Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 253.12 105 195.4 2.23 143 83.6 0.71 57 1268.1133.69 2 256.37 103 192.7 2.07 146 89.2 0.74 57 1265.3137.28 3 258.65 123 197.0 2.23 152 89.7 0.88 56 1278.3128.94 4 259.78 117 195.4 2.12 146 87.2 0.85 58 1324.3130.54 5 260.95 116 198.9 2.25 145 83.7 0.71 64 1326.9132.71 6 261.73 116 197.7 2.27 159 86.3 0.73 61 1260.6132.43 7 262.83 116 202.1 2.27 139 86.4 0.80 68 1307.4130.35 8 263.33 113 198.8 2.22 157 90.6 0.77 57 1204.1134.17 9 263.92 121 203.9 2.02 160 89.9 0.81 56 1259.6130.05 10 265.74 120 198.5 1.90 148 90.1 0.87 55 1297.8129.49 11 266.48 121 200.5 2.23 153 92.6 0.97 60 1263.4134.93 12 266.84 114 202.1 2.18 147 91.7 0.75 54 1286.6135.96 13 268.20 120 200.5 2.08 157 92.0 0.91 61 1330.0130.24 14 268.63 123 205.8 2.03 164 95.1 0.79 57 1258.2130.18 15 268.67 119 203.1 2.23 146 88.5 0.70 63 1357.4135.54 16 268.76 129 199.4 2.07 135 87.6 0.71 65 1349.8136.91 17 268.92 120 199.4 2.02 150 92.0 0.77 59 1339.8130.22 18 268.97 119 199.6 2.84 144 89.8 0.71 60 1302.9134.76 19 269.03 132 207.7 2.08 151 92.4 0.78 59 1268.9130.30 20 269.40 127 210.4 2.11 147 89.4 0.80 61 1266.9129.74 Ave 264.52 119 200.5 2.17 149 89.4 0.79 59 1290.8132.42 +/- 4.68 7 4.2 0.18 7 2.9 0.07 3 37.7 2.67 Min 253.12 103 192.7 1.90 135 83.6 0.70 54 1204.1128.94 Max 269.40 132 210.4 2.84 164 95.1 0.97 68 1357.4137.28 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.60 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN VAL 7 - QG2 ILE 85 4.57 7 0.49 0.81 + + * + + + + # peak 699 # SUP 4.50 Upper HN GLN 8 - QG2 ILE 85 5.32 7 0.50 0.99 + ++ +*++ # peak 719 # SUP 6.78 Upper HN PHE 9 - QE LYS+ 11 4.77 7 0.48 1.03 ++ ++ + + * # peak 745 # SUP 1.49 Upper HN LYS+ 20 - HG3 LYS+ 72 4.11 8 0.57 1.03 + + +++ ++ * # peak 912 # SUP 1.64 HG3 LYS+ 17 - HN LYS+ 20 # SUP 1.47 Upper HN SER 21 - HG3 LYS+ 72 4.63 11 0.62 1.01 +++*++ +++ ++ # peak 928 # SUP 2.08 HN SER 21 - HB2 LEU 63 # SUP 1.70 HN SER 21 - HB3 GLU- 23 # SUP 0.20 Upper HN LEU 22 - QG2 THR 64 4.65 20 0.90 1.12 +*++++++++++++++++++ # peak 947 # SUP 2.65 Upper HN GLU- 23 - QD1 LEU 82 4.59 15 0.77 1.14 ++ +++ ++++*++ + ++ # peak 962 # SUP 1.62 HN GLU- 23 - HB3 LEU 82 # SUP 0.72 Upper HD3 PRO 25 - HN LEU 26 4.35 20 0.87 1.09 ++++++++++++++++++*+ # peak 983 # SUP 4.43 HB ILE 24 - HN LEU 26 # SUP 0.88 Upper HN PHE 32 - HB VAL 61 4.78 20 1.17 1.65 ++++++++++*+++++++++ # peak 1048 # SUP 0.67 HN PHE 32 - HG12 ILE 38 # SUP 0.53 HB3 PRO 25 - HN PHE 32 # SUP 0.49 HN PHE 32 - HG3 ARG+ 53 # SUP 0.12 Upper QB PHE 32 - HN PHE 36 3.67 14 0.65 1.01 +++++ ++* +++ + ++ # peak 1065 # SUP 1.46 Upper HN PHE 36 - HB2 PRO 37 4.36 20 0.91 1.00 +*++++++++++++++++++ # peak 1067 # SUP 3.89 Upper HN THR 39 - HE ARG+ 90 5.26 11 0.74 