Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 77.84 141 53.0 2.60 22 21.9 0.48 44 834.1141.97 2 82.37 158 59.0 2.66 22 24.5 0.52 47 856.5141.60 3 83.27 144 56.6 2.58 26 26.5 0.46 48 866.5142.12 4 83.38 154 60.9 2.55 18 23.3 0.49 46 836.9142.08 5 85.23 144 61.6 2.46 25 26.1 0.44 43 788.2142.61 6 85.31 148 58.7 2.59 31 27.2 0.60 46 853.9142.37 7 85.31 147 59.5 2.65 25 28.9 0.47 51 862.5141.26 8 85.53 148 60.2 2.33 30 28.2 0.52 39 820.2142.75 9 85.61 156 61.7 2.51 34 28.6 0.47 40 823.5141.16 10 86.57 142 56.2 2.59 24 26.3 0.44 46 940.6144.02 11 86.58 140 58.8 2.47 25 28.6 0.50 43 857.0140.72 12 86.76 155 61.4 2.46 26 28.2 0.56 44 841.2141.49 13 87.29 155 59.7 2.53 32 31.0 0.45 51 898.4142.28 14 87.59 150 60.3 2.48 29 29.8 0.49 50 914.4140.05 15 88.02 153 61.8 2.44 32 29.6 0.48 51 900.6140.72 16 88.90 157 64.2 2.56 27 29.1 0.49 43 846.7142.30 17 91.83 164 64.4 2.52 23 29.1 0.56 50 957.2141.79 18 91.87 141 59.2 2.47 31 30.9 0.63 47 890.6141.01 19 93.65 148 63.1 2.56 33 28.9 0.49 49 934.1145.41 20 93.91 172 66.7 2.44 29 28.4 0.45 55 948.3142.48 Ave 86.84 151 60.4 2.52 27 27.8 0.50 47 873.6142.01 +/- 3.80 8 3.0 0.08 4 2.3 0.05 4 46.1 1.16 Min 77.84 140 53.0 2.33 18 21.9 0.44 39 788.2140.05 Max 93.91 172 66.7 2.66 34 31.0 0.63 55 957.2145.41 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 LYS+ 11 - QD1 LEU 22 5.50 8 0.12 0.42 +++ + + + * + # peak 781 # SUP 0.90 Upper HA LYS+ 11 - HN PHE 13 2.74 20 2.52 2.66 +*++++++++++++++++++ # peak 788 # SUP 3.96 Upper HN PHE 13 - QD2 LEU 82 5.50 6 0.07 0.32 + + + +* + # peak 800 # SUP 2.87 Upper HN GLU- 16 - HB2 LYS+ 17 4.54 8 0.08 0.22 +++ * + + + + # peak 851 # SUP 6.40 Upper QE LYS+ 17 - HN SER 18 5.45 8 0.09 0.17 *+ + + +++ + # peak 881 # SUP 7.61 Upper HN ILE 14 - HN SER 19 5.50 10 0.13 0.28 ++ ++ ++ +* ++ # peak 890 # SUP 0.99 Upper HN LYS+ 20 - HB3 GLU- 23 4.60 18 0.20 0.35 ++ ++++ *+++++++++++ # peak 912 # SUP 2.31 Upper HN LYS+ 20 - HB2 GLU- 23 4.49 20 0.34 0.53 ++++++++++++++*+++++ # peak 913 # SUP 2.30 Upper QD LYS+ 11 - HN LEU 22 5.50 15 0.14 0.28 * ++++++ +++ +++++ # peak 944 # SUP 3.86 Upper HN LEU 22 - QG2 THR 64 5.20 17 0.29 0.88 ++ +++++++ ++++*++ + # peak 947 # SUP 3.83 Upper HD3 PRO 25 - HN LEU 26 4.86 20 0.64 0.66 +++++++++++++++++*++ # peak 983 # SUP 4.54 Upper HG2 PRO 33 - HN ALA 34 4.09 20 0.52 0.57 ++++++++++++++++++*+ # peak 1059 # SUP 2.52 Upper HN PHE 36 - HA PRO 37 4.32 20 0.28 0.29 ++++++++++++++*+++++ # peak 1063 # SUP 3.03 Upper HN LEU 43 - QG2 VAL 52 5.03 18 0.30 0.68 ++++++++++ ++++*++ + # peak 1129 # SUP 1.31 Upper HN ARG+ 53 - QB MET 54 4.72 20 0.91 1.04 +++++++++++++++++++* # peak 1195 # SUP 3.09 Upper HN LYS+ 55 - HB3 LEU 63 5.07 18 0.37 0.66 ++++ ++++++++++*+++ # peak 1225 # SUP 2.35 Upper HN ARG+ 57 - HA