Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 293.66 124 207.2 2.67 149 93.3 1.05 63 1404.8142.48 2 294.70 125 214.1 1.82 160 94.2 0.99 61 1341.8133.10 3 299.16 128 217.7 2.00 157 94.1 1.03 64 1377.5134.13 4 300.01 132 211.1 1.91 172 97.5 1.02 67 1477.6135.08 5 300.77 138 221.8 2.46 158 97.6 0.92 65 1437.2133.51 6 301.08 137 211.6 2.11 168 98.7 0.97 67 1393.5133.89 7 301.41 145 216.7 1.81 169 101.8 0.93 65 1437.8134.44 8 302.26 132 215.2 2.48 176 100.4 0.78 68 1429.6133.99 9 303.77 128 214.3 2.22 179 104.0 0.86 60 1321.1133.64 10 303.82 132 218.7 2.47 165 95.7 0.68 63 1412.6132.86 11 304.34 130 211.9 2.10 174 101.2 0.90 66 1426.3133.28 12 304.69 126 219.6 2.07 175 96.7 1.04 70 1530.4133.84 13 305.24 130 218.2 2.02 157 94.6 0.97 70 1462.2132.30 14 305.29 136 222.6 1.73 169 102.3 0.86 65 1448.7135.08 15 305.89 137 217.8 1.81 163 99.3 1.04 69 1556.1133.29 16 306.05 149 222.3 2.21 152 93.0 0.95 60 1490.4133.03 17 306.30 129 213.8 1.92 165 101.1 0.82 71 1460.9138.83 18 306.73 136 225.1 2.50 169 97.2 0.85 72 1381.4136.34 19 307.84 143 224.4 2.49 176 100.9 0.93 60 1374.0134.22 20 307.85 140 222.2 2.46 170 102.9 1.01 66 1448.5134.98 Ave 303.04 134 217.3 2.16 166 98.3 0.93 66 1430.6134.62 +/- 3.85 7 4.8 0.28 8 3.4 0.10 4 56.9 2.28 Min 293.66 124 207.2 1.73 149 93.0 0.68 60 1321.1132.30 Max 307.85 149 225.1 2.67 179 104.0 1.05 72 1556.1142.48 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 GLN 8 - HE ARG+ 90 4.67 17 0.91 2.11 ++++ *+ ++++++ +++++ # peak 711 # SUP 2.25 HN GLN 8 - QE PHE 32 # SUP 0.24 Upper HN PHE 9 - QD PHE 92 5.36 10 0.52 1.40 + ++ +*++ ++ + # peak 739 # SUP 0.69 Upper HN PHE 9 - QE LYS+ 11 4.81 19 1.02 1.43 +++++*+++ ++++++++++ # peak 745 # SUP 0.90 Upper HN GLU- 16 - QD2 LEU 22 5.23 18 0.99 1.65 ++ ++++*+++++++++++ # peak 855 # SUP 1.03 Upper HN LYS+ 20 - HG3 LYS+ 72 4.15 12 0.66 1.03 + + ++*++ ++ +++ # peak 912 # SUP 1.65 HG3 LYS+ 17 - HN LYS+ 20 # SUP 1.44 Upper HN SER 21 - QG2 THR 64 5.28 7 0.60 1.02 +* ++ + + + # peak 929 # SUP 1.63 QG2 ILE 14 - HN SER 21 # SUP 0.02 HN SER 21 - QD2 LEU 82 # SUP 0.08 Upper HD3 PRO 25 - HN LEU 26 4.39 20 0.86 1.13 ++++++++*+++++++++++ # peak 983 # SUP 4.56 HB ILE 24 - HN LEU 26 # SUP 0.88 Upper HN PHE 32 - HB VAL 61 4.83 17 0.85 1.18 +++++++ + ++++++*+ + # peak 1048 # SUP 0.02 HB3 PRO 25 - HN PHE 32 # SUP 0.02 HN PHE 32 - HG12 ILE 38 # SUP 0.02 HN PHE 32 - HB2 LYS+ 55 # SUP 0.02 HN PHE 32 - HG3 ARG+ 53 # SUP 0.02 HN PHE 32 - HD2 LYS+ 55 # SUP 0.02 Upper QB PHE 32 - HN PHE 36 3.71 11 0.71 1.63 + +++ * +++ + ++ # peak 1065 # SUP 1.46 Upper HN PHE 36 - HB2 PRO 37 4.40 20 0.80 1.09 +++++++++*++++++++++ # peak 1067 # SUP 3.91 Upper HN THR 39 - HE ARG+ 90 5.31 8 0.55 1.25 ++ ++ +*+ + # peak 1082 # SUP 1.26 HN THR 39 - HE3 TRP 67 # SUP 0.13 Upper HB2 PRO 33 - HN THR 39 4.84 11 0.60 0.84 + + ++ + + ++ +*+ # peak 1085 # SUP 2.33 Upper HN VAL 40 - HB2 ARG+ 53 4.78 12 0.53 0.86 ++++ ++ * + + +++ # peak 1100 # SUP 3.74 HN VAL 40 - HB VAL 52 # SUP 2.74 HB ILE 38 - HN VAL 40 # SUP 2.40 HN VAL 40 - HG3 MET 54 # SUP 3.04 HG2 PRO 33 - HN