Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 53.07 114 73.7 1.13 33 33.1 0.44 29 378.0 22.45 2 53.34 101 73.1 1.81 41 31.4 0.54 28 379.2 27.39 3 54.73 108 73.7 1.06 39 34.0 0.63 29 418.4 25.76 4 55.46 101 75.5 1.13 37 35.6 0.46 31 392.1 28.53 5 55.51 113 78.0 1.04 44 35.5 0.59 22 359.9 24.36 6 57.76 96 75.3 1.27 36 32.6 0.71 33 376.2 21.14 7 57.78 103 77.5 1.37 31 33.3 0.51 33 363.7 21.89 8 59.55 104 76.4 1.55 41 37.6 0.60 27 417.4 33.29 9 59.68 116 80.9 1.09 41 37.3 0.46 21 364.8 23.80 10 59.91 97 74.6 1.65 34 35.9 0.42 32 376.7 26.56 11 60.59 105 80.0 1.35 45 38.1 0.48 31 410.0 23.38 12 60.82 104 77.9 1.33 36 33.4 0.61 24 379.7 26.53 13 60.84 101 73.7 1.54 48 39.7 0.76 26 399.6 22.65 14 60.85 109 80.3 1.27 44 37.8 0.61 36 424.3 20.57 15 60.90 102 75.6 1.20 40 36.7 0.71 32 382.1 24.46 16 61.02 107 79.1 1.27 48 38.7 0.71 29 360.2 23.99 17 61.32 115 85.8 1.00 44 35.7 0.47 27 359.2 20.08 18 61.73 97 77.7 1.57 40 36.9 0.83 28 337.6 19.77 19 62.40 107 77.8 1.28 49 39.6 0.68 26 366.0 25.64 20 63.10 105 77.9 1.63 45 38.3 0.58 30 372.2 25.70 Ave 59.02 105 77.2 1.33 41 36.1 0.59 29 380.9 24.40 +/- 2.97 6 3.0 0.22 5 2.4 0.11 4 22.4 3.16 Min 53.07 96 73.1 1.00 31 31.4 0.42 21 337.6 19.77 Max 63.10 116 85.8 1.81 49 39.7 0.83 36 424.3 33.29 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 HN LEU 23 - QD1 LEU 23 3.72 6 0.20 0.67 + + * + + + # peak 2 # SUP 5.72 QD1 LEU 23 - HN ILE 29 # SUP 0.99 Upper QD PHE 21 - QG2 VAL 47 3.79 6 0.19 0.66 + ++ ++ * # peak 12 # SUP 3.28 Upper HG2 LYS+ 78 - HB THR 79 3.86 6 0.23 0.58 ++* + + + # peak 19 # SUP 2.58 Upper HB ILE 48 - QG2 VAL 62 3.78 7 0.28 0.68 ++ * + + + + # peak 50 # SUP 0.75 Upper HB2 SER 85 - QG2 VAL 87 3.58 8 0.23 0.64 + + + ++ + + * # peak 67 # SUP 1.34 QG2 VAL 40 - HB2 SER 85 # SUP 1.05 HB2 ARG+ 84 - HB2 SER 85 # SUP 1.26 Upper QG2 VAL 73 - HN LEU 74 3.36 20 0.59 0.78 +++++++++*++++++++++ # peak 96 # SUP 4.10 Upper HG3 GLU- 45 - QG2 VAL 62 3.33 6 0.25 0.66 + + * + ++ # peak 142 # SUP 3.18 Upper HB3 SER 49 - HB ILE 100 3.61 7 0.24 0.66 + +++ + + * # peak 145 # SUP 2.50 Upper QD1 LEU 67 - QD1 LEU 74 3.23 6 0.25 0.93 ++ * + ++ # peak 150 # SUP 5.76 HG12 ILE 68 - QD1 LEU 74 # SUP 3.51 Upper HN LEU 43 - QD1 LEU 43 3.92 14 0.35 0.50 ++++++ ++++*+ ++ # peak 162 # SUP 6.86 Upper HA LEU 43 - QD1 LEU 43 3.13 8 0.24 0.90 ++ + ++ + + * # peak 196 # SUP 4.35 Upper QD1 LEU 43 - QG1 VAL 47 3.01 14 0.45 0.88 + ++++* ++ + +++++ # peak 260 # SUP 1.86 QG2 VAL 40 - QD1 LEU 43 # SUP 3.96 Upper QG1 VAL 94 - HN THR 95 3.81 8 0.23 0.56 * + +++ + + + # peak 284 # SUP 5.25 Upper HA PRO 104 - QG2 VAL 105 3.19 14 0.32 0.40 ++++ ++++++ +* + + # peak 328 # SUP 1.83 HA PRO 104 - QG1 VAL 105 # SUP 2.42 QG2 VAL 87 - HA THR 95 # SUP 0.85 QG2 VAL 40 - HA THR 95 # SUP 1.21 Upper HB2 SER 49 - HN GLU- 50 3.49 15 0.40 0.62 + ++ +++ ++++ +*+ ++ # peak 364 # SUP 3.56 HB3 SER 49 - HN GLU- 50 # SUP 3.97 Upper HA VAL 13 - HN ASN 15 3.60 19 0.51 0.87 +++++++++++++ *+++++ # peak 366 # SUP 3.13 Upper HG3 PRO 86 - QG2 VAL 87 2.73 7 0.28 0.61 + + * + +++ # peak 391 # SUP 2.68 Upper HB2 GLU- 18 - QG2 VAL 94 3.10 6 0.18 0.51 + ++ + + * # peak 392 # SUP 4.54 HB2 GLU- 18 - QG2 THR 96 # SUP 2.89 Upper QG2 VAL 13 - HN ASN 15 3.43 16 0.46 0.66 ++++++ +++++ ++*++ # peak 520 # SUP 2.88 Upper HA LYS+ 44 - HB VAL 47 3.87 6 0.15 0.40 ++* ++ + # peak 569 # SUP 2.27 HA LYS+ 44 - HG2 GLU- 45 # SUP 2.41 Upper HD3 LYS+ 20 - HA ILE 29 3.54 20 0.65 1.10 ++++++++++++++*+++++ # peak 574 # SUP 0.47 Upper QB ALA 42 - HB2 LEU 43 3.63 15 0.42 0.95 + ++++ +++ +*+++++ # peak 708 # SUP 3.69 Upper QG2 ILE 101 - HN GLN 102 3.39 20 0.76 0.92 ++++++++*+++++++++++ # peak 746 # SUP 4.28 Upper QG2 ILE 68 - HN GLY 71 3.36 6 0.17 0.72 +* + +++ # peak 749 # SUP 1.50 Upper HB3 SER 49 - QG2 ILE 101 3.69 15 0.39 0.59 ++*++ ++ + +++++ ++ # peak 759 # SUP 4.63 HA SER 49 - QG2 ILE 101 # SUP 1.97 Upper QG2 ILE 68 - HA1 GLY 71 3.64 6 0.14 0.48 *+ + + ++ # peak 769 # SUP 1.50 Upper HB2 LEU 17 - QG2 ILE 29 3.59 12 0.33 0.61 ++++++++* + ++ # peak 905 # SUP 0.75 Upper HA PRO 52 - HA ARG+ 53 3.44 20 0.65 0.85 +++++++++++++++++++* # peak 932 # SUP 2.31 HA LYS+ 63 - HA GLU- 64 # SUP 2.86 Upper HA GLU- 56 - HN ASN 57 2.98 10 0.31 0.57 ++ +++ + ++* + # peak 975 # SUP 1.34 Upper QD1 ILE 29 - HA TRP 51 3.36 19 0.62 1.10 +++ +++++++*++++++++ # peak 980 # SUP 2.44 HA2 GLY 26 - QD1 ILE 29 # SUP 0.10 HA SER 27 - QD1 ILE 29 # SUP 0.68 Upper QD1 ILE 29 - HB3 TRP 51 3.50 11 0.41 1.02 +* ++ + ++ ++++ # peak 989 # SUP 2.40 Upper QG1 VAL 13 - HB2 GLN 16 3.65 9 0.30 0.77 ++ ++ ++ * + + # peak 995 # SUP 1.11 HB3 LEU 23 - QD1 ILE 29 # SUP 0.75 Upper HA GLU- 12 - HN ASN 15 2.78 13 0.35 0.61 ++++ ++ ++* ++++ # peak 1007 # SUP 1.99 Upper HB THR 39 - HA SER 85 3.42 10 0.31 0.98 + +++ + + +* + + # peak 1012 # SUP 2.63 HB THR 39 - HA ARG+ 84 # SUP 1.87 Upper QD1 ILE 19 - HN MET 97 