Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 220.52 39 159.0 2.90 134 86.3 0.80 59 1189.7142.29 2 225.29 44 169.1 2.26 147 94.8 0.75 62 1178.5 83.18 3 228.23 41 156.4 3.29 103 68.0 0.77 63 1196.0150.98 4 239.91 46 175.9 2.03 141 85.4 0.73 71 1304.1166.39 5 246.48 47 174.5 3.31 144 90.7 0.71 71 1277.2 91.41 6 248.37 51 182.9 2.70 135 85.1 0.72 65 1242.8120.46 7 254.80 37 167.7 2.25 140 91.3 1.34 67 1393.9141.87 8 255.85 46 168.4 2.25 183 110.1 0.93 68 1379.5155.02 9 257.73 43 166.4 2.26 150 94.7 0.73 63 1471.9144.88 10 262.59 53 179.1 3.18 139 89.5 0.74 64 1272.0129.58 11 263.77 50 182.8 1.99 129 85.8 0.70 61 1346.5162.93 12 263.89 45 168.0 2.21 149 96.1 0.75 76 1607.8142.45 13 265.14 50 180.0 2.19 177 101.2 0.85 63 1340.1163.49 14 265.23 42 165.5 2.38 154 96.4 1.05 71 1524.7135.72 15 265.57 62 187.4 2.40 143 94.8 0.91 70 1324.3150.90 16 266.29 51 184.2 2.30 153 93.5 0.66 66 1363.8144.39 17 271.20 48 175.9 2.24 193 107.9 0.73 61 1325.8138.19 18 272.57 61 188.6 3.07 185 103.9 0.87 68 1285.5 76.98 19 274.50 55 181.3 2.78 120 84.4 0.72 71 1380.7144.94 20 276.54 53 180.8 2.49 171 106.7 0.89 64 1230.4150.12 Ave 256.22 48 174.7 2.52 150 93.3 0.82 66 1331.8136.81 +/- 16.10 6 9.0 0.41 22 9.6 0.15 4 107.9 24.79 Min 220.52 37 156.4 1.99 103 68.0 0.66 59 1178.5 76.98 Max 276.54 62 188.6 3.31 193 110.1 1.34 76 1607.8166.39 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.90 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN ALA 34 - HA PRO 37 3.88 9 1.17 3.29 *++ + + + + ++ # peak 1056 # SUP 1.87 HA ASP- 3 - HN ALA 34 # SUP 0.02 HN ALA 34 - HA ILE 96 # SUP 0.02 Upper HN VAL 40 - HA THR 91 5.25 7 0.85 1.59 + *+ ++ + + # peak 1094 # SUP 1.02 HN VAL 40 - HA LEU 42 # SUP 1.40 Upper HA LEU 42 - HN ASP- 44 4.48 20 1.41 1.86 +++++++++*++++++++++ # peak 1139 # SUP 4.95 HN ASP- 44 - HA THR 91 # SUP 1.02 Upper HE1 TRP 50 - HA ASP- 73 5.21 11 0.94 1.90 +++++ *+++ + + # peak 1180 # SUP 0.75 HB THR 4 - HE1 TRP 50 # SUP 0.76 HA THR 4 - HE1 TRP 50 # SUP 0.76 HA1 GLY 47 - HE1 TRP 50 # SUP 0.24 HA ALA 2 - HE1 TRP 50 # SUP 0.02 HA ILE 38 - HE1 TRP 50 # SUP 0.02 Upper HE3 TRP 67 - HN GLU- 68 5.02 14 1.01 1.42 ++ +++* + +++++++ # peak 1354 # SUP 5.25 HZ2 TRP 50 - HN GLU- 68 # SUP 0.02 Upper HD21 ASN 69 - HA LYS+ 72 5.31 9 0.90 1.75 ++ ++ + +++ * # peak 1380 # SUP 0.53 HA1 GLY 5 - HD21 ASN 69 # SUP 0.31 HB2 SER 46 - HD21 