1.18 ++ ++ ++*++ + + # peak 1082 # SUP 1.26 Upper HN VAL 40 - HA THR 91 4.98 7 0.41 0.79 ++ + * + ++ # peak 1094 # SUP 1.05 HN VAL 40 - HA LEU 42 # SUP 0.94 Upper HN VAL 40 - HB2 ARG+ 53 4.74 9 0.57 0.86 + + +* ++ +++ # peak 1100 # SUP 4.16 HB ILE 38 - HN VAL 40 # SUP 2.80 HN VAL 40 - HB VAL 52 # SUP 2.47 HN VAL 40 - HG3 MET 54 # SUP 2.77 HG2 PRO 33 - HN VAL 40 # SUP 0.75 Upper HN LEU 43 - QG2 VAL 52 4.50 13 0.68 1.04 ++ ++ + + + +++* ++ # peak 1129 # SUP 1.19 HN LEU 43 - QD2 LEU 82 # SUP 0.34 Upper HA SER 49 - HN THR 51 5.07 18 0.79 1.13 ++++++++ +++*++++++ # peak 1168 # SUP 2.24 Upper HE1 TRP 50 - HA ASP- 73 4.95 8 0.56 0.86 ++* + + + + + # peak 1180 # SUP 0.75 Upper HN VAL 40 - HN MET 54 5.11 9 0.55 1.12 ++ + ++* + ++ # peak 1198 # SUP 2.23 Upper HA VAL 52 - HN MET 54 4.53 20 1.05 1.18 +++++++++++++*++++++ # peak 1200 # SUP 1.68 HA THR 39 - HN MET 54 # SUP 0.94 HN MET 54 - HA PHE 62 # SUP 0.30 Upper HA PRO 33 - HN MET 54 5.01 17 0.70 1.06 * ++++++++++++++ + + # peak 1202 # SUP 2.12 Upper HB2 PRO 33 - HN LYS+ 55 5.08 20 1.23 1.64 +++*++++++++++++++++ # peak 1217 # SUP 1.19 Upper HN ARG+ 57 - HA LYS+ 60 4.27 7 0.51 0.70 + + +*++ + # peak 1242 # SUP 1.84 HN GLY 58 - HA LYS+ 60 # SUP 0.72 Upper QD LYS+ 60 - HN PHE 62 4.53 8 0.49 0.94 + ++* + + ++ # peak 1261 # SUP 2.80 HD3 LYS+ 55 - HN PHE 62 # SUP 2.19 HB2 GLU- 23 - HN PHE 62 # SUP 1.95 Upper HD3 LYS+ 56 - HN VAL 61 5.14 17 0.77 1.12 *++++ +++++ +++ ++++ # peak 1269 # SUP 1.19 Upper HN LYS+ 17 - HE1 TRP 67 4.52 13 0.81 1.46 + +++++ + ++++*+ # peak 1340 # SUP 2.49 Upper HB2 GLU- 23 - HE1 TRP 67 5.46 7 0.51 0.97 ++ + + ++ * # peak 1347 # SUP 0.78 HB ILE 14 - HE1 TRP 67 # SUP 0.02 Upper HE3 TRP 67 - HN GLU- 68 4.77 20 1.29 1.56 ++*+++++++++++++++++ # peak 1354 # SUP 5.25 Upper HD21 ASN 69 - HA LYS+ 72 5.04 18 0.89 1.43 +++++++++*+ +++++ ++ # peak 1380 # SUP 0.49 Upper HN LEU 76 - HG LEU 82 5.12 16 0.90 1.32 + *++++++++++ ++++ # peak 1482 # SUP 0.75 HG LEU 42 - HN LEU 76 # SUP 0.66 Upper HN ILE 85 - QG2 VAL 94 4.90 14 0.71 1.36 + ++++++++ +++* + # peak 1572 # SUP 2.12 Upper HB ILE 85 - HN TYR 93 4.28 11 0.60 1.60 + ++ +++ ++ + * + # peak 1656 # SUP 2.24 Upper HG LEU 42 - HN TYR 93 5.12 11 0.60 1.12 ++ + + +++ ++ *+ # peak 1657 # SUP 3.49 Upper HB3 LEU 42 - HN TYR 93 5.08 9 0.54 1.36 ++*+ + + + ++ # peak 1658 # SUP 3.25 Upper QG2 ILE 85 - HN VAL 94 5.12 7 0.48 0.71 + + ++ * + + # peak 1673 # SUP 3.40 QG2 THR 91 - HN VAL 94 # SUP 2.97 Upper HA LYS+ 17 - QD LYS+ 17 3.39 8 0.52 0.93 * ++ + ++ ++ # peak 209 # SUP 5.57 Upper QG2 ILE 24 - QD1 ILE 24 2.51 8 0.57 0.68 +*+ + +++ + # peak 1086 # SUP 7.52 Upper QB ALA 34 - HB3 PRO 37 3.49 20 1.22 1.30 ++*+++++++++++++++++ # peak 1480 # SUP 3.23 Upper HA THR 64 - QG1 VAL 65 3.06 20 0.89 