Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 70.17 74 60.4 1.66 64 45.4 0.57 49 667.8 27.16 2 71.71 77 63.5 1.78 62 42.6 0.49 40 562.4 31.28 3 73.61 83 65.6 1.53 58 48.3 0.57 41 592.5 28.37 4 75.45 93 64.7 1.84 68 51.2 0.67 38 633.3 35.77 5 78.66 74 59.9 2.24 62 48.7 0.66 42 709.0 35.70 6 83.32 84 66.6 1.58 85 60.8 0.62 52 711.3 26.64 7 87.10 94 72.0 1.32 87 58.5 0.55 43 649.7 47.16 8 87.97 87 68.0 2.09 85 61.0 0.60 45 624.5 27.96 9 88.72 100 73.0 2.27 78 54.9 0.64 45 629.8 27.38 10 91.40 85 68.8 2.34 85 58.4 0.54 48 662.3 37.32 11 93.55 89 69.5 1.98 83 56.9 0.65 50 742.9 43.35 12 93.64 97 76.4 1.96 91 65.3 0.65 32 502.5 23.46 13 93.74 94 69.1 1.86 103 63.4 0.81 49 706.8 41.37 14 94.55 91 70.3 1.59 81 59.8 0.80 43 742.5 43.57 15 95.12 92 70.7 1.45 78 53.2 0.52 55 893.2 49.01 16 95.37 88 69.4 1.78 85 60.0 0.67 55 772.9 46.58 17 95.40 101 77.0 1.98 87 56.3 0.89 39 559.6 24.37 18 95.78 88 67.4 1.61 84 59.9 0.67 61 904.3 51.83 19 96.26 74 62.9 1.78 88 59.3 0.64 50 839.9 47.52 20 97.79 95 70.1 1.73 83 52.8 0.67 49 827.6 53.98 Ave 87.97 88 68.3 1.82 80 55.8 0.64 46 696.7 37.49 +/- 8.93 8 4.5 0.27 11 5.9 0.10 7 108.0 9.72 Min 70.17 74 59.9 1.32 58 42.6 0.49 32 502.5 23.46 Max 97.79 101 77.0 2.34 103 65.3 0.89 61 904.3 53.98 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.30 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HB3 LYS+ 72 - QD1 LEU 74 5.04 6 0.25 1.15 ++ +* ++ # peak 47 # SUP 1.32 Upper HN SER 85 - QG2 VAL 94 4.86 16 0.69 1.78 +++ ++ +++++ ++*+++ # peak 160 # SUP 0.92 HN LYS+ 20 - QG2 VAL 94 # SUP 0.11 Upper QE PHE 21 - QD1 LEU 43 5.12 6 0.19 0.81 + * ++ + + # peak 168 # SUP 2.99 Upper QD PHE 21 - QD1 LEU 43 4.65 7 0.23 0.93 + + + +++ * # peak 169 # SUP 2.36 HZ PHE 21 - QD1 LEU 43 # SUP 1.37 Upper QD1 LEU 43 - QD1 LEU 67 3.91 7 0.25 1.14 + + +* ++ + # peak 260 # SUP 1.69 QD1 LEU 43 - HG13 ILE 68 # SUP 1.16 Upper HA ILE 68 - HA VAL 73 4.73 7 0.32 1.60 ++ + + + +* # peak 293 # SUP 3.28 Upper HA VAL 73 - HG LEU 74 3.95 8 0.26 0.82 + +*++++ + # peak 425 # SUP 3.53 QD1 ILE 68 - HA VAL 73 # SUP 1.85 HG LEU 67 - HA VAL 73 # SUP 1.22 Upper HG2 GLU- 18 - QB ALA 33 4.39 10 0.31 0.76 ++ *++++ + + + # peak 570 # SUP 4.20 QB ALA 33 - HB3 PRO 35 # SUP 0.33 Upper HB2 LEU 17 - QB ALA 33 3.99 8 0.23 0.77 + ++ * +++ + # peak 575 # SUP 2.45 Upper HB3 ARG+ 22 - QG2 ILE 100 3.72 6 0.31 1.64 * + ++++ # peak 781 # SUP 1.05 Upper HD3 LYS+ 20 - QG2 ILE 100 4.14 6 0.23 0.89 + +++ * + # peak 786 # SUP 1.24 HB2 LYS+ 20 - QG2 ILE 100 # SUP 2.26 Upper QG2 ILE 29 - HB3 GLU- 50 4.66 9 0.37 0.92 ++ ++++ + * + # peak 905 # SUP 0.23 HG12 ILE 29 - HB3 GLU- 50 # SUP 1.18 HG12 ILE 29 - HB ILE 48 # SUP 0.42 QG2 ILE 29 - HB ILE 48 # SUP 0.02 Upper HA ARG+ 53 - HB3 GLU- 54 3.90 17 0.87 1.53 +*++++++ ++++++++ + # peak 938 # SUP 2.00 HA ARG+ 53 - HB3 GLN 102 # SUP 0.17 HA ARG+ 53 - HB3 GLU- 56 # SUP 0.39 Upper HA LEU 43 - HB ILE 68 4.96 7 0.33 1.15 *+ + + ++ + # peak 941 # SUP 2.89 Upper QG2 ILE 48 - HB3 LEU 67 4.41 13 0.43 1.46 + + + *+++++ +++ + # peak 955 # SUP 3.82 Upper QD1 ILE 29 - HE3 TRP 51 4.92 9 0.25 0.97 + ++ *+ + ++ + # peak 977 # SUP 2.47 Upper HA SER 85 - HB2 PRO 86 3.85 16 0.63 0.85 ++ +*+++++++ +++++ # peak 991 # SUP 4.82 HA GLU- 56 - HG3 GLU- 64 # SUP 1.41 HA SER 85 - HB3 PRO 86 # SUP 4.63 Upper QD1 ILE 19 - QE PHE 34 4.29 8 0.24 1.03 + +*++ ++ + # peak 1108 # SUP 2.30 QD1 ILE 19 - QD PHE 34 # SUP 3.31 QD1 ILE 19 - HZ PHE 34 # SUP 1.94 Upper QD1 ILE 68 - HA VAL 73 5.01 8 0.28 1.25 + +++ *++ + # peak 1112 # SUP 1.85 Upper QD1 ILE 19 - HB3 MET 97 3.51 13 0.37 0.87 + ++*++++ ++++ + # peak 1114 # SUP 0.02 QD1 ILE 19 - HD3 LYS+ 55 # SUP 0.02 QD1 ILE 19 - HB3 ARG+ 22 # SUP 0.02 Upper QD1 ILE 48 - HA THR 61 4.64 9 0.27 0.91 + * ++ ++ +++ # peak 1132 # SUP 1.36 Upper QD1 ILE 48 - HB3 SER 77 4.11 7 0.28 1.11 +++++ + * # peak 1145 # SUP 2.48 Upper QD1 ILE 48 - HB3 LEU 67 3.65 19 1.02 2.27 ++++++++*++++ ++++++ # peak 1153 # SUP 4.47 Upper QD1 ILE 101 - HA GLN 102 4.33 9 0.39 1.08 + *+ ++ ++ ++ # peak 1262 # SUP 3.03 HA HIS+ 98 - QD1 ILE 101 # SUP 0.63 Upper HB3 LEU 67 - HB ILE 68 4.41 16 0.95 1.96 ++ ++++++++* ++++ + # peak 1365 # SUP 4.21 Upper HB2 LEU 17 - HB3 GLU- 18 3.80 13 0.43 1.07 ++ *+ ++ ++++++ + # peak 1396 # SUP 5.00 HB2 LEU 17 - HB VAL 94 # SUP 0.49 Upper HB3 ARG+ 53 - HD3 ARG+ 53 3.55 7 0.17 0.73 + * + + +++ # peak 1442 # SUP 1.00 Upper HA1 GLY 30 - HA ILE 68 4.97 14 0.61 1.45 +++++++ + *++ + + + # peak 1455 # SUP 2.64 Upper HB ILE 19 - HG3 MET 97 3.54 11 0.43 1.11 ++++ ++ ++++ * # peak 1488 # SUP 1.22 HB ILE 19 - HB2 HIS+ 98 # SUP 1.17 Upper HB ILE 19 - QE PHE 34 4.49 12 0.44 1.34 +++ *++++++ ++ # peak 1514 # SUP 1.84 HB ILE 19 - HZ PHE 34 # SUP 1.54 HB ILE 19 - QD PHE 34 # SUP 2.66 HB3 LEU 23 - HZ2 TRP 51 # SUP 1.50 Upper HE2 LYS+ 20 - HG13 ILE 100 4.86 6 0.19 0.77 * + + + ++ # peak 1665 # SUP 2.15 Upper QD1 ILE 19 - HE2 LYS+ 20 4.93 6 0.15 0.62 +++ +* + # peak 1670 # SUP 1.97 HG12 ILE 19 - HE2 LYS+ 20 # SUP 2.95 HE2 LYS+ 20 - QG2 ILE 101 # SUP 0.24 Upper HB2 LEU 43 - HB2 LEU 67 5.10 9 0.47 1.86 + + + + *++ ++ # peak 1697 # SUP 1.74 HB3 LEU 43 - HB2 LEU 67 # SUP 1.08 Upper HE3 LYS+ 20 - QD1 ILE 68 4.82 14 0.77 1.71 ++++ ++* ++++ +++ # peak 1708 # SUP 1.16 Upper HG2 GLU- 18 - HA MET 97 4.85 13 0.49 1.13 ++ + + + +++++++ * # peak 1818 # SUP 0.73 Upper HB3 LEU 43 - HG3 GLU- 45 3.53 15 0.67 1.78 +*++++++ +++ ++ + + # peak 1838 # SUP 1.03 HB3 LEU 43 - HG2 GLU- 45 # SUP 1.28 HG3 GLU- 45 - HB3 LYS+ 78 # SUP 0.20 HG2 GLU- 45 - HB3 LYS+ 78 # SUP 0.54 Upper HB2 LYS+ 