ASN 69 # SUP 0.02 HA SER 15 - HD21 ASN 69 # SUP 0.02 Upper QB ALA 34 - HB2 PRO 37 4.24 10 0.92 2.03 + + ++++ ++ *+ # peak 1479 # SUP 3.83 Upper QD2 LEU 63 - HA THR 64 3.97 6 0.71 1.21 + + *+ + + # peak 1767 # SUP 3.83 QD2 LEU 22 - HA THR 64 # SUP 3.17 HA LYS+ 55 - QD2 LEU 63 # SUP 4.12 QD2 LEU 22 - HA ILE 85 # SUP 0.49 QD2 LEU 22 - HA LYS+ 55 # SUP 0.60 Upper HB3 LYS+ 17 - HB3 PHE 28 4.37 7 0.82 2.03 + + ++++* # peak 1903 # SUP 0.61 HB2 TYR 81 - HG LEU 82 # SUP 4.06 HB3 PHE 28 - HD2 LYS+ 55 # SUP 0.02 HB3 PHE 28 - HG LEU 82 # SUP 0.02 HB3 PHE 28 - HB ILE 95 # SUP 0.02 HB3 PHE 28 - HG3 ARG+ 53 # SUP 0.02 HB3 LYS+ 20 - HB3 PHE 28 # SUP 0.02 HB3 PHE 28 - HG LEU 42 # SUP 0.02 HB3 PHE 28 - HG2 ARG+ 53 # SUP 0.02 HB2 ASP- 73 - HG LEU 82 # SUP 0.02 Upper HN PHE 36 - HB2 PRO 37 4.04 19 1.28 1.79 +++++++++++++++++*+ # peak 1953 # SUP 4.03 Upper QB PHE 32 - HD2 PRO 35 4.05 10 0.83 1.70 +++ + +++ + + * # peak 1964 # SUP 4.83 Upper QB PHE 32 - HA ALA 34 4.51 15 1.30 2.20 +++++ ++++++++* + # peak 1995 # SUP 3.76 QB PHE 32 - HA ARG+ 53 # SUP 0.57 HA LYS+ 20 - QB PHE 32 # SUP 0.02 Upper HA PRO 33 - HN THR 39 4.29 15 1.33 2.90 *+++++ +++ +++ +++ # peak 2000 # SUP 2.50 HN TYR 31 - HA PRO 33 # SUP 1.61 Upper HB2 PRO 33 - HN THR 39 4.70 11 1.00 2.41 * + + ++ +++ ++ + # peak 2004 # SUP 5.55 HN TYR 31 - HB2 PRO 33 # SUP 0.90 HN GLU- 30 - HB2 PRO 33 # SUP 0.10 Upper HG2 PRO 33 - HD2 PRO 35 3.51 6 0.66 2.49 + + + + +* # peak 2020 # SUP 4.93 Upper QE PHE 32 - HD2 PRO 33 4.66 8 0.73 1.81 +++* ++ + + # peak 2030 # SUP 4.41 Upper QG2 ILE 38 - HA THR 39 4.42 9 0.59 1.21 + +++ ++ * + + # peak 2067 # SUP 4.74 QG2 ILE 38 - HA ARG+ 90 # SUP 0.48 QG2 ILE 38 - HA PHE 62 # SUP 0.54 Upper QD1 LEU 42 - QD2 LEU 43 3.39 7 0.74 1.27 +* + + + ++ # peak 2165 # SUP 5.85 QG2 VAL 40 - QD1 LEU 42 # SUP 1.42 QD1 LEU 42 - QD1 ILE 95 # SUP 1.01 Upper QD2 LEU 42 - QE TYR 45 3.54 7 0.80 2.24 ++ + + ++ * # peak 2201 # SUP 0.75 Upper QD1 LEU 43 - HN ASP- 44 3.80 10 0.72 1.14 +++* + + +++ + # peak 2251 # SUP 6.82 QD1 LEU 43 - HN ASP- 87 # SUP 0.34 QD1 LEU 43 - HN ARG+ 48 # SUP 0.80 Upper HG LEU 43 - HN ASP- 44 4.53 8 0.71 1.24 +++ +* + + + # peak 2261 # SUP 6.75 HG LEU 43 - HN ASP- 87 # SUP 0.35 HG LEU 43 - HN ARG+ 48 # SUP 0.33 Upper QB SER 49 - HB3 TRP 50 3.72 20 1.24 1.86 ++++++++++++++++*+++ # peak 2330 # SUP 3.52 Upper HA TRP 50 - QG2 VAL 52 4.12 6 0.64 