Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 238.86 99 156.0 2.67 94 64.3 0.66 69 1380.3151.86 2 248.11 102 163.8 2.64 119 75.5 0.71 64 1302.5111.26 3 248.20 92 158.4 3.26 105 69.5 0.66 65 1393.1133.18 4 249.44 91 159.2 2.63 121 78.2 0.74 71 1385.8112.20 5 252.15 101 161.9 2.85 113 74.4 0.72 67 1295.4136.29 6 254.08 99 164.8 2.50 121 74.8 0.81 71 1360.0109.29 7 254.96 97 169.2 2.68 112 73.6 0.67 75 1414.4114.15 8 255.32 105 165.3 2.80 111 73.1 0.80 64 1382.7114.14 9 256.39 110 169.1 2.66 120 73.8 0.65 67 1375.7111.74 10 256.81 104 161.2 3.07 111 73.9 0.67 66 1321.9135.67 11 257.36 101 168.4 2.48 145 85.6 0.77 69 1399.6112.41 12 258.24 95 158.9 2.42 130 79.7 0.80 70 1424.4149.84 13 258.82 113 172.2 2.70 97 70.5 0.75 70 1315.7111.22 14 259.29 94 164.5 3.31 113 71.8 0.68 64 1323.6126.26 15 260.04 106 168.5 2.91 124 71.3 0.71 62 1245.6152.77 16 261.79 94 162.1 2.95 115 70.8 0.77 75 1563.3156.39 17 261.88 101 168.6 2.85 138 80.8 0.73 69 1419.5111.84 18 262.42 106 161.9 2.54 122 74.7 0.61 71 1492.8152.19 19 262.59 95 166.5 3.15 122 78.0 0.67 69 1382.9145.15 20 262.62 101 164.8 2.80 129 82.3 0.75 61 1300.5135.44 Ave 255.97 100 164.3 2.79 118 74.8 0.72 68 1374.0129.17 +/- 6.00 6 4.2 0.25 12 4.8 0.06 4 70.6 17.10 Min 238.86 91 156.0 2.42 94 64.3 0.61 61 1245.6109.29 Max 262.62 113 172.2 3.31 145 85.6 0.81 75 1563.3156.39 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 GLU- 16 - HB2 LYS+ 17 4.39 6 0.46 1.31 + + * + + + # peak 851 # SUP 6.96 Upper HN LYS+ 20 - HA LEU 22 5.07 7 0.53 0.96 +* +++ + + # peak 909 # SUP 1.71 HA LYS+ 17 - HN LYS+ 20 # SUP 0.33 Upper HN LYS+ 20 - HB3 GLU- 23 4.44 6 0.38 1.07 ++ + * + + # peak 912 # SUP 2.59 HN LYS+ 20 - HG3 LYS+ 72 # SUP 1.28 HG3 LYS+ 17 - HN LYS+ 20 # SUP 0.99 Upper HB ILE 14 - HN LYS+ 20 4.34 8 0.51 1.53 +* ++ ++ + + # peak 913 # SUP 0.96 HN LYS+ 20 - HB2 GLU- 23 # SUP 2.10 Upper HG2 PRO 33 - HN ALA 34 3.95 7 0.46 1.46 + + + +* ++ # peak 1059 # SUP 3.17 HN ALA 34 - HB2 ARG+ 53 # SUP 0.08 Upper HN PHE 36 - HB3 PRO 37 4.40 15 0.80 1.28 ++++++++*+ ++ + ++ # peak 1068 # SUP 3.74 HN PHE 36 - HG2 MET 54 # SUP 0.57 Upper HB3 PRO 33 - HN PHE 36 5.12 8 0.41 0.85 * ++ ++ + + + # peak 1069 # SUP 1.08 HN PHE 36 - QB MET 54 # SUP 0.08 HG3 PRO 33 - HN PHE 36 # SUP 0.78 Upper HN VAL 40 - HA LEU 42 5.38 17 0.86 1.41 ++ + ++++++*+++ ++++ # peak 1094 # SUP 1.53 HN VAL 40 - HA THR 91 # SUP 0.98 Upper HG12 ILE 38 - HN VAL 40 5.22 11 0.67 1.97 + + ++++ + + * + + # peak 1101 # SUP 1.60 HN VAL 40 - HB2 LYS+ 55 # SUP 0.45 Upper QG1 VAL 40 - HN LEU 42 5.11 7 0.33 0.98 + + + + *++ # peak 1115 # SUP 2.96 Upper HA LEU 42 - HN ASP- 44 4.69 20 1.26 1.61 *+++++++++++++++++++ # peak 1139 # SUP 3.10 HN ASP- 44 - HA THR 91 # SUP 0.25 Upper HN ARG+ 48 - HN TRP 50 4.99 20 0.93 1.12 ++*+++++++++++++++++ # peak 1161 # SUP 3.25 Upper HN ARG+ 53 - QB MET 54 4.56 19 1.04 1.33 *++ ++++++++++++++++ # peak 1195 # SUP 3.18 Upper HA PRO 33 - HN MET 54 5.41 7 0.58 1.89 + + + + * ++ # peak 1202 # SUP 0.70 HA ILE 38 - HN MET 54 # SUP 0.55 Upper QG2 VAL 52 - HN MET 54 5.22 9 0.40 1.25 + + * + ++ +++ # peak 1203 # SUP 1.89 HN MET 54 - HG3 LYS+ 56 # SUP 2.67 Upper HB2 PRO 33 - HN LYS+ 55 5.49 13 0.82 1.51 + ++* ++++ + + + ++ # peak 1217 # SUP 1.72 HN LYS+ 55 - QG GLU- 59 # SUP 0.49 Upper QD1 ILE 38 - HN ARG+ 57 5.05 7 0.46 0.98 + + * ++ + + # peak 1246 # SUP 1.24 HN ARG+ 57 - QG2 THR 64 # SUP 0.35 QD1 ILE 38 - HN GLY 58 # SUP 0.21 Upper HB2 GLU- 23 - HE1 TRP 67 5.50 18 1.10 1.63 +++++++++* ++ ++++++ # peak 1347 # SUP 1.34 HD3 LYS+ 55 - HE1 TRP 67 # SUP 0.33 Upper HG3 GLU- 68 - HN PHE 70 4.27 7 0.52 0.80 +* ++++ + # peak 1426 # SUP 5.10 Upper HG3 GLU- 68 - HN ASP- 73 4.85 20 1.08 1.75 ++++++++++*+++++++++ # peak 1452 # SUP 1.15 Upper HN ASN 75 - QD2 LEU 82 5.50 15 0.77 1.17 +++ +++*+ ++ +++++ # peak 1472 # SUP 1.75 Upper HB3 PHE 13 - HN LEU 76 4.79 17 0.90 1.57 ++ ++++++ ++++ ++*++ # peak 1481 # SUP 0.75 HN LEU 76 - HB3 TYR 81 # SUP 0.38 Upper HA LYS+ 80 - HN LEU 82 4.97 20 1.27 1.52 +++++++++++++++++++* # peak 1544 # SUP 0.80 Upper HN PHE 13 - HN TYR 81 5.34 16 0.73 1.18 +++++ ++ +++++* +++ # peak 1549 # SUP 1.09 HN MET 10 - HN TYR 81 # SUP 2.13 Upper HE22 GLN 8 - HN VAL 94 5.14 20 1.56 2.33 +++++++++++*++++++++ # peak 1663 # SUP 1.25 Upper QB ALA 34 - HN PHE 36 4.02 16 0.91 1.54 ++++++++*+ +++ + ++ # peak 1476 # SUP 3.38 Upper QB ALA 34 - HB2 PRO 37 3.86 16 1.24 1.83 ++++++++++ +++ + *+ # peak 1479 # SUP 3.89 Upper QB ALA 34 - HB3 PRO 37 3.69 16 1.25 1.92 ++++++++++ ++* + ++ # peak 1480 # SUP 3.89 Upper HA1 GLY 5 - QG2 VAL 52 4.36 8 0.47 1.15 + + + + *+ ++ # peak 1511 # SUP 1.48 QG2 VAL 52 - HA2 GLY 66 # SUP 1.41 HA1 GLY 5 - HB3 ARG+ 48 # SUP 0.28 Upper HB2 GLN 8 - QG2 ILE 85 4.25 8 0.46 1.20 + + + + ++ +* # peak 1517 # SUP 5.62 Upper HA MET 10 - HA GLN 83 3.75 9 0.48 1.21 + + +*+ ++ + + # peak 1566 # SUP 2.30 Upper QG2 ILE 14 - HN LEU 26 3.98 12 0.73 1.12 ++ ++ ++ +*+ + ++ # peak 1642 # SUP 0.63 QG2 ILE 85 - HN ASP- 87 # SUP 1.31 Upper HA GLU- 16 - QD1 LEU 26 4.36 7 0.37 1.18 *+ ++ ++ + # peak 1665 # SUP 2.36 HA GLU- 16 - QD2 LEU 26 # SUP 3.22 Upper HB3 GLU- 16 - QD1 LEU 26 3.63 6 0.45 0.93 * ++ + + + # peak 1669 # SUP 2.36 HB3 GLU- 16 - QD2 LEU 26 # SUP 2.29 Upper HB3 SER 15 - HN LYS+ 17 3.97 18 1.00 1.52 +++++ ++++++++++++ * # peak 1684 # SUP 7.32 Upper HN ILE 14 - HB3 SER 15 3.88 20 2.08 2.50 +++++*++++++++++++++ # peak 1685 # SUP 3.28 Upper HB2 SER 15 - HN LYS+ 17 3.78 20 1.17 1.76 ++++++++++++*+++++++ # peak 1689 # SUP 5.47 Upper HB2 SER 15 - HN ASP- 78 4.23 11 0.63 1.30 ++ + + ++ + + ++* # peak 1691 # SUP 1.90 HN PHE 13 - HB2 SER 15 # SUP 0.74 Upper HN LYS+ 17 - HB2 SER 18 4.00 14 0.64 0.92 + + +++++++ *+ ++ + # peak 1709 # SUP 6.55 Upper HB2 LYS+ 20 - HB2 SER 21 4.39 12 0.67 1.17 ++ *+ + ++++++ + # peak 1722 # SUP 2.94 HB2 SER 21 - HB VAL 65 # SUP 1.23 Upper HB2 SER 21 - QD2 LEU 82 3.74 19 1.29 2.23 +++*++++++++ +++++++ # peak 1723 # SUP 1.39 HB2 SER 21 - QG2 VAL 52 # SUP 0.60 QG2 ILE 14 - HB2 SER 21 # SUP 0.50 Upper QD2 LEU 22 - HG LEU 82 3.27 7 0.33 0.91 ++ +*++ + # peak 1750 # SUP 1.89 HG2 ARG+ 53 - QD2 LEU 63 # SUP 3.26 HD2 LYS+ 55 - QD2 LEU 63 # SUP 3.55 HG3 ARG+ 53 - QD2 LEU 63 # SUP 3.88 QD2 LEU 22 - HG LEU 42 # SUP 0.46 HG LEU 42 - QD2 LEU 63 # SUP 0.16 Upper QD1 LEU 22 - HA THR 64 4.67 16 0.89 1.64 ++ +++ +++++ ++ *+++ # peak 1759 # SUP 1.95 Upper QD2 LEU 63 - HA THR 64 3.94 6 0.55 1.42 +++ * + + # peak 1767 # SUP 3.97 QD2 LEU 22 - HA THR 64 # SUP 3.00 HA LYS+ 55 - QD2 LEU 63 # SUP 3.03 Upper HG2 GLU- 23 - QG2 ILE 24 4.10 16 0.75 1.12 ++ +++ +++++++ +*++ # peak 1804 # SUP 2.94 Upper HB2 SER 18 - HA SER 19 3.62 19 0.97 1.33 +*+++++++++ ++++++++ # peak 1841 # SUP 3.47 HB2 SER 18 - HA PRO 25 # SUP 0.63 HA SER 19 - HA LEU 22 # SUP 1.70 Upper HB2 TYR 81 - HG LEU 82 4.34 18 0.83 1.66 +++++ +*+++++++++++ # peak 1903 # SUP 3.95 HB3 LYS+ 17 - HB3 PHE 28 # SUP 0.02 HB3 PHE 28 - HD2 LYS+ 55 # SUP 0.02 Upper HN PHE 36 - HB2 PRO 37 4.02 11 0.78 1.37 + + + + * +++ +++ # peak 1953 # SUP 3.74 Upper HD3 PRO 35 - QE MET 54 4.31 15 0.81 1.32 *+++ ++++ +++++ ++ # peak 1957 # SUP 1.61 Upper HG2 PRO 33 - HD3 PRO 35 3.83 8 0.52 2.14 + + + + +* ++ # peak 1958 # SUP 4.69 HD3 PRO 35 - HG3 MET 54 # SUP 0.83 HD3 PRO 35 - HB2 ARG+ 53 # SUP 0.33 Upper HB3 PRO 33 - HD3 PRO 35 3.41 10 0.67 2.06 + + + + + +* +++ # peak 1959 # SUP 4.72 HD3 PRO 35 - QB MET 54 # SUP 2.14 HG3 PRO 33 - HD3 PRO 35 # SUP 3.04 Upper QB PHE 32 - HD3 PRO 35 4.16 12 0.80 2.05 *+ + ++++ +++ ++ # peak 1960 # SUP 4.33 Upper QB PHE 32 - HD2 PRO 35 4.03 14 1.32 2.63 ++ * ++++ +++ ++++ # peak 1964 # SUP 2.65 Upper HG2 PRO 33 - HD2 PRO 35 3.63 13 0.80 1.40 + *+++++ + + +++ + # peak 1967 # SUP 3.17 HD2 PRO 35 - HG3 MET 54 # SUP 1.81 HD2 PRO 35 - HB2 ARG+ 53 # SUP 1.01 Upper HB3 PRO 33 - HD2 PRO 35 3.71 12 0.59 1.46 ++ + + ++ + + +*++ # peak 1968 # SUP 3.35 HD2 PRO 35 - QB MET 54 # SUP 1.18 HG3 PRO 33 - HD2 PRO 35 # SUP 1.90 Upper HD2 PRO 33 - HD3 PRO 35 4.54 11 0.90 2.18 * + + + + +++ +++ # peak 1975 # SUP 2.96 Upper QB PHE 32 - HA ALA 34 4.68 16 1.22 2.20 ++++++++++ +++ + +* # peak 1995 # SUP 3.43 Upper HA PRO 33 - HN THR 39 4.82 18 1.24 2.23 ++ ++++++++++ +++*++ # peak 2000 # SUP 1.14 HA PRO 33 - HN LYS+ 60 # SUP 0.02 Upper HB2 PRO 33 - HN ILE 38 4.07 13 0.86 2.91 ++ + ++++ +++ *++ # peak 2002 # SUP 2.07 Upper HB2 PRO 33 - HA ALA 34 4.36 16 0.76 1.02 +++*++++++ +++ + ++ # peak 2005 # SUP 3.82 HB2 PRO 33 - HA LYS+ 55 # SUP 3.91 Upper HB2 PRO 33 - HG13 ILE 38 4.36 8 0.47 1.70 + +++ + + + * # peak 2006 # SUP 2.09 HB2 PRO 33 - HB2 LEU 63 # SUP 0.02 Upper HG3 PRO 33 - HE2 LYS+ 56 4.04 7 0.42 1.10 * ++ ++ + + # peak 2018 # SUP 2.73 Upper HG2 PRO 33 - HD2 PRO 35 4.11 20 1.29 2.46 +++++++++++++*++++++ # peak 2020 # SUP 3.17 Upper HG2 PRO 33 - HA LYS+ 55 4.66 16 0.70 0.98 ++++++++++ ++* + ++ # peak 2024 # SUP 2.36 HG2 PRO 33 - HA ALA 34 # SUP 6.08 Upper QD1 ILE 38 - QG LYS+ 55 2.97 16 0.96 1.95 ++++++++++ +++ + *+ # peak 2053 # SUP 1.28 QB ALA 34 - QD1 ILE 38 # SUP 2.40 Upper QG2 ILE 38 - HA THR 39 4.39 16 0.87 1.19 +++ ++ ++++++ +++*+ # peak 2067 # SUP 4.89 Upper QD1 ILE 38 - HA LYS+ 55 4.18 10 0.79 1.86 + + + * + + + +++ # peak 2068 # SUP 2.07 QD1 ILE 38 - HA THR 64 # SUP 0.02 Upper HN ILE 38 - QD1 ILE 38 3.76 10 0.36 0.84 + + +*++ + + + + # peak 2081 # SUP 6.26 Upper HB ILE 38 - HN THR 39 3.69 12 0.51 1.01 +++ *+++ + ++ + + # peak 2085 # SUP 6.75 Upper HG2 PRO 33 - QG1 VAL 40 3.26 14 0.74 1.23 + ++ ++++ ++ + +++* # peak 2103 # SUP 1.51 HB ILE 38 - QG1 VAL 40 # SUP 0.79 QG1 VAL 40 - HG3 MET 54 # SUP 1.75 QG1 VAL 40 - HB2 ARG+ 53 # SUP 1.95 QG1 VAL 40 - HB VAL 52 # SUP 1.38 Upper HB2 ASP- 41 - HB2 LEU 43 4.67 15 0.87 1.38 + + +++++ +++ +*+++ # peak 2124 # SUP 1.19 Upper QD1 LEU 42 - QD1 LEU 76 3.28 6 0.41 0.85 + + + +* + # peak 2163 # SUP 1.41 QD1 LEU 42 - QD2 LEU 76 # SUP 1.29 Upper QD1 LEU 42 - QD2 LEU 43 3.37 7 0.44 1.53 ++++*+ + # peak 2165 # SUP 5.61 QG2 VAL 40 - QD1 LEU 42 # SUP 0.88 QD1 LEU 42 - QD1 ILE 95 # SUP 1.15 Upper QD2 LEU 42 - QD1 LEU 76 3.49 7 0.53 1.18 + + +++ *+ # peak 2175 # SUP 1.21 QD2 LEU 42 - QD2 LEU 76 # SUP 1.28 Upper HA LEU 42 - HG LEU 43 4.53 18 1.07 1.68 +++++ +++++++++++*+ # peak 2233 # SUP 6.81 HG LEU 43 - HA THR 91 # SUP 0.75 Upper QD1 LEU 43 - HB3 ARG+ 48 2.56 8 0.47 1.19 +++ * + + + + # peak 2243 # SUP 1.69 QD1 LEU 43 - QG2 VAL 52 # SUP 1.33 QD1 LEU 43 - QD2 LEU 82 # SUP 0.37 Upper QD2 LEU 43 - QB SER 49 2.78 17 0.82 1.37 +++++* +++++ +++ +++ # peak 2246 # SUP 4.97 Upper HA LEU 43 - QD2 LEU 43 2.97 14 0.69 0.96 ++ + ++++ ++ ++*++ # peak 2248 # SUP 5.46 Upper HB3 LEU 43 - HN PHE 92 4.53 6 0.55 1.26 ++ + + + * # peak 2268 # SUP 2.04 Upper HN ARG+ 48 - HA SER 49 4.18 19 0.67 0.70 +++++++*++++++++ +++ # peak 2302 # SUP 5.19 Upper HG LEU 43 - QB SER 49 3.87 12 0.64 1.18 ++ ++*++ +++ ++ # peak 2325 # SUP 2.96 Upper HN ARG+ 48 - QB SER 49 4.39 20 1.26 1.41 ++++++++++++*+++++++ # peak 2332 # SUP 5.19 Upper HN ARG+ 48 - HB3 TRP 50 4.75 19 1.17 1.53 +++++++++++++*++ +++ # peak 2341 # SUP 1.46 Upper QG2 THR 51 - HA VAL 52 3.68 20 1.45 1.78 +*++++++++++++++++++ # peak 2351 # SUP 3.55 HA THR 39 - QG2 THR 51 # SUP 0.75 Upper HN TRP 50 - QG2 THR 51 