VAL 40 # SUP 0.75 Upper HN LEU 42 - HE3 TRP 67 5.25 6 0.49 0.85 + ++ + +* # peak 1117 # SUP 2.48 HN LEU 42 - HE ARG+ 90 # SUP 0.26 Upper HN LEU 43 - QG2 VAL 52 4.54 15 0.77 1.13 ++++++ ++++*++ ++ # peak 1129 # SUP 1.89 HN LEU 43 - QD2 LEU 82 # SUP 0.39 Upper HA LEU 42 - HN ASP- 44 4.29 20 1.42 2.03 +++++++++++++++++*++ # peak 1139 # SUP 5.22 Upper HA SER 49 - HN THR 51 5.12 13 0.63 0.83 + + +++ + +++++* + # peak 1168 # SUP 2.24 Upper HN VAL 40 - HN MET 54 5.16 7 0.56 0.88 ++ + * + + + # peak 1198 # SUP 2.95 Upper HA VAL 52 - HN MET 54 4.57 20 1.06 1.22 +++++++++++++++++*++ # peak 1200 # SUP 1.68 HA THR 39 - HN MET 54 # SUP 1.05 HN MET 54 - HA PHE 62 # SUP 0.34 Upper HA PRO 33 - HN MET 54 5.05 14 0.70 1.23 *+++ + ++++ +++ ++ # peak 1202 # SUP 2.02 HA ILE 38 - HN MET 54 # SUP 0.17 Upper HB2 PRO 33 - HN LYS+ 55 5.13 20 1.33 1.51 +++++++++++++++*++++ # peak 1217 # SUP 1.45 Upper HN LYS+ 17 - HE1 TRP 67 4.56 19 1.18 1.81 ++++++++ +++++*+++++ # peak 1340 # SUP 2.50 Upper HE3 TRP 67 - HN GLU- 68 4.81 20 1.22 1.45 +++++++++++++*++++++ # peak 1354 # SUP 5.26 Upper HD21 ASN 69 - HA LYS+ 72 5.08 20 1.01 1.23 +++++++++++*++++++++ # peak 1380 # SUP 0.48 Upper HZ2 TRP 50 - HN ASP- 73 4.62 12 0.66 1.18 + ++ ++*+++ ++ + # peak 1408 # SUP 0.75 HE3 TRP 67 - HN ASP- 73 # SUP 0.75 HN ASP- 73 - HD2 HIS 99 # SUP 0.35 Upper HZ2 TRP 67 - HN LEU 76 5.08 16 0.78 1.38 + +*++++++ +++++++ # peak 1419 # SUP 0.73 Upper HN LEU 76 - HG LEU 82 5.16 20 1.22 1.57 ++++++++++++++++*+++ # peak 1482 # SUP 0.75 HG LEU 42 - HN LEU 76 # SUP 1.24 HN LEU 76 - HB ILE 95 # SUP 0.08 Upper HN ILE 14 - HN ASP- 78 4.74 7 0.51 1.23 + ++ +*+ + # peak 1497 # SUP 2.06 Upper QE PHE 9 - HN PHE 84 4.29 10 0.67 1.82 + ++ ++++++ * # peak 1504 # SUP 2.94 Upper HN TYR 81 - HG LEU 82 4.30 16 0.76 1.22 +++++++ +*+++ ++ ++ # peak 1540 # SUP 3.76 Upper HA GLN 8 - HN TYR 86 4.76 7 0.40 1.16 ++* + + ++ # peak 1587 # SUP 3.60 Upper HN ASP- 89 - HN THR 91 4.47 12 0.64 1.24 +++ + *++ + + +++ # peak 1620 # SUP 5.82 Upper QD PHE 9 - HN THR 91 5.12 13 0.85 1.90 ++ +++ * ++++++ + # peak 1640 # SUP 1.43 Upper HB3 ASP- 89 - HN THR 91 4.63 7 0.41 1.02 +++ + * ++ # peak 1646 # SUP 3.75 HB2 GLN 8 - HN THR 91 # SUP 0.24 Upper HB ILE 85 - HN TYR 93 4.32 8 0.44 1.20 * ++ +++ ++ # peak 1656 # SUP 2.20 QB MET 10 - HN TYR 93 # SUP 0.70 HB2 LEU 82 - HN TYR 93 # SUP 0.26 Upper HB3 LEU 42 - HN TYR 93 5.13 13 0.88 1.43 + ++++ + + + *++++ # peak 1658 # SUP 4.06 Upper HB3 PHE 92 - HN VAL 94 4.41 11 0.67 1.11 + ++ * ++ ++ +++ # peak 1665 # SUP 4.05 Upper HA LYS+ 17 - QD LYS+ 17 3.42 15 0.76 0.93 +++* ++ ++++ +++++ # peak 209 # SUP 5.57 Upper QG2 ILE 24 - QD1 ILE 24 2.53 7 0.52 0.71 ++ *+++ + # peak 1086 # SUP 7.53 Upper QB ALA 34 - HB2 PRO 37 4.01 20 1.76 1.88 +++++++++++++++*++++ # peak 1479 # SUP 3.88 Upper QB ALA 34 - HB3 PRO 37 3.52 20 1.03 1.11 +++++++++++++++*++++ # peak 1480 # SUP 3.88 Upper HA THR 64 - QG1 VAL 65 3.09 19 0.83 1.00 +++++++*+++++++++ ++ # peak 1500 # SUP 4.07 HA LYS+ 55 - QG1 VAL 65 # SUP 0.30 Upper HA GLU- 6 - HD3 ARG+ 90 3.75 20 1.76 2.67 *+++++++++++++++++++ # peak 1513 # SUP 1.20 Upper HB2 GLN 8 - QG2 ILE 85 4.05 8 0.41 1.09 * ++ + + + ++ # peak 1517 # SUP 6.74 Upper QG1 VAL 7 - QG GLN 8 4.12 6 0.49 1.19 + + +++ * # peak 1518 # SUP 4.12 Upper QG2 VAL 7 - QG GLN 8 4.11 6 0.34 1.06 + ++ + + * # peak 1519 # SUP 4.12 QG2 VAL 7 - HB ILE 85 # SUP 0.71 Upper QG2 VAL 7 - HA ARG+ 88 3.73 8 0.42 1.30 +*+ + + ++ + # peak 1521 # SUP 2.72 Upper QG GLN 8 - HN PHE 9 3.67 6 0.42 0.80 ++ * ++ + # peak 1558 # SUP 3.33 Upper QG GLN 8 - QG2 ILE 85 3.92 9 0.48 1.55 + + + +++ *++ # peak 1579 # SUP 5.82 Upper QE LYS+ 11 - QD PRO 12 3.57 20 0.95 1.48 ++++++++*+++++++++++ # peak 1596 # SUP 4.92 HB2 SER 21 - QE LYS+ 72 # SUP 0.64 Upper HB2 LYS+ 11 - HA PHE 13 4.36 15 0.73 1.04 +++++++ ++++ +++* # peak 1616 # SUP 0.93 HA PHE 13 - HB2 GLU- 16 # SUP 0.97 Upper HN ILE 14 - HG13 ILE 14 4.05 6 0.53 0.82 + ++ *+ + # peak 1649 # SUP 7.11 Upper QD1 ILE 14 - HN LYS+ 17 3.86 20 0.83 0.98 +++++++*++++++++++++ # peak 1653 # SUP 6.49 Upper QB SER 15 - HN LYS+ 17 3.78 19 0.82 0.97 +++++++++ +++++++++* # peak 1684 # SUP 6.85 Upper HB2 LYS+ 20 - HG3 LYS+ 72 3.51 20 1.20 1.81 ++++++++++++++++*+++ # peak 1710 # SUP 2.26 HB2 LYS+ 20 - HB2 LEU 63 # SUP 0.41 Upper HB2 LYS+ 20 - HB2 SER 21 4.19 19 1.14 1.60 ++*+++++ +++++++++++ # peak 1722 # SUP 3.88 Upper QD1 LEU 22 - HA THR 64 4.45 19 1.52 2.48 +++++++*++++++ +++++ # peak 1759 # SUP 1.59 QD1 LEU 22 - HA ILE 85 # SUP 0.13 Upper QD2 LEU 63 - HA THR 64 3.76 14 0.84 1.40 +++++++ + +++*++ # peak 1767 # SUP 3.97 HA LYS+ 55 - QD2 LEU 63 # SUP 3.52 QD2 LEU 22 - HA THR 64 # SUP 2.39 Upper HG2 GLU- 23 - QG2 ILE 24 3.91 20 1.08 1.36 ++++++++++*+++++++++ # peak 1804 # SUP 3.81 Upper HG13 ILE 24 - HD3 PRO 25 3.51 13 0.68 1.15 +++ +++ + ++ +* + + # peak 1815 # SUP 5.85 Upper HG12 ILE 24 - HD3 PRO 25 3.43 16 0.83 1.21 +++ +++ ++++++* +++ # peak 1816 # SUP 5.46 Upper QD1 ILE 24 - HD2 PRO 25 3.83 19 1.08 1.34 +*++++++ +++++++++++ # peak 1819 # SUP 5.98 Upper QD PHE 9 - HD2 PRO 25 4.38 8 0.51 1.04 + +*+++ ++ # peak 1840 # SUP 0.75 Upper HB2 SER 18 - HA SER 19 3.45 11 0.65 0.92 + ++++++ +++* # peak 1841 # SUP 2.87 Upper HB2 PRO 25 - QD1 LEU 26 3.26 20 0.82 1.10 ++++++++++++++++*+++ # peak 1872 # SUP 4.32 QG GLU- 16 - QD1 LEU 26 # SUP 0.31 Upper HB2 TYR 81 - HG LEU 82 4.14 20 1.44 1.82 +++++++++++++++++++* # peak 1903 # SUP 4.07 Upper QB ALA 34 - HD2 PRO 37 4.23 20 1.17 1.29 +++++++++++++++*++++ # peak 1952 # SUP 3.46 Upper HN PHE 36 - HB3 PRO 37 3.62 18 0.70 1.21 ++++++++ *+++++++ ++ # peak 1955 # SUP 3.91 Upper HB3 PRO 33 - HD3 PRO 35 3.36 15 0.63 0.94 +++ + +++ +*+++ +++ # peak 1959 # SUP 4.93 HG3 PRO 33 - HD3 PRO 35 # SUP 4.99 Upper HA PRO 33 - HN THR 39 4.07 20 0.84 0.97 ++++*+++++++++++++++ # peak 2000 # SUP 2.00 HN TYR 31 - HA PRO 33 # SUP 1.27 Upper HB2 PRO 33 - HN ILE 38 3.88 14 0.66 0.98 +++ ++++* + ++ +++ # peak 2002 # SUP 2.00 Upper HB2 PRO 33 - HN THR 39 4.45 20 0.95 1.19 ++++++++++++++++++*+ # peak 2004 # SUP 2.33 HN TYR 31 - HB2 PRO 33 # SUP 0.82 Upper HB3 PRO 33 - HG3 LYS+ 56 3.64 13 0.60 0.78 +++++++ + + * + + + # peak 