1.55 +++++++++++++++*++++ # peak 1500 # SUP 4.07 QG2 THR 4 - HA ILE 85 # SUP 0.02 Upper QG2 VAL 7 - HG2 ARG+ 88 3.86 6 0.43 1.31 ++ + + + * # peak 1514 # SUP 5.02 Upper QG1 VAL 7 - QG GLN 8 4.09 11 0.55 0.89 + + +++++ ++ + * # peak 1518 # SUP 4.12 QG1 VAL 7 - HB ILE 85 # SUP 0.19 Upper QG2 VAL 7 - QG GLN 8 4.07 6 0.26 0.95 + + *+++ # peak 1519 # SUP 4.12 QG2 VAL 7 - HB ILE 85 # SUP 0.69 Upper QG1 VAL 7 - HB3 TYR 86 3.69 8 0.48 1.31 + ++ +* ++ + # peak 1523 # SUP 1.50 QG1 VAL 7 - HD3 ARG+ 90 # SUP 1.82 Upper HB VAL 7 - HE ARG+ 90 4.02 9 0.55 1.00 +++ ++ + + + * # peak 1532 # SUP 1.50 QB LYS+ 80 - QD TYR 97 # SUP 0.88 Upper QG2 VAL 7 - HN GLN 8 3.78 11 0.62 0.73 +++ + ++ *++ ++ # peak 1542 # SUP 6.10 Upper QG1 VAL 7 - HE ARG+ 90 3.47 7 0.48 0.92 + + * + ++ + # peak 1545 # SUP 2.88 Upper HB2 LYS+ 11 - HA PHE 13 4.32 18 0.77 1.03 ++ ++++++++*+++++++ # peak 1616 # SUP 0.99 HA PHE 13 - HB2 GLU- 16 # SUP 0.91 Upper HN ILE 14 - HG13 ILE 14 4.01 7 0.53 0.82 ++ + + +* + # peak 1649 # SUP 7.07 Upper QD1 ILE 14 - HN LYS+ 17 3.83 20 0.87 0.97 ++++++++++++++++*+++ # peak 1653 # SUP 6.50 Upper HA GLU- 68 - HB VAL 71 3.37 12 0.55 1.21 + ++++++*++ + + # peak 1658 # SUP 3.24 HA GLU- 68 - QB PHE 70 # SUP 3.23 Upper QB SER 15 - HN LYS+ 17 3.75 13 0.66 0.95 + ++++ +++ ++ *++ # peak 1684 # SUP 6.84 Upper HB2 LYS+ 20 - HG3 LYS+ 72 3.48 18 0.86 1.12 +++++++ *++++++ ++++ # peak 1710 # SUP 2.20 Upper HB3 SER 21 - HA THR 64 4.01 10 0.42 0.99 ++++* + ++ ++ # peak 1718 # SUP 1.50 Upper HB2 LYS+ 20 - HB2 SER 21 4.15 19 0.94 1.41 +++++++ ++++++*+++++ # peak 1722 # SUP 3.90 HB2 SER 21 - HB VAL 65 # SUP 0.24 Upper QD2 LEU 63 - HA THR 64 3.73 20 1.11 1.47 +++++++++++++++++++* # peak 1767 # SUP 3.98 HA LYS+ 55 - QD2 LEU 63 # SUP 4.04 QD2 LEU 22 - HA THR 64 # SUP 1.52 Upper HG2 GLU- 23 - QG2 ILE 24 3.87 20 1.10 1.22 ++*+++++++++++++++++ # peak 1804 # SUP 3.79 Upper HG13 ILE 24 - HD3 PRO 25 3.48 16 0.73 1.26 +++*++ ++ ++++ ++++ # peak 1815 # SUP 5.83 Upper HG12 ILE 24 - HD3 PRO 25 3.40 17 0.86 1.23 ++++*+++++ + ++ ++++ # peak 1816 # SUP 5.46 Upper QD1 ILE 24 - HD2 PRO 25 3.80 20 1.18 1.29 +++++++++*++++++++++ # peak 1819 # SUP 5.98 Upper HB2 SER 18 - HA SER 19 3.42 17 0.80 1.04 ++++ + ++++++++*+++ # peak 1841 # SUP 2.85 Upper QD1 LEU 26 - HB2 GLU- 59 3.35 6 0.46 0.80 + + + *+ + # peak 1871 # SUP 3.96 Upper HB2 PRO 25 - QD1 LEU 26 3.23 20 0.92 1.12 ++*+++++++++++++++++ # peak 1872 # SUP 4.32 Upper HB2 TYR 81 - HG LEU 82 4.10 20 1.08 1.49 +*++++++++++++++++++ # peak 1903 # SUP 4.10 Upper QB ALA 34 - HD2 PRO 37 4.19 20 1.45 1.57 ++*+++++++++++++++++ # peak 1952 # SUP 2.82 Upper HN PHE 36 - HB3 PRO 37 3.59 20 0.72 0.78 +*++++++++++++++++++ # peak 1955 # SUP 3.89 Upper HG2 PRO 33 - HD3 PRO 35 3.48 19 0.81 1.00 +*+++++++++++++ ++++ # peak 1958 # SUP 5.72 Upper HB3 PRO 33 - HD3 PRO 35 3.34 19 0.98 1.14 ++++++++++*++++ ++++ # peak 1959 # SUP 4.82 HG3 PRO 33 - HD3 PRO 35 # SUP 4.99 HD3 PRO 35 - QB MET 54 # SUP 0.75 Upper HA PRO 33 - HN THR 39 4.04 19 0.84 1.03 +*++++++++++++ +++++ # peak 2000 # SUP 2.00 HN TYR 31 - HA PRO 33 # SUP 1.25 Upper HB2 PRO 33 - HN THR 39 4.41 20 0.82 0.95 +++++++++*++++++++++ # peak 2004 # SUP 2.49 HN TYR 31 - HB2 PRO 33 # SUP 0.46 Upper HB3 PRO 33 - QG1 VAL 40 3.61 12 0.64 0.86 +++ ++ +*++ +++ # peak 2011 # SUP 2.84 HB3 PRO 33 - QG2 THR 64 # SUP 1.34 HB3 PRO 33 - HG3 LYS+ 56 # SUP 2.52 Upper HA ILE 38 - QD1 ILE 38 3.23 18 0.70 0.88 +++ ++++++ +++++++*+ # peak 2056 # SUP 6.19 Upper QG2 ILE 38 - HA THR 39 4.15 18 0.96 1.42 +++ +++++++*++++ +++ # peak 2067 # SUP 4.68 QG2 ILE 38 - HA ARG+ 90 # SUP 0.72 Upper QG2 ILE 38 - HN THR 39 3.44 8 0.59 0.80 *+ + + ++ ++ # peak 2087 # SUP 7.31 Upper HN ILE 38 - QG2 ILE 38 3.20 14 0.65 0.82 ++++ *+++ ++ ++++ # peak 2088 # SUP 6.31 Upper HG2 PRO 33 - QG1 VAL 40 3.08 17 0.74 1.05 ++++ ++ +*+++++++++ # peak 2103 # SUP 2.52 HB ILE 38 - QG1 VAL 40 # SUP 1.72 QG1 VAL 40 - HB2 ARG+ 53 # SUP 2.15 QG1 VAL 40 - HG3 MET 54 # SUP 1.53 QG1 VAL 40 - HB VAL 52 # SUP 1.16 Upper QG1 VAL 40 - HN ASP- 41 3.43 7 0.64 1.03 * ++ + ++ + # peak 2134 # SUP 5.52 Upper HN VAL 40 - QG2 VAL 40 3.14 9 0.31 0.71 + +++ + +++ * # peak 2139 # SUP 5.75 Upper HB2 LEU 42 - QG2 VAL 94 4.04 7 0.42 0.85 + + ++ + +* # peak 2155 # SUP 3.75 Upper QD1 LEU 42 - QD2 LEU 43 3.18 20 1.17 1.51 +++++++*++++++++++++ # peak 2165 # SUP 5.91 QG2 VAL 40 - QD1 LEU 42 # SUP 1.08 QD1 LEU 42 - QD1 ILE 95 # SUP 0.75 Upper QD1 LEU 42 - QG1 VAL 52 3.28 9 0.54 1.46 + + +++* + + + # peak 2167 # SUP 2.95 Upper QD2 LEU 42 - QD1 LEU 76 2.95 10 0.66 1.30 + + ++ + * ++++ # peak 2175 # SUP 1.48 QD2 LEU 42 - QD2 LEU 76 # SUP 0.73 Upper QD1 LEU 42 - QE TYR 45 3.78 6 0.45 1.05 * + + + + + # peak 2197 # SUP 1.05 Upper QD2 LEU 42 - QE TYR 45 3.33 17 0.93 1.46 ++ ++++++ ++*++++++ # peak 2201 # SUP 0.85 Upper HA LEU 42 - QD1 LEU 43 3.45 17 0.96 1.37 + + ++++++++++++ ++* # peak 2239 # SUP 8.27 QD1 LEU 43 - HA THR 91 # SUP 0.75 Upper QD1 LEU 43 - HN ASP- 44 3.57 15 0.87 1.36 + +++ +*++ +++++++ # peak 2251 # SUP 6.00 QD1 LEU 43 - HN ARG+ 48 # SUP 0.34 Upper QD2 LEU 43 - QE TYR 93 3.54 15 0.84 1.36 +++ ++++ + + *++ +++ # peak 2255 # SUP 4.44 Upper HG LEU 43 - HN ASP- 44 4.26 15 0.91 1.59 +* ++++ ++++ +++++ # peak 2261 # SUP 5.98 Upper HB3 LEU 43 - HN VAL 94 4.47 6 0.51 1.31 ++ ++ * + # peak 2266 # SUP 4.95 Upper QG1 VAL 52 - HN VAL 65 3.78 14 0.74 1.12 + +++ + + +++++++ * # peak 2371 # SUP 1.83 HN ASP- 41 - QG1 VAL 52 # SUP 0.39 Upper QG2 VAL 52 - HB3 LEU 63 3.07 19 0.93 1.42 +++++ ++++*+++++++++ # peak 2389 # SUP 2.95 QG2 VAL 52 - QD1 LEU 82 # SUP 0.02 Upper HG LEU 42 - QG2 VAL 52 3.19 9 0.42 0.89 ++++*+ + ++ # peak 2390 # SUP 3.00 QG2 VAL 52 - HG2 ARG+ 53 # SUP 3.97 Upper HA TRP 50 - QG2 VAL 52 3.87 16 0.73 1.10 +++ + +++*++++++++ # peak 2396 # SUP 1.92 QG2 VAL 52 - HA THR 64 # SUP 2.26 Upper QG1 VAL 52 - HA THR 64 3.63 20 1.16 1.80 +++++++++++++++*++++ # peak 2397 # SUP 3.53 Upper QG1 VAL 52 - HG2 ARG+ 53 3.41 15 1.03 1.53 + + +++++++* ++ +++ # peak 2403 # SUP 3.50 HG LEU 42 - QG1 VAL 52 # SUP 2.10 Upper QE MET 54 - QD2 LEU 63 2.87 20 0.94 1.16 ++++++++++*+++++++++ # peak 2431 # SUP 7.78 Upper QE MET 54 - QG2 THR 64 2.49 19 0.90 1.09 +++*++++++++ +++++++ # peak 2434 # SUP 5.69 QG1 VAL 40 - QE MET 54 # SUP 1.07 QE MET 54 - HG3 LYS+ 56 # SUP 4.13 Upper HA PRO 33 - QE MET 54 3.85 20 0.73 0.80 +++++++++++++++*++++ # peak 2442 # SUP 6.71 Upper HB2 LYS+ 56 - HD2 LYS+ 56 3.43 13 0.47 0.75 + ++++ + ++*++++ # peak 2546 # SUP 6.98 Upper HE3 LYS+ 56 - QG2 THR 64 3.09 20 1.22 1.63 ++*+++++++++++++++++ # peak 2557 # SUP 1.38 Upper QD2 LEU 26 - HB3 GLU- 59 3.36 9 0.53 0.78 + +* ++ + +++ # peak 2587 # SUP 2.03 QD1 LEU 26 - HB3 GLU- 59 # SUP 4.17 Upper QD1 ILE 24 - QG2 VAL 61 3.41 12 0.66 1.12 +++ + ++ * +++++ # peak 2606 # SUP 2.71 Upper HG12 ILE 24 - QG1 VAL 61 3.09 11 0.58 0.76 ++++ +++ + * + + # peak 2610 # SUP 0.75 QG1 VAL 52 - QG1 VAL 61 # SUP 0.02 Upper QG1 VAL 61 - QD PHE 62 3.09 16 0.69 1.03 ++++ ++++++*+ ++++ # peak 2636 # SUP 4.06 Upper HG3 ARG+ 53 - QD1 LEU 63 4.17 6 0.39 1.01 + + + *+ + # peak 2659 # SUP 3.25 HB2 LYS+ 55 - QD1 LEU 63 # SUP 2.33 HD2 LYS+ 55 - QD1 LEU 63 # SUP 1.28 HB3 LYS+ 20 - QD1 LEU 63 # SUP 0.35 HG LEU 42 - QD1 LEU 63 # SUP 0.02 Upper HA VAL 52 - QD1 LEU 63 4.25 8 0.53 1.07 ++ +* + + ++ # peak 2662 # SUP 3.40 Upper QG1 VAL 52 - HG LEU 63 2.86 11 0.40 0.77 +* ++ + +++ +++ # peak 2669 # SUP 3.24 Upper HD3 LYS+ 55 - QG2 THR 64 3.13 7 0.27 0.84 + + +++ + * # peak 2691 # SUP 4.75 Upper QB PHE 62 - QG2 THR 64 3.21 13 0.70 1.26 +++ ++++++* + ++ # peak 2692 # SUP 3.60 Upper QD PHE 62 - QG2 THR 64 4.29 10 0.60 1.13 ++ + +++* + ++ # peak 2698 # SUP 1.66 Upper HA THR 64 - QG2 VAL 65 3.78 20 1.54 1.96 +++++++++++++++++*++ # peak 2711 # SUP 4.07 Upper QG1 VAL 65 - HN GLU- 68 4.05 20 1.29 1.56 +++*++++++++++++++++ # peak 2719 # SUP 1.97 Upper QG2 VAL 65 - HN GLU- 68 3.32 15 1.01 2.08 ++++ + ++++ ++ ++*+ # peak 2722 # SUP 2.49 Upper HN GLU- 68 - HG2 GLU- 68 3.68 8 0.42 0.83 +++ + + * + + # peak 2750 # SUP 5.10 Upper HD1 TRP 50 - HB2 ASN 69 3.73 14 0.61 1.14 +++ + + ++++++++ * # peak 2754 # SUP 2.58 Upper HD22 ASN 69 - QG2 VAL 71 3.19 20 2.15 2.84 +++++++++++++++++*++ # peak 2797 # SUP 0.66 HN LYS+ 17 - QG2 VAL 71 # SUP 0.02 Upper HB VAL 71 - HN LYS+ 72 3.57 9 