LYS+ 60 4.77 11 0.10 0.25 ++ ++ *+ + ++++ # peak 1242 # SUP 1.67 Upper HN ARG+ 57 - HB3 LYS+ 60 4.94 17 0.26 0.44 + +++++++++ + ++++*+ # peak 1244 # SUP 1.74 Upper HG2 MET 54 - HN LEU 63 5.30 7 0.07 0.33 + + +++ *+ # peak 1306 # SUP 1.58 Upper HN THR 64 - HB VAL 65 5.14 8 0.10 0.51 + * ++ ++ + + # peak 1315 # SUP 1.62 Upper HG3 GLU- 68 - HN PHE 70 4.42 18 0.24 0.51 + +++++ ++*+++++++++ # peak 1426 # SUP 5.10 Upper HN ASP- 73 - HA ASN 74 4.91 16 0.15 0.28 ++++++++ ++++* +++ # peak 1448 # SUP 2.65 Upper HN LYS+ 17 - HN ASP- 78 5.18 20 0.35 0.95 +++++++*++++++++++++ # peak 1498 # SUP 0.75 Upper HB3 SER 15 - HN ASP- 78 5.50 10 0.11 0.26 + + ++ + ++ *++ # peak 1515 # SUP 1.97 Upper QG2 ILE 14 - HN ASP- 78 5.50 7 0.08 0.33 + + ++ * + + # peak 1520 # SUP 3.61 Upper HN TYR 81 - HG LEU 82 4.77 6 0.06 0.21 ++ * + + + # peak 1540 # SUP 2.45 Upper HB2 PHE 9 - HN TYR 86 5.33 7 0.10 0.95 + + ++ + * + # peak 1590 # SUP 1.15 Upper HN ASP- 89 - HN THR 91 4.96 13 0.21 0.53 + +*+ +++++ + +++ # peak 1620 # SUP 4.43 Upper HB3 ASP- 89 - HN THR 91 5.13 10 0.11 0.33 ++ +* + ++++ + # peak 1646 # SUP 3.62 Upper HG12 ILE 85 - HN ILE 95 5.04 12 0.13 0.28 + ++ + ++ ++* ++ + # peak 1680 # SUP 0.75 Upper HG13 ILE 85 - HN ILE 95 5.48 6 0.08 0.22 + + *+ + + # peak 1681 # SUP 0.75 Upper QG2 VAL 94 - HN ILE 96 5.44 18 0.31 0.54 ++++++++*+ ++++++ ++ # peak 1697 # SUP 2.57 Upper HB2 LYS+ 11 - QE LYS+ 11 3.78 9 0.09 0.25 + ++ * + + + + + # peak 119 # SUP 4.31 Upper HA LYS+ 17 - QD LYS+ 17 3.89 6 0.08 0.27 + ++ + * + # peak 209 # SUP 6.25 Upper QG2 ILE 24 - QD1 ILE 24 2.88 19 0.25 0.39 ++++ +*+++++++++++++ # peak 1086 # SUP 7.56 Upper QB ALA 34 - HB3 PRO 37 4.00 20 0.59 0.78 +++++++++++++*++++++ # peak 1480 # SUP 3.57 Upper QG2 VAL 7 - HG2 ARG+ 88 4.43 8 0.13 0.59 + ++ + + + + * # peak 1514 # SUP 1.74 Upper HB2 GLN 8 - QG2 ILE 85 4.61 8 0.17 0.66 ++ + + + ++ * # peak 1517 # SUP 5.62 Upper QG1 VAL 7 - HB3 TYR 86 4.62 7 0.11 0.76 + ++ +*+ + # peak 1523 # SUP 1.50 Upper HA MET 10 - HA GLN 83 4.06 8 0.34 1.08 + + + + + ++ * # peak 1566 # SUP 2.31 Upper QG PRO 12 - HN PHE 13 4.78 20 0.23 0.24 +*++++++++++++++++++ # peak 1611 # SUP 5.93 Upper HN MET 10 - HA LYS+ 11 4.38 20 0.38 0.61 ++++++++++++*+++++++ # peak 1614 # SUP 3.72 Upper QD1 ILE 14 - QB ASP- 78 5.01 7 0.13 0.52 ++ + *+ + + # peak 1650 # SUP 1.50 Upper QD1 ILE 14 - HN SER 15 4.43 9 0.19 0.45 ++ + + ++ + * + # peak 1657 # SUP 6.63 Upper HB2 GLU- 16 - QD2 LEU 26 3.98 20 0.26 0.50 ++*+++++++++++++++++ # peak 1668 # SUP 2.19 Upper HB3 SER 15 - HN LYS+ 17 4.30 20 0.42 0.54 +++++++*++++++++++++ # peak 1684 # SUP 6.85 Upper HB2 SER 15 - HN LYS+ 17 4.09 20 0.87 0.96 +++++++++++++*++++++ # peak 1689 # SUP 5.48 Upper HB2 SER 15 - HN ASP- 78 4.58 20 0.38 0.50 ++*+++++++++++++++++ # peak 1691 # SUP 1.87 Upper HN LYS+ 17 - HB2 SER 18 4.33 20 0.23 0.50 +++++++*++++++++++++ # peak 1709 # SUP 6.80 Upper QD2 LEU 22 - HG LEU 42 3.55 19 0.34 0.57 ++++++++++++++*++++ # peak 1750 # SUP 0.75 Upper QD1 LEU 22 - HA LEU 42 4.92 16 0.22 0.69 + +++ *+++++++ ++ ++ # peak 1760 # SUP 2.96 Upper QD1 LEU 22 - HN GLU- 23 4.94 8 0.08 0.20 + *+ ++ + + + # peak 1766 # SUP 6.51 Upper HN LEU 22 - QD2 LEU 22 4.30 6 0.04 0.14 + * ++ + + # peak 1775 # SUP 6.21 Upper QD2 LEU 22 - HN GLU- 23 3.96 19 0.25 0.49 +++++++++++ +++++*++ # peak 1789 # SUP 6.62 Upper HN ILE 24 - HG12 ILE 24 4.35 9 0.09 0.26 ++ * + + ++++ # peak 1828 # SUP 5.72 Upper HB2 SER 18 - HA SER 19 3.92 20 0.69 0.87 +++++++++++++++++*++ # peak 1841 # SUP 3.79 Upper HN LYS+ 17 - HA SER 19 4.96 14 0.20 0.40 +++ + ++ ++ ++*+ ++ # peak 1842 # SUP 3.51 Upper HA LEU 26 - HG LEU 26 3.38 13 0.15 0.36 + + * ++ +++++++ + # peak 1864 # SUP 3.35 Upper QD1 LEU 26 - HB2 GLU- 59 3.84 9 0.07 0.19 + * ++ ++ +++ # peak 1871 # SUP 1.96 Upper QG GLU- 16 - QD1 LEU 26 3.71 18 0.21 0.43 + + +*++++++++++++++ # peak 1872 # SUP 3.75 Upper QD1 LEU 26 - HN GLY 27 4.77 8 0.15 0.45 + +++++ + * # peak 1886 # SUP 5.37 Upper HB2 TYR 81 - HG LEU 82 4.71 17 0.25 0.46 ++ +++++* ++ +++++++ # peak 1903 # SUP 3.97 Upper HA LEU 26 - HB3 LYS+ 60 4.28 12 0.15 0.44 + ++ +++ + + ++*+ # peak 1914 # SUP 0.02 Upper HN PHE 36 - HB2 PRO 37 4.36 20 1.10 1.13 ++++++++++++++*+++++ # peak 1953 # SUP 3.15 Upper HB2 PRO 33 - HN ILE 38 4.42 20 0.52 0.63 +++++++*++++++++++++ # peak 2002 # SUP 3.87 Upper HB2 PRO 33 - HG13 ILE 38 4.73 19 0.27 0.33 +*+++++ ++++++++++++ # peak 2006 # SUP 3.86 Upper HB3 PRO 33 - QD1 ILE 38 4.14 18 0.21 0.38 +++++++ +++++*++++ + # peak 2011 # SUP 3.84 Upper HB3 PRO 33 - HE2 LYS+ 56 4.34 13 0.17 0.75 +++++ + +*++ ++ + # peak 2013 # SUP 3.00 Upper HG2 PRO 33 - HG13 ILE 38 4.94 7 0.09 0.26 ++ + + + *+ # peak 2014 # SUP 2.89 Upper HB3 PRO 33 - HN ILE 38 4.65 20 0.52 0.61 ++++++++++++*+++++++ # peak 2027 # SUP 2.81 Upper QD1 ILE 38 - QG LYS+ 55 3.23 19 0.50 0.85 +++++++++++++ ++++*+ # peak 2053 # SUP 1.45 Upper HA ILE 38 - HG13 ILE 38 3.97 20 0.20 0.22 +++++++*++++++++++++ # peak 2057 # SUP 6.00 Upper QB ALA 34 - QG2 ILE 38 3.07 20 1.07 1.15 ++++++++++++++++++*+ # peak 2059 # SUP 1.48 Upper QG2 ILE 38 - HA THR 39 4.76 20 0.70 0.85 *+++++++++++++++++++ # peak 2067 # SUP 5.06 Upper HA THR 39 - QG2 VAL 52 4.47 16 0.70 1.55 +++++ *+ + ++ ++++++ # peak 2072 # SUP 1.98 Upper HA THR 39 - HN ARG+ 53 4.44 16 0.31 0.79 +++ ++ +++++*++++ + # peak 2077 # SUP 0.99 Upper HN ILE 38 - QD1 ILE 38 4.08 20 0.35 0.67 ++++++++++++++++++*+ # peak 2081 # SUP 6.31 Upper HB ILE 38 - HN THR 39 4.00 20 0.67 0.70 +++++++*++++++++++++ # peak 2085 # SUP 6.75 Upper HN ILE 38 - HB ILE 38 