2011 # SUP 3.76 HB3 PRO 33 - QG1 VAL 40 # SUP 2.49 Upper HG2 PRO 33 - QG1 VAL 40 3.83 19 0.94 1.42 +++++++++++++++ ++*+ # peak 2016 # SUP 2.04 HG2 PRO 33 - QD1 ILE 38 # SUP 0.13 Upper HA ILE 38 - QD1 ILE 38 3.26 19 0.74 0.88 *+ +++++++++++++++++ # peak 2056 # SUP 6.23 Upper QG2 ILE 38 - HA THR 39 4.18 12 0.67 1.05 ++ +++ ++++ +* + # peak 2067 # SUP 4.80 QG2 ILE 38 - HA ARG+ 90 # SUP 0.61 Upper QG2 ILE 38 - HN THR 39 3.47 8 0.55 0.70 ++++ + +* + # peak 2087 # SUP 7.31 Upper HN ILE 38 - QG2 ILE 38 3.22 19 0.72 0.81 ++++++++++++*++++++ # peak 2088 # SUP 6.31 Upper HG2 PRO 33 - QG1 VAL 40 3.11 18 0.77 0.95 ++++++ ++++++*+ ++++ # peak 2103 # SUP 2.04 QG1 VAL 40 - HG3 MET 54 # SUP 1.74 QG1 VAL 40 - HB2 ARG+ 53 # SUP 2.50 HB ILE 38 - QG1 VAL 40 # SUP 1.36 QG1 VAL 40 - HB VAL 52 # SUP 1.42 Upper QG1 VAL 40 - HE ARG+ 90 3.20 6 0.50 0.86 * + ++ + + # peak 2133 # SUP 3.46 QE PHE 32 - QG1 VAL 40 # SUP 1.88 QG1 VAL 40 - HE3 TRP 67 # SUP 0.42 Upper QG1 VAL 40 - HN ASP- 41 3.46 15 0.81 1.05 ++++* +++ +++++++ # peak 2134 # SUP 5.48 Upper HN VAL 40 - QG2 VAL 40 3.17 9 0.35 0.73 + +++ ++ + + * # peak 2139 # SUP 5.68 Upper QD1 LEU 42 - QD2 LEU 43 3.21 14 0.93 1.56 *+ + +++++ + +++++ # peak 2165 # SUP 5.91 QG2 VAL 40 - QD1 LEU 42 # SUP 1.43 QD1 LEU 42 - QD1 ILE 95 # SUP 0.75 Upper QD2 LEU 42 - QD1 LEU 76 2.98 11 0.62 1.19 + +++ + + + +*+ + # peak 2175 # SUP 1.46 QD2 LEU 42 - QD2 LEU 76 # SUP 1.83 Upper QD1 LEU 42 - QE TYR 45 3.81 12 0.88 1.98 +++ +* ++ + +++ + # peak 2197 # SUP 0.98 Upper QD2 LEU 42 - QE TYR 45 3.36 13 0.70 1.50 + +* +++ ++ + + ++ + # peak 2201 # SUP 0.83 Upper QD1 LEU 43 - QG2 VAL 52 2.44 15 1.21 2.07 +++++ +++ * ++++++ # peak 2243 # SUP 1.44 QD1 LEU 43 - QD2 LEU 82 # SUP 0.41 QD1 LEU 43 - HB3 ARG+ 48 # SUP 0.34 QD1 LEU 43 - QG2 ILE 85 # SUP 0.02 Upper HA LEU 42 - QD2 LEU 43 3.65 9 0.53 1.39 + + *++ ++ ++ # peak 2247 # SUP 9.44 Upper QD1 LEU 43 - HN ASP- 44 3.60 19 1.02 1.32 ++++++++++++*++++ ++ # peak 2251 # SUP 6.96 Upper QD2 LEU 43 - QE TYR 93 3.57 17 0.75 0.97 ++++++* ++++ ++ ++++ # peak 2255 # SUP 4.46 Upper QD2 LEU 43 - QD TYR 93 3.93 6 0.42 0.99 +++ + +* # peak 2256 # SUP 7.44 Upper HG LEU 43 - HN ASP- 44 4.29 19 1.44 1.69 +++++++ ++++++++++*+ # peak 2261 # SUP 6.89 Upper HN LEU 42 - HG LEU 43 4.54 17 0.99 1.39 +++++++ ++++ ++++ +* # peak 2263 # SUP 5.43 HG LEU 43 - HN TYR 93 # SUP 4.11 Upper HB3 LEU 43 - HN VAL 94 4.51 11 0.68 1.21 ++ ++ + + * +++ + # peak 2266 # SUP 4.96 Upper QG1 VAL 52 - HN VAL 65 3.82 12 0.66 1.00 + ++ ++* + ++ +++ # peak 2371 # SUP 2.08 HN ASP- 41 - QG1 VAL 52 # SUP 0.37 Upper QG2 VAL 52 - QD1 LEU 82 3.10 18 1.28 2.23 *+++++++++ + +++++++ # peak 2389 # SUP 0.35 QG2 VAL 52 - HB3 LEU 63 # SUP 2.66 Upper HA TRP 50 - QG2 VAL 52 3.90 13 0.62 0.83 + ++ ++++ + +++ +* # peak 2396 # SUP 2.03 QG2 VAL 52 - HA THR 64 # SUP 1.96 Upper QG1 VAL 52 - HA THR 64 3.66 17 1.05 1.61 ++++++ *+++ + ++++++ # peak 2397 # SUP 3.39 Upper QG1 VAL 52 - HG2 ARG+ 53 3.44 15 0.84 1.32 ++ ++++ ++++ ++*++ # peak 2403 # SUP 3.55 HG LEU 42 - QG1 VAL 52 # SUP 2.11 Upper HG3 MET 