3.92 11 0.34 0.68 ++ ++++ + ++* + # peak 1106 # SUP 3.44 QD1 ILE 19 - HN THR 96 # SUP 6.44 Upper HA LEU 90 - HN GLY 92 3.29 7 0.23 0.77 + ++ ++ * + # peak 1127 # SUP 1.00 Upper QD1 ILE 48 - HN THR 61 3.71 9 0.29 0.74 * +++ + + ++ + # peak 1129 # SUP 2.60 QD1 ILE 48 - HN GLU- 64 # SUP 0.60 Upper QG2 ILE 48 - QD1 ILE 100 2.43 17 0.86 1.65 +++++ ++*+++ ++++++ # peak 1199 # SUP 0.45 QD1 ILE 100 - QG2 ILE 101 # SUP 3.41 Upper HZ3 TRP 51 - QD1 ILE 101 3.93 10 0.38 1.17 + ++ ++ + * + + + # peak 1261 # SUP 1.24 Upper QG1 VAL 99 - QD1 ILE 101 3.07 11 0.32 0.62 ++ ++ + + + *+++ # peak 1274 # SUP 1.07 Upper HA1 GLY 30 - HA PRO 31 3.83 20 0.72 0.83 +++++++*++++++++++++ # peak 1455 # SUP 3.55 Upper HB ILE 19 - HN MET 97 3.74 13 0.36 0.67 ++++ *++++ ++ ++ # peak 1513 # SUP 2.87 HB ILE 19 - HN THR 96 # SUP 5.23 HB ILE 19 - HN PHE 21 # SUP 1.51 Upper HE3 LYS+ 20 - QG2 ILE 29 3.35 9 0.22 0.70 + ++ ++ + * + + # peak 1668 # SUP 3.24 HE3 LYS+ 20 - QG2 VAL 99 # SUP 2.72 Upper HE2 LYS+ 20 - QG2 THR 96 3.80 11 0.30 0.90 +++++ + ++*+ + # peak 1670 # SUP 1.47 QD1 ILE 19 - HE2 LYS+ 20 # SUP 2.34 HG12 ILE 19 - HE2 LYS+ 20 # SUP 2.97 Upper QG2 VAL 40 - HB2 LEU 43 3.66 8 0.28 0.76 ++*+ ++ + + # peak 1706 # SUP 3.14 Upper HE3 LYS+ 20 - QG2 THR 96 3.71 20 0.78 1.26 ++++++++++++*+++++++ # peak 1708 # SUP 1.62 Upper QD1 ILE 68 - HB2 LEU 74 3.53 10 0.26 0.59 + + ++ + ++ ++* # peak 1710 # SUP 3.11 HB2 LEU 43 - HG3 LYS+ 44 # SUP 2.79 QG1 VAL 40 - HB2 LEU 43 # SUP 0.74 HG3 LYS+ 66 - HB2 LEU 74 # SUP 1.12 Upper HB3 LYS+ 81 - HB3 ASP- 82 3.84 9 0.25 0.57 ++ + + +++ * + # peak 1740 # SUP 3.44 HB3 ASP- 82 - HG3 ARG+ 84 # SUP 0.63 Upper HE3 LYS+ 20 - HB2 PHE 21 3.83 9 0.33 1.07 *+ + + ++ +++ # peak 1757 # SUP 3.30 Upper HN GLU- 50 - HG3 GLU- 50 3.74 20 0.60 0.71 +++++++++++*++++++++ # peak 1828 # SUP 4.37 Upper HB3 LYS+ 60 - QG2 THR 61 3.47 10 0.36 1.06 ++ +++ *+ + ++ # peak 1919 # SUP 2.90 Upper HA ASN 15 - HG2 GLN 16 3.83 8 0.27 0.84 ++ +++ *+ + # peak 1927 # SUP 1.49 HA LEU 23 - HB VAL 99 # SUP 1.49 HA ASN 15 - HG3 GLN 16 # SUP 2.97 Upper HB VAL 13 - HN ASN 15 3.42 20 0.49 0.61 ++++++++++++++++*+++ # peak 1998 # SUP 2.39 Upper HB3 LEU 67 - HB3 GLU- 75 3.86 8 0.26 0.71 + + + + + + + * # peak 2116 # SUP 3.37 Upper HA ASN 15 - HB3 GLU- 18 3.90 10 0.30 0.65 ++ + +++ ++ +* # peak 2121 # SUP 1.33 HB3 GLU- 18 - HB THR 39 # SUP 1.84 Upper HB3 GLU- 18 - HA VAL 94 3.68 9 0.28 0.65 ++ + + + + + * + # peak 