1.46 * +++ + + # peak 2396 # SUP 1.83 QG2 VAL 52 - HA THR 64 # SUP 1.86 QG2 VAL 52 - HA TYR 81 # SUP 0.13 Upper QG1 VAL 52 - HA THR 64 3.87 13 0.97 1.74 +++ + ++ + ++ ++*+ # peak 2397 # SUP 4.03 QG1 VAL 52 - HA LYS+ 55 # SUP 0.27 QG1 VAL 52 - HA ILE 85 # SUP 0.02 Upper QG2 VAL 61 - QD PHE 62 3.34 8 0.82 1.38 ++ ++ + * ++ # peak 2628 # SUP 3.52 Upper HA LEU 63 - HA VAL 65 4.28 20 1.94 2.40 ++++*+++++++++++++++ # peak 2704 # SUP 0.93 HA PHE 9 - HA VAL 65 # SUP 0.02 HA VAL 65 - HA VAL 94 # SUP 0.02 Upper HA THR 64 - QG2 VAL 65 4.02 14 1.02 1.54 ++++ +++++++ + *+ # peak 2711 # SUP 3.91 HA LYS+ 55 - QG2 VAL 65 # SUP 0.24 Upper QG1 VAL 65 - HN GLU- 68 4.31 9 0.89 1.38 + * ++++ + ++ # peak 2719 # SUP 1.97 QG1 VAL 65 - HN TYR 97 # SUP 0.02 Upper QG2 VAL 65 - HN GLU- 68 3.54 13 1.08 1.57 *+ + ++++ + +++ ++ # peak 2722 # SUP 2.48 Upper HD22 ASN 69 - QG2 VAL 71 3.40 10 1.13 2.40 ++ + + + * ++++ # peak 2797 # SUP 0.66 HN LYS+ 17 - QG2 VAL 71 # SUP 0.13 Upper QD1 LEU 82 - HA GLN 83 4.27 9 0.73 1.57 + ++++ *+ ++ # peak 2957 # SUP 3.42 HA LYS+ 11 - QD1 LEU 82 # SUP 2.82 HA VAL 40 - QD1 LEU 82 # SUP 0.11 Upper HA LYS+ 55 - HG3 LYS+ 56 4.23 6 0.46 1.44 + ++ +* + # peak 2966 # SUP 7.72 HG3 LYS+ 56 - HA THR 64 # SUP 0.67 QD2 LEU 82 - HA ILE 85 # SUP 0.02 Upper QD2 LEU 82 - HA GLN 83 3.24 12 1.12 1.95 ++++ + + + ++++ * # peak 2967 # SUP 5.04 HA LYS+ 11 - QD2 LEU 82 # SUP 2.59 HA VAL 40 - QD2 LEU 82 # SUP 0.02 Upper QB PHE 32 - HG2 PRO 33 4.20 8 0.72 1.99 ++++* + + + # peak 3290 # SUP 5.01 Upper HG3 PRO 33 - HA LYS+ 55 4.40 11 0.94 2.01 ++++*+ + + + ++ # peak 3291 # SUP 3.96 HG3 PRO 33 - HA ALA 34 # SUP 3.56 HG3 PRO 33 - HA ARG+ 53 # SUP 1.16 HG3 PRO 33 - HA ILE 85 # SUP 0.48 HG3 PRO 33 - HA THR 64 # SUP 0.25 Upper HA PHE 32 - HG3 PRO 33 4.66 7 0.45 1.34 + + + * + ++ # peak 3292 # SUP 5.45 Upper HG2 PRO 33 - QG PRO 35 3.04 8 0.66 2.07 + + ++ + ++ * # peak 3294 # SUP 6.70 QG PRO 35 - HB2 ARG+ 53 # SUP 0.28 QG PRO 35 - HG3 MET 54 # SUP 0.26 QG PRO 35 - HB ILE 38 # SUP 0.23 Upper QG PRO 35 - HA PRO 37 4.13 16 1.79 3.31 ++++*++ +++++++ ++ # peak 3297 # SUP 0.88 QG PRO 35 - HA ARG+ 53 # SUP 0.02 Upper HE3 TRP 67 - QD2 LEU 82 3.82 10 0.94 1.79 + +++ *++ +++ # peak 1586 # SUP 3.13 HN PHE 70 - QD2 LEU 82 # SUP 1.22 HE3 TRP 67 - HN TYR 86 # SUP 0.97 QE PHE 32 - HN TYR 86 # SUP 0.02 HZ2 TRP 50 - HN TYR 86 # SUP 0.02 HN TYR 86 - HE ARG+ 