 0.91 0.91 0.04 0.06 59 GLU- : 0.73 1.28 0.03 1.09 60 LYS+ : 0.52 1.32 0.10 0.95 61 VAL : 0.33 0.48 0.06 0.30 62 PHE : 0.28 1.27 0.04 1.20 63 LEU : 0.30 0.81 0.04 0.78 64 THR : 0.28 0.32 0.05 0.12 65 VAL : 0.31 0.68 0.02 0.53 66 GLY : 0.34 0.34 0.03 0.05 67 TRP : 0.33 0.40 0.02 0.29 68 GLU- : 0.30 0.64 0.02 0.55 69 ASN : 0.34 0.63 0.02 0.43 70 PHE : 0.30 1.77 0.01 1.69 71 VAL : 0.27 0.29 0.01 0.06 72 LYS+ : 0.33 0.96 0.01 0.80 73 ASP- : 0.35 0.80 0.02 0.63 74 ASN : 0.45 0.90 0.02 0.64 75 ASN : 0.42 0.56 0.02 0.17 76 LEU : 0.39 0.63 0.03 0.44 77 GLU- : 0.41 0.93 0.03 0.71 78 ASP- : 0.37 0.97 0.02 0.89 79 GLY : 0.37 0.38 0.03 0.04 80 LYS+ : 0.34 0.97 0.04 0.90 81 TYR : 0.32 1.17 0.08 1.13 82 LEU : 0.45 0.56 0.09 0.28 83 GLN : 0.64 1.20 0.11 0.95 84 PHE : 1.04 3.21 0.16 2.28 85 ILE : 0.73 0.90 0.15 0.51 86 TYR : 1.01 2.91 0.22 2.04 87 ASP- : 1.42 2.75 0.59 1.78 88 ARG+ : 1.11 3.57 0.40 3.49 89 ASP- : 0.74 0.98 0.15 0.71 90 ARG+ : 0.52 1.27 0.05 1.13 91 THR : 0.39 0.47 0.08 0.17 92 PHE : 0.31 1.23 0.05 1.16 93 TYR : 0.30 1.01 0.03 0.95 94 VAL : 0.36 0.56 0.08 0.35 95 ILE : 0.34 0.53 0.05 0.33 96 ILE : 0.32 0.48 0.05 0.30 97 TYR : 0.45 1.10 0.12 1.09 98 GLY : 0.70 1.02 0.30 0.78 99 HIS : 0.96 2.51 0.39 1.93 100 ASN : 1.03 1.45 0.42 1.39 101 MET : 2.38 3.65 0.81 3.01 102 CYS : 4.27 4.79 0.00 0.00