Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 359.69 153 237.2 3.07 213 120.8 0.68 74 1520.7158.18 2 372.62 154 241.1 3.41 239 129.4 0.80 78 1541.1158.38 3 375.81 157 239.6 3.37 237 133.1 1.26 71 1592.2143.19 4 376.21 146 234.1 3.00 205 120.3 1.26 74 1630.8143.77 5 377.11 158 246.9 2.83 226 127.9 0.92 72 1452.3158.46 6 377.79 164 244.9 2.86 254 132.1 0.89 85 1650.3156.20 7 382.36 147 231.6 3.33 220 126.0 1.36 73 1664.3142.97 8 382.84 148 230.2 3.26 220 121.2 1.37 81 1779.3140.23 9 383.42 151 238.8 3.34 202 122.9 1.33 84 1749.9142.46 10 384.26 156 236.5 2.95 217 124.7 1.06 76 1692.9143.77 11 385.02 167 256.9 3.30 230 127.0 0.77 67 1507.9158.02 12 385.64 153 243.2 2.72 260 136.3 0.89 72 1550.8156.42 13 386.01 144 230.2 3.42 239 127.0 0.84 77 1728.8155.75 14 387.23 152 237.1 2.93 252 141.1 1.14 65 1539.7140.27 15 387.70 142 231.6 3.38 219 124.5 1.27 82 1783.9140.84 16 388.33 157 236.3 3.18 213 125.9 1.30 78 1697.9141.79 17 388.97 154 236.1 3.31 253 136.9 0.79 72 1604.4140.51 18 389.54 150 241.9 3.04 251 140.0 1.27 81 1618.9143.21 19 389.69 156 244.2 2.81 262 135.2 0.78 76 1490.8151.90 20 392.26 158 240.0 3.35 235 133.4 1.04 75 1641.7150.15 Ave 382.62 153 238.9 3.14 232 129.3 1.05 76 1621.9148.32 +/- 7.44 6 6.3 0.23 18 6.2 0.23 5 95.2 7.21 Min 359.69 142 230.2 2.72 202 120.3 0.68 65 1452.3140.23 Max 392.26 167 256.9 3.42 262 141.1 1.37 85 1783.9158.46 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 GLY 5 - QG GLU- 6 5.50 6 0.41 1.54 + + ++* + # peak 680 # SUP 2.52 Upper HN GLU- 6 - QG2 VAL 52 4.89 10 0.65 1.54 ++ ++ + ++ + +* # peak 690 # SUP 2.76 HN GLU- 6 - QG2 ILE 85 # SUP 0.18 Upper HN GLU- 6 - QG1 VAL 7 5.22 7 0.41 1.10 + ++* + ++ # peak 692 # SUP 3.55 Upper HN VAL 7 - QG2 ILE 85 4.65 7 0.46 1.10 + + + + + * + # peak 699 # SUP 4.77 HN VAL 7 - QG2 VAL 52 # SUP 2.37 Upper HN VAL 7 - HD2 ARG+ 88 5.01 7 0.40 1.13 ++ * ++ + + # peak 703 # SUP 1.50 Upper HN VAL 7 - HN TYR 86 4.66 19 1.48 1.95 + ++++++*+++++++++++ # peak 707 # SUP 4.30 HN VAL 7 - HN ILE 85 # SUP 2.40 HN VAL 7 - HN VAL 52 # SUP 0.64 Upper HN GLN 8 - HE3 TRP 67 4.71 8 0.44 1.28 ++ ++ ++ +* # peak 711 # SUP 2.63 HN GLN 8 - QE PHE 32 # SUP 2.00 HN GLN 8 - HE ARG+ 90 # SUP 2.25 Upper HN PHE 9 - QE MET 10 5.04 6 0.47 0.86 + * ++ + + # peak 748 # SUP 2.76 HN PHE 9 - HB3 LYS+ 11 # SUP 1.49 HN PHE 9 - HD3 PRO 25 # SUP 0.38 Upper HN LYS+ 11 - QD1 LEU 22 5.44 7 0.30 0.90 ++ + + + *+ # peak 781 # SUP 0.92 HN LYS+ 11 - QG2 VAL 94 # SUP 0.02 Upper HN PHE 13 - HD2 HIS 99 4.95 6 0.40 1.15 + * + + + + # peak 787 # SUP 0.75 HN PHE 13 - HE3 TRP 67 # SUP 0.50 Upper HN PHE 13 - HB2 TYR 81 4.93 8 0.56 1.20 + + +* + ++ + # peak 794 # SUP 2.72 Upper HN LYS+ 20 - HG3 LYS+ 72 4.19 14 0.74 1.07 +++++ ++ +* ++ ++ + # peak 912 # SUP 1.50 HN LYS+ 20 - HB3 GLU- 23 # SUP 0.72 HG3 LYS+ 17 - HN LYS+ 20 # SUP 1.35 Upper HN SER 21 - QG2 THR 64 5.33 8 0.52 0.91 +++ * ++ + + # peak 929 # SUP 1.32 QG2 ILE 14 - HN SER 21 # SUP 0.02 HN SER 21 - QD2 LEU 82 # SUP 0.08 Upper HN LEU 22 - HA GLU- 68 4.36 19 1.12 1.70 ++++++++++ ++++++++* # peak 939 # SUP 0.94 Upper QD LYS+ 11 - HN LEU 22 5.38 7 0.40 1.17 ++ + + + * + # peak 944 # SUP 2.69 QD LYS+ 17 - HN LEU 22 # SUP 0.30 QB PRO 12 - HN LEU 22 # SUP 0.40 Upper HN LEU 22 - QG2 THR 64 4.74 13 0.68 1.24 ++++++++ ++ + + * # peak 947 # SUP 4.10 Upper HN GLU- 23 - QD PHE 62 5.50 12 0.70 1.52 ++++* +++ ++ + + # peak 954 # SUP 1.74 Upper HD3 PRO 25 - HN LEU 26 4.43 10 0.52 0.87 ++ + + *++++ + # peak 983 # SUP 4.59 HB ILE 24 - HN LEU 26 # SUP 0.88 Upper HN GLU- 30 - HB3 LYS+ 60 4.12 13 0.85 2.23 ++ ++ ++ ++++ ++ * # peak 1038 # SUP 0.64 QB ALA 2 - HN TYR 31 # SUP 1.16 QB ALA 2 - HN GLU- 30 # SUP 0.91 HN TYR 31 - HG2 ARG+ 88 # SUP 0.75 HN TYR 31 - HB3 LYS+ 60 # SUP 0.94 HN GLU- 30 - HG2 ARG+ 88 # SUP 0.28 Upper HN PHE 32 - HB VAL 61 4.87 13 0.66 1.19 + ++ + ++* ++++ ++ # peak 1048 # SUP 0.75 Upper HN ALA 34 - HA PRO 37 3.75 11 0.61 1.57 ++ ++ ++ *+ + + + # peak 1056 # SUP 0.75 HA ASP- 3 - HN