90 # SUP 0.02 HN TYR 86 - HD2 HIS 99 # SUP 0.02 Upper QD1 LEU 82 - HD2 HIS 99 3.40 6 0.51 1.58 + + ++ + * # peak 1604 # SUP 0.72 HE3 TRP 67 - QD1 LEU 82 # SUP 2.39 QE PHE 32 - QD1 LEU 82 # SUP 0.02 HN LYS+ 17 - QD1 LEU 82 # SUP 0.02 HZ2 TRP 50 - QD1 LEU 82 # SUP 0.02 QG2 VAL 7 - HN ASP- 87 # SUP 2.11 HN ASP- 87 - QG2 ILE 95 # SUP 0.02 Upper HN LEU 76 - HG LEU 82 4.35 12 0.92 1.64 ++ +++++ ++++* # peak 2367 # SUP 0.67 HG LEU 42 - HN LEU 76 # SUP 1.20 HB3 LYS+ 17 - HN LEU 76 # SUP 0.34 HB3 LYS+ 20 - HN LEU 76 # SUP 0.02 HN LEU 76 - HB ILE 95 # SUP 0.02 HN VAL 40 - HA VAL 52 # SUP 3.86 Upper HN PHE 13 - QD2 LEU 82 3.83 7 0.70 1.57 *+ + + ++ + # peak 1043 # SUP 3.58 HN MET 10 - QD2 LEU 82 # SUP 1.96 HG3 LYS+ 56 - HN THR 64 # SUP 2.28 HA PRO 25 - HN PHE 32 # SUP 1.15 HA LEU 26 - HN PHE 32 # SUP 0.38 QB SER 19 - HN PHE 32 # SUP 0.02 HN PHE 32 - HA ILE 95 # SUP 0.02 HA SER 19 - HN PHE 32 # SUP 0.02 HN PHE 32 - HB THR 39 # SUP 0.02 HA GLU- 16 - HN PHE 32 # SUP 0.02 Upper HB3 LEU 42 - HN TYR 93 3.78 10 0.86 1.70 ++ + * + + ++++ # peak 1065 # SUP 4.58 QG2 THR 39 - HN TYR 93 # SUP 0.02 QE MET 54 - HN TYR 93 # SUP 0.02 QG2 THR 4 - HN TYR 93 # SUP 0.02 QB PHE 32 - HN PHE 36 # SUP 1.45 HB2 PHE 9 - HN PHE 36 # SUP 0.45 HN PHE 36 - HB2 PHE 92 # SUP 0.02 Upper QD1 LEU 42 - QD1 LEU 76 2.49 7 0.78 1.57 ++ + + + + * # peak 2243 # SUP 2.42 QD1 LEU 42 - QD2 LEU 76 # SUP 1.18 QD1 LEU 43 - QG2 VAL 52 # SUP 1.34 QD1 LEU 43 - HB3 ARG+ 48 # SUP 0.33 QD1 LEU 43 - QD2 LEU 82 # SUP 0.40 QD1 LEU 43 - HG3 LYS+ 56 # SUP 0.57 QD1 LEU 43 - QG2 ILE 85 # SUP 0.02 Upper QG2 VAL 7 - HE3 TRP 67 3.41 8 0.70 1.86 ++ + + + * + + # peak 1066 # SUP 2.96 QG2 VAL 7 - HE ARG+ 90 # SUP 2.36 QG2 VAL 7 - HN PHE 70 # SUP 0.44 QG2 VAL 7 - QD TYR 97 # SUP 1.32 QG2 VAL 7 - HZ2 TRP 50 # SUP 0.38 HN PHE 36 - QE LYS+ 55 # SUP 0.75 HN PHE 36 - HB2 ASP- 89 # SUP 0.39 HN PHE 36 - HD3 ARG+ 88 # SUP 0.11 HB3 PHE 9 - HN PHE 36 # SUP 0.02 HN PHE 36 - HE3 LYS+ 60 # SUP 0.02 QE LYS+ 17 - HN PHE 36 # SUP 0.02 QB ASN 29 - HN PHE 36 # SUP 0.02 Upper QG2 VAL 52 - QD1 LEU 82 3.25 6 0.72 1.93 ++* + + + # peak 254 # SUP 0.42 QG2 VAL 52 - HB3 LEU 63 # SUP 2.32 QG2 VAL 52 - HB3 LEU 82 # SUP 0.02 QD PHE 36 - QE MET 54 # SUP 1.64 QD PHE 36 - HD3 LYS+ 56 # SUP 1.66 Upper HA PRO 33 - HN ILE 38 3.52 7 0.66 1.49 ++ ++ + + * # peak 1590 # SUP 3.42 HN GLU- 6 - HA PRO 33 # SUP 0.02 HN SER 