3.25 17 0.94 1.47 * ++++ ++++++++++++ # peak 2361 # SUP 2.84 Upper HN VAL 40 - HA VAL 52 4.56 6 0.50 1.36 * +++ ++ # peak 2367 # SUP 2.32 Upper QG2 VAL 52 - QD1 LEU 63 3.16 8 0.46 0.89 + + + + + +*+ # peak 2386 # SUP 5.39 QG2 VAL 52 - QG1 VAL 71 # SUP 0.02 Upper QG2 VAL 52 - HB3 LEU 63 3.25 9 0.67 1.93 +* + ++++ ++ # peak 2389 # SUP 3.08 QG2 VAL 52 - QD1 LEU 82 # SUP 0.02 Upper QG2 VAL 52 - HA THR 64 4.09 13 0.79 1.45 + +*++ +++++++ + # peak 2396 # SUP 2.60 HA TRP 50 - QG2 VAL 52 # SUP 1.86 Upper QG1 VAL 52 - HA THR 64 3.99 8 0.62 1.81 + ++ + * ++ + # peak 2397 # SUP 4.28 QG1 VAL 52 - HA LYS+ 55 # SUP 0.12 Upper QG1 VAL 52 - HA TRP 67 3.64 10 0.65 1.39 + + + ++++ + *+ # peak 2398 # SUP 4.00 QG1 VAL 52 - HB THR 64 # SUP 3.87 Upper HB THR 51 - QG1 VAL 52 4.26 20 1.22 1.61 +++++*++++++++++++++ # peak 2399 # SUP 3.94 HA1 GLY 5 - QG1 VAL 52 # SUP 0.75 Upper HB3 ARG+ 53 - HN VAL 65 3.97 7 0.38 1.05 + * + + +++ # peak 2417 # SUP 1.82 HB3 ARG+ 53 - HN LEU 63 # SUP 0.58 HN ASP- 41 - HB3 ARG+ 53 # SUP 0.10 Upper HB2 ARG+ 53 - HN VAL 65 4.07 6 0.26 0.81 + + * + + + # peak 2421 # SUP 3.00 HG3 MET 54 - HN LEU 63 # SUP 4.72 HN ASP- 41 - HB2 ARG+ 53 # SUP 1.76 HG3 MET 54 - HN VAL 65 # SUP 1.67 HB2 ARG+ 53 - HN LEU 63 # SUP 0.91 HN ASP- 41 - HG3 MET 54 # SUP 1.54 Upper QE MET 54 - QD1 LEU 63 3.23 9 0.49 1.87 + + + +*++ ++ # peak 2430 # SUP 4.26 Upper HB VAL 40 - QE MET 54 3.67 11 1.33 3.31 + + + + + *++ +++ # peak 2437 # SUP 0.49 QE MET 54 - QG GLU- 59 # SUP 0.02 QG GLU- 16 - QE MET 54 # SUP 0.02 Upper QE MET 54 - QE LYS+ 55 3.79 17 1.08 1.62 ++++ ++++++++ +*++ + # peak 2439 # SUP 5.37 QE MET 54 - HE3 LYS+ 60 # SUP 0.72 Upper HD2 PRO 35 - QE MET 54 3.88 14 1.46 2.70 ++++++++ + * ++ ++ # peak 2441 # SUP 1.39 Upper HA PHE 32 - QE MET 54 4.07 9 0.55 1.74 + * + + + + +++ # peak 2444 # SUP 1.44 Upper HG3 MET 54 - HB THR 64 4.20 18 1.00 1.72 +++ +++++++++* +++++ # peak 2448 # SUP 0.64 HB2 ARG+ 53 - HB THR 64 # SUP 1.25 HB2 ARG+ 53 - HA TRP 67 # SUP 0.43 HG3 MET 54 - HA TRP 67 # SUP 0.08 Upper HB3 LYS+ 11 - HG LEU 22 3.78 9 0.51 0.87 + *++ + ++ ++ # peak 2458 # SUP 1.98 QB MET 54 - QG2 VAL 61 # SUP 1.45 HG LEU 22 - QB MET 54 # SUP 0.68 HB3 LYS+ 11 - HB2 LEU 76 # SUP 0.29 Upper HA LYS+ 55 - HD3 LYS+ 55 3.19 15 0.85 1.29 ++*+++ + + +++++ ++ # peak 2499 # SUP 5.77 Upper QD1 ILE 38 - HB3 LYS+ 56 3.20 10 1.00 2.67 * + + + + + + +++ # peak 2531 # SUP 3.48 Upper HE2 LYS+ 56 - HN ARG+ 57 4.41 13 0.73 1.85 ++ ++ ++++ *+ + ++ # peak 2570 # SUP 4.66 HE2 LYS+ 56 - HN GLY 58 # SUP 1.02 Upper HG12 ILE 24 - QG2 VAL 61 3.18 15 0.73 1.45 ++ +*++++++ +++++ # peak 2612 # SUP 3.07 QG2 VAL 61 - QG2 VAL 65 # SUP 0.16 QG2 ILE 38 - QG2 VAL 61 # SUP 0.02 Upper HA LYS+ 55 - QG2 VAL 61 4.01 19 1.57 2.22 +++++++++++*++++++ + # peak 2620 # SUP 3.45 Upper HN