ALA 34 # SUP 0.02 Upper HN ALA 34 - QG PRO 35 3.72 9 0.49 1.30 +++ ++ + *+ + # peak 1058 # SUP 2.67 HN ALA 34 - HE3 LYS+ 56 # SUP 0.24 Upper HN PHE 36 - HB2 PRO 37 4.44 19 0.74 0.98 ++++++++++++* ++++++ # peak 1067 # SUP 3.98 Upper HB2 PRO 33 - HN ILE 38 4.53 7 0.72 2.25 +* ++ ++ + # peak 1074 # SUP 2.00 Upper HB2 PRO 33 - HN THR 39 4.89 17 0.97 1.50 +++++ +++++ *+++ +++ # peak 1085 # SUP 0.86 Upper HN VAL 40 - HA THR 91 5.07 16 1.05 2.30 ++++++ +++++ +++*+ # peak 1094 # SUP 1.08 HN VAL 40 - HA LEU 42 # SUP 0.88 Upper HN LEU 42 - HE3 TRP 67 5.30 8 0.48 1.05 + *+ ++ + + + # peak 1117 # SUP 2.55 HN LEU 42 - HE ARG+ 90 # SUP 0.22 Upper HN ASP- 44 - HN VAL 94 4.82 15 0.73 1.12 +++ ++++ +++++*+ + # peak 1132 # SUP 5.60 Upper HN ASP- 44 - HB2 TYR 93 4.76 20 1.11 1.77 ++++++++++++++++++*+ # peak 1142 # SUP 1.73 Upper HA SER 49 - HN THR 51 5.16 9 0.64 1.11 * ++ +++++ + # peak 1168 # SUP 2.24 Upper HE1 TRP 50 - HA ASP- 73 5.03 19 0.95 1.37 ++*++++++++++++++ ++ # peak 1180 # SUP 0.75 HB THR 4 - HE1 TRP 50 # SUP 0.02 HA1 GLY 47 - HE1 TRP 50 # SUP 0.24 Upper HA PRO 33 - HN MET 54 5.10 14 0.94 1.99 ++++*+ +++++ + ++ # peak 1202 # SUP 1.85 HA ILE 38 - HN MET 54 # SUP 0.18 Upper QD PHE 32 - HN MET 54 5.36 7 0.43 1.86 + + + * + + + # peak 1209 # SUP 3.27 Upper HN LYS+ 55 - HA THR 64 4.85 10 0.63 1.09 * ++++ + ++ ++ # peak 1216 # SUP 2.49 Upper HN LYS+ 55 - HG LEU 63 4.62 6 0.40 0.84 * + ++ + + # peak 1225 # SUP 3.68 HN LYS+ 55 - HB3 LEU 63 # SUP 3.19 HN LYS+ 55 - QG LYS+ 60 # SUP 0.57 Upper HN ARG+ 57 - HA LYS+ 60 4.34 7 0.56 1.43 + +++ + + * # peak 1242 # SUP 1.78 HN GLY 58 - HA LYS+ 60 # SUP 0.78 Upper HN ARG+ 57 - HB3 LYS+ 60 4.50 15 0.63 1.54 +++++++++++ ++* + # peak 1244 # SUP 2.18 HN GLY 58 - HB3 LYS+ 60 # SUP 0.98 Upper HG2 LYS+ 56 - HN PHE 62 4.67 8 0.53 1.53 ++ + +* ++ + # peak 1263 # SUP 0.80 Upper HD3 LYS+ 56 - HN VAL 61 5.24 11 0.70 2.17 ++ +++*+ ++ ++ # peak 1269 # SUP 1.04 Upper HG2 MET 54 - HN LEU 63 4.82 9 0.61 1.52 * +++ + ++ ++ # peak 1306 # SUP 2.81 Upper HN THR 64 - HB VAL 65 4.68 8 0.67 1.47 + ++* + + + + # peak 1315 # SUP 1.62 HG3 MET 54 - HN THR 64 # SUP 6.26 Upper HE3 TRP 67 - HN GLU- 68 4.86 20 1.16 1.49 +++++++*++++++++++++ # peak 1354 # SUP 5.26 Upper HA TRP 50 - HD21 ASN 69 5.00 19 1.07 1.36 ++++++++++++++++++* # peak 1378 # SUP 0.75 Upper HD21 ASN 69 - HA LYS+ 72 5.13 20 1.66 2.06 *+++++++++++++++++++ # peak 1380 # SUP 0.34 HA1 GLY 5 - HD21 ASN 69 # SUP 0.02 Upper HZ2 TRP 67 - HN LEU 76 5.13 20 1.25 1.86 +++++++++*++++++++++ # peak 1419 # SUP 0.67 Upper HN LEU 76 - HG LEU 82 5.21 12 0.58 1.37 + ++ ++ +*+++++ # peak 1482 # SUP 0.75 HG LEU 42 - HN LEU 76 # SUP 0.67 Upper QE PHE 9 - HN PHE 84 4.32 19 1.32 1.77 +++* +++++++++++++++ # peak 1504 # SUP 3.33 Upper HN TYR 81 - HG LEU 82 4.34 15 0.79 1.37 +++++ + ++++++ + *+ # peak 1540 # SUP 3.79 Upper HN ILE 85 - HN VAL 94 5.13 14 1.13 2.20 + ++++++ +++ +++* # peak 1569 # SUP 2.32 Upper HA GLN 8 - HN TYR 86 4.80 13 0.86 1.98 +* ++++ +++ ++++ # peak 1587 # SUP 4.12 Upper HB2 PHE 9 - HN TYR 86 4.85 12 0.91 2.42 + + ++++ + + +*++ # peak 1590 # SUP 2.09 Upper QG2 VAL 7 - HN TYR 86 5.09 17 1.27 1.95 + +++++++++* +++ +++ # peak 1593 # SUP 4.79 Upper HG2 ARG+ 88 - HN ASP- 89 4.78 8 0.48 1.25 ++ + ++ + *+ # peak 1616 # SUP 5.23 Upper QG1 VAL 7 - HN ASP- 89 5.14 7 0.34 1.30 + + +* +++ # peak 1617 # SUP 1.62 Upper HB3 LEU 42 - HN TYR 93 5.17 15 1.02 1.77 ++ ++++*++ +++ ++ + # peak 1658 # SUP 3.80 Upper HE1 TRP 50 - HN ASP- 73 4.92 10 0.62 1.17 + + *+ + ++ +++ # peak 1707 # SUP 0.75 Upper HA LYS+ 17 - QD LYS+ 17 3.50 7 0.35 0.78 * + ++++ + # peak 209 # SUP 5.57 Upper QB ALA 34 - HB2 PRO 37 4.11 13 1.04 1.67 ++ ++++ *+++++ + # peak 1479 # SUP 3.84 Upper QB ALA 34 - HB3 PRO 37 3.60 13 0.69 1.07 ++ ++++ ++++++ * # peak 1480 # SUP 3.84 Upper HA THR 64 - QG1 VAL 65 3.16 19 0.92 1.32 ++++++++++++++++++* # peak 1500 # SUP 4.07 HA LYS+ 55 - QG1 VAL 65 # SUP 0.15 Upper HA GLU- 6 - QG2 VAL 7 3.70 10 0.55 1.42 + * ++ ++++ ++ # peak 1512 # SUP 4.23 Upper HA GLN 8 - QG2 ILE 85 4.14 15 0.75 1.26 +++++++++* +++ + + # peak 1516 # SUP 5.51 HA GLN 8 - QD2 LEU 82 # SUP 1.37 Upper QG2 VAL 7 - QG GLN 8 4.21 7 0.55 1.51 + ++ + ++ * # peak 1519 # SUP 4.12 QG2 VAL 7 - HB ILE 85 # SUP 0.82 Upper QG2 VAL 7 - HB3 TYR 86 3.56 6 0.42 0.95 ++ + * + + # peak 1522 # SUP 3.73 QG2 VAL 7 - HD3 ARG+ 90 # SUP 1.56 QG2 VAL 7 - HD2 ARG+ 48 # SUP 1.09 Upper QG1 VAL 7 - HB3 TYR 86 3.81 12 0.67 1.32 ++++++++ *+ + + # peak 1523 # SUP 1.50 QG1 VAL 7 - HD3 ARG+ 90 # SUP 0.77 QG1 VAL 7 - HD2 ARG+ 48 # SUP 0.39 Upper QG GLU- 6 - QG2 VAL 52 3.39 17 1.72 2.52 +++ ++++++*+++++++ # peak 1524 # SUP 2.49 Upper HN GLU- 6 - QG GLU- 6 3.45 7 0.37 0.81 ++ ++ + +* # peak 1528 # SUP 4.02 Upper HB VAL 7 - HN GLN 8 3.45 10 0.58 1.23 + + +++ +++ +* # peak 1534 # SUP 5.76 Upper QG2 VAL 7 - HE ARG+ 90 3.54 9 0.74 2.22 *++ + + + + ++ # peak 1539 # SUP 1.90 QG2 VAL 7 - HE3 TRP 67 # SUP 2.71 Upper QG1 VAL 7 - HE ARG+ 90 3.58 17 1.25 2.39 *+++++++++++ +++ ++ # peak 1545 # SUP 3.27 QG1 VAL 7 - HE3 TRP 67 # SUP 3.46 Upper QE LYS+ 11 - QD PRO 12 3.65 9 0.60 1.07 +*+ ++ ++ + + # peak 1596 # SUP 4.92 HB2 SER 21 - QE LYS+ 72 # SUP 1.26 Upper HB2 LYS+ 11 - HA PHE 13 4.46 16 0.76 1.15 ++++++ +*++ ++ ++++ # peak 1616 # SUP 0.98 HA PHE 13 - HB2 GLU- 16 # SUP 0.96 Upper HA PHE 13 - QD1 ILE 14 4.35 9 0.56 1.05 + +* + ++ +++ # peak 1619 # SUP 5.65 Upper HB2 PHE 13 - HD2 HIS 99 4.10 15 0.88 1.41 +++ + +++++ + +++*+ # peak 1623 # SUP 0.75 HB2 PHE 13 - HE3 TRP 67 # SUP 0.41 Upper HB3 PHE 13 - HG LEU 82 4.40 15 0.78 1.35 + + +*++ +++++++++ # peak 1628 # SUP 1.54 Upper QG2 ILE 14 - HA LYS+ 17 3.83 15 0.73 0.99 ++ ++++++ *+++++ + # peak 1638 # SUP 3.78 Upper HN ILE 14 - HG13 ILE 14 4.14 17 0.69 0.86 +++++*+++++++ ++ ++ # peak 1649 # SUP 7.06 Upper QD1 ILE 14 - QE LYS+ 17 3.77 12 0.73 1.27 ++++++ + +*+ ++ # peak 1651 # SUP 2.31 Upper QD1 ILE 14 - HN LYS+ 17 3.95 19 1.03 1.28 ++++ +++*+++++++++++ # peak 1653 # SUP 6.50 Upper QD1 ILE 14 - HN GLY 79 4.27 6 0.49 1.44 ++ + +* + # peak 1656 # SUP 2.67 Upper HA GLU- 68 - HB VAL 71 3.48 6 0.30 0.92 + ++ + + * # peak 1658 # SUP 3.24 HA GLU- 68 - QB PHE 70 # SUP 3.39 Upper HA GLU- 16 - QD1 LEU 26 4.25 20 1.78 2.22 +++++++++++*++++++++ # peak 1665 # SUP 2.36 HA GLU- 16 - QD2 LEU 26 # SUP 2.11 Upper HB2 GLU- 16 - QD1 LEU 26 3.58 20 1.12 1.44 +++++++++++++++++*++ # peak 1668 # SUP 2.36 HB2 GLU- 16 - QD2 LEU 26 # SUP 1.32 Upper HB3 GLU- 16 - QD1 LEU 26 3.54 10 0.73 1.55 + + ++ + ++ * ++ # peak 1669 # SUP 2.36 HB3 GLU- 16 - QD2 LEU 26 # SUP 1.60 Upper QG GLU- 16 - QD1 LEU 26 3.17 10 0.57 1.33 + + ++ *+++ + + # peak 1676 # SUP 2.36 QG GLU- 16 - QD2 LEU 26 # SUP 2.11 QD1 LEU 26 - QG GLU- 59 # SUP 3.94 Upper QB SER 15 - HN LYS+ 17 3.87 10 0.59 0.95 +++++ ++ ++ * # peak 1684 # SUP 6.84 Upper HN LYS+ 17 - HB3 SER 18 4.23 8 0.41 1.06 + + + ++ +*+ # peak 1706 # SUP 5.73 Upper HB2 LYS+ 20 - HG3 LYS+ 72 3.60 11 0.62 0.98 *+ + ++++ + ++ + # peak 1710 # SUP 2.29 Upper HB2 LYS+ 20 - HB2 SER 21 4.29 11 0.59 0.90 +++ + ++ +*+++ # peak 1722 # SUP 3.84 HB2 SER 21 - HB VAL 65 # SUP 0.24 Upper QD2 LEU 63 - HA THR 64 3.85 17 0.91 1.28 ++ +*++ +++++ ++++++ # peak 1767 # SUP 3.99 HA LYS+ 55 - QD2 LEU 63 # SUP 4.18 QD2 LEU 22 - HA THR 64 # SUP 1.22 Upper HA GLU- 23 - HN LEU 63 4.31 11 0.53 0.97 ++++* ++ ++ ++ # peak 1783 # SUP 3.86 Upper HG2 GLU- 23 - QG2 ILE 24 4.00 17 0.86 1.27 +++ ++++ +++++ ++*++ # peak 1804 # SUP 3.79 Upper HG13 ILE 24 - HD3 PRO 25 3.59 11 0.56 1.13 ++++* +++ ++ + # peak 1815 # SUP 5.80 HB3 LYS+ 17 - HG13 ILE 24 # SUP 0.28 Upper HG12 ILE 24 - HD3 PRO 25 3.51 9 0.48 1.17 + +++ ++ +*+ # peak 1816 # SUP 5.40 HB3 LYS+ 17 - HG12 ILE 24 # SUP 0.27 Upper HB2 SER 18 - HA SER 19 3.53 8 0.61 1.05 ++++ ++ +* # peak 1841 # SUP 3.18 HA SER 19 - HA LEU 22 # SUP 0.54 Upper HA PRO 25 - QE PHE 32 4.46 20 0.92 1.15 ++++*+++++++++++++++ # peak 1842 # SUP 1.04 HN LYS+ 17 - HA SER 19 # SUP 3.53 Upper QD1 LEU 26 - HB2 GLU- 59 3.46 8 0.63 1.68 ++++ + + * + # peak 1871 # SUP 3.85 Upper QG GLU- 16 - QD1 LEU 26 3.34 16 0.79 1.07 ++ *+++++++ ++++++ # peak 1872 # SUP 2.36 HB2 PRO 25 - QD1 LEU 26 # SUP 4.33 Upper HB2 TYR 81 - HG LEU 82 4.24 19 1.08 1.53 ++++++++++ ++++*++++ # peak 1903 # SUP 4.09 HB3 LYS+ 17 - HB3 PHE 28 # SUP 0.02 Upper QB ASN 29 - QD PHE 32 3.65 7 0.46 1.27 ++ + + * + + # peak 1910 # SUP 0.75 Upper QB ALA 2 - HA GLU- 30 3.85 6 0.38 1.25 ++ + *++ # peak 1914 # SUP 0.94 HA GLU- 30 - HB3 LYS+ 60 # SUP 0.73 HA LEU 26 - HB3 LYS+ 60 # SUP 0.02 Upper QG1 VAL 7 - HB2 TYR 31 4.59 18 1.17 1.77 +++++++++++* ++++++ # peak 1923 # SUP 2.38 Upper QB ALA 34 - HB2 PRO 37 4.20 9 0.64 1.38 ++ + + ++++* # peak 1930 # SUP 3.84 HB2 PRO 37 - QG LYS+ 55 # SUP 0.66 Upper QB ALA 34 - HD2 PRO 37 4.33 13 0.56 1.02 ++ ++++ *+++++ + # peak 1952 # SUP 3.43 Upper HN PHE 36 - HB3 PRO 37 3.71 8 0.82 1.47 ++ ++ +++ * # peak 1955 # SUP 3.98 Upper HD3 PRO 35 - QE MET 54 4.15 13 0.75 1.58 *++ +++ ++++++ + # peak 1957 # SUP 0.97 Upper HG2 PRO 33 - HD3 PRO 35 3.59 8 0.71 1.60 + ++ *+ + ++ # peak 1958 # SUP 6.88 HD3 PRO 35 - HG3 MET 54 # SUP 0.75 Upper HB3 PRO 33 - HD3 PRO 35 3.44 18 0.95 1.72 + +++*+++ ++++++++++ # peak 1959 # SUP 5.21 HG3 PRO 33 - HD3 PRO 35 # SUP 5.73 HD3 PRO 35 - QB MET 54 # SUP 0.75 Upper QB PHE 32 - HD3 PRO 35 4.04 7 0.51 1.68 + ++ + + * + # peak 1960 # SUP 7.62 Upper HD2 PRO 33 - HD3 PRO 35 4.43 14 0.61 1.11 +*+++++++ + ++ ++ # peak 1975 # SUP 5.76 Upper QB PHE 32 - HA ALA 34 4.38 20 1.42 2.12 +++++++++++++++*++++ # peak 1995 # SUP 3.97 QB PHE 32 - HA ARG+ 53 # SUP 0.27 Upper HA PRO 33 - HN ILE 38 3.49 6 0.58 2.21 + ++ * ++ # peak 2001 # SUP 0.75 HN GLU- 6 - HA PRO 33 # SUP 0.02 Upper HB2 PRO 33 - HN THR 39 4.56 20 1.15 1.59 ++++++++*+++++++++++ # peak 2004 # SUP 0.86 HN TYR 31 - HB2 PRO 33 # SUP 0.47 HN GLU- 30 - HB2 PRO 33 # SUP 0.13 Upper HB3 PRO 33 - HD3 PRO 35 3.90 7 0.51 1.85 +* ++ ++ + # peak 2013 # SUP 5.21 HB3 PRO 33 - HE2 LYS+ 56 # SUP 5.14 Upper HG3 PRO 33 - HE2 LYS+ 56 3.55 7 0.54 1.83 +* ++ ++ + # peak 2018 # SUP 4.63 Upper HB3 PRO 33 - HA ALA 34 4.65 7 0.31 0.90 +* ++ ++ + # peak 2025 # SUP 4.46 HB3 PRO 33 - HA LYS+ 55 # SUP 3.78 Upper HA ILE 38 - QD1 ILE 38 3.34 11 0.55 0.79 ++ ++++ +++*+ # peak 2056 # SUP 6.25 Upper QG2 ILE 38 - HA THR 39 4.28 15 0.80 1.28 +* ++++++ + ++++++ # peak 2067 # SUP 4.86 QG2 ILE 38 - HA ARG+ 90 # SUP 0.50 Upper HN ILE 38 - QG2 ILE 38 3.30 8 0.47 0.75 + +++* +++ # peak 2088 # SUP 6.31 Upper QG2 THR 39 - HA ARG+ 53 3.07 6 0.42 1.07 + + + + *+ # peak 2097 # SUP 0.75 HA ARG+ 53 - QG1 VAL 65 # SUP 0.18 HA LYS+ 55 - QG1 VAL 65 # SUP 0.15 Upper QG1 VAL 40 - HB2 ARG+ 90 3.33 14 0.73 1.89 + +++*+++++ +++ + # peak 2104 # SUP 2.25 QG1 VAL 40 - HB3 ASP- 41 # SUP 4.20 Upper QG2 VAL 40 - HB3 ARG+ 90 3.41 7 0.41 0.97 + + + ++*+ # peak 2105 # SUP 1.89 QG2 VAL 40 - HG2 ARG+ 53 # SUP 1.63 QG2 VAL 40 - HG LEU 42 # SUP 1.08 HG3 PRO 33 - QG2 VAL 40 # SUP 0.48 Upper HB2 LEU 42 - QG2 VAL 94 4.17 8 0.52 0.99 * + +++ ++ + # peak 2155 # SUP 3.75 QD1 LEU 22 - HB2 LEU 42 # SUP 0.75 Upper HB3 LEU 42 - QG2 VAL 94 4.02 6 0.32 0.99 + + + + * + # peak 2157 # SUP 4.62 QD1 LEU 22 - HB3 LEU 42 # SUP 0.75 Upper QD1 LEU 42 - QD2 LEU 43 3.29 17 1.01 1.53 ++++++ +++ ++++ ++*+ # 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 3.39 9 0.57 1.33 ++ ++ * ++++ # peak 2167 # SUP 2.61 Upper QD1 LEU 42 - HB VAL 52 3.93 6 0.51 1.58 ++ * + + + # peak 2171 # SUP 1.50 Upper QD2 LEU 42 - QD1 LEU 76 3.05 17 0.93 1.50 + +++++ +++ *+++++++ # peak 2175 # SUP 1.47 QD2 LEU 42 - QD2 LEU 76 # SUP 0.73 Upper HB2 LEU 42 - HA SER 49 4.52 9 0.56 1.06 + + +++ *++ + # peak 2195 # SUP 1.27 Upper QD1 LEU 42 - QE TYR 45 3.90 15 0.81 1.52 ++++ ++ +*+++++++ # peak 2197 # SUP 0.98 Upper QD2 LEU 42 - QE TYR 45 3.44 6 0.47 0.92 + + ++ * + # peak 2201 # SUP 0.83 Upper HA LEU 42 - HG LEU 43 4.42 7 0.40 1.23 ++ + + + + * # peak 2233 # SUP 6.70 HG LEU 43 - HA THR 91 # SUP 1.45 Upper HA LEU 42 - QD1 LEU 43 3.56 12 0.65 1.08 + ++++++ ++* ++ # peak 2239 # SUP 8.14 QD1 LEU 43 - HA THR 91 # SUP 1.51 Upper QD2 LEU 43 - QE TYR 93 3.65 20 1.14 1.48 +++++++*++++++++++++ # peak 2255 # SUP 4.07 Upper HG LEU 43 - HN ASP- 44 4.40 7 0.47 1.22 + ++ *+++ # peak 2261 # SUP 5.98 Upper HN LEU 42 - HG LEU 43 4.65 9 0.62 1.17 ++ +*++ +++ # peak 2263 # SUP 5.40 HG LEU 43 - HN TYR 93 # SUP 3.12 Upper HB3 LEU 43 - HN VAL 94 4.62 6 0.39 1.48 * ++++ + # peak 2266 # SUP 4.61 Upper HN VAL 40 - HA VAL 52 4.45 17 0.94 1.44 + ++++++++++ ++ +*++ # peak 2367 # SUP 4.02 Upper QG2 VAL 52 - HB3 LEU 63 3.17 14 0.74 1.41 +++ ++++++ + + + *+ # peak 2389 # SUP 2.67 QG2 VAL 52 - QD1 LEU 82 # SUP 0.27 Upper HA TRP 50 - QG2 VAL 52 4.00 15 0.86 1.55 + + + +++ *++ ++++++ # peak 2396 # SUP 1.77 QG2 VAL 52 - HA THR 64 # SUP 2.05 Upper QG1 VAL 52 - HA THR 64 3.75 16 0.98 1.66 ++ *++++++++ +++++ # peak 2397 # SUP 3.59 Upper QG1 VAL 52 - HG2 ARG+ 53 3.52 12 0.61 1.13 * ++++ + + ++++ + # peak 2403 # SUP 3.60 HG LEU 42 - QG1 VAL 52 # SUP 2.00 Upper QE MET 54 - QD1 LEU 63 3.15 9 0.61 1.17 * ++ + + +++ + # peak 2430 # SUP 4.71 QD1 ILE 24 - QE MET 54 # SUP 0.02 Upper QE MET 54 - QD2 LEU 63 2.96 6 0.32 0.96 *++ + + + # peak 2431 # SUP 8.11 Upper QE MET 54 - QG1 VAL 61 2.70 9 0.52 1.39 + + ++ + + + *+ # peak 2432 # SUP 4.97 Upper QG1 VAL 40 - QE MET 54 2.57 6 0.42 1.10 +++ * ++ # peak 2434 # SUP 3.11 QE MET 54 - HG3 LYS+ 56 # SUP 4.94 QE MET 54 - QG2 THR 64 # SUP 5.25 Upper HB VAL 40 - QE MET 54 3.47 18 1.14 2.22 +++ ++++++++*++++++ # peak 2437 # SUP 0.75 QE MET 54 - QG GLU- 59 # SUP 0.02 Upper QE MET 54 - QE LYS+ 55 3.70 8 0.57 1.31 +++ + * ++ + # peak 2439 # SUP 6.17 QE MET 54 - HE3 LYS+ 60 # SUP 0.64 Upper QE MET 54 - HA LYS+ 55 3.65 6 0.24 0.79 +* + ++ + # peak 2443 # SUP 7.84 HA ARG+ 53 - QE MET 54 # SUP 5.07 HA ALA 34 - QE MET 54 # SUP 3.54 Upper HG3 MET 54 - HN LYS+ 55 4.03 10 0.47 0.95 + +++ ++ * + + + # peak 2474 # SUP 6.05 HB2 ARG+ 53 - HN LYS+ 55 # SUP 2.76 Upper QE PHE 32 - QE MET 54 2.86 10 0.59 1.63 + + +++ + + *++ # peak 2476 # SUP 5.38 Upper QE MET 54 - HN LYS+ 56 4.25 7 0.61 1.72 +* + ++ + + # peak 2480 # SUP 5.32 Upper HB2 LYS+ 56 - HE2 LYS+ 56 3.85 8 0.47 0.92 + + * ++ + + + # peak 2553 # SUP 6.89 Upper HE3 LYS+ 56 - QG2 THR 64 3.19 20 1.79 3.33 ++++++*+++++++++++++ # peak 2557 # SUP 1.05 QD1 ILE 38 - HE3 LYS+ 56 # SUP 0.32 QG1 VAL 40 - HE3 LYS+ 56 # SUP 0.02 Upper QD1 ILE 24 - QG2 VAL 61 3.52 10 0.56 1.43 *+ ++ +++++ + # peak 2606 # SUP 1.38 QG2 VAL 61 - QD1 LEU 63 # SUP 0.96 Upper HG3 MET 54 - QG1 VAL 61 3.35 7 0.47 1.23 * + ++ + + + # peak 2623 # SUP 3.87 HG2 PRO 33 - QG1 VAL 61 # SUP 2.20 Upper QG2 VAL 61 - QD PHE 62 3.24 14 0.83 1.67 + +* ++++ + + ++ +++ # peak 2628 # SUP 3.51 Upper QE PHE 32 - QG2 VAL 61 3.19 9 0.73 1.60 + + ++++ +*+ # peak 2629 # SUP 2.16 Upper QG1 VAL 61 - QD PHE 62 3.19 11 0.64 1.02 +++ + + * +++ ++ # peak 2636 # SUP 4.06 Upper HN ILE 24 - HB VAL 61 4.47 14 0.76 1.67 +*++++ ++ +++ + ++ # peak 2642 # SUP 0.63 Upper HG3 ARG+ 53 - HA PHE 62 3.90 7 0.43 1.71 ++ + ++* + # peak 2651 # SUP 0.94 HG2 ARG+ 53 - HA PHE 62 # SUP 0.64 HD2 LYS+ 55 - HA PHE 62 # SUP 0.16 HB3 LYS+ 17 - HA PHE 62 # SUP 0.02 Upper HG3 ARG+ 53 - QD1 LEU 63 4.30 17 1.14 1.84 ++++ ++ +++*+++ ++++ # peak 2659 # SUP 3.42 HD2 LYS+ 55 - QD1 LEU 63 # SUP 2.19 HB2 LYS+ 55 - QD1 LEU 63 # SUP 2.46 HB VAL 61 - QD1 LEU 63 # SUP 0.57 Upper QD PHE 62 - QG2 THR 64 4.43 7 0.46 1.12 * + + + + + + # peak 2698 # SUP 1.71 Upper HN ARG+ 53 - QG2 THR 64 3.71 8 0.56 1.00 ++++ + + * + # peak 2700 # SUP 0.91 Upper HA THR 64 - QG2 VAL 65 3.90 20 1.31 1.90 +++++++++++++++*++++ # peak 2711 # SUP 4.07 HA LYS+ 55 - QG2 VAL 65 # SUP 0.55 Upper QG1 VAL 65 - HN GLU- 68 4.18 20 1.14 1.37 +*++++++++++++++++++ # peak 2719 # SUP 1.97 Upper QG2 VAL 65 - HN GLU- 68 3.43 20 1.33 1.90 ++++++++++++++++*+++ # peak 2722 # SUP 2.49 Upper HN GLU- 68 - HG2 GLU- 68 3.80 6 0.31 0.73 *++ + + + # peak 2750 # SUP 5.10 Upper QG2 VAL 71 - HA LEU 76 4.37 8 0.39 1.35 ++ ++ + + * + # peak 2787 # SUP 3.14 HA GLU- 23 - QG2 VAL 71 # SUP 0.25 Upper HA SER 19 - QG2 VAL 71 3.95 10 0.64 1.58 ++ +* +++ + ++ # peak 2790 # SUP 0.75 Upper QG2 VAL 71 - HN GLU- 77 4.33 7 0.40 1.55 ++ + + + + * # peak 2792 # SUP 2.83 Upper HD22 ASN 69 - QG2 VAL 71 3.29 20 2.09 2.73 +++++++*++++++++++++ # peak 2797 # SUP 0.67 HN LYS+ 17 - QG2 VAL 71 # SUP 0.02 Upper QD2 LEU 76 - HB2 TYR 97 4.12 7 0.54 1.08 + + * + + ++ # peak 2871 # SUP 2.62 QE LYS+ 72 - QD2 LEU 76 # SUP 0.44 QE LYS+ 11 - QD2 LEU 76 # SUP 0.02 Upper QG2 VAL 71 - QD1 LEU 76 2.86 6 0.41 0.78 ++ + + * + # peak 2874 # SUP 6.34 QD1 LEU 76 - QG2 ILE 96 # SUP 2.96 Upper QD1 LEU 76 - HB ILE 96 4.16 19 0.82 1.11 +++++++*++++++ +++++ # peak 2878 # SUP 2.56 QD1 LEU 76 - QG LYS+ 80 # SUP 1.50 Upper HG LEU 42 - QD1 LEU 76 4.05 14 0.81 1.66 *+ +++ +++ +++ ++ + # peak 2879 # SUP 1.48 Upper HN ASN 74 - QD2 LEU 76 4.27 10 0.54 0.99 * + ++ ++ + +++ # peak 2902 # SUP 5.31 QD2 LEU 76 - QE TYR 97 # SUP 1.34 Upper QG1 VAL 71 - QD1 LEU 82 3.01 15 0.70 1.46 * +++++ +++++++++ # peak 2948 # SUP 0.75 QD1 ILE 24 - QD1 LEU 82 # SUP 0.23 Upper QD1 LEU 82 - HA GLN 83 4.15 15 0.85 1.38 + +++ + +*+++ +++++ # peak 2957 # SUP 3.42 HA LYS+ 11 - QD1 LEU 82 # SUP 1.50 Upper QD2 LEU 82 - HA GLN 83 3.14 17 1.35 2.03 ++ +++++*++++ ++++ + # peak 2967 # SUP 5.05 HA LYS+ 11 - QD2 LEU 82 # SUP 1.52 Upper HE3 TRP 67 - QD2 LEU 82 3.83 17 1.06 1.56 ++*++ ++++++++ ++++ # peak 2985 # SUP 1.73 HN PHE 70 - QD2 LEU 82 # SUP 0.73 Upper HN PHE 13 - QD2 LEU 82 3.82 19 1.26 1.79 ++++++++++ +++*+++++ # peak 2987 # SUP 2.02 HN MET 10 - QD2 LEU 82 # SUP 0.70 HG3 LYS+ 56 - HN THR 64 # SUP 1.83 Upper HB2 PHE 84 - QD PHE 92 4.38 8 0.43 0.98 +++ * ++++ # peak 2996 # SUP 0.75 QD PHE 28 - HB2 PHE 84 # SUP 0.75 HZ2 TRP 67 - HB2 PHE 84 # SUP 0.35 Upper HB3 PHE 84 - QD PHE 92 4.52 15 0.88 1.52 ++++++ + +++*++++ # peak 3000 # SUP 0.75 QD PHE 28 - HB3 PHE 84 # SUP 0.38 HZ2 TRP 67 - HB3 PHE 84 # SUP 0.35 Upper QG2 THR 91 - QE TYR 93 4.14 6 0.34 1.24 + + + + *+ # peak 3098 # SUP 1.51 HE22 GLN 8 - QG2 THR 91 # SUP 0.02 Upper QG2 THR 91 - HN TYR 93 3.17 14 0.72 1.09 + ++ ++ ++++ *++++ # peak 3103 # SUP 3.56 HN LEU 42 - QG2 THR 91 # SUP 4.06 Upper QE TYR 45 - HB VAL 94 4.05 11 0.71 1.77 ++ * +++ ++ + ++ # peak 3132 # SUP 1.43 Upper HB2 LEU 82 - QG2 VAL 94 3.69 8 0.41 0.84 + + + ++ *++ # peak 3142 # SUP 3.09 HB2 LEU 42 - QG2 VAL 94 # SUP 3.75 HB2 PHE 84 - QG2 VAL 94 # SUP 1.10 Upper QG2 VAL 94 - HB ILE 95 4.69 13 0.69 1.23 ++ +++ + + * + + +++ # peak 3164 # SUP 6.67 Upper QG2 VAL 94 - HG12 ILE 95 4.43 10 0.54 1.35 + +++++ + ++* # peak 3180 # SUP 6.67 Upper QG1 VAL 7 - HG3 ARG+ 88 4.27 11 0.66 1.61 +++ ++ +* + + ++ # peak 3183 # SUP 3.25 Upper HA LYS+ 80 - QG2 ILE 96 3.93 13 0.73 1.30 +++ * + ++++++++ # peak 3248 # SUP 1.93 Upper QD2 LEU 76 - HN TYR 81 4.35 9 0.53 1.14 + ++* + +++ + # peak 3269 # SUP 1.95 Upper HA PHE 32 - HG3 PRO 33 4.52 13 0.73 1.41 ++ ++++ *+++++ + # peak 3292 # SUP 5.49 Upper HG2 PRO 33 - QG PRO 35 2.95 20 1.58 2.38 +++++++++++++++++++* # peak 3294 # SUP 6.59 Upper HD3 PRO 33 - QG PRO 35 3.85 10 0.67 1.73 +* ++ ++ + + ++ # peak 3295 # SUP 5.72 Upper HA PHE 32 - QG PRO 35 4.52 7 0.66 1.98 +* ++ ++ + # peak 3299 # SUP 3.11 Upper QG1 VAL 7 - HD2 ARG+ 88 4.03 6 0.39 1.12 + + *++ + # peak 3310 # SUP 4.97 Upper QG1 VAL 7 - HD1 TRP 67 5.13 20 3.09 3.42 ++++++++++++*+++++++ # peak 81 # SUP 0.29 Upper QG1 VAL 7 - HE3 TRP 67 5.21 20 1.87 3.07 *+++++++++++++++++++ # peak 106 # SUP 3.46 Upper QD2 LEU 82 - QD TYR 93 5.01 20 1.31 1.93 ++++++++++++++++++*+ # peak 121 # SUP 1.41 QG2 VAL 52 - QD TYR 93 # SUP 0.22 Upper QE TYR 93 - HN ILE 95 5.50 10 0.63 0.99 + ++ + ++ + ++* # peak 133 # SUP 4.28 Upper QD TYR 45 - HN ARG+ 48 5.37 13 0.72 1.19 ++*+ +++++ ++++ # peak 185 # SUP 1.09 Upper HA TYR 31 - QE TYR 31 4.81 12 0.57 0.73 ++ *++++++ +++ # peak 198 # SUP 3.97 HA GLU- 6 - QE TYR 31 # SUP 1.09 QE TYR 97 - HA1 GLY 98 # SUP 2.73 Upper QE TYR 97 - HN GLY 98 5.27 15 0.79 1.26 + ++ ++ +++++ +++*+ # peak 201 # SUP 2.07 Upper QD TYR 31 - HB VAL 61 5.35 6 0.45 1.28 ++ + * + + # peak 214 # SUP 0.99 HB3 PRO 25 - QD TYR 31 # SUP 0.02 Upper QE PHE 32 - HG2 ARG+ 53 4.92 12 0.75 1.97 ++++ + +*+ ++++ # peak 244 # SUP 1.08 QE PHE 32 - HG3 ARG+ 53 # SUP 1.37 HB3 LYS+ 17 - QE PHE 32 # SUP 0.02 QE PHE 32 - HD2 LYS+ 55 # SUP 0.57 QE PHE 32 - HG LEU 42 # SUP 0.02 Upper HB2 SER 18 - HZ2 TRP 67 5.50 11 0.82 2.20 +++ + ++++++* # peak 246 # SUP 1.39 HA VAL 7 - HZ2 TRP 67 # SUP 0.54 HZ2 TRP 67 - HA ASN 69 # SUP 0.17 Upper QD PHE 36 - QE LYS+ 55 4.54 7 0.52 1.84 ++ + +*+ + # peak 251 # SUP 2.20 QD PHE 36 - HB2 ASP- 89 # SUP 0.02 Upper QD PHE 36 - QE MET 54 4.76 11 0.77 1.42 +++ *+++ + +++ # peak 254 # SUP 1.74 QD PHE 36 - HD3 LYS+ 56 # SUP 0.88 Upper HN GLN 8 - QD PHE 32 5.50 7 0.46 1.51 + + * + + ++ # peak 257 # SUP 0.68 Upper HN LEU 26 - QD PHE 28 5.24 8 0.53 1.00 + + + * ++++ # peak 281 # SUP 3.16 Angle PHI VAL 7 213.00 271.00 6 7.65 34.57 ++ + *+ + Angle PSI VAL 7 141.00 161.00 16 16.57 34.25 +++++ ++++ +++++*+ Angle PHI GLN 8 224.00 260.00 19 25.35 36.81 +++++ +++++*++++++++ Angle PSI GLN 8 146.00 172.00 10 6.19 26.00 + + ++ ++* ++ + Angle PHI PHE 9 190.00 234.00 13 9.84 32.58 * +++ +++++ +++ + Angle PSI PHE 9 150.00 170.00 11 5.16 14.68 ++*+ + +++++ + Angle PHI MET 10 222.00 256.00 17 13.74 26.40 +++++ +*+++++ ++ +++ Angle PSI MET 10 134.00 158.00 20 21.19 30.62 ++*+++++++++++++++++ Angle PHI LYS+ 11 206.00 236.00 10 5.46 23.21 + + * ++ +++++ Angle PSI PRO 12 134.00 146.00 11 6.02 15.96 ++++ ++++*++ Angle PHI PHE 13 227.00 293.00 20 25.98 36.71 ++*+++++++++++++++++ Angle PSI PHE 13 119.00 139.00 11 7.67 22.88 ++ + ++++ + * ++ Angle PHI ILE 14 232.00 270.00 6 3.73 14.18 * ++ ++ + Angle PSI ILE 14 90.00 142.00 10 8.01 22.28 + ++ * ++++ ++ Angle PHI SER 15 286.00 306.00 6 3.14 16.52 +* + ++ + Angle PHI GLU- 16 277.00 299.00 16 8.50 14.98 ++ +++++++ *+ +++++ Angle PHI LYS+ 17 250.00 290.00 20 27.03 37.99 +++++++++++*++++++++ Angle PSI LYS+ 17 320.00 0.00 14 7.25 16.06 +++++ + + +++ + ++* Angle PHI SER 21 200.00 268.00 6 4.06 17.48 + + + + + * Angle PSI SER 21 142.00 168.00 12 5.81 13.37 ++++ ++ ++++ *+ Angle PHI LEU 22 221.00 273.00 13 11.04 32.03 +++++* ++ ++ + + + Angle PHI ILE 24 247.00 301.00 10 6.08 15.59 +++* ++ + + ++ Angle PSI ILE 24 110.00 132.00 20 29.00 53.12 ++++++*+++++++++++++ Angle PSI PRO 25 134.00 158.00 16 15.39 26.18 ++ ++++ ++++++* +++ Angle PHI LEU 26 286.00 310.00 8 3.97 10.22 + + + * ++ ++ Angle PSI LEU 26 313.00 337.00 19 10.31 15.52 ++++*++++++++++ ++++ Angle PHI GLY 27 283.00 303.00 19 11.74 18.56 ++++++++++++++*+++ + Angle PSI GLY 27 324.00 350.00 14 9.11 21.69 +++++* ++++++++ Angle PHI PHE 28 272.00 306.00 6 3.76 12.42 ++ + + +* Angle PSI PHE 28 309.00 339.00 8 5.89 41.32 ++ + *+++ + Angle PHI ASN 29 284.00 304.00 16 8.60 16.41 +++ + ++ +++++ +*+++ Angle PSI ASN 29 314.00 336.00 19 11.45 25.79 ++++++++++++*+++ +++ Angle PSI GLU- 30 314.00 348.00 16 14.22 65.34 ++ +++++++ +* +++++ Angle PHI TYR 31 253.00 291.00 16 10.34 18.19 ++++ +++++ ++++*+ + Angle PSI TYR 31 333.00 9.00 14 10.27 31.04 + ++ ++++ ++++*+ + Angle PSI PRO 33 137.00 161.00 20 69.16 110.91 +++++++++++++++++++* Angle PHI ALA 34 211.00 263.00 13 59.59 97.90 ++ ++++ ++++*+ + Angle PSI ALA 34 132.00 160.00 20 110.10 150.15 +++++++++++++++++++* Angle PSI PRO 35 131.00 155.00 20 105.06 155.75 ++++++++++++*+++++++ Angle PHI PHE 36 224.00 290.00 20 48.37 62.01 +++++++++++++++++++* Angle PSI PHE 36 109.00 147.00 20 91.27 158.46 ++++*+++++++++++++++ Angle PSI PRO 37 137.00 159.00 16 49.17 141.36 +++ +++++++*+ ++ ++ Angle PHI THR 39 206.00 248.00 19 26.25 40.30 ++++++++++ +++++*+++ Angle PHI VAL 40 212.00 240.00 10 4.86 11.83 + +++ ++++ * + Angle PHI LEU 42 218.00 250.00 9 6.94 24.86 + + + * ++ ++ + Angle PHI LEU 43 234.00 258.00 9 4.50 18.18 ++ ++ + ++*+ Angle PSI LEU 43 139.00 169.00 15 10.01 22.48 +++++ +*+++ + ++ ++ Angle PHI ASP- 44 208.00 246.00 7 11.70 44.37 + ++ +*++ Angle PSI ASP- 