3.69 20 0.31 0.32 +++++++++++++++*++++ # peak 2086 # SUP 6.00 Upper HG13 ILE 38 - HN THR 39 4.83 19 0.20 0.35 *+++++++++++++++++ + # peak 2092 # SUP 6.75 Upper QG1 VAL 40 - HB VAL 52 3.54 15 0.42 0.96 +++ + ++ ++ +*+++++ # peak 2103 # SUP 1.25 Upper QG2 VAL 40 - HB3 ARG+ 90 3.73 12 0.17 0.41 ++ ++++ + +*+ ++ # peak 2105 # SUP 0.74 Upper QG2 VAL 40 - HB VAL 52 3.60 11 0.30 1.49 +++ + ++ + ++ +* # peak 2106 # SUP 2.84 Upper QG1 VAL 40 - HA ARG+ 90 3.45 16 0.21 0.54 ++++ ++++ ++ +++ *++ # peak 2114 # SUP 2.24 Upper QG2 VAL 40 - HN VAL 52 4.28 7 0.11 0.36 ++ * + ++ + # peak 2140 # SUP 2.00 Upper QD1 LEU 22 - HB2 LEU 42 4.95 11 0.15 0.57 + +*++++++++ # peak 2155 # SUP 3.00 Upper QD1 LEU 22 - HB3 LEU 42 4.55 8 0.09 0.34 + * + +++ + + # peak 2157 # SUP 2.96 Upper QD1 LEU 42 - QD1 LEU 76 3.56 11 0.19 0.58 ++ ++ +++ + * + + # peak 2163 # SUP 1.48 Upper QD2 LEU 42 - QG2 VAL 52 3.45 19 0.61 0.95 +++++++++++++ +*++++ # peak 2176 # SUP 2.20 Upper HG2 ARG+ 53 - HN MET 54 4.45 8 0.17 0.70 + *++++ ++ # peak 2190 # SUP 5.30 Upper HN LEU 42 - HG LEU 42 4.53 14 0.18 0.36 ++ ++++++++++ + * # peak 2192 # SUP 6.86 Upper HN LEU 42 - QD2 LEU 42 3.93 16 0.18 0.45 ++ ++ ++++++ +++++* # peak 2206 # SUP 7.34 Upper HA LEU 43 - HN ARG+ 48 4.30 17 0.45 1.29 +++ +++++++++++*+ + # peak 2209 # SUP 3.75 Upper QG2 THR 39 - HG2 ARG+ 53 3.49 6 0.10 0.62 + +++ +* # peak 2218 # SUP 2.25 Upper QD1 LEU 43 - HB3 ARG+ 48 2.77 6 0.20 1.13 + * + ++ + # peak 2243 # SUP 1.09 Upper QD2 LEU 43 - QB SER 49 3.02 16 0.43 0.82 +++* ++++ ++++++ ++ # peak 2246 # SUP 4.97 Upper HA LEU 42 - QD2 LEU 43 4.16 13 0.20 0.84 + *+ +++ +++ ++++ # peak 2247 # SUP 6.26 Upper HA LEU 43 - QD2 LEU 43 3.22 17 0.39 0.68 ++++*++++ ++++++ ++ # peak 2248 # SUP 5.24 Upper QD2 LEU 43 - HN ARG+ 48 4.00 12 0.18 0.50 + + ++++ + ++* ++ # peak 2257 # SUP 6.83 Upper HN LEU 42 - QD2 LEU 43 4.46 14 0.22 0.87 ++ +*++++ + ++ + ++ # peak 2259 # SUP 6.46 Upper QD2 LEU 43 - HN TRP 50 4.20 7 0.08 0.42 + ++ + + *+ # peak 2260 # SUP 2.96 Upper HB3 LEU 43 - HN ARG+ 48 4.87 10 0.16 0.67 + ++++ + *+++ # peak 2265 # SUP 3.75 Upper HN ARG+ 48 - HA SER 49 4.54 20 0.51 0.61 +++++++++++++++*++++ # peak 2302 # SUP 4.05 Upper HG LEU 43 - QB SER 49 4.19 9 0.13 0.89 +++ * + + + + + # peak 2325 # SUP 2.96 Upper QB SER 49 - HB3 TRP 50 4.01 17 0.76 0.97 +++++++++ +*++++ ++ # peak 2330 # SUP 2.86 Upper HN ARG+ 48 - QB SER 49 4.76 19 0.48 0.71 +++++++++ ++++*+++++ # peak 2332 # SUP 4.05 Upper HA THR 51 - QG1 VAL 52 4.44 20 0.89 0.96 +++++*++++++++++++++ # peak 2381 # SUP 4.10 Upper QG2 VAL 52 - HA1 GLY 66 4.18 12 0.20 0.58 +++ + ++++ * +++ # peak 2384 # SUP 1.46 Upper QG2 VAL 52 - QD1 LEU 63 3.43 13 0.30 0.60 ++ ++ ++ * ++ ++ ++ # peak 2386 # SUP 4.33 Upper QD1 LEU 42 - QG2 VAL 52 2.88 7 0.14 