21 - HA PRO 33 # SUP 0.02 HB2 PHE 9 - HN TYR 86 # SUP 0.91 HB3 TRP 67 - HN TYR 86 # SUP 0.72 Upper HB2 PRO 33 - HA ILE 38 3.84 17 1.39 2.51 +++++++ +++++++*++ # peak 1048 # SUP 3.91 HB3 PRO 25 - HN PHE 32 # SUP 2.08 HN PHE 32 - HB VAL 61 # SUP 0.49 HN PHE 32 - HD2 LYS+ 55 # SUP 0.43 HN PHE 32 - HB2 LYS+ 55 # SUP 0.02 HN PHE 32 - HG3 ARG+ 53 # SUP 0.08 HN PHE 32 - HB ILE 95 # SUP 0.02 HB ILE 14 - HN PHE 32 # SUP 0.02 HN PHE 32 - HG12 ILE 38 # SUP 0.02 HB3 LYS+ 20 - HN PHE 32 # SUP 0.02 Upper HG LEU 42 - QD1 LEU 76 3.65 7 0.62 1.57 + + * ++ ++ # peak 2651 # SUP 2.05 QE MET 10 - QD1 LEU 76 # SUP 0.69 HB3 LYS+ 11 - QD1 LEU 76 # SUP 0.30 HG3 PRO 33 - QD1 LEU 76 # SUP 0.12 HD3 PRO 25 - QD1 LEU 76 # SUP 0.02 HB ILE 24 - QD1 LEU 76 # SUP 0.02 HB3 PRO 33 - QD1 LEU 76 # SUP 0.12 QD1 LEU 76 - HB3 ARG+ 90 # SUP 0.02 HD2 LYS+ 55 - HA PHE 62 # SUP 0.36 HG2 ARG+ 53 - HA PHE 62 # SUP 0.53 HG3 ARG+ 53 - HA PHE 62 # SUP 0.53 HB3 LYS+ 17 - HA PHE 62 # SUP 0.02 HB3 LYS+ 20 - HA PHE 62 # SUP 0.09 HG LEU 42 - HA PHE 62 # SUP 0.02 HA PHE 62 - HG LEU 82 # SUP 0.02 HG3 ARG+ 53 - HA ARG+ 90 # SUP 0.02 HG2 ARG+ 53 - HA ARG+ 90 # SUP 0.02 HG LEU 42 - HA ARG+ 90 # SUP 0.02 HD2 LYS+ 55 - HA ARG+ 90 # SUP 0.02 Upper HA GLU- 16 - QD1 LEU 26 3.93 16 1.42 3.07 + + ++++++ +++++*++ # peak 2732 # SUP 2.38 HA GLU- 16 - QD2 LEU 26 # SUP 0.75 QG1 VAL 7 - QB GLU- 68 # SUP 3.71 Upper HA GLU- 16 - QD1 LEU 26 3.20 11 1.00 1.96 ++ +++ + + + *+ + # peak 2557 # SUP 2.38 HA GLU- 16 - QD2 LEU 26 # SUP 0.75 HE3 LYS+ 56 - QG2 THR 64 # SUP 1.56 QD1 ILE 38 - HE3 LYS+ 56 # SUP 1.16 QG1 VAL 40 - HE3 LYS+ 56 # SUP 0.89 HE3 LYS+ 56 - QG2 ILE 85 # SUP 0.02 Upper HN VAL 7 - HE3 TRP 67 3.57 7 0.63 1.60 + + ++*+ + # peak 1525 # SUP 3.63 HN VAL 7 - HZ2 TRP 50 # SUP 0.08 HN VAL 7 - QE PHE 32 # SUP 0.02 HN VAL 7 - HD2 HIS 99 # SUP 0.02 QB GLU- 6 - QG2 VAL 52 # SUP 2.94 QB GLU- 6 - QD2 LEU 82 # SUP 0.97 QB GLU- 6 - QG2 ILE 14 # SUP 1.06 QB GLU- 6 - HB3 ARG+ 48 # SUP 0.02 QB GLU- 6 - HG3 LYS+ 56 # SUP 0.02 Upper HN VAL 7 - HZ2 TRP 67 3.46 7 0.70 2.38 ++ + + + * + # peak 1524 # SUP 2.83 HN VAL 7 - HD1 TRP 50 # SUP 1.00 HN VAL 7 - HN PHE 32 # SUP 0.11 HN VAL 7 - QD PHE 92 # SUP 0.02 QG GLU- 6 - QG2 VAL 52 # SUP 3.10 QG GLU- 6 - QG2 ILE 14 # SUP 0.82 QG GLU- 6 - QD2 LEU 82 # SUP 0.71 QG GLU- 6 - HB3 ARG+ 48 # SUP 0.02 Upper QE PHE 9 - HN PHE 84 3.38 7 0.84 2.06 ++* ++ + + # peak 