Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 109.20 181 64.5 1.07 38 37.1 0.48 40 966.7122.99 2 111.04 182 67.0 1.19 38 38.7 0.49 32 959.7123.19 3 112.04 188 68.5 1.37 32 36.7 0.49 35 986.4122.72 4 112.17 191 66.9 1.07 44 39.2 0.64 44 980.4127.66 5 112.19 193 68.2 1.05 46 40.1 0.58 40 969.2122.74 6 112.83 189 67.2 1.11 36 37.3 0.59 41 1007.7126.72 7 112.97 176 67.2 1.18 46 42.7 0.51 38 948.6125.71 8 113.16 188 68.4 1.07 40 39.5 0.56 38 979.0128.61 9 113.39 195 70.0 1.03 46 40.1 0.62 43 967.1128.64 10 113.70 186 68.3 1.25 38 37.7 0.54 43 1031.0123.22 11 114.33 187 68.9 1.10 46 37.7 0.52 42 979.9124.32 12 114.98 188 70.1 1.17 44 38.0 0.52 45 1008.8124.30 13 115.05 194 71.3 1.19 42 37.5 0.52 41 976.9121.71 14 115.14 186 69.4 1.18 43 38.2 0.51 40 974.1122.28 15 115.20 182 67.1 1.44 50 40.1 0.60 43 1019.1122.83 16 115.49 202 73.1 1.12 44 39.9 0.51 36 990.1124.38 17 115.51 185 68.5 1.19 46 39.3 0.51 37 1003.5123.90 18 115.85 188 68.6 1.16 44 41.2 0.52 40 980.6123.36 19 116.43 196 71.1 1.05 48 41.0 0.60 39 999.1122.37 20 116.43 185 70.4 1.20 44 40.9 0.57 44 1031.8125.68 Ave 113.86 188 68.7 1.16 43 39.1 0.54 40 988.0124.37 +/- 1.87 6 1.9 0.10 4 1.6 0.05 3 22.5 2.06 Min 109.20 176 64.5 1.03 32 36.7 0.48 32 948.6121.71 Max 116.43 202 73.1 1.44 50 42.7 0.64 45 1031.8128.64 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.10 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 5.01 12 0.17 0.56 + +++ + ++++++ * # peak 699 # SUP 3.35 Upper HN PHE 9 - QE LYS+ 11 5.22 16 0.17 0.43 +++ *+++++ +++ ++++ # peak 745 # SUP 1.38 Upper HG2 MET 10 - HN LYS+ 11 4.68 6 0.07 0.42 + * ++ + + # peak 775 # SUP 4.95 Upper HB2 LYS+ 11 - HN ILE 14 5.50 10 0.12 0.38 + +++++ * +++ # peak 808 # SUP 0.75 HN ILE 14 - HB2 GLU- 16 # SUP 2.73 Upper HN SER 15 - HB3 GLU- 16 5.50 12 0.17 0.40 ++ ++ ++ +*+ ++ + # peak 827 # SUP 4.76 HN SER 15 - HB3 GLU- 77 # SUP 0.99 Upper HG12 ILE 14 - HN SER 15 5.50 9 0.08 0.25 ++ *+++ + ++ # peak 829 # SUP 6.88 Upper HN SER 19 - HB3 LYS+ 20 5.02 8 0.11 0.34 ++ + + ++ * + # peak 900 # SUP 3.55 HB ILE 14 - HN SER 19 # SUP 0.47 Upper HG3 LYS+ 17 - HN LYS+ 20 4.51 17 0.24 0.48 ++ ++++ +*+++++++++ # peak 912 # SUP 1.54 Upper HN SER 21 - HB2 LEU 63 5.07 6 0.09 0.58 + * + + + + # peak 928 # SUP 2.14 Upper HN LEU 22 - QD PHE 62 5.50 7 0.09 0.28 ++*+ +++ # peak 933 # SUP 3.40 Upper HN LEU 22 - QG2 THR 64 5.10 20 0.48 0.73 ++++++++++++++++*+++ # peak 947 # SUP 2.28 Upper HN ILE 24 - QD PHE 62 5.50 6 0.05 0.17 ++ ++ +* # peak 968 # SUP 3.09 Upper HD3 PRO 25 - HN LEU 26 4.77 20 0.52 0.72 +++++++++++++++*++++ # peak 983 # SUP 4.52 HB ILE 24 - HN LEU 26 # SUP 0.88 Upper HN ALA 34 - HE3 LYS+ 56 4.00 14 0.14 0.32 + + +++ + *+++++++ # peak 1058 # SUP 0.35 HN ALA 34 - QG PRO 35 # SUP 1.48 Upper QB PHE 32 - HN PHE 36 4.03 20 0.83 0.91 ++++++++++++++*+++++ # peak 1065 # SUP 1.46 Upper HB ILE 38 - HN VAL 40 5.19 20 0.46 0.71 *+++++++++++++++++++ # peak 1100 # SUP 0.02 HN VAL 40 - HB VAL 52 # SUP 0.02 HN VAL 40 - HB2 ARG+ 53 # SUP 0.02 HG2 PRO 33 - HN VAL 40 # SUP 0.02 Upper HN VAL 40 - HG3 ARG+ 53 5.30 13 0.16 0.52 +++ + ++*++++++ # peak 1101 # SUP 0.34 HG12 ILE 38 - HN VAL 40 # SUP 1.61 Upper HN LEU 42 - QG2 THR 91 5.19 8 0.12 0.43 ++ *+ + + + + # peak 1115 # SUP 5.11 QG1 VAL 40 - HN LEU 42 # SUP 2.96 Upper HN LEU 43 - QG2 VAL 52 4.93 17 0.29 0.53 ++++++++*+++++ ++ + # peak 1129 # SUP 1.31 Upper HN SER 46 - HN ARG+ 48 4.64 6 0.07 0.21 + + + + * + # peak 1146 # SUP 1.22 Upper HE1 TRP 50 - HA ASP- 73 5.42 9 0.14 0.52 + ++ + + +*++ # peak 1180 # SUP 0.75 Upper HN VAL 40 - HN VAL 52 5.25 19 0.40 0.72 ++++++++* ++++++++++ # peak 1184 # SUP 2.25 Upper QD PHE 32 - HN MET 54 5.50 15 0.22 0.44 ++ +++++++*+ +++ + # peak 1209 # SUP 2.47 Upper HN LYS+ 55 - HA THR 64 5.22 9 0.16 0.62 * + +++ ++ + + # peak 1216 # SUP 2.51 Upper HN LYS+ 55 - HG LEU 63 4.97 9 0.13 0.39 * ++++ + + + + # peak 1225 # SUP 3.69 HN LYS+ 55 - HB3 LEU 63 # SUP 3.21 Upper HN ARG+ 57 - HA LYS+ 60 4.68 13 0.17 0.42 +++ ++++ ++ *+ ++ # peak 1242 # SUP 1.86 Upper HN ARG+ 57 - QD LYS+ 60 4.46 19 0.22 0.37 +++*++ +++++++++++++ # peak 1243 # SUP 3.05 HB3 LYS+ 55 - HN ARG+ 57 # SUP 2.73 Upper QD LYS+ 60 - HN PHE 62 4.97 8 0.11 0.43 + +*+ +++ + # peak 1261 # SUP 2.59 HB2 GLU- 23 - HN PHE 62 # SUP 1.96 HD3 LYS+ 55 - HN PHE 62 # SUP 1.44 Upper HG3 MET 54 - HN THR 64 5.04 6 0.06 0.35 + + +* + + # peak 1315 # SUP 6.16 HN THR 64 - HB VAL 65 # SUP 1.62 Upper HN LYS+ 17 - HE1 TRP 67 4.95 20 0.69 1.16 ++*+++++++++++++++++ # peak 1340 # SUP 2.87 Upper HN ASN 69 - HG2 LYS+ 72 5.50 7 0.07 0.17 + ++ + + * + # peak 1375 # SUP 2.03 Upper HN ASN 74 - QD1 ILE 96 5.18 9 0.10 0.46 + +++ +++ * + # peak 1464 # SUP 2.25 Upper HN ASN 75 - HG LEU 76 5.50 6 0.16 0.58 + * + + + + # peak 1472 # SUP 5.11 HN ASN 75 - QD2 LEU 82 # SUP 1.50 Upper QE LYS+ 72 - HN GLU- 77 5.50 13 0.14 0.33 + +*++ +++ + ++ ++ # peak 1488 # SUP 1.27 Upper HN ILE 14 - HN ASP- 78 5.14 9 0.21 0.68 + +++ +*+ + + # peak 1497 # SUP 2.07 Upper HN TYR 81 - QD TYR 97 5.00 12 0.14 0.34 + ++++ ++++++* # peak 1501 # SUP 3.07 Upper QG2 ILE 14 - HN ASP- 78 5.50 14 0.15 0.30 + ++* + +++++++++ # peak 1520 # SUP 3.64 Upper HN TYR 81 - HG LEU 82 4.67 20 0.49 0.79 +++++++++*++++++++++ # peak 1540 # SUP 3.81 Upper HH2 TRP 67 - HN GLN 83 5.14 18 0.54 0.92 ++ ++++++*+++++ ++++ # peak 1555 # SUP 1.39 Upper HN ASP- 89 - HB THR 91 5.42 8 0.08 0.24 + + + + *+ + + # peak 1612 # SUP 2.21 Upper HG2 ARG+ 88 - HN ASP- 89 5.15 10 0.13 0.54 + ++ +++ * +++ # peak 1616 # SUP 5.43 Upper QG1 VAL 7 - HN ASP- 89 5.50 12 0.29 0.92 ++ + + ++ ++ *+ + + # peak 1617 # SUP 1.84 Upper HN ASP- 89 - HN THR 91 4.86 10 0.19 0.62 ++ +++ + * + + + # peak 1620 # SUP 5.57 Upper HB3 ASP- 89 - HN THR 91 5.03 12 0.15 0.40 ++ ++++ + +*++ + # peak 1646 # SUP 3.62 Upper HB ILE 85 - HN TYR 93 4.69 18 0.61 1.13 +++++ +++++++* +++++ # peak 1656 # SUP 2.25 Upper HB3 LEU 42 - HN TYR 93 3.79 20 0.98 1.25 +++++++++*++++++++++ # peak 1658 # SUP 3.37 Upper QE TYR 93 - HN VAL 94 5.22 10 0.11 0.43 + *++ +++++ + # peak 1663 # SUP 4.98 Upper HB3 PHE 92 - HN VAL 94 4.79 19 0.52 0.73 +++++ +++++++*++++++ # peak 1665 # SUP 3.82 Upper HN ILE 85 - HN ILE 95 5.50 18 0.19 0.35 +++++ +*++++++ +++++ # peak 1676 # SUP 2.67 Upper QD TYR 93 - HN ILE 95 5.50 8 0.10 0.39 + * + +++ + + # peak 1677 # SUP 3.21 HH2 TRP 67 - HN ILE 95 # SUP 0.75 Upper HG12 ILE 85 - HN ILE 95 4.94 19 0.43 0.66 ++++*++ ++++++++++++ # peak 1680 # SUP 0.75 Upper HE1 TRP 50 - HN ASP- 73 5.29 13 0.15 0.39 +++++ + * ++ ++++ # peak 1707 # SUP 0.75 Upper HA LYS+ 17 - QD LYS+ 17 3.82 14 0.23 0.41 ++ *+++ + +++++ + + # peak 209 # SUP 5.57 Upper HA LYS+ 17 - HG2 LYS+ 17 3.73 9 0.10 0.24 + + + * + + +++ # peak 225 # SUP 7.00 Upper HB2 LEU 22 - QD2 LEU 22 2.40 8 0.08 0.27 + ++ + + + + * # peak 657 # SUP 5.72 Upper HA LEU 22 - QD1 LEU 22 3.80 7 0.08 0.25 + *+ +++ + # peak 673 # SUP 6.25 Upper QG2 ILE 24 - QD1 ILE 24 2.82 17 0.23 0.38 +++*+++++++++ + +++ # peak 1086 # SUP 7.46 Upper QB ALA 34 - HB3 PRO 37 3.92 20 1.03 1.10 +++++++++++++++++*++ # peak 1480 # SUP 2.25 Upper HA THR 64 - QG1 VAL 65 3.44 20 0.53 0.76 +++++++++++++++++*++ # peak 1500 # SUP 3.49 Upper QG2 VAL 52 - HA2 GLY 66 4.70 7 0.09 0.52 *+ + + +++ # peak 1511 # SUP 2.45 Upper QG2 VAL 7 - HG2 ARG+ 88 4.35 12 0.22 0.76 ++ ++++ + ++ + *+ # peak 1514 # SUP 3.24 Upper HA GLN 8 - QG2 ILE 85 4.52 13 0.23 0.94 + ++ + ++++++++ * # peak 1516 # SUP 4.71 Upper QG1 VAL 7 - QG GLN 8 4.60 10 0.13 0.47 + + + + ++* + ++ # peak 1518 # SUP 4.12 Upper QG1 VAL 7 - HB3 TYR 86 4.15 10 0.24 0.70 + ++ + +* ++ ++ # peak 1523 # SUP 1.50 QG1 VAL 7 - HD3 ARG+ 90 # SUP 0.99 Upper HB VAL 7 - HE ARG+ 90 4.52 14 0.22 0.58 ++++*++ +++++ ++ # peak 1532 # SUP 1.50 Upper QG2 VAL 7 - HN GLN 8 4.25 14 0.13 0.23 ++ +++++++ *+ +++ # peak 1542 # SUP 6.11 Upper QG1 VAL 7 - HE ARG+ 90 3.90 12 0.16 0.47 ++ + ++ + +++++* # peak 1545 # SUP 2.66 Upper QG GLN 8 - HN PHE 9 4.10 13 0.13 0.24 + + ++ +++*+++ ++ # peak 1558 # SUP 3.09 Upper QE LYS+ 11 - QD PRO 12 3.98 14 0.25 0.88 +++++ +*++++ +++ # peak 1596 # SUP 5.16 Upper HB2 LYS+ 11 - HA PHE 13 4.86 18 0.36 0.83 ++*++++ +++++++ ++++ # peak 1616 # SUP 0.99 Upper HB3 PHE 13 - HG LEU 82 4.79 11 0.13 0.31 ++ ++++ + * +++ # peak 1628 # SUP 0.75 Upper QD1 ILE 14 - QE LYS+ 17 4.10 6 0.07 0.27 *+ + +++ # peak 1651 # SUP 2.31 Upper QD1 ILE 14 - HN LYS+ 17 4.31 20 0.37 0.57 ++*+++++++++++++++++ # peak 1653 # SUP 6.50 Upper QD1 ILE 14 - HN GLY 79 4.65 9 0.12 0.65 + + +* + ++ ++ # peak 1656 # SUP 2.42 Upper QB SER 15 - HN LYS+ 17 4.22 20 0.36 0.52 ++++++++++++*+++++++ # peak 1684 # SUP 6.84 Upper HN LYS+ 17 - HB2 SER 18 4.25 15 0.20 0.43 +++++ + +* +++++ ++ # peak 1709 # SUP 5.65 Upper HB2 SER 21 - HA THR 64 4.14 13 0.14 0.35 +* ++++++ ++ + + + # peak 1716 # SUP 1.50 Upper HB3 SER 21 - HA THR 64 4.52 11 0.12 0.30 +* ++++++ + + + # peak 1718 # SUP 1.50 Upper HB3 LYS+ 17 - QD2 LEU 22 3.48 12 0.21 0.49 * + ++ ++++++ ++ # peak 1750 # SUP 1.18 HG2 ARG+ 53 - QD2 LEU 63 # SUP 4.64 HG3 ARG+ 53 - QD2 LEU 63 # SUP 3.46 QD2 LEU 22 - HG LEU 82 # SUP 1.45 Upper QE LYS+ 11 - QD2 LEU 22 3.62 8 0.09 0.30 + + + * +++ + # peak 1753 # SUP 3.88 Upper QD2 LEU 63 - HA THR 64 4.19 17 0.25 0.56 +++++*+++++ ++ ++++ # peak 1767 # SUP 3.99 HA LYS+ 55 - QD2 LEU 63 # SUP 4.15 Upper HG2 GLU- 23 - QG2 ILE 24 4.36 20 0.58 0.73 ++++*+++++++++++++++ # peak 1804 # SUP 3.46 Upper HG13 ILE 24 - HD3 PRO 25 3.91 6 0.08 0.29 + + + *+ + # peak 1815 # SUP 5.81 Upper HG12 ILE 24 - HD3 PRO 25 3.82 16 0.21 0.38 +*++++ + +++ + +++++ # peak 1816 # SUP 5.46 Upper QD1 ILE 24 - HD2 PRO 25 4.27 20 0.58 0.84 ++++++++++++++++++*+ # peak 1819 # SUP 5.99 Upper HN ILE 24 - HG12 ILE 24 4.27 13 0.13 0.28 ++++ ++++++ + * + # peak 1828 # SUP 6.84 Upper HN ILE 24 - HG13 ILE 24 4.21 7 0.08 0.30 + + * ++ ++ # peak 1829 # SUP 7.30 Upper HB2 SER 18 - HA SER 19 3.85 20 0.25 0.68 ++++++*+++++++++++++ # peak 1841 # SUP 2.87 Upper HA PRO 25 - QE PHE 32 4.86 15 0.23 0.57 ++++ ++++ ++++*+ + # peak 1842 # SUP 1.35 HN LYS+ 17 - HA SER 19 # SUP 3.53 Upper QD1 LEU 26 - HB2 GLU- 59 3.76 15 0.15 0.31 ++ + +++++++*++++ # peak 1871 # SUP 4.04 Upper HB2 PRO 25 - QD1 LEU 26 3.64 20 0.49 0.60 ++++++++*+++++++++++ # peak 1872 # SUP 4.33 Upper QD1 LEU 26 - HN LYS+ 60 4.31 16 0.18 0.31 + +* +++++++++ ++++ # peak 1884 # SUP 2.77 Upper HB2 TYR 81 - HG LEU 82 4.21 20 0.68 0.90 +++++++++*++++++++++ # peak 1903 # SUP 4.11 Upper QB ALA 34 - QG PRO 37 4.30 20 0.28 0.41 +++++++++++++++++*++ # peak 1938 # SUP 2.25 Upper HN PHE 36 - HB2 PRO 37 4.27 20 1.03 1.08 +++++++++++++++++*++ # peak 1953 # SUP 3.92 Upper HN PHE 36 - HB3 PRO 37 4.04 20 0.30 0.34 +++++++++++++++++*++ # peak 1955 # SUP 3.92 Upper HG2 PRO 33 - HD3 PRO 35 3.91 20 0.80 0.93 ++++++++++++*+++++++ # peak 1958 # SUP 5.33 Upper HB3 PRO 33 - HD3 PRO 35 3.75 20 1.02 1.08 +++++++++++++++++*++ # peak 1959 # SUP 4.25 HG3 PRO 33 - HD3 PRO 35 # SUP 4.32 Upper HN TYR 31 - HA PHE 32 4.37 20 0.21 0.31 ++++++++++++*+++++++ # peak 1991 # SUP 3.66 Upper HA ALA 34 - HD2 PRO 35 3.90 20 0.15 0.16 ++++++++++++*+++++++ # peak 1999 # SUP 3.22 Upper HA PRO 33 - HN THR 39 4.54 20 0.51 0.63 ++++++++++*+++++++++ # peak 2000 # SUP 2.00 Upper HB2 PRO 33 - HN THR 39 4.96 20 0.28 0.42 ++++++*+++++++++++++ # peak 2004 # SUP 2.46 Upper HB2 PRO 33 - HA ALA 34 4.64 17 0.18 0.27 + +++++++*++++++++ # peak 2005 # SUP 3.08 HB2 PRO 33 - HA LYS+ 55 # SUP 3.65 HB2 PRO 33 - HA ARG+ 53 # SUP 0.99 Upper HB3 PRO 33 - HG3 LYS+ 56 4.06 17 0.23 0.41 ++++++ +++++ ++++*+ # peak 2011 # SUP 2.14 HB3 PRO 33 - QG1 VAL 40 # SUP 3.07 Upper HG2 PRO 33 - QG1 VAL 40 4.28 10 0.16 0.43 +++ +++* + + + # peak 2016 # SUP 2.81 Upper HG2 PRO 33 - HD2 PRO 35 3.71 15 0.20 0.33 +++ + +++*+++++++ # peak 2020 # SUP 3.91 Upper HB3 PRO 33 - HN ILE 38 4.56 20 0.69 0.80 ++++++++++++++*+++++ # peak 2027 # SUP 1.50 Upper HA ILE 38 - QD1 ILE 38 3.64 20 0.40 0.50 ++++++++++++++++*+++ # peak 2056 # SUP 6.23 Upper QG2 ILE 38 - HA THR 39 4.67 16 0.47 0.83 + ++ + +++++++++*++ # peak 2067 # SUP 4.81 QG2 ILE 38 - HA ARG+ 90 # SUP 0.75 Upper HN ILE 38 - QD1 ILE 38 4.00 12 0.18 0.49 *++ + ++ +++++ + # peak 2081 # SUP 6.23 Upper HN ILE 38 - HB ILE 38 3.62 10 0.10 0.27 + + + ++*+ +++ # peak 2086 # SUP 6.00 Upper QG2 ILE 38 - HN THR 39 3.87 13 0.11 0.22 + + + ++++++ +++ * # peak 2087 # SUP 7.31 Upper HN ILE 38 - QG2 ILE 38 3.59 20 0.29 0.44 ++++++++++++++++++*+ # peak 2088 # SUP 6.31 Upper HG2 PRO 33 - QG1 VAL 40 3.47 17 0.33 0.51 +++ ++ ++++++++*+++ # peak 2103 # SUP 2.81 QG1 VAL 40 - HB2 ARG+ 53 # SUP 2.05 QG1 VAL 40 - HG3 MET 54 # SUP 1.02 HB ILE 38 - QG1 VAL 40 # SUP 1.41 Upper QG1 VAL 40 - HB2 ARG+ 90 3.63 14 0.16 0.34 ++* ++ +++++++ ++ # peak 2104 # SUP 1.56 Upper QG2 VAL 40 - HB VAL 52 3.53 7 0.09 0.39 ++* + + + + # peak 2106 # SUP 1.66 QG2 VAL 40 - HB2 ARG+ 53 # SUP 1.95 QG2 VAL 40 - HG3 MET 54 # SUP 0.84 Upper HA THR 39 - QG2 VAL 40 4.06 14 0.17 0.36 ++++++++++ ++ +* # peak 2109 # SUP 4.27 QG2 VAL 40 - HA VAL 52 # SUP 1.84 Upper HA THR 39 - QG1 VAL 40 3.39 11 0.09 0.21 ++++++ +*+ + + # peak 2114 # SUP 4.52 QG1 VAL 40 - HA ARG+ 90 # SUP 1.43 Upper QE PHE 32 - QG1 VAL 40 3.57 17 0.21 0.40 ++++++ +++++ +++++* # peak 2133 # SUP 3.19 Upper QG1 VAL 40 - HN ASP- 41 3.86 16 0.26 0.57 ++ ++ +++++++*++++ # peak 2134 # SUP 5.12 Upper QE PHE 32 - QG2 VAL 40 3.80 8 0.10 0.33 + + + *+ ++ + # peak 2136 # SUP 0.98 Upper HN VAL 40 - QG2 VAL 40 3.53 14 0.19 0.31 ++++++++++ ++ +* # peak 2139 # SUP 5.75 Upper QD1 LEU 42 - QD1 LEU 76 3.49 10 0.13 0.53 + + + *+ +++ + + # peak 2163 # SUP 0.71 QD1 LEU 42 - QD2 LEU 76 # SUP 0.75 Upper QD1 LEU 42 - QD2 LEU 43 3.58 20 0.60 0.89 +++*++++++++++++++++ # peak 2165 # SUP 5.91 QG2 VAL 40 - QD1 LEU 42 # SUP 1.47 Upper QD2 LEU 42 - QD1 LEU 76 3.32 20 0.57 1.11 +++++*++++++++++++++ # peak 2175 # SUP 0.75 QD2 LEU 42 - QD2 LEU 76 # SUP 1.27 Upper QD2 LEU 42 - QG2 VAL 52 3.39 20 0.31 0.58 +++++++++++++++++*++ # peak 2176 # SUP 2.23 Upper HG2 ARG+ 53 - HN MET 54 4.36 11 0.15 0.43 + ++ +++ ++ + +* # peak 2190 # SUP 5.02 Upper QD1 LEU 42 - HH2 TRP 67 4.51 19 0.20 0.34 +++*+++++++++++++ ++ # peak 2198 # SUP 2.48 QD1 LEU 42 - QD TYR 93 # SUP 4.15 Upper QD2 LEU 42 - HN PHE 92 4.45 15 0.26 0.50 ++* + +++ +++++++ + # peak 2207 # SUP 5.79 Upper HB3 LEU 43 - HA TYR 93 4.43 6 0.05 0.24 + + *+ + + # peak 2230 # SUP 3.84 Upper HA LEU 42 - HG LEU 43 4.82 8 0.16 0.43 + * + + +++ + # peak 2233 # SUP 6.70 Upper HB3 ASP- 41 - QD1 LEU 43 3.52 14 0.17 0.38 ++++++ ++++ ++ +* # peak 2236 # SUP 3.05 Upper HA LEU 42 - QD1 LEU 43 3.88 12 0.38 0.77 +*+ ++ +++ +++ + # peak 2239 # SUP 8.23 QD1 LEU 43 - HA THR 91 # SUP 0.75 Upper HA LEU 43 - QD1 LEU 43 3.76 7 0.08 0.31 + ++ + ++* # peak 2240 # SUP 6.29 Upper QD1 LEU 43 - HN ASP- 44 4.02 17 0.27 0.42 *+++++++++ +++++++ # peak 2251 # SUP 6.00 Upper QD2 LEU 43 - QE TYR 93 3.98 20 0.33 0.60 +++++++++*++++++++++ # peak 2255 # SUP 4.00 Upper HG LEU 43 - HN ASP- 44 4.79 8 0.08 0.21 + + + * + + ++ # peak 2261 # SUP 5.98 Upper HN LEU 42 - HG LEU 43 5.07 7 0.13 0.62 + + + +*+ + # peak 2263 # SUP 5.40 HG LEU 43 - HN TYR 93 # SUP 3.18 Upper QB SER 49 - HB3 TRP 50 3.93 20 0.88 0.96 ++++++++++++++++*+++ # peak 2330 # SUP 3.52 Upper HN VAL 40 - QG2 THR 51 4.09 11 0.15 0.37 ++++ *+ ++++ + # peak 2360 # SUP 1.27 Upper QG1 VAL 52 - HN VAL 65 4.26 19 0.33 0.72 +++++++ ++++++++*+++ # peak 2371 # SUP 0.98 HN ASP- 41 - QG1 VAL 52 # SUP 0.41 Upper QG2 VAL 52 - HN ARG+ 53 3.96 14 0.15 0.38 ++ +++ + *++ +++ ++ # peak 2374 # SUP 4.75 Upper QG1 VAL 52 - HE3 TRP 67 3.82 18 0.29 0.59 +*+ ++++++++ +++++++ # peak 2378 # SUP 4.74 Upper HG LEU 42 - QG2 VAL 52 3.58 12 0.16 0.35 +++ * + +++ +++ + # peak 2390 # SUP 3.17 Upper HA TRP 50 - QG2 VAL 52 4.35 17 0.42 0.84 +++ +++ *+++++ +++++ # peak 2396 # SUP 2.21 QG2 VAL 52 - HA THR 64 # SUP 1.27 Upper QG1 VAL 52 - HA THR 64 4.09 20 0.73 0.99 +++++++++++++++++++* # peak 2397 # SUP 2.21 Upper QG1 VAL 52 - HG2 ARG+ 53 3.83 18 0.44 0.68 +++++++*+++++++++ + # peak 2403 # SUP 3.58 HG LEU 42 - QG1 VAL 52 # SUP 2.18 Upper HG3 MET 54 - HN LEU 63 4.33 9 0.17 0.66 + ++ +++*+ + # peak 2421 # SUP 4.42 HB2 ARG+ 53 - HN VAL 65 # SUP 1.01 Upper QE MET 54 - QD1 LEU 63 3.43 16 0.26 0.57 +++ + *+++++++++++ # peak 2430 # SUP 2.86 QD1 ILE 24 - QE MET 54 # SUP 0.02 Upper QE MET 54 - QD2 LEU 63 3.23 20 0.73 1.07 +++++++*++++++++++++ # peak 2431 # SUP 7.78 Upper QE MET 54 - HG3 LYS+ 56 2.80 9 0.20 0.68 ++ ++ + + ++* # peak 2434 # SUP 5.01 QE MET 54 - QG2 THR 64 # SUP 5.61 QG1 VAL 40 - QE MET 54 # SUP 1.21 Upper QE MET 54 - QE LYS+ 55 4.03 6 0.06 0.29 + + +* + + # peak 2439 # SUP 6.46 Upper HD2 PRO 35 - QE MET 54 4.10 9 0.12 0.54 +++ +* ++ + + # peak 2441 # SUP 0.56 Upper HA PRO 33 - QE MET 54 4.33 20 0.37 0.59 +++++*++++++++++++++ # peak 2442 # SUP 4.81 Upper HG3 MET 54 - HB THR 64 4.47 15 0.24 0.48 + ++++++ ++ + ++++* # peak 2448 # SUP 2.04 HB2 ARG+ 53 - HB THR 64 # SUP 0.24 Upper HG2 MET 54 - HN LYS+ 55 4.70 6 0.08 0.44 * ++++ + # peak 2472 # SUP 6.02 Upper HG3 MET 54 - HN LYS+ 55 4.39 6 0.15 0.71 + *+++ + # peak 2474 # SUP 6.00 Upper HG2 LYS+ 56 - HN ARG+ 57 4.64 14 0.15 0.29 ++++++ ++* + ++++ # peak 2528 # SUP 5.21 HN LYS+ 55 - HG2 LYS+ 56 # SUP 4.12 HG2 LYS+ 56 - HN GLY 58 # SUP 0.94 Upper HD3 LYS+ 56 - QG2 VAL 61 3.92 8 0.14 0.63 + + ++ +* ++ # peak 2537 # SUP 4.05 Upper HE3 LYS+ 56 - QG2 VAL 61 3.80 12 0.16 0.43 *++ + +++ + ++++ # peak 2556 # SUP 3.53 Upper HD2 PRO 33 - HE3 LYS+ 56 4.64 10 0.19 0.65 +++ + + * ++++ # peak 2562 # SUP 2.66 Upper QD1 ILE 24 - QG2 VAL 61 3.83 17 0.21 0.39 ++++++ ++ ++++++++* # peak 2606 # SUP 2.44 Upper HG12 ILE 24 - QG1 VAL 61 3.47 