0.57 + + + * + ++ # peak 2387 # SUP 4.22 Upper QG2 VAL 52 - HB3 LEU 63 3.53 20 0.52 1.14 ++++++++++++++++++*+ # peak 2389 # SUP 2.23 Upper HG LEU 42 - QG2 VAL 52 3.64 11 0.19 0.55 ++ ++++ ++ + *+ # peak 2390 # SUP 3.04 Upper QG1 VAL 52 - HA THR 64 4.33 18 0.62 1.41 ++++*+++ +++++ +++++ # peak 2397 # SUP 3.33 Upper QG1 VAL 52 - HA TRP 67 3.94 10 0.16 0.73 + + ++ +++ *++ # peak 2398 # SUP 3.87 Upper QG1 VAL 52 - HG2 ARG+ 53 4.03 19 0.60 0.96 ++++++* ++++++++++++ # peak 2403 # SUP 3.59 Upper QD1 LEU 42 - QG1 VAL 52 3.19 13 0.25 0.75 +++* ++ +++ ++++ # peak 2405 # SUP 2.83 Upper QD1 LEU 42 - HB VAL 52 4.27 6 0.12 0.78 + ++ + + * # peak 2409 # SUP 1.50 Upper HB3 ARG+ 53 - HN VAL 65 4.30 6 0.09 0.52 ++ + + *+ # peak 2417 # SUP 0.82 Upper QE MET 54 - QD1 LEU 63 3.50 20 0.70 1.14 +++++++++++++++++++* # peak 2430 # SUP 3.10 Upper QE MET 54 - QD2 LEU 63 3.29 16 0.23 0.68 +++++ *+++++ ++++ + # peak 2431 # SUP 4.75 Upper QB PHE 32 - QE MET 54 4.15 9 0.09 0.28 ++++ ++ *+ + # peak 2440 # SUP 1.78 Upper HA ILE 38 - QE MET 54 4.41 6 0.05 0.21 +*+ + + + # peak 2442 # SUP 2.00 Upper HA MET 54 - QG2 THR 64 4.94 14 0.25 0.72 + ++++++++++ +*+ # peak 2452 # SUP 3.62 Upper HB3 LYS+ 11 - HG LEU 22 4.10 16 0.24 0.66 +++++ ++ ++ +*++++ + # peak 2458 # SUP 1.99 Upper HB3 LYS+ 11 - QD2 LEU 22 3.90 11 0.13 0.49 + *+ +++++ + ++ # peak 2459 # SUP 2.93 Upper HB3 LYS+ 55 - QB PHE 62 5.24 6 0.07 0.23 + ++*+ + # peak 2486 # SUP 2.81 Upper HA LYS+ 55 - HD3 LYS+ 55 3.46 19 0.31 0.53 +*++++ +++++++++++++ # peak 2499 # SUP 5.30 Upper HA LYS+ 55 - HD2 LYS+ 55 4.31 20 0.17 0.25 +*++++++++++++++++++ # peak 2500 # SUP 5.30 Upper HB3 LYS+ 55 - HN THR 64 4.72 15 0.25 0.54 *+ ++ +++++++++ ++ # peak 2513 # SUP 4.59 Upper HN LYS+ 55 - HG3 LYS+ 56 2.86 20 0.94 1.34 +++++++++++*++++++++ # peak 2526 # SUP 7.64 Upper HN LYS+ 55 - HG2 LYS+ 56 4.73 19 0.36 0.55 ++++ *++++++++++++++ # peak 2528 # SUP 3.63 Upper HD3 LYS+ 56 - QG2 VAL 61 4.00 7 0.08 0.27 + + ++*++ # peak 2537 # SUP 3.71 Upper HD2 LYS+ 56 - QG2 VAL 61 3.86 8 0.08 0.32 + + + *++++ # peak 2543 # SUP 3.71 Upper HE2 LYS+ 56 - QG2 VAL 61 3.87 6 0.08 0.39 ++ + * + + # peak 2550 # SUP 3.47 Upper HB2 LYS+ 56 - HE2 LYS+ 56 4.30 10 0.14 0.35 + +*+ + ++ + ++ # peak 2553 # SUP 6.32 Upper HE3 LYS+ 56 - QG2 VAL 61 3.87 9 0.12 0.35 +*++ ++ + ++ # peak 2556 # SUP 3.24 Upper QD1 LEU 26 - HB3 GLU- 59 3.88 10 0.10 0.26 + *++++ + ++ + # peak 2587 # SUP 1.82 Upper QD1 ILE 24 - QG2 VAL 61 3.91 9 0.12 0.43 + +*+ + + + ++ # peak 2606 # SUP 2.90 Upper HG12 ILE 24 - QG2 VAL 61 3.44 20 0.53 0.81 +++++++*++++++++++++ # peak 2612 # SUP 2.96 Upper HA LYS+ 55 - QG2 VAL 61 4.35 18 0.59 0.96 ++++*+ ++ ++++++++++ # peak 2620 # SUP 3.55 Upper HN ASN 29 - QG2 VAL 61 4.13 14 0.17 0.59 ++++ ++ ++ +* ++++ # peak 