0.38 0.73 + ++++ + +* + # peak 2809 # SUP 5.83 Upper QD1 LEU 76 - HB ILE 96 4.03 19 1.05 1.45 ++++++++*++++++++ ++ # peak 2878 # SUP 2.93 QD1 LEU 76 - QG LYS+ 80 # SUP 1.50 Upper HG LEU 42 - QD1 LEU 76 3.93 16 0.85 1.54 +++++ +++ +++++* ++ # peak 2879 # SUP 1.48 Upper HA GLU- 77 - QB ASP- 78 3.69 6 0.57 0.65 *+ +++ + # peak 2914 # SUP 3.39 HA ILE 96 - HB3 TYR 97 # SUP 3.57 Upper QG1 VAL 71 - QD1 LEU 82 2.91 6 0.60 1.62 +++ ++ * # peak 2948 # SUP 0.75 QD1 ILE 24 - QD1 LEU 82 # SUP 0.23 Upper QD1 LEU 82 - HA GLN 83 4.02 8 0.58 0.92 ++ + *+ + + + # peak 2957 # SUP 2.87 HA LYS+ 11 - QD1 LEU 82 # SUP 1.45 Upper HA LYS+ 55 - HG3 LYS+ 56 3.98 13 0.53 1.09 + ++++ + * ++ ++++ # peak 2966 # SUP 6.15 Upper HE3 TRP 67 - QD2 LEU 82 3.71 19 0.86 1.19 ++++++++++++++++ *++ # peak 2985 # SUP 1.74 HN PHE 70 - QD2 LEU 82 # SUP 1.46 Upper HN PHE 13 - QD2 LEU 82 3.70 19 1.29 1.97 ++++++*++++++++++ ++ # peak 2987 # SUP 2.87 HN MET 10 - QD2 LEU 82 # SUP 0.47 HG3 LYS+ 56 - HN THR 64 # SUP 1.14 Upper HN LYS+ 11 - QD2 LEU 82 4.24 18 0.82 1.31 ++++++++++++++++ * + # peak 2989 # SUP 2.18 Upper QG2 ILE 85 - QD TYR 93 3.96 7 0.48 0.94 + ++ ++ + * # peak 3028 # SUP 3.70 Upper QG2 THR 91 - QE TYR 93 4.01 10 0.56 0.95 + + ++ *++++ + # peak 3098 # SUP 1.70 Upper QG2 THR 91 - HN TYR 93 3.08 12 0.64 1.11 ++++ + ++ + *++ + # peak 3103 # SUP 3.80 HN LEU 42 - QG2 THR 91 # SUP 4.59 Upper QG2 VAL 94 - HN ILE 95 3.31 13 0.57 1.01 ++ +++++ + +++* + # peak 3153 # SUP 9.00 Upper QG2 VAL 94 - HB ILE 95 4.54 20 1.29 1.55 +++++*++++++++++++++ # peak 3164 # SUP 6.82 Upper QG2 VAL 94 - HG12 ILE 95 4.29 12 0.75 1.27 ++ ++ ++ + ++*+ + # peak 3180 # SUP 6.71 Upper QD1 LEU 82 - QD1 ILE 96 4.02 18 0.93 1.30 ++++ ++++++*+++ ++++ # peak 3233 # SUP 1.02 Upper QD2 LEU 76 - HN TYR 81 4.21 13 0.63 1.04 +* ++ ++++++++ + # peak 3269 # SUP 1.93 Upper HD3 PRO 33 - QG PRO 35 3.73 20 1.26 1.40 +*++++++++++++++++++ # peak 3295 # SUP 4.46 Upper HA PHE 32 - QG PRO 35 4.38 13 0.63 0.76 +++ ++++ *+ ++++ # peak 3299 # SUP 2.97 Upper HD1 TRP 50 - HA VAL 71 5.50 20 1.15 1.46 ++++++++++++*+++++++ # peak 51 # SUP 1.08 HB2 ASP- 41 - HD1 TRP 50 # SUP 0.02 Upper HB3 LEU 42 - HE3 TRP 50 5.50 14 0.61 1.16 + +++*+++ +++ +++ # peak 64 # SUP 2.00 QG2 THR 39 - HE3 TRP 50 # SUP 0.02 Upper QD2 LEU 82 - QD TYR 93 5.03 20 1.43 1.81 +++*++++++++++++++++ # peak 121 # SUP 1.17 QG2 VAL 52 - QD TYR 93 # SUP 0.22 Upper QE TYR 93 - HN ILE 95 5.50 18 0.82 1.20 ++++++++++++++*+ ++ # peak 133 # SUP 4.15 Upper QD TYR 45 - HN VAL 94 4.85 6 0.46 1.12 ++ * + + + # peak 184 # SUP 2.82 Upper QE PHE 9 - QD PHE 32 5.42 6 0.48 0.91 + + * + ++ # peak 224 # SUP 0.75 Upper QE PHE 32 - HG2 ARG+ 53 4.95 20 1.18 1.43 ++++++*+++++++++++++ # peak 244 # SUP 1.66 QE PHE 32 - HG3 ARG+ 53 # SUP 1.28 QE PHE 32 - HD2 LYS+ 55 # SUP 0.55 HB3 LYS+ 17 - QE PHE 32 # SUP 0.02 Upper QD PHE 36 - QE LYS+ 55 4.56 6 0.38 1.41 *++ ++ + # peak 251 # SUP 0.97 QB ASN 29 - QD PHE 36 # SUP 0.02 QD PHE 36 - HB2 ASP- 89 # SUP 0.02 Upper QD PHE 36 - QE MET 54 4.78 20 1.15 1.61 ++*+++++++++++++++++ # peak 254 # SUP 1.73 Upper QE PHE 9 - HN PHE 92 5.50 8 0.63 1.80 +++ + * + + + # peak 289 # SUP 0.96 Angle PSI VAL 7 141.00 161.00 20 18.94 33.98 +++++++++++++++++*++ Angle PHI GLN 8 224.00 260.00 20 18.57 32.99 +*++++++++++++++++++ Angle PHI PHE 9 190.00 234.00 6 3.02 11.75 + + ++ * + Angle PSI PHE 9 150.00 170.00 12 7.07 26.19 ++ + + ++++ + * ++ Angle PSI LYS+ 11 131.00 159.00 8 3.76 9.74 + +++ *+ + + Angle PSI PRO 12 134.00 146.00 7 5.96 20.66 ++ + + ++* Angle PHI PHE 13 227.00 293.00 19 18.53 28.89 ++++++*++++++++++ ++ Angle PSI PHE 13 119.00 139.00 10 5.35 12.06 +++ +* + ++ ++ Angle PSI GLU- 16 316.00 342.00 13 5.89 11.17 ++ ++++ *+++++ + Angle PHI LYS+ 17 250.00 290.00 16 10.49 25.02 ++++++++ +++ +++*+ Angle PHI SER 21 200.00 268.00 13 8.75 21.22 + + +++* ++++ +++ Angle PSI LEU 22 114.00 144.00 8 6.52 23.39 + +++ + * ++ Angle PHI ILE 24 247.00 301.00 18 9.67 17.19 ++ +*++ ++++++++++++ Angle PSI ILE 24 110.00 132.00 20 18.61 25.25 ++++*+++++++++++++++ Angle PSI PRO 25 134.00 158.00 6 3.66 7.44 + ++*+ + Angle PHI LEU 26 286.00 310.00 15 6.21 10.75 ++ ++++ + + +*+++++ Angle PHI PHE 28 272.00 306.00 16 6.13 10.24 ++++ +++++*++ ++ ++ Angle PSI PHE 28 309.00 339.00 19 10.22 14.56 +++++++++* +++++++++ Angle PHI ASN 29 284.00 304.00 15 5.43 11.05 ++*+++ ++ +++++ ++ Angle PSI ASN 29 314.00 336.00 14 6.19 11.04 +++ *+ ++++ +++++ Angle PHI GLU- 30 281.00 305.00 11 4.64 8.35 + + ++ + + ++*+ + Angle PHI TYR 31 253.00 291.00 15 9.24 19.40 ++++ ++ ++*++++++ Angle PSI TYR 31 333.00 9.00 20 23.60 29.98 +++++++++++*++++++++ Angle PSI PRO 33 137.00 161.00 20 66.87 86.06 ++++++++++*+++++++++ Angle PHI ALA 34 211.00 263.00 20 104.50 114.00 +*++++++++++++++++++ Angle PSI ALA 34 132.00 160.00 20 131.01 135.54 ++++++++++++++*+++++ Angle PSI PRO 35 131.00 155.00 20 123.26 137.28 +*++++++++++++++++++ Angle PHI PHE 36 224.00 290.00 20 56.03 69.68 ++++*+++++++++++++++ Angle PSI PHE 36 109.00 147.00 20 47.83 49.91 +++++++++++*++++++++ Angle PSI PRO 37 137.00 159.00 18 12.06 17.22 +++* +++++ +++++++++ Angle PHI THR 39 206.00 248.00 20 35.32 43.12 +++++++++++*++++++++ Angle PSI THR 39 152.00 178.00 15 10.39 21.41 ++++ ++ +++++ +++ * Angle PSI VAL 40 140.00 162.00 16 10.53 19.86 ++ +++ +* + ++++++++ Angle PHI ASP- 41 218.00 250.00 11 5.90 17.99 ++ *+++ +++ + + Angle PHI LEU 42 218.00 250.00 17 9.98 19.57 *+++++++ +++++ + +++ Angle PSI LEU 42 121.00 157.00 9 3.91 10.40 ++ ++ + ++ * + Angle PSI LEU 43 139.00 169.00 