20 - HG13 ILE 100 4.23 9 0.33 1.01 + ++ + + + *+ + # peak 1846 # SUP 3.99 HB3 LYS+ 20 - HG13 ILE 100 # SUP 3.89 Upper HB3 PRO 31 - HA ILE 68 4.82 9 0.65 2.24 +++ *+ ++ + + # peak 1893 # SUP 2.11 Upper HA LYS+ 60 - HB2 LYS+ 66 4.35 8 0.25 1.09 ++ ++ ++ + * # peak 1913 # SUP 1.31 HB THR 61 - HB2 LYS+ 66 # SUP 1.55 HB3 LYS+ 72 - HA VAL 94 # SUP 2.91 Upper HG3 GLU- 18 - HB3 MET 97 4.62 13 0.47 1.38 +* + + ++ +++++++ # peak 1914 # SUP 1.52 Upper HB3 MET 97 - QG2 VAL 99 4.99 8 0.28 1.20 + + +++ + * + # peak 1921 # SUP 1.20 HG13 ILE 68 - HB3 MET 97 # SUP 0.45 Upper HG LEU 43 - HB2 LYS+ 44 4.63 12 0.42 1.03 ++ +++ ++ *++++ # peak 2020 # SUP 0.83 Upper HB3 LYS+ 55 - HD3 LYS+ 60 4.25 6 0.20 0.76 ++ * ++ + # peak 2055 # SUP 1.00 HB3 LYS+ 55 - HG3 LYS+ 60 # SUP 0.75 QG2 THR 24 - HB3 LYS+ 55 # SUP 0.02 Upper HA ASN 57 - HB3 PRO 104 3.97 7 0.24 0.90 +++ * + + + # peak 2066 # SUP 0.75 HA TRP 51 - HB3 PRO 104 # SUP 0.60 Upper HA ASN 57 - HB2 PRO 104 4.34 7 0.29 0.99 +++ * + ++ # peak 2067 # SUP 1.15 HA TRP 51 - HB2 PRO 104 # SUP 0.72 Upper HB3 GLN 102 - HA ALA 103 4.05 7 0.19 0.54 ++ + + * + + # peak 2157 # SUP 1.72 HA ILE 101 - HB3 GLN 102 # SUP 1.63 HA ILE 100 - HB3 GLN 102 # SUP 0.50 Upper HA GLU- 54 - HB3 GLN 102 3.71 11 0.41 1.12 + + + ++ +* + +++ # peak 2181 # SUP 1.17 HA PRO 59 - HB3 GLN 102 # SUP 1.17 HB3 GLN 102 - HA LYS+ 108 # SUP 0.89 Upper HB2 GLU- 45 - HB2 GLU- 50 3.87 12 0.43 1.33 ++*+++ ++++ ++ # peak 2325 # SUP 3.93 HB3 GLU- 45 - HB2 GLU- 50 # SUP 4.51 Upper HA LYS+ 55 - HD3 LYS+ 60 5.06 8 0.23 0.69 ++* + +++ + # peak 2434 # SUP 0.66 HA LEU 17 - HD3 LYS+ 32 # SUP 0.02 Upper HB2 LEU 67 - HG13 ILE 68 4.75 7 0.24 0.92 + + *+ + + + # peak 2466 # SUP 4.43 HB2 LEU 67 - HG12 ILE 68 # SUP 3.15 HG13 ILE 68 - HB3 MET 97 # SUP 0.45 HD3 LYS+ 32 - HG13 ILE 68 # SUP 0.98 HD3 LYS+ 32 - HG12 ILE 68 # SUP 0.44 HG12 ILE 68 - HB3 MET 97 # SUP 0.83 Upper HG13 ILE 19 - HA ILE 68 5.09 10 0.41 1.29 + ++++ *+ + ++ # peak 2485 # SUP 2.18 Upper HG13 ILE 19 - HG13 ILE 68 3.58 6 0.22 1.30 + + *+ ++ # peak 2498 # SUP 2.40 HG13 ILE 19 - QG2 VAL 99 # SUP 0.10 Upper QD2 LEU 67 - HB ILE 68 3.89 7 0.23 0.74 + + +++ + * # peak 2526 # SUP 4.57 Upper QD2 LEU 74 - HB3 GLU- 75 4.31 6 0.21 0.64 + + * + ++ # peak 2674 # SUP 3.46 HB VAL 47 - QD2 LEU 74 # SUP 0.39 Upper HB2 LEU 67 - QD2 LEU 74 3.55 14 0.44 1.04 ++++ + ++ ++ ++*++ # peak 2676 # SUP 2.85 QD2 LEU 74 - HG3 ARG+ 84 # SUP 0.91 Upper HG2 LYS+ 20 - HG13 ILE 100 2.83 11 0.47 1.73 + ++ ++++++ +* # peak 2783 # SUP 2.99 Upper QG1 VAL 99 - QG2 ILE 101 3.84 11 0.29 0.84 + + + +++ +++*+ # peak 3020 # SUP 1.04 QD1 ILE 68 - QG1 VAL 99 # SUP 0.41 Upper HG3 ARG+ 53 - QG2 ILE 101 3.92 13 0.46 1.40 + +++ ++++*+++ + # peak 3304 # SUP 2.16 HB3 GLU- 75 - QG2 ILE 101 # SUP 0.32 Upper