54 - QD PHE 62 4.10 12 0.70 1.25 +++ ++ + ++ +++* # peak 2419 # SUP 2.03 HB2 ARG+ 53 - QD PHE 62 # SUP 0.23 Upper QE MET 54 - QD2 LEU 63 2.90 20 1.14 1.46 *+++++++++++++++++++ # peak 2431 # SUP 0.02 QD2 LEU 22 - QE MET 54 # SUP 0.02 Upper QE MET 54 - QG2 THR 64 2.51 7 0.33 1.01 ++ + + * ++ # peak 2434 # SUP 5.08 QE MET 54 - HG3 LYS+ 56 # SUP 4.68 QG1 VAL 40 - QE MET 54 # SUP 1.60 Upper QE MET 54 - QE LYS+ 55 3.62 12 0.69 1.42 ++ *+ ++ + ++ ++ + # peak 2439 # SUP 6.31 Upper HA PRO 33 - QE MET 54 3.88 20 0.69 0.83 ++++++++++++*+++++++ # peak 2442 # SUP 6.75 Upper HG2 LYS+ 56 - HN ARG+ 57 4.16 17 0.67 0.93 +++++++++++ +* ++++ # peak 2528 # SUP 5.43 HN LYS+ 55 - HG2 LYS+ 56 # SUP 4.24 HG2 LYS+ 56 - HN GLY 58 # SUP 0.78 Upper HE2 LYS+ 56 - QG2 THR 64 3.17 17 0.93 1.68 +++++ ++*+++ +++ +++ # peak 2551 # SUP 2.74 QD1 ILE 38 - HE2 LYS+ 56 # SUP 0.13 Upper HE3 LYS+ 56 - QG2 VAL 61 3.40 8 0.51 1.14 + + ++ + + +* # peak 2556 # SUP 3.55 Upper HE3 LYS+ 56 - QG2 THR 64 3.12 19 1.15 1.72 ++++++++++*+ +++++++ # peak 2557 # SUP 2.12 QD1 ILE 38 - HE3 LYS+ 56 # SUP 0.13 Upper HD2 PRO 33 - HE3 LYS+ 56 4.16 7 0.37 1.06 + + + + *+ + # peak 2562 # SUP 2.19 Upper HG12 ILE 24 - QG1 VAL 61 3.11 11 0.56 0.77 +++++++ + * ++ # peak 2610 # SUP 0.75 Upper QG1 VAL 61 - QD PHE 62 3.11 19 0.81 1.23 ++++++++++ ++++++*++ # peak 2636 # SUP 4.06 Upper HN LYS+ 55 - QG1 VAL 61 3.62 6 0.52 0.95 + + *+ ++ # peak 2640 # SUP 6.21 Upper HG3 ARG+ 53 - QD1 LEU 63 4.20 20 1.36 1.60 +++++++++++++++*++++ # peak 2659 # SUP 2.98 HB2 LYS+ 55 - QD1 LEU 63 # SUP 2.69 HD2 LYS+ 55 - QD1 LEU 63 # SUP 1.80 QD1 LEU 63 - HG LEU 82 # SUP 0.41 HB3 LYS+ 20 - QD1 LEU 63 # SUP 0.42 Upper HA VAL 52 - QD1 LEU 63 4.29 9 0.61 0.97 +++++ + +*+ # peak 2662 # SUP 3.39 Upper QG1 VAL 52 - HG LEU 63 2.88 8 0.36 0.85 + * + ++ + ++ # peak 2669 # SUP 3.23 Upper QB PHE 62 - QG2 THR 64 3.24 16 0.72 1.05 ++++++*+++ + + ++++ # peak 2692 # SUP 3.59 Upper HB3 SER 21 - QG2 THR 64 3.67 14 0.74 1.32 +++++ + ++*+++ ++ # peak 2693 # SUP 2.84 Upper HN ARG+ 53 - QG2 THR 64 3.63 7 0.53 0.83 + * + + +++ # peak 2700 # SUP 0.97 Upper HA THR 64 - QG2 VAL 65 3.81 20 1.26 1.83 ++++++++*+++++++++++ # peak 2711 # SUP 4.07 HA LYS+ 55 - QG2 VAL 65 # SUP 0.67 Upper QG1 VAL 65 - HN GLU- 68 4.08 20 1.27 1.63 *+++++++++++++++++++ # peak 2719 # SUP 1.97 Upper QG2 VAL 65 - HN GLU- 68 3.35 17 1.31 1.96 +++++*++++++ ++ +++ # peak 2722 # SUP 2.49 Upper HD1 TRP 50 - HB2 ASN 69 3.76 8 0.56 1.29 + * +++ + ++ # peak 2754 # SUP 2.58 Upper QD1 LEU 76 - QG LYS+ 80 4.06 17 0.96 1.49 ++++ ++++++++ ++++* # peak 2878 # SUP 1.52 QD1 LEU 76 - HB ILE 96 # SUP 3.12 Upper HG LEU 42 - QD1 LEU 76 3.96 10 0.60 1.50 ++ + ++ ++ + * + # peak 2879 # SUP 2.29 Upper HB3 LEU 82 - QG2 VAL 94 4.11 7 0.53 0.93 + + * +++ + # peak 2945 # SUP 2.92 QD1 LEU 22 - HB3 LEU 82 # SUP 1.40 Upper HA TYR 81 - QD1 LEU 82 4.16 13 0.67 0.99 ++++++++ + + + +* # peak 2956 # SUP 3.10 Upper QD1 LEU 82 - HA GLN 83 4.05 7 0.55 0.90 *+++ + + + # peak 2957 # SUP 3.37 HA LYS+ 11 - QD1 LEU 82 # SUP 1.50 Upper QD2 LEU 82 - HA GLN 83 3.07 20 1.72 