15 0.19 0.46 ++* ++++++++++++ # peak 2610 # SUP 0.89 Upper QB ASN 29 - QG2 VAL 61 4.27 15 0.22 0.54 +++*++++++++ +++ # peak 2618 # SUP 1.50 Upper QG2 VAL 61 - QD PHE 62 3.53 20 0.25 0.50 ++++++*+++++++++++++ # peak 2628 # SUP 3.39 Upper HN LYS+ 55 - QG2 VAL 61 3.90 13 0.12 0.33 ++ ++ ++ +++ +++* # peak 2634 # SUP 9.44 Upper QG1 VAL 61 - QD PHE 62 3.47 18 0.26 0.43 ++++* +++++++++++++ # peak 2636 # SUP 4.06 Upper HA VAL 52 - QD1 LEU 63 4.79 13 0.17 0.57 + + ++ +++++ + ++* # peak 2662 # SUP 3.27 Upper QG1 VAL 52 - HG LEU 63 3.21 13 0.27 0.50 +++ * + +++ ++++ + # peak 2669 # SUP 3.23 Upper QB PHE 62 - QD2 LEU 63 4.65 20 0.42 0.72 +++++*++++++++++++++ # peak 2680 # SUP 4.99 QD2 LEU 22 - QB PHE 62 # SUP 1.50 Upper QB PHE 62 - QG2 THR 64 3.61 19 0.45 1.03 ++++++++++ +++++++*+ # peak 2692 # SUP 3.34 Upper QD PHE 62 - QG2 THR 64 4.82 14 0.24 0.71 +++ + *++++ +++++ # peak 2698 # SUP 1.60 Upper QG1 VAL 65 - HN GLU- 68 4.56 20 0.76 1.20 +++++++++++++++++++* # peak 2719 # SUP 1.97 Upper QG2 VAL 65 - HN GLU- 68 3.74 17 0.27 0.46 +++++++++++ * ++ +++ # peak 2722 # SUP 2.49 Upper HG3 GLU- 68 - HG3 LYS+ 72 4.78 6 0.06 0.28 + + + +*+ # peak 2734 # SUP 1.50 Upper QB GLU- 68 - HG3 LYS+ 72 4.24 10 0.14 0.54 * + +++ ++ +++ # peak 2745 # SUP 4.65 Upper QB GLU- 68 - HN LYS+ 72 5.08 6 0.07 0.27 *++ + + + # peak 2747 # SUP 6.61 Upper HA VAL 71 - QD2 LEU 82 4.20 18 0.27 0.50 ++ ++++*+++++ ++++++ # peak 2771 # SUP 0.75 Upper HA SER 19 - QG2 VAL 71 4.30 7 0.07 0.25 * + + + + + + # peak 2790 # SUP 0.75 Upper QG2 VAL 71 - HN GLU- 77 4.71 9 0.18 0.82 +* ++ + ++ ++ # peak 2792 # SUP 4.01 Upper QG1 VAL 71 - HN LYS+ 72 4.02 14 0.12 0.23 + ++ +++++*+ + +++ # peak 2801 # SUP 6.48 Upper QD2 LEU 76 - HG LEU 82 3.78 16 0.19 0.40 +++++ +++++ + +*+++ # peak 2868 # SUP 1.50 Upper QG2 VAL 71 - QD1 LEU 76 3.11 14 0.18 0.61 ++ + + ++++ +* ++++ # peak 2874 # SUP 7.10 Upper QD1 LEU 76 - QG LYS+ 80 4.53 20 0.60 0.99 ++++*+++++++++++++++ # peak 2878 # SUP 1.47 QD1 LEU 76 - HB ILE 96 # SUP 1.97 Upper HG LEU 76 - HN GLU- 77 5.22 12 0.18 0.53 +++ + +* ++ +++ + # peak 2892 # SUP 6.54 Upper HN LEU 76 - HG LEU 76 4.03 6 0.10 0.47 + + + + + * # peak 2893 # SUP 7.99 Upper HN LYS+ 72 - QD1 LEU 76 4.81 10 0.11 0.31 + + * + +++ + ++ # peak 2900 # SUP 1.94 Upper HB3 GLU- 77 - HN ASP- 78 4.02 10 0.09 0.30 + ++ +++++ + * # peak 2910 # SUP 4.20 Upper HA GLU- 77 - QB ASP- 78 4.16 13 0.12 0.27 +++++++*++ ++ + # peak 2914 # SUP 3.42 Upper HB2 GLU- 77 - QG LYS+ 80 4.26 10 0.10 0.36 + *+ +++++ ++ # peak 2929 # SUP 3.02 QG GLU- 77 - QG LYS+ 80 # SUP 3.48 Upper QG1 VAL 71 - QD1 LEU 82 3.28 19 0.30 0.51 +++++*++++++++ +++++ # peak 2948 # SUP 0.75 Upper HB3 PHE 13 - QD1 LEU 82 4.00 11 0.28 0.61 ++ +*++ + + +++ # peak 2953 # SUP 3.87 HB3 TYR 81 - QD1 LEU 82 # SUP 3.50 Upper QD1 LEU 82 - HA GLN 83 4.52 7 0.10 0.36 ++ +*+ + + # peak 2957 # SUP 2.95 HA LYS+ 11 - QD1 LEU 82 # SUP 1.50 Upper HE3 TRP 67 - QD1 LEU 82 3.63 20 1.00 1.37 ++*+++++++++++++++++ # peak 2979 # SUP 0.02 HN LYS+ 17 - QD1 LEU 82 # SUP 0.02 QE PHE 32 - QD1 LEU 82 # SUP 0.02 Upper HE3 TRP 67 - QD2 LEU 82 4.18 20 0.72 1.10 +++++++++++++++*++++ # peak 2985 # SUP 1.74 Upper HN PHE 13 - QD2 LEU 82 4.16 17 0.38 0.61 +++++++++*+ + +++++ # peak 2987 # SUP 1.60 Upper HN LYS+ 11 - QD2 LEU 82 4.76 19 0.33 0.81 ++++ +++*+++++++++++ # peak 2989 # SUP 2.36 Upper HB3 PHE 84 - QD PHE 92 4.93 6 0.07 0.30 + + ++ *+ # peak 3000 # SUP 0.75 Upper QD1 ILE 38 - HA ARG+ 90 3.84 9 0.14 0.38 +++ + * +++ + # peak 3072 # SUP 1.76 QG1 VAL 