44 137.00 167.00 15 6.99 15.62 + +++ ++* +++++ +++ Angle PHI ARG+ 48 271.00 299.00 10 5.13 16.46 ++ + ++ *++++ Angle PSI ARG+ 48 137.00 157.00 8 4.03 9.71 + ++ * + + + + Angle PSI TRP 50 116.00 142.00 15 8.59 21.32 ++*++ ++ +++ + ++++ Angle PHI THR 51 246.00 274.00 20 20.47 27.73 +++++*++++++++++++++ Angle PSI THR 51 115.00 135.00 18 11.82 23.26 ++ ++++* +++++++++++ Angle PHI VAL 52 235.00 257.00 9 5.46 20.65 ++ +++ *+ + + Angle PSI VAL 52 119.00 155.00 6 3.60 13.41 + ++ + +* Angle PHI ARG+ 53 211.00 257.00 7 3.59 16.11 + +* + + + + Angle PSI ARG+ 53 121.00 153.00 7 4.68 15.13 + +++ *+ + Angle PHI MET 54 223.00 249.00 17 14.73 39.81 ++++++ +++++ *+++++ Angle PSI MET 54 122.00 158.00 9 3.67 10.03 + +++++ + + * Angle PHI LYS+ 55 208.00 238.00 6 3.12 13.24 + +* + + + Angle PSI LYS+ 55 126.00 160.00 12 8.97 25.44 ++ +* + ++ +++ ++ Angle PHI LYS+ 56 241.00 267.00 11 7.06 22.27 + +++ *+++ + ++ Angle PSI LYS+ 56 108.00 128.00 13 10.11 26.22 + ++++ +++++++ * Angle PSI ARG+ 57 99.00 131.00 19 13.07 37.02 ++++++++++ +++*+++++ Angle PHI GLU- 59 249.00 269.00 13 8.17 16.52 * ++++ +++ +++ ++ Angle PSI GLU- 59 320.00 2.00 10 5.96 17.85 +++ ++ +* ++ + Angle PSI LYS+ 60 130.00 170.00 11 7.46 28.55 + + + + +* +++++ Angle PHI PHE 62 219.00 251.00 13 10.01 24.91 +++ +++ + + + +* ++ Angle PSI PHE 62 133.00 161.00 12 8.53 30.33 ++ + ++*+++ ++ + Angle PHI LEU 63 258.00 278.00 17 11.62 21.76 ++ ++*++++ ++++++++ Angle PSI LEU 63 104.00 142.00 14 9.77 26.59 +* ++++ ++ +++ + ++ Angle PHI VAL 65 277.00 303.00 19 18.22 39.42 +++++++++++++*+++ ++ Angle PSI VAL 65 123.00 143.00 12 8.60 20.29 +++ + +* ++++ ++ Angle PHI TRP 67 288.00 308.00 11 7.83 22.13 +++* + + + + ++ + Angle PHI ASN 69 283.00 303.00 7 3.32 11.34 +++ ++ + * Angle PSI ASN 69 310.00 330.00 8 4.06 13.55 + + ++ + ++ * Angle PHI LYS+ 72 290.00 310.00 18 12.08 25.31 * +++++++++++++++++ Angle PHI ASP- 73 283.00 303.00 13 7.78 17.89 + ++ +++ ++ + ++ * + Angle PSI ASP- 73 321.00 341.00 7 3.83 14.66 ++ + + + + * Angle PSI ASN 74 340.00 14.00 9 6.35 21.15 +++ + *++ + + Angle PHI LEU 76 50.00 70.00 17 12.90 24.60 ++ ++ ++ ++++++++++* Angle PSI LEU 76 7.00 49.00 6 5.68 39.48 * + + ++ + Angle PHI ASP- 78 273.00 307.00 17 10.90 19.28 ++ ++*+++ + ++++++++ Angle PSI ASP- 78 121.00 141.00 7 6.02 24.42 + + + ++ *+ Angle PHI LYS+ 80 239.00 279.00 6 3.13 6.54 ++ + + + * Angle PSI LYS+ 80 135.00 163.00 19 13.98 25.25 +++++*++++ +++++++++ Angle PSI TYR 81 130.00 158.00 7 5.16 17.58 + *++ + + + Angle PHI LEU 82 225.00 249.00 10 7.32 30.81 +*+ + +++ + + + Angle PSI LEU 82 123.00 155.00 12 5.87 15.05 *++ ++++ +++++ Angle PHI GLN 83 212.00 248.00 8 3.84 10.26 + +++ +* ++ Angle PSI GLN 83 125.00 145.00 14 13.28 60.28 +++ *+ +++++ ++ ++ Angle PHI PHE 84 232.00 258.00 10 5.54 14.11 ++ +++ + + +*+ Angle PSI PHE 84 118.00 138.00 12 8.02 28.47 *+ + ++++++ ++ + Angle PHI ILE 85 234.00 262.00 12 6.25 20.58 +*+++ + + +++++ Angle PSI ILE 85 116.00 136.00 12 26.40 79.20 + ++++ + + +*++ + Angle PHI TYR 86 233.00 253.00 15 14.85 32.28 ++++++++ + + ++* ++ Angle PSI TYR 86 125.00 157.00 14 10.02 20.00 ++++ +++ *++++ ++ Angle PSI ARG+ 90 109.00 147.00 20 35.87 48.81 +++++++*++++++++++++ Angle PHI THR 91 224.00 256.00 20 32.92 59.07 +++++++++++*++++++++ Angle PSI THR 91 118.00 140.00 15 10.30 34.44 +++ ++++ ++ ++++*+ Angle PHI PHE 92 232.00 254.00 13 9.49 25.37 ++ * ++++ ++ ++++ Angle PHI TYR 93 236.00 268.00 15 15.14 59.33 ++ ++++ +++++++*+ Angle PSI TYR 93 114.00 136.00 17 13.10 23.62 ++++++*+ +++++++++ Angle PSI VAL 94 118.00 156.00 12 7.92 19.35 ++* + ++ ++ +++ + Angle PSI ILE 95 117.00 143.00 10 5.85 19.98 * + + +++++++ Angle PHI ILE 96 242.00 266.00 11 7.36 21.85 ++++++ + + * + + Angle PSI TYR 97 113.00 167.00 16 9.45 21.14 +++++++ ++*++++ ++ 212 violated distance constraints. 108 violated angle constraints. RMSDs for residues 5..95: Average backbone RMSD to mean : 1.23 +/- 0.26 A (0.87..1.79 A) Average heavy atom RMSD to mean : 1.83 +/- 0.27 A (1.44..2.32 A)