ASN 29 - QG2 VAL 61 3.81 13 0.62 1.01 +++* +++ ++ + +++ # peak 2631 # SUP 2.61 Upper HG3 ARG+ 53 - QD1 LEU 63 4.36 8 0.59 1.30 + +++ + +* + # peak 2659 # SUP 2.60 HB2 LYS+ 55 - QD1 LEU 63 # SUP 2.88 HD2 LYS+ 55 - QD1 LEU 63 # SUP 2.40 HB VAL 61 - QD1 LEU 63 # SUP 0.24 Upper HA THR 64 - HA VAL 65 4.14 17 0.70 0.84 + ++++ ++++++++++*+ # peak 2703 # SUP 3.61 Upper QG1 VAL 65 - HN GLU- 68 4.18 14 0.67 0.96 ++++ + +++* ++ ++ + # peak 2719 # SUP 1.97 Upper QG2 VAL 65 - HN GLU- 68 3.51 20 1.08 1.53 ++++++++++++*+++++++ # peak 2722 # SUP 2.49 Upper HD3 LYS+ 55 - HG3 GLU- 68 4.12 20 2.14 2.91 ++++++++++++++*+++++ # peak 2735 # SUP 1.11 HB2 GLU- 23 - HG3 GLU- 68 # SUP 0.57 HB3 LYS+ 55 - HG3 GLU- 68 # SUP 1.12 Upper HA VAL 71 - QD2 LEU 82 3.95 16 0.81 1.44 +++ +++*+ ++ ++++++ # peak 2771 # SUP 0.75 QG2 VAL 52 - HA VAL 71 # SUP 0.39 Upper QG1 VAL 71 - HN LEU 76 3.17 20 1.29 1.45 +*++++++++++++++++++ # peak 2800 # SUP 1.17 Upper QD2 LEU 76 - HB2 TYR 97 4.22 7 0.49 0.94 * +++ + + + # peak 2871 # SUP 2.43 QE LYS+ 11 - QD2 LEU 76 # SUP 0.71 QE LYS+ 72 - QD2 LEU 76 # SUP 0.66 Upper HG LEU 42 - QD1 LEU 76 4.15 8 0.54 1.47 +++*+ +++ # peak 2879 # SUP 1.44 QE MET 10 - QD1 LEU 76 # SUP 0.77 HB3 LYS+ 11 - QD1 LEU 76 # SUP 0.83 Upper HN LEU 76 - QD1 LEU 76 3.50 6 0.43 0.80 +*+ + ++ # peak 2899 # SUP 7.51 Upper HN LYS+ 72 - QD1 LEU 76 4.52 10 0.62 1.26 +++ + +++ +*+ # peak 2900 # SUP 1.46 Upper QG1 VAL 71 - QD1 LEU 82 3.08 9 0.57 0.99 + + + +*+ ++ + # peak 2948 # SUP 1.01 QD1 ILE 24 - QD1 LEU 82 # SUP 0.02 Upper QD2 LEU 22 - QD1 LEU 82 3.31 6 0.36 0.90 + +*++ + # peak 2950 # SUP 3.49 Upper HN MET 10 - QD2 LEU 82 3.92 20 2.21 2.85 ++++*+++++++++++++++ # peak 2987 # SUP 2.47 HG3 LYS+ 56 - HN THR 64 # SUP 2.71 Upper HA TYR 93 - HB VAL 94 4.31 6 0.41 0.93 + + + + +* # peak 3120 # SUP 3.64 HG LEU 43 - HA TYR 93 # SUP 0.75 Upper HN ILE 85 - HA TYR 93 4.25 13 0.58 1.01 +++ + +++ +*+ ++ + # peak 3129 # SUP 2.77 HN TYR 86 - HA TYR 93 # SUP 1.01 Upper HN ILE 85 - QG2 VAL 94 3.99 17 0.83 1.63 ++ + ++++++*+++++++ # peak 3154 # SUP 3.24 HN TYR 86 - QG2 VAL 94 # SUP 0.98 Upper QG2 VAL 94 - HB ILE 95 4.80 11 0.63 0.98 ++++ + + *+ ++ + # peak 3164 # SUP 6.67 Upper HA LYS+ 80 - QG2 ILE 96 4.03 9 0.55 0.95 + +*++ + + + + # peak 3248 # SUP 1.41 Angle PSI VAL 7 141.00 161.00 7 6.16 20.10 + ++* + + + Angle PHI GLN 8 224.00 260.00 8 3.52 11.80 ++ + + +* + + Angle PSI PHE 9 150.00 170.00 20 10.00 17.67 +++++++++++++++++++* Angle PSI MET 10 134.00 158.00 9 5.36 16.67 + +*+ +++ + + Angle PHI LYS+ 11 206.00 236.00 17 12.66 24.08 ++++*+ ++++ +++ ++++ Angle PSI LYS+ 11 131.00 159.00 16 11.62 33.42 ++ ++*++++ +++++ ++ Angle PSI PRO 12 134.00 146.00 20 15.88 24.98 +++++++++++++++++*++ Angle PHI PHE 13 227.00 293.00 11 6.49 19.10 + ++ +++++*+ + Angle PSI PHE 13 