2.21 +++++++++++++++*++++ # peak 2967 # SUP 5.04 HA LYS+ 11 - QD2 LEU 82 # SUP 1.67 Upper HE3 TRP 67 - QD1 LEU 82 3.25 15 0.81 1.37 +++ *++++ ++++ +++ # peak 2979 # SUP 2.73 QD1 LEU 82 - HD2 HIS 99 # SUP 0.62 Upper HN PHE 13 - QD2 LEU 82 3.73 19 1.13 1.94 *++++++++++++++ ++++ # peak 2987 # SUP 2.21 HN MET 10 - QD2 LEU 82 # SUP 0.49 HG3 LYS+ 56 - HN THR 64 # SUP 1.48 Upper HN LYS+ 11 - QD2 LEU 82 4.27 6 0.46 0.79 + + + + +* # peak 2989 # SUP 2.17 Upper QE PHE 9 - HB2 PHE 84 3.83 8 0.39 1.14 + + +++++ * # peak 2995 # SUP 2.41 Upper HB2 PHE 84 - QD PHE 92 4.27 6 0.41 1.64 +++ ++ * # peak 2996 # SUP 0.75 Upper HB3 PHE 84 - QD PHE 92 4.42 9 0.56 1.23 +* + + ++++ + # peak 3000 # SUP 0.75 Upper QG2 ILE 85 - QD1 ILE 85 2.40 6 0.30 0.87 +* + + + + # peak 3020 # SUP 5.55 Upper HA ARG+ 88 - HD2 ARG+ 88 2.89 8 0.47 1.33 ++ + +*++ + # peak 3049 # SUP 4.44 Upper QG1 VAL 40 - HA ARG+ 90 3.44 7 0.47 0.76 + ++ +* + + # peak 3072 # SUP 1.75 QD1 ILE 38 - HA ARG+ 90 # SUP 1.22 HA PHE 62 - QG2 THR 64 # SUP 4.46 Upper QG2 THR 91 - QE TYR 93 4.04 6 0.45 1.20 ++ + * + + # peak 3098 # SUP 1.78 HE22 GLN 8 - QG2 THR 91 # SUP 0.02 Upper QG2 THR 91 - HN TYR 93 3.10 17 0.78 1.03 + *+++++++++++ +++ + # peak 3103 # SUP 3.95 HN LEU 42 - QG2 THR 91 # SUP 4.38 Upper HB3 PHE 92 - QG2 VAL 94 3.83 11 0.60 0.96 + ++ + ++ +++*+ # peak 3143 # SUP 3.72 HB2 TYR 81 - QG2 VAL 94 # SUP 1.46 Upper HB2 PHE 92 - QG2 VAL 94 4.47 10 0.57 1.09 + + ++ + + + + *+ # peak 3144 # SUP 2.27 HB3 TRP 67 - QG2 VAL 94 # SUP 1.13 Upper QG2 VAL 94 - HN ILE 95 3.33 8 0.43 1.01 + + + + * ++ + # peak 3153 # SUP 9.00 Upper QG2 VAL 94 - HB ILE 95 4.58 19 0.95 1.31 +++++++++++*+ ++++++ # peak 3164 # SUP 6.84 Upper QG2 VAL 94 - HG12 ILE 95 4.33 13 0.75 1.63 + ++++ ++ ++ +* ++ # peak 3180 # SUP 6.71 Upper QG1 VAL 7 - HG3 ARG+ 88 4.17 9 0.52 1.34 ++ ++*+ + ++ # peak 3183 # SUP 3.25 Upper QE TYR 45 - HG13 ILE 95 4.64 16 0.83 1.46 ++++ ++++*+++ ++ ++ # peak 3212 # SUP 1.97 Upper QD TYR 45 - QD1 ILE 95 4.12 6 0.34 0.79 + + ++ +* # peak 3218 # SUP 4.08 Upper QD1 LEU 82 - QD1 ILE 96 4.05 10 0.57 1.18 ++++ *+ + + ++ # peak 3233 # SUP 0.75 Upper QD2 LEU 76 - HN TYR 81 4.25 16 0.79 1.11 +++++++ *+++ +++++ # peak 3269 # SUP 1.82 Upper HG2 PRO 33 - QG PRO 35 2.88 20 1.54 1.87 ++++++++++++++++*+++ # peak 3294 # SUP 6.88 Upper HD3 PRO 33 - QG PRO 35 3.76 20 0.99 1.14 ++++++++++++++++*+++ # peak 3295 # SUP 5.34 Upper HA PHE 32 - QG PRO 35 4.42 14 0.67 1.06 +++ + ++++++++ *+ # peak 3299 # SUP 3.21 Upper HD1 TRP 50 - HA VAL 71 5.50 20 1.03 1.30 +++++++++*++++++++++ # peak 51 # SUP 1.08 Upper QD2 LEU 82 - QD TYR 93 4.94 17 0.94 1.45 ++++++ +++++++*++ + # peak 121 # SUP 1.57 QG2 VAL 52 - QD TYR 93 # SUP 0.24 Upper HA ILE 85 - QE TYR 93 5.50 14 0.73 1.34 ++++++ ++++ * ++ + # peak 127 # SUP 0.75 Upper QE TYR 93 - HN ILE 95 5.50 20 1.13 1.60 ++++++++++++++++*+++ # peak 133 # SUP 4.15 Upper QD TYR 45 - HN VAL 94 4.76 7 0.49 1.02 +*+ + + ++ # peak 184 # SUP 2.82 Upper QE TYR 31 - QB ARG+ 88 4.38 8 0.48 1.30 + + + ++* ++ # peak 206 # SUP 0.85 HG3 GLN 83 - QE TYR 97 # SUP 