HG2 LYS+ 20 - HB3 ASP- 28 5.50 6 0.22 0.68 + + +* + + # peak 3330 # SUP 2.69 HB3 ASP- 28 - HG13 ILE 100 # SUP 0.79 HB3 ASP- 28 - QG1 VAL 99 # SUP 0.72 Upper HB2 LEU 67 - HB ILE 68 5.26 12 0.49 1.20 +*+ + + + +++ +++ # peak 3333 # SUP 7.04 HB3 LYS+ 32 - HB ILE 68 # SUP 0.44 Upper HG12 ILE 48 - HB3 LEU 67 4.23 12 0.38 1.15 ++ + ++++++ +*+ # peak 3346 # SUP 2.48 HG13 ILE 48 - HB3 LEU 67 # SUP 3.28 HG12 ILE 48 - HB3 LYS+ 60 # SUP 0.29 Upper QD1 LEU 23 - HB VAL 99 4.55 10 0.38 1.22 ++ ++* + + + + + # peak 3374 # SUP 2.54 QD1 LEU 23 - HG2 GLN 102 # SUP 0.42 Upper QD2 LEU 23 - HB VAL 99 5.50 11 0.35 0.69 ++ + + ++ +++*+ # peak 3392 # SUP 1.16 QD2 LEU 23 - HG2 GLN 102 # SUP 0.44 QD2 LEU 23 - HG3 GLN 102 # SUP 0.42 Upper QD2 LEU 23 - HB2 HIS+ 98 5.23 7 0.30 1.32 ++ + + + +* # peak 3394 # SUP 1.10 QD2 LEU 23 - HE3 LYS+ 60 # SUP 0.45 QD2 LEU 23 - HG3 MET 97 # SUP 0.17 Upper HA1 GLY 30 - HG2 LYS+ 32 5.50 11 0.35 1.13 ++++ +++ ++ * + # peak 3457 # SUP 1.02 HD3 PRO 31 - HG2 LYS+ 32 # SUP 3.11 Upper QG2 VAL 99 - HG12 ILE 100 4.44 11 0.34 0.88 +++ + + ++ *+ ++ # peak 3472 # SUP 1.78 Upper HB3 GLU- 45 - HB3 SER 77 4.97 11 0.48 1.21 + + + ++++++ + * # peak 3560 # SUP 2.09 HB2 GLU- 45 - HB3 SER 77 # SUP 1.79 Upper QG2 VAL 94 - HB THR 96 4.14 7 0.24 1.46 * + +++ + + # peak 3564 # SUP 1.32 QD1 ILE 19 - HB THR 96 # SUP 1.36 HG12 ILE 19 - HB THR 96 # SUP 1.76 Upper HE1 TRP 51 - HB3 LYS+ 55 5.48 6 0.19 1.00 + +*++ + # peak 3568 # SUP 2.53 Upper HB2 LYS+ 20 - HG3 PRO 31 5.29 14 0.63 1.61 ++++++++++ + ++ * # peak 3637 # SUP 2.06 HB3 LYS+ 20 - HG3 PRO 31 # SUP 1.40 HB2 LYS+ 20 - HB ILE 29 # SUP 2.29 HB3 LYS+ 20 - HB ILE 29 # SUP 2.24 Upper HG3 GLU- 45 - HB3 SER 77 5.16 12 0.33 0.82 +++ +++ + ++ * ++ # peak 3645 # SUP 1.61 HG2 GLU- 45 - HB3 SER 77 # SUP 1.92 Upper HG3 GLU- 18 - HA ALA 33 5.20 11 0.49 1.25 ++ + + * ++++ + + # peak 3650 # SUP 1.52 HG3 GLU- 18 - HA HIS+ 98 # SUP 0.85 Upper HB ILE 48 - HB3 SER 77 5.44 6 0.23 1.13 + + *+ + + # peak 3673 # SUP 2.48 Upper QE PHE 21 - HB ILE 68 5.50 7 0.29 1.78 + + +++*+ # peak 3696 # SUP 3.74 Upper HD2 PRO 52 - HD2 ARG+ 53 5.50 9 0.34 1.32 + * ++++ + + + # peak 3730 # SUP 0.02 HA LEU 43 - HD3 ARG+ 84 # SUP 0.02 Upper QD1 ILE 19 - HB3 PHE 34 5.50 12 0.42 1.24 +++ ++* ++ +++ + # peak 3792 # SUP 0.02 HB3 PHE 34 - QD1 ILE 68 # SUP 0.02 QD1 ILE 19 - HD3 PRO 35 # SUP 0.02 QD1 ILE 19 - HD3 ARG+ 84 # SUP 0.02 QD1 ILE 68 - HD3 ARG+ 84 # SUP 0.02 Upper HB2 LEU 67 - QD1 ILE 68 3.70 12 0.46 1.64 +++ + +* ++++ ++ # peak 3797 # SUP 4.56 QD1 ILE 68 - HB3 MET 97 # SUP 2.09 HD3 LYS+ 32 - QD1 ILE 68 # SUP 0.44 Upper HB3 ASP- 28 - QD1 ILE 29 5.50 6 0.18 0.52 + * ++ ++ # peak 3799 # SUP 3.77 Upper HB2 LEU 17 - QG2 VAL 94 4.04 8 0.35 1.33 +++ + ++ * + # peak 3853 # SUP 1.71 QB ALA 91 - QG2 VAL 94 # SUP 0.93 HG13 ILE 19 - QG2 VAL 94 # SUP 0.72 Upper QD PHE 21 - HB3 ARG+ 22 4.42 7 0.25 0.78 + *+ +++ + # peak 302 # SUP 2.27 QD PHE 21 - HB3 MET 97 # SUP 0.53 Upper QD1 ILE 19 - QE PHE 34 4.43 14 0.55 1.48 + ++ +*++++++ + ++ # peak 318 # SUP 2.30 HG12 ILE 19 - QE PHE 34 # SUP 2.14 Upper HB3 LYS+ 32 - HZ PHE 34 4.13 7 0.18 0.67 + ++ ++* + # peak 332 # SUP 5.33 HD3 LYS+ 32 - HZ PHE 34 # SUP 3.84 HB ILE 19 - HZ PHE 34 # SUP 1.54 Upper HD1 TRP 51 - HB3 ARG+ 53 4.42 7 0.24 0.83 +* ++ + ++ # peak 342 # SUP 0.75 Upper HD1 TRP 51 - HD2 PRO 52 4.67 6 0.17 0.65 * ++++ + # peak 525 # SUP 0.02 HA SER 27 - HD1 TRP 51 # SUP 0.02 Upper HZ2 TRP 51 - HB3 LYS+ 55 5.05 13 0.54 1.82 ++ +++ ++ ++* + + + # peak 527 # SUP 0.75 HZ2 TRP 51 - HG3 PRO 104 # SUP 0.02 Upper QD TYR 83 - HG3 ARG+ 84 4.59 6 0.18 0.61 + * ++ + + # peak 551 # SUP 3.06 HB3 LYS+ 81 - QD TYR 83 # SUP 0.92 Upper QG2 ILE 19 - QD PHE 34 5.03 10 0.37 1.57 ++ + ++ + + ++ * # peak 563 # SUP 1.94 Upper QD PHE 34 - QD1 LEU 43 4.71 11 0.45 1.33 +* +++++ + + + + # peak 564 # SUP 1.14 Upper HB2 LEU 17 - QE PHE 34 4.27 11 0.45 1.43 +++ +++ +*+ ++ # peak 569 # SUP 1.17 HG3 LYS+ 20 - QE PHE 34 # SUP 0.87 Upper QE PHE 21 - QG2 THR 46 4.74 7 0.35 1.48 +* + ++++ # peak 570 # SUP 0.02 HG3 LYS+ 20 - QE PHE 21 # SUP 0.02 HB2 LEU 17 - QE PHE 21 # SUP 0.02 QE PHE 21 - QB ALA 103 # SUP 0.02 Upper QE PHE 21 - HB2 LEU 67 4.80 9 0.33 1.35 + + + ++ *+++ # peak 571 # SUP 1.73 QE PHE 21 - HB3 ARG+ 22 # SUP 1.63 QE PHE 21 - HB3 MET 97 # SUP 0.43 Upper HN LYS+ 66 - HB2 LEU 67 4.34 9 0.51 1.47 ++ + + + * ++ + # peak 25 # SUP 0.02 HG LEU 23 - HN LYS+ 66 # SUP 0.02 HN LYS+ 66 - HG12 ILE 101 # SUP 0.02 Upper HN MET 97 - HA HIS+ 98 4.11 20 0.87 1.29 ++++++++*+++++++++++ # peak 71 # SUP 1.57 Upper HN LYS+ 20 - HN MET 97 4.76 6 0.25 1.30 +++ + * + # peak 73 # SUP 2.10 Upper HN ARG+ 22 - HN VAL 99 4.94 14 0.48 1.11 +++++ +++ *++ + ++ # peak 138 # SUP 1.87 HN ARG+ 22 - HN ASP- 28 # SUP 0.64 Upper HN GLU- 50 - HN TRP 51 3.93 10 0.30 0.74 +*+ + +++++ + # peak 172 # SUP 4.28 Upper HN LEU 17 - HG2 GLU- 18 4.38 6 0.18 0.77 + ++ + + * # peak 211 # SUP 5.37 HG2 GLU- 18 - HN THR 96 # SUP 1.36 Upper HB3 LYS+ 55 - HN GLU- 56 4.03 6 0.13 0.59 * ++ ++ + # peak 227 # SUP 4.14 Upper HN GLU- 56 - HG3 GLU- 64 4.37 8 0.31 1.12 ++ ++++ * + # peak 228 # SUP 0.78 HG3 GLU- 50 - HN GLU- 56 # SUP 0.09 Upper HB2 LYS+ 44 - HN LEU 67 5.48 7 0.23 1.06 + * + + + + + # peak 281 # SUP 1.01 HB3 PRO 31 - HN LEU 67 # SUP 0.24 HB3 GLU- 45 - HN LEU 67 # SUP 0.21 HB2 GLU- 45 - HN LEU 67 # SUP 0.21 Upper HN PHE 21 - HA2 GLY 30 3.98 6 0.21 1.02 + + + +*+ # peak 312 # SUP 2.04 HN PHE 21 - HA PRO 31 # SUP 1.14 Upper HB3 ARG+ 53 - HN LYS+ 55 3.78 9 0.30 0.92 ++ + + +* ++ + # peak 413 # SUP 1.72 Upper