6 4.80 27.39 * + + ++ + Angle PHI ASP- 44 208.00 246.00 16 23.64 47.69 + *+++ ++++ +++++++ Angle PSI ASP- 44 137.00 167.00 15 8.68 22.32 ++++++++ * ++++++ Angle PSI ARG+ 48 137.00 157.00 13 6.83 13.36 + + + ++*+++++ + + Angle PHI THR 51 246.00 274.00 17 10.27 21.89 + ++* +++++++ ++++++ Angle PSI THR 51 115.00 135.00 14 6.90 14.06 + +++++++* ++ +++ Angle PSI VAL 52 119.00 155.00 10 5.72 13.83 + ++++ ++++ * Angle PHI MET 54 223.00 249.00 13 7.59 16.51 + ++++ ++++++ +* Angle PSI LYS+ 56 108.00 128.00 8 4.65 13.92 + * ++ + + + + Angle PSI ARG+ 57 99.00 131.00 18 11.09 26.99 +++++++++++ *++++ ++ Angle PHI GLU- 59 249.00 269.00 17 10.06 25.46 +++++++ ++++*++++ + Angle PHI PHE 62 219.00 251.00 20 8.92 13.00 *+++++++++++++++++++ Angle PSI LEU 63 104.00 142.00 6 4.38 15.31 + + ++ + * Angle PHI VAL 65 277.00 303.00 19 12.19 19.75 +++++++ +++++++*++++ Angle PSI VAL 65 123.00 143.00 19 16.42 27.00 ++++++++++ ++*++++++ Angle PHI TRP 67 288.00 308.00 7 3.74 16.26 + ++ *+ + + Angle PSI GLU- 68 313.00 333.00 16 13.88 29.90 +++ * ++++++++++++ Angle PHI ASN 69 283.00 303.00 6 3.45 18.92 + ++ ++ * Angle PHI VAL 71 289.00 309.00 10 5.23 11.55 ++ + + ++ + *++ Angle PHI LYS+ 72 290.00 310.00 9 4.45 10.63 + + + ++*++ + Angle PSI LYS+ 72 312.00 332.00 8 4.44 9.29 * ++ + ++++ Angle PSI ASP- 73 321.00 341.00 10 5.67 13.10 + + + ++++++* Angle PHI LEU 76 50.00 70.00 13 5.37 9.81 + +++++ +++ ++*+ Angle PHI GLU- 77 217.00 253.00 13 7.04 15.56 ++++++++ *++ + + Angle PSI GLU- 77 150.00 170.00 9 3.61 11.30 *++ + + +++ + Angle PHI ASP- 78 273.00 307.00 20 12.15 19.41 +++++++++++++++++*++ Angle PSI LYS+ 80 135.00 163.00 19 17.04 27.33 +++++++++*++++++++ + Angle PSI TYR 81 130.00 158.00 7 3.35 12.17 *++ + +++ Angle PSI GLN 83 125.00 145.00 15 13.60 31.21 +*+ ++ ++++++ +++ + Angle PHI PHE 84 232.00 258.00 14 11.33 24.28 +++ ++ ++++ ++ *+ + Angle PSI PHE 84 118.00 138.00 6 2.73 8.67 + ++ *+ + Angle PSI ILE 85 116.00 136.00 7 5.48 22.32 + + + * +++ Angle PHI TYR 86 233.00 253.00 15 10.71 24.91 +++ +* ++ ++ +++ +++ Angle PSI ARG+ 90 109.00 147.00 20 26.32 33.91 ++++++++++++++++*+++ Angle PHI THR 91 224.00 256.00 20 16.56 24.35 +++++++*++++++++++++ Angle PSI THR 91 118.00 140.00 7 3.98 13.92 * + ++ + ++ Angle PSI PHE 92 123.00 155.00 9 8.94 32.66 + ++ ++ *+ ++ Angle PHI TYR 93 236.00 268.00 6 3.41 10.50 + *+ + ++ Angle PSI TYR 93 114.00 136.00 11 6.39 17.78 ++ ++ +++*+ + + Angle PSI ILE 95 117.00 143.00 6 4.04 18.37 + + + *+ + Angle PHI ILE 96 242.00 266.00 20 13.11 21.10 ++++++++++++++++++*+ 144 violated distance constraints. 77 violated angle constraints. RMSDs for residues 5..95: Average backbone RMSD to mean : 0.64 +/- 0.15 A (0.41..0.99 A) Average heavy atom RMSD to mean : 1.30 +/- 0.20 A (1.05..1.80 A)