0.75 QE TYR 31 - HG2 MET 54 # SUP 0.02 HB2 LYS+ 11 - QE TYR 31 # SUP 0.02 Upper QE PHE 9 - QD PHE 32 5.32 12 0.69 1.71 +++ +++ + +*++ + # peak 224 # SUP 0.75 Upper QD PHE 36 - QE MET 54 4.69 20 1.23 1.60 ++++++++++++++++++*+ # peak 254 # SUP 1.72 QD PHE 36 - HD3 LYS+ 56 # SUP 0.95 Upper QD PHE 9 - QG ARG+ 90 5.13 14 0.83 1.46 + ++++ *+++++ +++ # peak 259 # SUP 0.98 QD PHE 9 - HG12 ILE 85 # SUP 0.24 QD PHE 9 - QB LEU 26 # SUP 0.49 Upper QD PHE 9 - HA THR 91 5.50 19 0.82 1.18 +++++++++++++++* +++ # peak 264 # SUP 0.97 QD PHE 9 - HA LEU 42 # SUP 0.02 Angle PHI VAL 7 213.00 271.00 11 5.54 14.10 ++++*+ ++++ + Angle PSI VAL 7 141.00 161.00 17 11.88 28.95 +++++++++ +++ *++++ Angle PHI GLN 8 224.00 260.00 19 23.74 40.97 + ++++++++*+++++++++ Angle PSI GLN 8 146.00 172.00 8 5.31 16.33 + * +++ ++ + Angle PSI PHE 9 150.00 170.00 10 7.25 17.78 + +*+ ++++ ++ Angle PSI MET 10 134.00 158.00 14 9.08 24.31 + +++ +++ +++ +++* Angle PSI LYS+ 11 131.00 159.00 6 4.35 16.90 + + + * + + Angle PHI PHE 13 227.00 293.00 19 14.18 26.21 *+++++++++++++ +++++ Angle PHI SER 15 286.00 306.00 10 4.44 10.81 + + +++ + * +++ Angle PHI LYS+ 17 250.00 290.00 16 14.66 22.48 ++++ ++ +++++++++* Angle PSI LYS+ 17 320.00 0.00 7 3.78 8.84 ++ * + + + + Angle PHI SER 19 286.00 306.00 12 5.94 14.32 +++ + +++* ++ ++ Angle PHI SER 21 200.00 268.00 15 10.77 27.53 ++++ ++ +++*+++++ Angle PSI LEU 22 114.00 144.00 19 23.05 35.15 ++++++++ +++++*+++++ Angle PHI ILE 24 247.00 301.00 10 5.68 15.04 ++++ * + ++ + + Angle PSI ILE 24 110.00 132.00 20 19.15 25.39 +++++++++++++++*++++ Angle PSI PRO 25 134.00 158.00 8 4.09 11.82 ++ + * + +++ Angle PHI LEU 26 286.00 310.00 16 7.21 12.29 +++++ + + ++++*++++ Angle PHI GLY 27 283.00 303.00 8 4.45 10.94 +*+ +++ + + Angle PHI PHE 28 272.00 306.00 16 7.63 13.59 + +*++++++ +++ ++++ Angle PSI PHE 28 309.00 339.00 14 6.91 13.20 + +++++++ +++ *++ Angle PSI ASN 29 314.00 336.00 19 8.34 14.73 +++++++++*+++++ ++++ Angle PHI GLU- 30 281.00 305.00 7 3.32 7.83 ++ *+ ++ + Angle PHI TYR 31 253.00 291.00 20 19.58 26.82 *+++++++++++++++++++ Angle PSI TYR 31 333.00 9.00 17 18.80 34.22 + ++ +++*++++++++ ++ Angle PSI PRO 33 137.00 161.00 20 58.17 63.51 +++++++*++++++++++++ Angle PHI ALA 34 211.00 263.00 20 101.94 113.76 *+++++++++++++++++++ Angle PSI ALA 34 132.00 160.00 20 133.93 136.34 +++++++++++++++++*++ Angle PSI PRO 35 131.00 155.00 20 114.65 142.48 *+++++++++++++++++++ Angle PHI PHE 36 224.00 290.00 20 71.59 127.83 +++++++++*++++++++++ Angle PSI PHE 36 109.00 147.00 20 52.43 55.14 +++++++++*++++++++++ Angle PSI PRO 37 137.00 159.00 16 8.63 15.01 +++++++ + +++ +*++ + Angle PHI THR 39 206.00 248.00 20 37.77 50.14 ++++++++++++++++++*+ Angle PSI THR 39 152.00 178.00 20 15.17 34.35 ++++*+++++++++++++++ Angle PSI VAL 40 140.00 162.00 20 18.60 26.48 ++++++++++*+++++++++ Angle PHI ASP- 41 218.00 250.00 20 14.30 23.80 +++++++++*++++++++++ Angle PSI ASP- 41 126.00 160.00 7 4.16 10.59 + *++++ + Angle PHI LEU 42 218.00 250.00 17 9.22 17.56 + ++++++++++ +++*+ + Angle PHI LEU 43 234.00 258.00 6 2.77 13.23 * ++ + + + Angle