2631 # SUP 2.61 Upper QG2 VAL 61 - HN PHE 62 3.98 13 0.17 0.30 ++++ + +*++++++ # peak 2632 # SUP 3.52 Upper HN ASN 29 - QG1 VAL 61 5.08 11 0.13 0.72 +++ ++* + ++ + + # peak 2638 # SUP 0.75 Upper HN ILE 24 - HB VAL 61 4.97 8 0.12 0.44 + * + + +++ + # peak 2642 # SUP 0.99 Upper HB3 LEU 22 - QD1 LEU 63 4.56 13 0.21 0.62 + + +++ ++ * +++++ # peak 2656 # SUP 1.36 Upper HG3 ARG+ 53 - QD1 LEU 63 4.73 19 0.51 0.76 ++++++ +*+++++++++++ # peak 2659 # SUP 2.00 Upper QG1 VAL 52 - HG LEU 63 3.28 14 0.20 0.48 + ++++*+++ + ++ ++ # peak 2669 # SUP 3.16 Upper QD2 LEU 63 - HN THR 64 3.73 20 0.39 1.30 +++*++++++++++++++++ # peak 2689 # SUP 4.83 Upper HD3 LYS+ 55 - QG2 THR 64 3.59 17 0.21 0.37 ++++++ *++ ++++ ++++ # peak 2691 # SUP 1.76 Upper HN LYS+ 55 - QG2 THR 64 4.60 14 0.18 0.49 + ++ ++++++++ + *+ # peak 2702 # SUP 4.52 Upper HA THR 64 - HA VAL 65 4.49 12 0.18 0.37 +++*+ + +++++ + # peak 2703 # SUP 3.61 Upper HA THR 64 - QG2 VAL 65 4.34 16 0.38 0.99 +++++ + + +++++++* + # peak 2711 # SUP 3.49 Upper HN VAL 65 - QG1 VAL 65 3.51 9 0.06 0.19 + ++ ++* +++ # peak 2718 # SUP 3.66 Upper QG1 VAL 65 - HN GLU- 68 4.54 17 0.38 0.66 +++++*+++++++ ++ + + # peak 2719 # SUP 1.97 Upper QG2 VAL 65 - HN GLU- 68 3.81 20 1.01 1.35 +++++++++++*++++++++ # peak 2722 # SUP 2.49 Upper QB GLU- 68 - QG2 VAL 71 4.35 17 0.36 0.93 +* +++++++++++++++ # peak 2779 # SUP 3.88 Upper QG2 VAL 71 - HN LEU 76 3.51 11 0.14 0.35 + + ++ ++ ++ +*+ # peak 2799 # SUP 3.75 Upper HA VAL 71 - HG LEU 76 4.21 11 0.25 0.66 ++ ++ * +++++ + # peak 2853 # SUP 1.50 Upper QG2 VAL 71 - QD2 LEU 76 2.98 20 0.41 0.65 ++++++++++++++*+++++ # peak 2863 # SUP 3.24 Upper QD2 LEU 76 - HG LEU 82 3.86 19 0.20 0.35 +*++++++++++++++++ + # peak 2868 # SUP 2.25 Upper QD1 LEU 76 - QD1 ILE 96 3.59 8 0.10 0.33 + ++ + + + * + # peak 2873 # SUP 2.00 Upper QD1 LEU 76 - QD2 LEU 82 2.99 7 0.06 0.22 ++ + ++* + # peak 2875 # SUP 3.83 Upper QD1 LEU 76 - QD1 LEU 82 3.85 18 0.39 0.90 ++ ++++ *+++++++++++ # peak 2876 # SUP 2.00 Upper QD1 LEU 76 - HB ILE 96 4.62 18 0.26 0.49 ++++++++++ ++*+++++ # peak 2878 # SUP 1.98 Upper HN LEU 76 - HG LEU 76 4.11 9 0.10 0.29 ++ + + +*+ + + # peak 2893 # SUP 6.85 Upper HN LEU 76 - QD1 LEU 76 3.79 15 0.29 0.68 + ++++ +++*++ + +++ # peak 2899 # SUP 7.37 Upper HN LYS+ 72 - QD1 LEU 76 4.90 13 0.21 0.63 +++ +++++++ + *+ # peak 2900 # SUP 1.50 Upper HA GLU- 77 - QB ASP- 78 4.24 18 0.16 0.24 +++++++*++ ++ ++++++ # peak 2914 # SUP 3.23 Upper HN LYS+ 17 - QB ASP- 78 4.34 19 0.25 0.41 +++++ +++++++++++*++ # peak 2915 # SUP 0.75 Upper HB2 GLU- 77 - QG LYS+ 80 4.85 6 0.08 0.41 + * ++ ++ # peak 2921 # SUP 2.21 Upper HG LEU 82 - QG2 VAL 94 4.42 20 0.48 0.85 +++++++++++++++++++* # peak 2944 # SUP 2.25 Upper QD1 LEU 22 - QD1 LEU 82 3.38 12 0.19 0.49 ++ ++ +++*+ ++ + # peak 2947 # SUP 1.26 Upper HA GLU- 77 - QD2 LEU 82 4.03 20 0.72 1.23 ++++++++++++++*+++++ # peak 2965 # SUP 0.91 Upper HN PHE 13 - HB2 LEU 82 4.57 9 0.16 0.52 ++ +++ * +++ # peak 2970 # SUP 1.50 Upper QD2 LEU 82 - HN GLN 83 4.01 6 0.06 0.20 +* + +++ # peak 2988 # SUP 4.75 Upper HN LYS+ 11 - QD2 LEU 82 4.86 20 0.46 0.71 ++++*+++++++++++++++ # peak 2989 # SUP 2.25 Upper HG LEU 43 - QG2 THR 91 3.73 18 0.38 1.77 ++++ ++++++++++ ++*+ # peak 3090 # SUP 1.66 Upper QD1 LEU 43 - QG2 THR 91 3.09 15 0.20 1.05 ++++ +++ ++++++ +* # peak 3096 # SUP 2.04 Upper HN ILE 85 - HA TYR 93 4.61 8 0.15 0.52 + + + + + +* + # peak 3129 # SUP 2.96 Upper QD1 LEU 42 - QG2 VAL 94 3.26 10 0.13 0.59 ++++ *++ + + + # peak 3139 # SUP 2.27 Upper HN LEU 43 - QG2 VAL 94 4.17 12 0.26 0.61 ++ ++++* + + + + + # peak 3152 # SUP 3.13 Upper HN ILE 85 - QG2 VAL 94 4.32 20 0.42 1.08 +++++++++++++++++*++ # peak 3154 # SUP 1.86 Upper QG2 VAL 94 - HA ILE 95 4.82 16 0.40 0.74 ++++++++++ + * ++ ++ # peak 3159 # SUP 6.72 Upper QG2 VAL 94 - HG12 ILE 95 4.93 13 0.17 0.45 ++ ++ * +++++ ++ + # peak 3180 # SUP 6.06 Upper QG1 VAL 7 - HG3 ARG+ 88 4.74 6 0.12 0.61 + + *++ + # peak 3183 # SUP 2.00 Upper QG2 ILE 95 - QD1 ILE 95 3.02 6 0.05 0.20 ++ * + + + # peak 3184 # SUP 6.49 Upper QG2 VAL 94 - QD1 ILE 95 4.05 11 0.13 0.33 + +++* + + + ++ + # peak 3185 # SUP 7.30 Upper QG2 ILE 96 - QD1 ILE 96 2.86 8 0.10 0.41 + + +++ ++ * # peak 3228 # SUP 3.95 Upper QD2 LEU 76 - QG2 ILE 96 3.11 8 0.08 0.23 + + + *+ ++ + # peak 3229 # SUP 2.22 Upper HA LYS+ 80 - QG2 ILE 96 4.37 13 0.14 0.37 + +*+++++ ++ ++ + # peak 3248 # SUP 0.71 Upper QD2 LEU 76 - HN TYR 81 4.83 11 0.15 0.48 +*+++++ + + ++ # peak 3269 # SUP 1.99 Angle PSI PHE 9 150.00 170.00 11 5.94 17.51 ++ + + + * ++++ + Angle PHI LYS+ 11 206.00 236.00 13 7.02 16.19 ++++ +++ *++ +++ Angle PSI PRO 12 134.00 146.00 20 41.79 48.15 +++++++*++++++++++++ Angle PHI PHE 13 227.00 293.00 9 4.64 8.03 ++ ++ + ++ *+ Angle PSI PHE 13 119.00 139.00 19 11.54 15.73 +++++++ ++++++++*+++ Angle PHI ILE 14 232.00 270.00 18 12.92 21.41 +++++++ ++*+ +++++++ Angle PSI ILE 14 90.00 142.00 9 4.76 10.43 ++ ++ + * +++ Angle PSI SER 15 323.00 349.00 14 6.51 11.61 +* +++ + +++ + ++++ Angle PSI GLU- 16 316.00 342.00 18 7.53 11.31 + +++++++++++*++++ + Angle PHI LYS+ 17 250.00 290.00 20 10.47 14.28 +++++++++++++++*++++ Angle PSI LYS+ 17 320.00 0.00 14 5.21 8.71 ++ ++ ++ ++ ++++*+ Angle PSI SER 21 142.00 168.00 20 14.04 17.19 +++++++++++*++++++++ Angle PHI LEU 22 221.00 273.00 20 19.31 25.11 +++++++*++++++++++++ Angle PSI LEU 22 114.00 144.00 20 11.47 18.09 ++*+++++++++++++++++ Angle PSI ILE 24 110.00 132.00 20 14.64 23.09 ++*+++++++++++++++++ Angle PHI ASN 29 284.00 304.00 18 6.84 10.67 +++*+++++++ ++++++ + Angle PSI PRO 33 137.00 