1524 # SUP 3.49 QG GLU- 6 - QG2 VAL 52 # SUP 3.10 QG GLU- 6 - QG2 ILE 14 # SUP 0.82 QG GLU- 6 - QD2 LEU 82 # SUP 0.71 QG GLU- 6 - HB3 ARG+ 48 # SUP 0.02 Angle PSI VAL 7 141.00 161.00 15 14.43 45.41 + +++++++++ *+ +++ Angle PHI GLN 8 224.00 260.00 12 11.35 31.86 + +++ + +++ ++ +* Angle PSI GLN 8 146.00 172.00 13 11.46 31.87 ++ ++ *+ +++++++ Angle PHI PHE 9 190.00 234.00 16 13.00 39.62 +++++ + +++++++++* Angle PSI PHE 9 150.00 170.00 10 5.47 13.74 ++ +++ + +++* Angle PHI MET 10 222.00 256.00 10 11.12 52.78 + +++ *+ +++ + Angle PSI MET 10 134.00 158.00 15 11.76 32.04 + + +++++*++ +++++ Angle PHI LYS+ 11 206.00 236.00 12 7.84 26.54 ++ +++ + ++ +*+ + Angle PSI PRO 12 134.00 146.00 10 6.87 21.45 + + + * ++ ++ ++ Angle PHI PHE 13 227.00 293.00 18 15.26 30.84 *+++++++ +++++++ +++ Angle PSI PHE 13 119.00 139.00 10 5.52 13.46 *+ ++ +++ + ++ Angle PHI ILE 14 232.00 270.00 8 4.72 16.55 *+ + ++++ + Angle PHI GLU- 16 277.00 299.00 10 7.12 22.77 +++* +++ + ++ Angle PHI LYS+ 17 250.00 290.00 19 17.80 30.66 ++++*++++++++++++++ Angle PSI LYS+ 17 320.00 0.00 9 5.62 20.64 +++ +* + + ++ Angle PHI SER 19 286.00 306.00 7 5.12 15.37 + * ++ + + + Angle PHI SER 21 200.00 268.00 6 3.49 16.56 +++ + + * Angle PSI SER 21 142.00 168.00 10 11.07 39.56 + ++ +*+ ++ + + Angle PHI LEU 22 221.00 273.00 12 10.15 32.21 * ++ ++++++ +++ Angle PHI GLU- 23 242.00 288.00 6 3.37 17.10 +++ + * + Angle PSI GLU- 23 109.00 131.00 6 3.27 18.20 + + + *+ + Angle PHI ILE 24 247.00 301.00 13 6.89 19.70 + ++ ++ ++ +*+++ + Angle PSI ILE 24 110.00 132.00 17 17.05 49.94 ++++ ++ ++++ *++++++ Angle PSI PRO 25 134.00 158.00 15 8.60 25.79 + ++++ + * ++ ++++++ Angle PSI LEU 26 313.00 337.00 12 6.72 19.17 ++ + + ++++ *+ ++ Angle PHI GLY 27 283.00 303.00 9 5.40 18.29 ++ + ++ + * ++ Angle PSI GLY 27 324.00 350.00 6 3.28 14.18 ++ + + * + Angle PHI PHE 28 272.00 306.00 9 6.33 21.49 ++ + ++* ++ + Angle PSI PHE 28 309.00 339.00 8 4.10 18.05 + ++ ++ + * + Angle PHI ASN 29 284.00 304.00 11 7.27 27.31 +++++ +* ++ + + Angle PSI ASN 29 314.00 336.00 9 7.18 18.48 + ++ + ++ +* + Angle PSI GLU- 30 314.00 348.00 13 16.99 41.66 +++++ +++ +++ + * Angle PHI TYR 31 253.00 291.00 10 10.02 37.37 ++ + +++ *+ ++ Angle PSI TYR 31 333.00 9.00 9 7.30 29.17 + + + + +*+ + + Angle PSI PRO 33 137.00 161.00 19 47.96 76.62 ++++++++++*++++ ++++ Angle PHI ALA 34 211.00 263.00 10 44.06 104.71 + + ++++ +* ++ Angle PSI ALA 34 132.00 160.00 20 109.58 163.49 ++++++++++++*+++++++ Angle PSI PRO 35 131.00 155.00 20 116.78 166.39 +++*++++++++++++++++ Angle PHI PHE 36 224.00 290.00 18 39.68 67.54 +*+++++++++++++ +++ Angle PSI PHE 36 109.00 147.00 20 63.87 155.02 +++++++*++++++++++++ Angle PSI PRO 37 137.00 159.00 12 14.96 65.84 ++ ++ *+ + ++++ + Angle PHI THR 39 206.00 248.00 14 14.37 46.05 *+ ++ ++++++ + + ++ Angle PSI THR 39 152.00 178.00 9 7.74 29.51 +++ ++ +*++ Angle PHI VAL 40 212.00 240.00 11 8.13 38.13 ++++ +++ + + *+ Angle PSI VAL 40 140.00 162.00 9 4.61 20.85 *++ + ++ ++ + Angle PHI ASP- 41 218.00 250.00 11 9.19 25.88 +++++ + +*++ + Angle PSI ASP- 41 126.00 160.00 6 3.70 21.15 + *+ + + + Angle PHI LEU 42 218.00 250.00 11 5.57 13.17 + +++ + ++*+++ Angle PSI LEU 42 121.00 157.00 8 4.29 20.88 +++ + +* ++ Angle PHI LEU 43 234.00 258.00 9 7.18 31.29 ++ + *+ + +++ Angle PSI LEU 43 139.00 169.00 14 12.45 29.66 ++++ ++++ + + + ++ * Angle PHI ASP- 44 208.00 246.00 17 14.97 34.49 ++++++++++ *+++ +++ Angle PSI ASP- 44 137.00 167.00 10 7.01 24.38 + +++ * + + +++ Angle PSI SER 49 137.00 161.00 7 4.08 17.22 + + *++++ Angle PSI TRP 50 116.00 142.00 8 5.62 18.32 + + + +++ + * Angle PHI THR 51 246.00 274.00 17 11.12 18.67 *++++++++++++ +++ + Angle PSI THR 51 115.00 135.00 9 4.91 18.55 +* + +++++ + Angle PHI VAL 52 235.00 257.00 7 4.28 18.51 +* + + +++ Angle PSI VAL 52 119.00 155.00 9 5.19 12.78 ++ + +*+ + ++ Angle PHI ARG+ 53 211.00 257.00 9 7.22 39.74 + + +++ + + *+ Angle PSI ARG+ 53 121.00 153.00 6 3.20 16.31 + +* + ++ Angle PHI MET 54 223.00 249.00 13 10.90 29.41 +++*+ ++ ++ + + ++ Angle PSI LYS+ 55 126.00 160.00 7 7.61 56.01 + + * +++ + Angle PHI LYS+ 56 241.00 267.00 11 7.35 26.42 ++ ++++* + + + + Angle PSI ARG+ 57 99.00 131.00 15 8.02 22.72 +++ + ++*+++ + ++++ Angle PHI GLU- 59 249.00 269.00 13 8.20 19.87 ++++*+ + ++ ++++ Angle PSI GLU- 59 320.00 2.00 10 6.39 20.14 +++++++++ * Angle PSI VAL 61 122.00 148.00 8 4.14 16.67 * + + ++ +++ Angle PHI PHE 62 219.00 251.00 11 8.50 30.71 ++++++ + *+ ++ Angle PSI PHE 62 133.00 161.00 10 6.48 21.49 +++ *+ ++++ + Angle PHI LEU 63 258.00 278.00 8 6.51 25.31 + + ++ + * ++ Angle PSI LEU 63 104.00 142.00 15 11.31 25.65 +++++ +++ + ++++* + Angle PHI VAL 65 277.00 303.00 19 14.72 27.95 +++++++++ *+++++++++ Angle PSI VAL 65 123.00 143.00 7 5.54 23.38 + + + ++ +* Angle PHI TRP 67 