40 - HA ARG+ 90 # SUP 1.43 HA PHE 62 - QG2 THR 64 # SUP 4.40 Upper QG2 THR 91 - HN TYR 93 3.46 20 0.69 0.92 +++++++++*++++++++++ # peak 3103 # SUP 2.96 HN LEU 42 - QG2 THR 91 # SUP 5.11 Upper QE TYR 45 - HB VAL 94 4.42 14 0.21 0.47 ++++* ++ +++++ + + # peak 3132 # SUP 1.46 Upper HB3 LEU 42 - QG2 VAL 94 3.59 11 0.16 0.48 + + +++ + + ++ +* # peak 3141 # SUP 4.61 HB3 LEU 82 - QG2 VAL 94 # SUP 2.69 Upper HB3 PHE 92 - QG2 VAL 94 4.28 12 0.15 0.45 ++++ ++ ++ ++ * + # peak 3143 # SUP 3.72 Upper QG2 VAL 94 - HA ILE 95 4.73 20 0.57 0.78 +++++*++++++++++++++ # peak 3159 # SUP 4.87 Upper QG1 VAL 7 - HG3 ARG+ 88 4.65 10 0.14 0.45 + +++ + ++* ++ # peak 3183 # SUP 3.25 Upper QG2 ILE 95 - QD1 ILE 95 2.96 18 0.15 0.25 + +++++*++++++++ +++ # peak 3184 # SUP 7.05 Upper QG2 VAL 94 - QD1 ILE 95 3.97 19 0.34 0.52 +*+++++ ++++++++++++ # peak 3185 # SUP 6.92 Upper HN ILE 95 - HG12 ILE 95 4.39 12 0.12 0.28 ++ ++ + *+ ++ +++ # peak 3211 # SUP 6.48 Upper QD1 ILE 95 - HN ILE 96 4.83 20 0.21 0.36 ++++++++++++++++*+++ # peak 3220 # SUP 5.62 Upper QD2 LEU 76 - HB ILE 96 4.37 10 0.13 0.35 + + + * ++ + + + + # peak 3226 # SUP 3.33 Upper QD1 LEU 82 - QD1 ILE 96 4.52 19 0.32 0.62 ++++++++ +++++*+++++ # peak 3233 # SUP 0.75 Upper HB ILE 96 - QD1 ILE 96 2.89 15 0.22 0.31 +++ + ++ +++++ +++ * # peak 3235 # SUP 4.31 Upper HA ASN 74 - QD1 ILE 96 4.86 16 0.24 0.50 +++*+++++++ ++ +++ # peak 3238 # SUP 2.25 Upper QD2 LEU 82 - QG1 ILE 96 4.19 11 0.15 0.39 ++ + ++++* + + + # peak 3242 # SUP 0.75 Upper QG2 ILE 96 - HB2 TYR 97 4.17 19 0.19 0.34 ++++*+++++++ +++++++ # peak 3246 # SUP 4.00 Upper HA LYS+ 80 - QG2 ILE 96 4.28 12 0.14 0.27 + ++++ * ++++ ++ # peak 3248 # SUP 1.93 Upper HG3 PRO 33 - HA LYS+ 55 4.66 8 0.09 0.32 + + +* + + ++ # peak 3291 # SUP 3.56 Upper HA PHE 32 - QG PRO 35 4.93 19 0.37 0.53 ++++++++ +++*+++++++ # peak 3299 # SUP 1.96 Upper HN TRP 50 - HD1 TRP 50 5.38 10 0.11 0.17 + + + +++* +++ # peak 71 # SUP 5.07 Upper HB3 SER 46 - HZ2 TRP 50 5.00 10 0.10 0.29 + + * ++ +++++ # peak 72 # SUP 0.75 Upper QD1 LEU 42 - HH2 TRP 67 4.69 17 0.20 0.35 ++ +++++ +++++*+++ + # peak 85 # SUP 2.48 Upper QG2 ILE 85 - QE TYR 93 4.36 14 0.22 0.45 ++ ++++ ++++ ++ * + # peak 125 # SUP 0.75 Upper HG2 MET 10 - QD TYR 97 3.85 16 0.17 0.32 + ++ ++ +++++++++*+ # peak 138 # SUP 0.75 Upper QD1 ILE 95 - QE TYR 97 4.52 18 0.24 0.40 +++++ ++++++++++ *++ # peak 151 # SUP 2.97 Upper HB3 PHE 84 - QD PHE 92 4.66 10 0.10 0.29 + + + +++ ++ *+ # peak 162 # SUP 0.75 HB2 LEU 63 - QD PHE 92 # SUP 0.54 Upper QD1 LEU 42 - QD PHE 92 4.09 12 0.16 0.55 + ++* ++ + ++ +++ # peak 166 # SUP 6.47 Upper QD PHE 92 - QG2 VAL 94 4.81 14 0.30 0.66 +++ + + ++++++ + *+ # peak 167 # SUP 2.33 Upper QE TYR 45 - HG12 ILE 95 4.64 8 0.08 0.26 + ++ + +++ * # peak 181 # SUP 3.54 Upper QD TYR 45 - HN VAL 94 4.30 13 0.24 0.56 + +++ *+++ ++ +++ # peak 184 # SUP 2.93 Upper HA TYR 31 - QE TYR 31 4.29 15 0.28 1.12 + ++ + ++++ ++*++++ # peak 198 # SUP 3.38 HA GLU- 6 - QE TYR 31 # SUP 1.09 Upper QE TYR 97 - HN GLY 98 4.70 20 0.48 0.65 ++++++++*+++++++++++ # peak 201 # SUP 2.07 Upper HG12 ILE 95 - QE TYR 97 5.40 9 0.13 0.44 ++ +* ++ + + + # peak 203 # SUP 2.25 Upper HN PHE 28 - QD TYR 31 5.13 17 0.21 0.47 + +++ +++++++++* +++ # peak 221 # SUP 1.50 Upper QE PHE 9 - QD PHE 32 4.81 20 0.70 0.92 *+++++++++++++++++++ # peak 224 # SUP 0.75 Upper HB2 SER 18 - HZ2 TRP 67 5.00 8 0.08 0.26 + + ++ + + +* # peak 246 # SUP 1.82 Upper QB PHE 32 - QD PHE 36 3.87 20 0.57 1.44 ++++++++++++++*+++++ # peak 250 # SUP 1.90 Upper