HG3 GLU- 54 - HN LYS+ 55 4.60 6 0.14 0.49 ++ *+ ++ # peak 418 # SUP 3.14 Upper HG13 ILE 19 - HN ILE 68 4.60 13 0.40 1.04 *++ +++++ +++++ # peak 458 # SUP 2.29 QB ALA 42 - HN ILE 68 # SUP 0.14 HB3 LYS+ 20 - HN ILE 68 # SUP 0.57 QG2 THR 38 - HN ILE 68 # SUP 0.10 QG2 THR 39 - HN ILE 68 # SUP 0.10 HB2 LYS+ 20 - HN ILE 68 # SUP 0.18 Upper HB3 LEU 17 - HN LEU 90 3.49 9 0.32 0.92 * + ++ + ++ + + # peak 491 # SUP 0.44 Upper HA LYS+ 72 - HN VAL 94 4.89 8 0.35 1.45 + +++ + + *+ # peak 522 # SUP 0.99 Upper HB3 MET 97 - HN VAL 99 4.70 13 0.50 1.19 *++ + + +++ +++ ++ # peak 540 # SUP 3.38 HB3 ARG+ 22 - HN VAL 99 # SUP 2.94 Upper QD1 LEU 23 - HN VAL 99 5.08 8 0.45 1.68 + ++ +++* + # peak 541 # SUP 2.62 HN VAL 99 - QD1 ILE 101 # SUP 0.31 Upper HN LEU 17 - HN PHE 34 4.58 12 0.40 1.05 +++++ + ++ * ++ + # peak 691 # SUP 2.44 Upper HN THR 46 - HB2 GLU- 50 4.45 6 0.31 1.33 ++ +* + + # peak 714 # SUP 1.77 Upper HN THR 46 - HB3 SER 77 4.91 11 0.52 1.29 ++++ + *+ ++++ # peak 716 # SUP 1.59 Upper HN GLU- 45 - HB THR 46 4.36 7 0.27 0.66 + +*++ + + # peak 734 # SUP 2.68 HA ASN 76 - HN LYS+ 81 # SUP 0.75 HA SER 77 - HN LYS+ 81 # SUP 0.15 Upper HG2 GLU- 64 - HN VAL 65 3.67 7 0.26 1.00 +* ++ ++ + # peak 743 # SUP 3.08 Upper HN GLU- 64 - HN VAL 65 3.86 7 0.21 0.74 + + + + ++ * # peak 744 # SUP 3.91 Upper HA ALA 42 - HN GLU- 45 4.19 11 0.36 1.12 + + *++ +++ ++ + # peak 763 # SUP 3.03 HN GLU- 45 - HA SER 49 # SUP 3.09 HN GLU- 45 - HB3 SER 49 # SUP 2.02 Upper HA2 GLY 26 - HN ASP- 28 3.50 6 0.23 0.90 + + + * + + # peak 824 # SUP 1.57 HA1 GLY 26 - HN ASP- 28 # SUP 2.29 Upper HG3 ARG+ 53 - HN GLU- 54 4.11 6 0.18 0.70 + ++ + +* # peak 855 # SUP 3.49 Upper HN TYR 83 - HN ARG+ 84 3.65 8 0.24 0.64 ++ *+ + + + + # peak 876 # SUP 3.94 Upper HN SER 41 - HA ALA 42 4.40 20 0.56 0.84 ++++*+++++++++++++++ # peak 934 # SUP 1.31 Upper HN ASN 57 - HG3 GLU- 64 5.19 13 0.37 0.76 +++++ *++ +++ ++ # peak 946 # SUP 0.96 HG3 GLU- 50 - HN ASN 57 # SUP 0.11 Upper HN ILE 48 - HB3 LEU 67 4.02 10 0.35 1.04 + +++++ * + ++ # peak 950 # SUP 2.86 HZ2 TRP 51 - HG3 LYS+ 55 # SUP 1.99 Upper HB2 PRO 59 - HN THR 61 4.16 9 0.28 0.92 +++* + + ++ + # peak 1037 # SUP 2.21 HN THR 61 - HB2 LYS+ 66 # SUP 1.78 HB3 PRO 59 - HN THR 61 # SUP 1.89 Upper QD1 ILE 48 - HN THR 61 4.62 13 0.36 0.81 ++++ *+++ +++++ # peak 1044 # SUP 2.52 HG13 ILE 48 - HN THR 61 # SUP 1.04 HG12 ILE 48 - HN THR 61 # SUP 1.33 Upper HN GLY 71 - QG2 VAL 94 4.04 9 0.30 0.86 *++++ +++ + # peak 1074 # SUP 1.79 QD1 ILE 19 - HN GLY 71 # SUP 0.49 HG12 ILE 19 - HN GLY 71 # SUP 0.34 Upper HN THR 24 - HB3 GLU- 50 4.24 11 0.48 1.56 + +++ + + +++*+ # peak 1093 # SUP 0.75 HN THR 24 - HB ILE 48 # SUP 0.02 Upper HN ARG+ 53 - HB3 GLU- 54 3.84 13 0.65 1.35 ++++++++ ++ *+ + # peak 1099 # SUP 2.61 HN ARG+ 53 - HB3 GLU- 56 # SUP 0.24 Upper HN ARG+ 53 - HA LYS+ 55 5.06 7 0.28 0.84 + + ++ * ++ # peak 1101 # SUP 0.64 Upper HE1 TRP 51 - HB3 ARG+ 53 4.38 6 0.18 0.58 *+ ++ ++ # peak 1117 # SUP 1.71 HB3 GLU- 50 - HE1 TRP 51 # SUP 1.65 Upper HE1 TRP 51 - HG3 LYS+ 55 5.01 10 0.32 1.15 + +*++ ++++ + # peak 1118 # SUP 1.16 Upper HN LYS+ 20 - HA2 GLY 30 4.52 8 0.29 1.52 ++ + ++ ++ * # peak 1163 # SUP 1.47 Angle PSI LEU 17 116.00 146.00 6 5.15 18.24 + + ++ +* Angle PHI ILE 19 239.00 273.00 14 9.16 27.01 + +*+++ ++++ + +++ Angle PSI ILE 19 124.00 144.00 12 9.67 37.35 ++ + + +++ ++++* Angle PHI LYS+ 20 204.00 242.00 9 8.59 46.56 + + + ++ + ++* Angle PHI PHE 21 237.00 261.00 11 9.16 38.20 ++++ + + + ++ *+ Angle PSI PHE 21 106.00 132.00 6 4.25 27.43 +++ + +* Angle PHI ARG+ 22 225.00 267.00 7 5.77 24.45 + + * ++ + + Angle PSI ARG+ 22 107.00 141.00 7 4.23 18.27 + + + + +* + Angle PHI THR 24 276.00 298.00 11 7.25 19.33 ++ ++++ +++ * + Angle PSI THR 24 313.00 345.00 9 4.75 14.61 + ++ + * + + ++ Angle PHI ASP- 25 248.00 276.00 12 5.82 12.70 +++ +++ + * ++++ Angle PSI ASP- 25 359.00 25.00 9 5.47 16.21 +*+++ + + + + Angle PHI ASP- 28 210.00 256.00 8 6.74 22.33 + + +* + +++ Angle PSI ILE 29 109.00 149.00 12 10.34 28.74 + +++++ +* ++ + + Angle PSI PRO 31 128.00 150.00 13 14.41 46.54 + +++ +++++++ +* Angle PHI LYS+ 32 205.00 253.00 13 10.44 51.83 + +++++++ + +++ * Angle PSI LYS+ 32 137.00 157.00 16 14.42 53.98 +++ +++++++++ + + +* Angle PHI ALA 33 246.00 278.00 19 18.80 37.22 ++++++++++++++*++ ++ Angle PSI ALA 33 120.00 148.00 10 10.74 31.28 +* ++++ ++++ Angle PHI PHE 34 222.00 260.00 11 5.69 13.64 ++ +++*+ + + + + Angle PSI PHE 34 116.00 164.00 6 3.18 9.06 + ++ * ++ Angle PSI VAL 40 319.00 339.00 8 4.30 10.83 + + * ++ ++ + Angle PHI SER 41 281.00 301.00 7 4.34 12.78 + + + +* + + Angle PSI SER 41 309.00 329.00 11 4.91 10.72 * ++ + +++ + + ++ Angle PHI ALA 42 282.00 302.00 6 4.05 14.25 + + ++ * + Angle PSI ALA 42 314.00 334.00 6 3.49 10.77 +* + + + + Angle PHI LEU 43 283.00 303.00 10 7.72 20.57 + * + + + ++ +++ Angle PSI LEU 43 314.00 338.00 13 8.92 29.95 + ++ +++ +++++* + Angle PHI LYS+ 44 263.00 301.00 9 4.54 16.02 + * + ++ + +++ Angle PSI LYS+ 44 314.00 10.00 9 8.22 34.79 + * +++++ + + Angle PHI GLU- 45 283.00 303.00 12 7.19 20.86 + + *+ +++ +++++ Angle PSI GLU- 45 311.00 337.00 10 6.31 21.82 + *++ + ++++ + Angle PHI THR 46 286.00 306.00 14 11.08 37.32 ++++++ ++*+ + +++ Angle PSI THR 46 307.00 333.00 12 10.84 46.16 +++ + ++ +++ *+ + Angle PHI VAL 47 286.00 306.00 14 9.35 30.94 ++ *++ +++++ ++++ Angle PSI VAL 47 304.00 324.00 7 5.19 23.34 *++ + +++ Angle PHI ILE 48 291.00 311.00 8 7.68 49.01 +++ ++++ * Angle PHI TRP 51 251.00 281.00 10 5.79 16.12 ++ +* + ++ +++ Angle PSI TRP 51 110.00 138.00 7 5.89 43.35 ++ + * + ++ Angle PHI ARG+ 53 285.00 305.00 15 11.13 41.37 + ++ ++ ++ *+++++++ Angle PSI ARG+ 53 314.00 334.00 20 20.78 29.83 +*++++++++++++++++++ Angle PHI GLU- 54 256.00 286.00 9 4.55 13.58 + *+ ++++ + + Angle PSI GLU- 54 331.00 13.00 6 3.62 10.44 * + ++ + + Angle PHI THR 61 232.00 276.00 7 4.53 16.35 + + ++ ++ * Angle PHI VAL 62 289.00 309.00 6 3.35 13.38 + *+ +++ Angle PHI VAL 65 225.00 259.00 7 5.05 16.02 + *+ + + + + Angle PSI VAL 65 92.00 130.00 15 10.66 24.76 +++++++ ++ ++* ++ + Angle PHI LYS+ 66 235.00 281.00 10 7.17 24.54 + + + + + +*++ + Angle PSI LYS+ 66 118.00 152.00 8 6.93 35.89 +++ ++++* Angle PHI LEU 67 223.00 259.00 9 6.79 19.50 + + ++ * ++ + + Angle PSI LEU 67 135.00 155.00 19 15.37 38.25 ++++++++++ +++++++*+ Angle PHI ILE 68 227.00 253.00 12 12.98 50.13 + ++++ + +++ ++* Angle PSI SER 69 110.00 134.00 8 4.42 14.17 +*+ + + + + + Angle PSI LYS+ 72 116.00 150.00 10 7.44 19.83 + + + ++++ +*+ Angle PHI VAL 73 244.00 278.00 6 2.98 9.64 +++ *+ + Angle PSI VAL 73 107.00 137.00 14 7.58 18.39 +++++ ++++ ++ ++ * Angle PSI ASN 76 320.00 344.00 9 4.58 18.09 + *+ ++ + +++ Angle PHI THR 79 222.00 272.00 6 2.69 7.28 ++ + +* + Angle PSI VAL 80 313.00 333.00 8 4.12 12.04 * + + ++ + ++ Angle PHI LYS+ 81 287.00 307.00 7 4.11 13.76 * + + + +++ Angle PHI SER 85 256.00 276.00 6 4.64 25.53 * + + + ++ Angle PHI LEU 90 254.00 298.00 10 4.99 17.12 +++ *++ + ++ + Angle PSI GLY 92 349.00 11.00 10 8.26 38.73 + ++ *++++++ Angle PHI ALA 93 251.00 297.00 10 6.97 43.57 + + ++ *+++++ Angle PSI ALA 93 109.00 151.00 13 9.96 32.67 +++ ++++++ + ++* Angle PHI VAL 94 245.00 279.00 15 13.27 47.52 +++ ++++++ +++ ++* Angle PSI VAL 94 119.00 147.00 6 4.86 25.90 + +* + + + Angle PHI THR 95 219.00 273.00 6 4.41 21.03 + + + + * + Angle PSI THR 95 113.00 139.00 15 10.51 28.20 ++ +++ ++ +++*++++ Angle PHI THR 96 246.00 294.00 13 11.47 26.24 ++ ++ + +++ + ++* + Angle PSI THR 96 116.00 146.00 12 10.49 46.58 + ++ + + + ++*++ + Angle PHI MET 97 248.00 292.00 10 9.03 29.12 + + + + ++*+++ Angle PSI MET 97 120.00 166.00 8 7.52 33.65 + +++ +* + + Angle PSI HIS+ 98 121.00 149.00 18 18.15 40.46 ++++++++ +++++++++* Angle PHI VAL 99 242.00 268.00 13 12.07 33.11 + ++ +++ + +* +++ + Angle PSI VAL 99 121.00 143.00 10 7.59 28.27 + + + + +* ++ ++ Angle PHI ILE 100 227.00 273.00 6 3.73 13.66 + ++ + + * Angle PSI ILE 100 113.00 143.00 15 13.55 34.34 ++++++++++ ++ *+ + Angle PHI ILE 101 252.00 274.00 14 10.15 23.77 +++++ *+++ ++++ + Angle PSI ILE 101 107.00 131.00 12 7.87 20.23 + + +++ ++ + +*+ + Angle PHI GLN 102 231.00 287.00 9 6.16 17.50 + + * + +++ + + 130 violated distance constraints. 81 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 5.32 +/- 1.28 A (3.47..8.18 A) Average heavy atom RMSD to mean : 5.84 +/- 1.27 A (4.08..8.61 A)