119.00 139.00 10 7.20 29.61 +++ +++ * ++ + Angle PHI ILE 14 232.00 270.00 17 9.44 17.46 +*+++ ++++++++++ ++ Angle PHI SER 15 286.00 306.00 14 8.73 18.43 ++ +++++ + *+++++ Angle PSI SER 15 323.00 349.00 12 6.43 20.27 +++ +++ ++ + ++ * Angle PSI GLU- 16 316.00 342.00 7 3.36 9.76 * ++ + + + + Angle PHI LYS+ 17 250.00 290.00 20 17.99 37.42 +++++++++++*++++++++ Angle PSI LYS+ 17 320.00 0.00 9 5.42 17.89 * + +++ + + ++ Angle PHI SER 19 286.00 306.00 7 4.22 12.67 + +++ + +* Angle PHI SER 21 200.00 268.00 13 10.36 26.95 + ++*++ ++++ ++ + Angle PSI SER 21 142.00 168.00 20 24.83 39.74 +++++++++++++++++*++ Angle PHI LEU 22 221.00 273.00 20 27.34 40.47 *+++++++++++++++++++ Angle PSI LEU 22 114.00 144.00 7 5.72 20.96 * ++ + ++ + Angle PSI GLU- 23 109.00 131.00 9 6.67 21.21 ++ * +++ + + + Angle PSI ILE 24 110.00 132.00 20 24.98 43.81 +++*++++++++++++++++ Angle PHI LEU 26 286.00 310.00 12 6.54 20.36 ++ + + ++* ++ +++ Angle PHI PHE 28 272.00 306.00 10 6.79 23.76 + + * + + + ++++ Angle PHI ASN 29 284.00 304.00 10 6.33 14.98 ++ + + +++ * + + Angle PSI ASN 29 314.00 336.00 7 4.78 22.63 +++ + + + * Angle PHI GLU- 30 281.00 305.00 6 3.19 9.37 * + + + ++ Angle PSI GLU- 30 314.00 348.00 9 5.35 20.51 +++ * ++ ++ + Angle PSI TYR 31 333.00 9.00 11 6.39 25.92 + +* + ++ +++ ++ Angle PSI PRO 33 137.00 161.00 19 45.26 79.81 +*++++++++++++++++ + Angle PHI ALA 34 211.00 263.00 16 31.18 55.59 ++++++++*+ +++ + ++ Angle PSI ALA 34 132.00 160.00 20 103.43 152.77 ++++++++++++++*+++++ Angle PSI PRO 35 131.00 155.00 20 89.25 145.20 ++++++++++++++*+++++ Angle PSI PHE 36 109.00 147.00 20 103.20 156.39 +++++++++++++++*++++ Angle PSI PRO 37 137.00 159.00 19 55.15 117.87 +++++++++++++++++* + Angle PHI THR 39 206.00 248.00 10 14.13 51.36 + + + + + * + +++ Angle PSI THR 39 152.00 178.00 10 7.01 33.84 + + + + + + *+ ++ Angle PHI VAL 40 212.00 240.00 8 4.71 13.66 ++ + +++* + Angle PSI VAL 40 140.00 162.00 15 10.36 19.82 *++ ++++++ ++ ++++ Angle PHI ASP- 41 218.00 250.00 9 7.18 30.33 ++ +++ + *+ + Angle PHI LEU 42 218.00 250.00 10 4.56 12.86 ++ ++ + +* + ++ Angle PSI LEU 42 121.00 157.00 14 7.00 14.76 +++++++ ++ +*+ ++ Angle PSI LEU 43 139.00 169.00 16 7.41 12.84 +++++ +++++ ++ + *++ Angle PHI ARG+ 48 271.00 299.00 20 24.74 39.83 ++++++++++++++++*+++ Angle PSI ARG+ 48 137.00 157.00 18 25.97 34.82 + ++ ++++++++*++++++ Angle PSI SER 49 137.00 161.00 20 20.75 26.52 +++++++*++++++++++++ Angle PHI TRP 50 209.00 259.00 8 3.88 6.93 + *+ + ++++ Angle PHI THR 51 246.00 274.00 10 5.51 12.91 + +*+ + +++++ Angle PSI THR 51 115.00 135.00 12 6.81 12.56 ++++ * +++ + +++ Angle PSI VAL 52 119.00 155.00 16 9.22 22.25 +++*++++++ ++ + + ++ Angle PHI ARG+ 53 211.00 257.00 8 4.67 16.32 ++ *+ + ++ + Angle PSI ARG+ 53 121.00 153.00 6 2.63 9.09 * + + ++ + Angle PHI MET 54 223.00 