161.00 20 12.20 14.25 +++++++++++*++++++++ Angle PHI ALA 34 211.00 263.00 20 9.65 10.96 ++++++*+++++++++++++ Angle PSI ALA 34 132.00 160.00 20 12.61 14.89 ++++++++++++++++++*+ Angle PSI PRO 35 131.00 155.00 20 78.05 79.23 +++++++*++++++++++++ Angle PHI PHE 36 224.00 290.00 20 45.71 48.11 +++++++*++++++++++++ Angle PSI PHE 36 109.00 147.00 20 142.01 145.41 ++++++++++++++++++*+ Angle PSI PRO 37 137.00 159.00 20 11.64 16.29 +++++++++*++++++++++ Angle PSI VAL 40 140.00 162.00 15 6.98 12.94 +++++++ + +++++ *+ Angle PHI ASP- 41 218.00 250.00 7 4.50 15.39 ++ + + + *+ Angle PHI ARG+ 48 271.00 299.00 20 15.83 34.36 ++++++++++++++++*+++ Angle PSI ARG+ 48 137.00 157.00 16 9.35 16.78 ++*++++++ ++ +++ ++ Angle PSI SER 49 137.00 161.00 20 13.22 20.82 ++++++++++++++++*+++ Angle PHI TRP 50 209.00 259.00 20 14.51 18.05 +++++++++++++*++++++ Angle PSI TRP 50 116.00 142.00 6 4.67 19.04 ++ + * + + Angle PSI VAL 52 119.00 155.00 16 7.12 12.56 ++++* ++ ++ +++ ++++ Angle PHI MET 54 223.00 249.00 16 8.42 19.12 ++ ++++++*+++ + + ++ Angle PSI ARG+ 57 99.00 131.00 10 5.26 11.62 + +++ + + + * ++ Angle PHI GLU- 59 249.00 269.00 10 5.49 14.44 +++ + + + + + +* Angle PSI GLU- 59 320.00 2.00 6 4.33 10.75 ++* + + + Angle PSI VAL 61 122.00 148.00 9 3.39 10.38 ++*+ + + + + + Angle PHI PHE 62 219.00 251.00 8 4.91 18.72 + ++* + + ++ Angle PSI LEU 63 104.00 142.00 8 4.09 11.94 ++ * + + + ++ Angle PHI VAL 65 277.00 303.00 18 13.09 28.10 +++++*+++++++++ + ++ Angle PHI TRP 67 288.00 308.00 9 4.60 12.99 + + ++++*++ Angle PSI TRP 67 312.00 342.00 6 3.49 15.18 + + + *++ Angle PHI GLU- 68 287.00 307.00 7 3.50 10.03 + + + + + *+ Angle PHI LYS+ 72 290.00 310.00 8 4.74 8.37 *++ + ++ ++ Angle PSI LYS+ 72 312.00 332.00 8 4.25 8.93 ++++ + ++ * Angle PSI ASP- 73 321.00 341.00 6 3.27 11.07 ++ + +* + Angle PSI LEU 76 7.00 49.00 12 6.55 12.72 +++ ++++* +++ + Angle PHI ASP- 78 273.00 307.00 19 7.65 10.09 ++++++++++* ++++++++ Angle PSI LYS+ 80 135.00 163.00 10 7.04 17.83 + + + ++ ++*+ + Angle PSI PHE 84 118.00 138.00 15 8.60 18.11 +++++ ++++++++ * + Angle PHI ILE 85 234.00 262.00 7 7.12 25.78 + + + * + + + Angle PSI ILE 85 116.00 136.00 8 4.04 12.70 ++ ++ ++ * + Angle PHI TYR 86 233.00 253.00 10 5.40 15.58 + ++ +*++ ++ + Angle PSI TYR 86 125.00 157.00 6 3.16 9.27 * + +++ + Angle PSI ARG+ 90 109.00 147.00 20 21.28 26.17 ++++++++++++++*+++++ Angle PHI THR 91 224.00 256.00 17 12.65 22.37 ++ +++++ ++++*++++ + Angle PSI TYR 93 114.00 136.00 9 3.71 11.42 + ++ +++ + + * Angle PSI ILE 95 117.00 143.00 13 8.40 17.78 ++ +++*+++ + + + + 191 violated distance constraints. 57 violated angle constraints. RMSDs for residues 1..102: Average backbone RMSD to mean : 1.77 +/- 0.43 A (1.16..2.72 A) Average heavy atom RMSD to mean : 2.27 +/- 0.37 A (1.82..3.02 A)