QD PHE 9 - HB2 LYS+ 11 4.84 13 0.17 0.59 +++ ++ + * + ++ +++ # peak 260 # SUP 1.14 Upper QE PHE 9 - HB3 LEU 82 4.60 12 0.13 0.33 ++ +++ *++ ++++ # peak 268 # SUP 0.85 Upper HN LEU 26 - QD PHE 28 4.67 19 0.32 0.86 +++*+++ ++++++++++++ # peak 281 # SUP 3.17 Angle PSI VAL 7 141.00 161.00 20 19.08 26.51 ++++++++++++*+++++++ Angle PHI GLN 8 224.00 260.00 20 19.79 25.94 ++++++++++++++++*+++ Angle PHI PHE 13 227.00 293.00 11 4.55 11.81 ++ ++ ++ + + *++ Angle PHI LYS+ 17 250.00 290.00 10 5.84 13.54 + ++++*+ + ++ Angle PSI LYS+ 17 320.00 0.00 8 3.66 8.73 + ++ + + + *+ Angle PHI SER 21 200.00 268.00 13 6.57 11.30 ++ ++++ +++*++ + Angle PHI ILE 24 247.00 301.00 15 6.87 10.78 +*+ + + +++++ +++++ Angle PSI ILE 24 110.00 132.00 20 13.91 17.22 +++++++++++++++++++* Angle PHI LEU 26 286.00 310.00 12 5.45 8.91 + ++ ++ ++ + +++ * Angle PHI PHE 28 272.00 306.00 19 8.90 13.29 ++++++++++++++ ++*++ Angle PSI PHE 28 309.00 339.00 19 9.86 13.72 ++++++++++++++ ++++* Angle PHI ASN 29 284.00 304.00 19 7.56 10.65 +++++++++*+++ ++++++ Angle PSI TYR 31 333.00 9.00 19 10.27 16.04 +++++++++ +++++++++* Angle PSI PRO 33 137.00 161.00 20 73.01 93.79 +++++++*++++++++++++ Angle PHI ALA 34 211.00 263.00 20 107.70 116.32 ++++++++++++*+++++++ Angle PSI ALA 34 132.00 160.00 20 124.37 128.64 ++++++++*+++++++++++ Angle PSI PRO 35 131.00 155.00 20 107.47 111.09 +++++++++++++*++++++ Angle PHI PHE 36 224.00 290.00 20 66.88 73.66 +++++*++++++++++++++ Angle PSI PHE 36 109.00 147.00 20 43.57 45.24 ++++++++++++++++*+++ Angle PHI THR 39 206.00 248.00 20 20.46 26.60 +*++++++++++++++++++ Angle PSI VAL 40 140.00 162.00 20 15.27 22.48 +++++++++*++++++++++ Angle PHI ASP- 41 218.00 250.00 20 11.45 26.14 +++++++++*++++++++++ Angle PSI LEU 42 121.00 157.00 7 3.48 7.41 + ++ + + * + Angle PSI LEU 43 139.00 169.00 6 4.39 9.58 + + + * + + Angle PSI ASP- 44 137.00 167.00 10 5.20 9.55 + + + +++ * + ++ Angle PSI SER 49 137.00 161.00 17 6.71 9.91 +++++++++ *++++++ + Angle PHI VAL 52 235.00 257.00 9 4.60 9.93 + ++ ++ + ++* Angle PHI GLU- 59 249.00 269.00 6 4.08 8.21 * + + + + + Angle PSI VAL 61 122.00 148.00 9 4.90 9.01 + *+++ + ++ + Angle PHI PHE 62 219.00 251.00 8 3.60 6.78 ++ + * + +++ Angle PHI LEU 63 258.00 278.00 8 4.40 10.30 ++ + *+ + + + Angle PHI VAL 65 277.00 303.00 7 4.29 9.24 + ++ + *++ Angle PSI VAL 65 123.00 143.00 20 9.23 15.43 ++++++++++++++++*+++ Angle PHI TRP 67 288.00 308.00 10 4.44 9.07 *+ + + + + ++++ Angle PSI GLU- 68 313.00 333.00 9 4.16 12.13 + + + + + + * ++ Angle PSI ASP- 73 321.00 341.00 14 5.78 8.94 + +++ +*+ +++++ ++ Angle PHI ASN 74 255.00 275.00 12 5.05 9.67 + + + *+++ ++ +++ Angle PSI LEU 76 7.00 49.00 10 5.04 16.09 +++ + +++++ * Angle PHI ASP- 78 273.00 307.00 20 9.24 13.73 ++++++++++++++*+++++ Angle PSI LYS+ 80 135.00 163.00 8 4.25 10.37 + + +* + +++ Angle PSI TYR 81 130.00 158.00 8 4.11 16.18 + ++* + + + + Angle PSI GLN 83 125.00 145.00 7 4.81 16.39 ++ +++ * + Angle PSI PHE 84 118.00 138.00 7 3.15 8.84 ++ *+ + + + Angle PHI TYR 86 233.00 253.00 12 6.38 13.07 + +++ + ++++* + + Angle PSI ARG+ 90 109.00 147.00 20 23.36 33.26 +++++++++++++++*++++ Angle PHI THR 91 224.00 256.00 20 15.41 25.00 ++++++++++*+++++++++ Angle PHI TYR 93 236.00 268.00 7 4.28 10.84 + * ++ + + + Angle PHI ILE 96 242.00 266.00 11 5.51 8.81 + * ++ ++++++ + 239 violated distance constraints. 48 violated angle constraints. RMSDs for residues 5..95: Average backbone RMSD to mean : 0.61 +/- 0.12 A (0.45..0.87 A) Average heavy atom RMSD to mean : 1.24 +/- 0.19 A (1.02..1.73 A)