249.00 17 16.51 40.60 ++++++++ +++ ++* +++ Angle PHI LYS+ 55 208.00 238.00 8 3.56 14.12 + + +*+ + + + Angle PSI LYS+ 55 126.00 160.00 14 10.54 24.05 ++ +++++ +*++ ++ + Angle PHI LYS+ 56 241.00 267.00 13 8.05 24.16 ++++ ++ +* + ++++ Angle PSI LYS+ 56 108.00 128.00 9 4.82 9.51 ++++ + * + + + Angle PSI ARG+ 57 99.00 131.00 16 10.02 29.03 ++ ++*++ +++ ++++++ Angle PHI GLU- 59 249.00 269.00 6 3.68 17.63 + *++ + + Angle PSI GLU- 59 320.00 2.00 10 4.74 10.21 +* + + + + + + ++ Angle PHI LYS+ 60 191.00 245.00 7 4.59 11.72 + + + + + +* Angle PHI PHE 62 219.00 251.00 18 14.90 22.92 ++ ++ *+++++++++++++ Angle PSI PHE 62 133.00 161.00 17 13.12 35.88 ++++++++ +++*+++ ++ Angle PHI LEU 63 258.00 278.00 15 9.46 20.33 ++ + ++++ ++*+ ++++ Angle PSI LEU 63 104.00 142.00 15 11.64 21.08 ++++++++*++ + +++ Angle PHI VAL 65 277.00 303.00 20 29.32 38.34 +++*++++++++++++++++ Angle PHI TRP 67 288.00 308.00 20 16.63 27.49 +++++*++++++++++++++ Angle PSI VAL 71 306.00 326.00 6 3.88 13.30 + + *+ ++ Angle PHI LYS+ 72 290.00 310.00 15 7.54 14.42 ++*++ ++ + +++++++ Angle PSI ASN 74 340.00 14.00 15 8.38 21.62 +++ +++*++ +++++ + Angle PHI LEU 76 50.00 70.00 19 11.92 19.04 ++++++++*++++++++++ Angle PSI GLU- 77 150.00 170.00 9 4.26 12.16 * + + + + + + + + Angle PHI ASP- 78 273.00 307.00 20 13.18 17.76 +++++++++++++++++*++ Angle PSI ASP- 78 121.00 141.00 15 7.38 17.25 +++++++++ +++ ++* Angle PSI LYS+ 80 135.00 163.00 11 5.51 15.99 + ++++ +*++++ Angle PHI TYR 81 221.00 267.00 6 3.47 19.02 ++ + +* + Angle PSI TYR 81 130.00 158.00 6 4.09 12.53 +++* ++ Angle PHI GLN 83 212.00 248.00 14 8.17 18.69 + + +++++++ +++ + * Angle PSI GLN 83 125.00 145.00 19 12.89 34.77 +++++++++++*+++++++ Angle PHI PHE 84 232.00 258.00 17 8.73 18.37 +++++*++++ +++++++ Angle PSI PHE 84 118.00 138.00 16 9.68 17.14 + +++++ ++++ *++++ + Angle PHI ILE 85 234.00 262.00 12 10.90 29.81 + + +++++++ ++ * Angle PSI ILE 85 116.00 136.00 9 6.29 35.88 + * ++ + ++ ++ Angle PHI TYR 86 233.00 253.00 9 6.57 19.69 + + + + + + ++* Angle PSI TYR 86 125.00 157.00 9 4.51 13.97 ++*++ ++ + + Angle PHI ARG+ 90 224.00 264.00 7 3.93 10.83 + + * +++ + Angle PSI ARG+ 90 109.00 147.00 20 31.49 41.47 ++++++++++++++++*+++ Angle PHI THR 91 224.00 256.00 19 16.57 24.12 +++++++++++ ++++*+++ Angle PSI THR 91 118.00 140.00 13 8.06 35.79 ++ ++ ++ + ++++ +* Angle PHI PHE 92 232.00 254.00 6 3.82 19.92 + + + ++* Angle PSI PHE 92 123.00 155.00 19 12.21 22.99 ++++++++++++++++ *++ Angle PHI VAL 94 223.00 261.00 16 13.20 29.35 +++ ++++++ ++++ *++ Angle PSI VAL 94 118.00 156.00 8 6.22 42.90 + + +++* + + 126 violated distance constraints. 93 violated angle constraints. RMSDs for residues 1..102: Average backbone RMSD to mean : 2.40 +/- 0.53 A (1.57..3.54 A) Average heavy atom RMSD to mean : 2.87 +/- 0.49 A (1.99..3.90 A)