PSI LEU 43 139.00 169.00 19 27.89 40.64 ++++*++++++++++++ ++ Angle PHI ASP- 44 208.00 246.00 19 32.11 40.92 +++++++++++++*+++ ++ Angle PSI ASP- 44 137.00 167.00 16 9.71 21.93 ++++++ ++ ++*+++ ++ Angle PSI TRP 50 116.00 142.00 14 6.80 15.23 +++++ +++++++ + * Angle PHI THR 51 246.00 274.00 19 13.56 22.91 +++++++*++++++++++ + Angle PSI THR 51 115.00 135.00 7 3.57 10.48 +++ + + *+ Angle PSI VAL 52 119.00 155.00 8 4.79 12.88 + + + + + + + * Angle PHI MET 54 223.00 249.00 20 14.44 24.03 ++++++++++++++*+++++ Angle PHI LYS+ 56 241.00 267.00 11 6.10 11.79 +++ ++ + + ++ *+ Angle PSI LYS+ 56 108.00 128.00 6 3.53 8.78 *+ + + + + Angle PSI ARG+ 57 99.00 131.00 14 7.43 17.16 * ++ + ++++ +++ +++ Angle PHI GLU- 59 249.00 269.00 11 6.75 16.80 + + +++* + ++ ++ Angle PSI GLU- 59 320.00 2.00 6 2.88 8.25 ++ + * + + Angle PSI VAL 61 122.00 148.00 15 8.61 22.92 ++ ++++++ +++++ *+ Angle PHI PHE 62 219.00 251.00 20 16.32 23.65 ++*+++++++++++++++++ Angle PHI LEU 63 258.00 278.00 20 11.04 16.62 +++++++++++++++++*++ Angle PSI LEU 63 104.00 142.00 15 10.09 20.35 +*+ ++ ++++++++++ Angle PHI VAL 65 277.00 303.00 20 14.06 19.66 +++++++++*++++++++++ Angle PSI VAL 65 123.00 143.00 20 21.21 31.28 +++++++++++++++++*++ Angle PHI TRP 67 288.00 308.00 13 6.23 13.71 ++ ++ ++*+++++ + Angle PSI GLU- 68 313.00 333.00 7 4.38 15.36 + + *++ + + Angle PSI LYS+ 72 312.00 332.00 12 5.57 9.84 *++++ +++ ++ + + Angle PHI ASP- 73 283.00 303.00 20 14.10 20.59 ++++++++++++++*+++++ Angle PSI ASP- 73 321.00 341.00 18 7.25 11.03 *+++++++ +++++++++ + Angle PSI ASN 74 340.00 14.00 14 6.41 11.59 +++ + + +*+++ ++++ Angle PHI LEU 76 50.00 70.00 15 7.11 14.84 + ++ +++ ++* ++++++ Angle PSI LEU 76 7.00 49.00 9 5.50 24.12 + + +++ +*++ Angle PSI GLU- 77 150.00 170.00 8 4.48 27.22 + ++ ++ ++* Angle PHI ASP- 78 273.00 307.00 16 8.66 25.57 + ++++ ++*+++ + ++++ Angle PSI LYS+ 80 135.00 163.00 20 15.97 37.72 +++++++++*++++++++++ Angle PSI TYR 81 130.00 158.00 6 4.72 17.51 + + + *+ + Angle PHI GLN 83 212.00 248.00 7 3.20 12.18 + ++ *+ + + Angle PSI GLN 83 125.00 145.00 16 13.03 31.54 ++++++ *++++ +++++ Angle PSI PHE 84 118.00 138.00 17 16.08 37.50 ++++++*+ +++++ ++++ Angle PHI ILE 85 234.00 262.00 8 5.71 23.88 + + ++++* + Angle PSI ILE 85 116.00 136.00 11 9.13 31.72 + + ++++ ++*++ Angle PHI TYR 86 233.00 253.00 11 7.30 18.77 ++ + +++* ++ ++ Angle PSI TYR 86 125.00 157.00 6 4.83 15.45 + *+ + ++ Angle PHI ARG+ 90 224.00 264.00 14 14.64 34.92 *++ ++ +++++ ++++ Angle PSI ARG+ 90 109.00 147.00 19 15.21 27.93 ++++++++ +++++*+++++ Angle PHI THR 91 224.00 256.00 15 12.61 33.03 + + +++ ++++*+++ ++ Angle PSI THR 91 118.00 140.00 19 12.77 22.34 + +*++++++++++++++++ Angle PHI PHE 92 232.00 254.00 10 5.06 12.00 + + + ++ + + + +* Angle PSI VAL 94 118.00 156.00 8 5.89 24.80 ++ + + *++ + Angle PSI ILE 95 117.00 143.00 14 9.34 21.46 ++ ++ +++*+++ +++ 162 violated distance constraints. 84 violated angle constraints. RMSDs for residues 5..95: Average backbone RMSD to mean : 0.73 +/- 0.14 A (0.56..1.17 A) Average heavy atom RMSD to mean : 1.45 +/- 0.13 A (1.22..1.73 A)