288.00 308.00 13 10.03 25.79 +++ ++++* + + + ++ Angle PHI GLU- 68 287.00 307.00 9 4.70 14.96 + +* ++ + + + + Angle PSI GLU- 68 313.00 333.00 10 7.07 21.48 + ++ +*+ + ++ + Angle PHI ASN 69 283.00 303.00 7 4.46 25.42 + + * ++ ++ Angle PSI ASN 69 310.00 330.00 13 13.91 36.18 ++ *++++ +++ ++ + Angle PHI VAL 71 289.00 309.00 6 2.98 10.87 + + + +* + Angle PHI LYS+ 72 290.00 310.00 10 6.11 15.78 ++ + + + *+ +++ Angle PSI LYS+ 72 312.00 332.00 9 4.44 11.27 ++++ ++ + *+ Angle PHI ASP- 73 283.00 303.00 9 5.66 22.08 ++ ++ *++ + + Angle PSI ASP- 73 321.00 341.00 12 5.62 12.07 ++++ + ++* ++ + + Angle PSI ASN 74 340.00 14.00 7 4.68 17.90 + ++ ++ + * Angle PHI LEU 76 50.00 70.00 7 4.32 15.53 +++ * + + + Angle PSI GLU- 77 150.00 170.00 6 3.06 12.75 + + + + +* Angle PHI ASP- 78 273.00 307.00 17 9.63 18.07 ++++* +++++++ ++++ + Angle PSI LYS+ 80 135.00 163.00 16 11.08 25.66 ++ +*+ ++++ +++++++ Angle PSI TYR 81 130.00 158.00 9 4.62 12.13 +++ + + ++*+ Angle PHI LEU 82 225.00 249.00 7 4.28 20.83 ++ ++ ++ * Angle PSI LEU 82 123.00 155.00 13 8.48 17.84 ++++++ + +*++ ++ Angle PHI GLN 83 212.00 248.00 7 4.23 16.68 +++ + + *+ Angle PSI GLN 83 125.00 145.00 10 6.05 14.53 + +* + + ++ + ++ Angle PHI PHE 84 232.00 258.00 7 4.82 30.65 + +++ + + * Angle PSI PHE 84 118.00 138.00 9 7.51 33.84 +++ + +*+++ Angle PHI ILE 85 234.00 262.00 9 5.72 25.89 ++*+ + + + ++ Angle PSI ILE 85 116.00 136.00 15 10.51 32.33 ++*+ + ++++ + +++++ Angle PHI TYR 86 233.00 253.00 7 4.35 28.31 ++ * + ++ + Angle PHI ARG+ 90 224.00 264.00 6 4.01 17.06 + * +++ + Angle PSI ARG+ 90 109.00 147.00 20 26.68 41.71 +++++++++++*++++++++ Angle PHI THR 91 224.00 256.00 19 20.72 46.45 +++++ +++++++++++*++ Angle PSI THR 91 118.00 140.00 15 10.36 39.45 ++++++++++ ++ *+ + Angle PHI PHE 92 232.00 254.00 8 5.95 24.58 + + ++ +*+ + Angle PSI PHE 92 123.00 155.00 6 5.35 29.89 * +++ + + Angle PHI TYR 93 236.00 268.00 10 9.07 35.77 ++ *+ + ++ + + + Angle PSI TYR 93 114.00 136.00 13 7.53 18.44 ++ ++ ++ + *+ ++ ++ Angle PHI VAL 94 223.00 261.00 6 3.59 17.77 + + ++ * + Angle PSI ILE 95 117.00 143.00 7 4.29 17.32 +++ * + + + Angle PHI ILE 96 242.00 266.00 7 4.30 13.25 + + ++ *+ + 54 violated distance constraints. 110 violated angle constraints. RMSDs for residues 5..95: Average backbone RMSD to mean : 2.36 +/- 0.56 A (1.71..3.53 A) Average heavy atom RMSD to mean : 2.92 +/- 0.49 A (2.19..3.93 A)