2124 # SUP 2.96 HB3 GLU- 18 - HA ALA 93 # SUP 1.21 Upper HB3 HIS+ 14 - HA ASN 15 3.50 20 0.82 1.33 +++++++++++*++++++++ # peak 2177 # SUP 1.46 Upper HB2 GLU- 50 - HA1 GLY 58 3.65 11 0.34 0.93 + +* + + + ++ +++ # peak 2315 # SUP 0.72 HG3 GLU- 45 - HB2 GLU- 50 # SUP 3.00 Upper HB ILE 48 - HB3 GLU- 50 3.05 20 0.67 0.92 +++++++++++++++++++* # peak 2340 # SUP 1.09 Upper HA LYS+ 60 - HD3 LYS+ 60 3.38 9 0.33 0.94 + ++ ++ * ++ + # peak 2445 # SUP 3.87 HD3 LYS+ 60 - HB THR 61 # SUP 2.17 Upper HG3 PRO 59 - HD3 LYS+ 60 3.30 12 0.32 0.98 ++ +++ *+ ++ ++ + # peak 2477 # SUP 3.33 Upper HB THR 38 - QG2 VAL 87 3.64 12 0.30 0.66 +++ ++ + *++++ + # peak 2479 # SUP 0.61 HB THR 38 - QG2 VAL 40 # SUP 1.56 Upper QG2 ILE 48 - HD3 LYS+ 60 3.76 17 0.48 1.27 ++++++++ +++++++* + # peak 2481 # SUP 1.48 Upper HB3 LYS+ 66 - QD2 LEU 67 3.58 11 0.31 0.68 ++ ++++ + + ++* # peak 2522 # SUP 3.01 QD2 LEU 67 - HG3 ARG+ 84 # SUP 0.74 QD2 LEU 67 - HB ILE 68 # SUP 3.21 Upper QD2 LEU 67 - QD1 LEU 74 3.87 6 0.17 0.55 + + + * + + # peak 2531 # SUP 3.20 Upper HN LEU 74 - HG LEU 74 3.78 6 0.20 0.84 + * + + ++ # peak 2532 # SUP 6.11 Upper HA PRO 52 - HG3 ARG+ 53 3.87 20 0.82 1.61 +++++++++++++++++++* # peak 2534 # SUP 3.61 Upper QD1 LEU 67 - HN ILE 68 3.89 10 0.31 0.70 ++ ++* + + +++ # peak 2651 # SUP 4.66 Upper HA LEU 67 - QD1 LEU 67 3.25 18 0.51 0.85 ++ +++*++++++++++++ # peak 2655 # SUP 6.24 Upper HN LEU 43 - HG LEU 43 3.81 10 0.29 0.69 ++ ++ +++ +* + # peak 2669 # SUP 5.44 Upper QG2 VAL 40 - HG LEU 43 3.39 7 0.27 1.07 + +++ + *+ # peak 2682 # SUP 3.60 HG LEU 43 - QG1 VAL 47 # SUP 0.86 Upper QD1 LEU 17 - HA ILE 29 3.42 14 0.47 1.04 +++++ ++++++ + +* # peak 2717 # SUP 0.70 QG2 VAL 40 - HA ARG+ 84 # SUP 0.86 QG2 VAL 40 - HA SER 85 # SUP 1.10 QD1 LEU 17 - HA VAL 94 # SUP 0.48 QG2 VAL 40 - HA VAL 94 # SUP 0.20 QD1 LEU 17 - HA ALA 93 # SUP 0.02 Upper HG3 PRO 59 - HG3 LYS+ 60 2.52 8 0.29 0.58 +++ * + + + + # peak 2776 # SUP 3.91 Upper QD2 LEU 23 - HN ILE 29 3.71 9 0.29 0.70 + + + +*+++ + # peak 2865 # SUP 1.27 Upper HB3 ARG+ 22 - QG2 VAL 99 3.71 11 0.35 0.92 ++ +++ + + * +++ # peak 2996 # SUP 5.64 QG2 VAL 99 - HB ILE 100 # SUP 2.73 HB3 MET 97 - QG2 VAL 99 # SUP 0.19 Upper QD1 ILE 19 - HB THR 95 4.17 13 0.37 1.01 +++++ + + ++ *+ ++ # peak 3308 # SUP 2.61 Upper HB2 HIS+ 98 - QD1 ILE 100 4.06 10 0.26 0.58 + ++ ++ ++ + +* # peak 3310 # SUP 1.28 HE3 LYS+ 60 - QD1 ILE 100 # SUP 0.02 Upper HG3 LYS+ 20 - HB2 ASP- 28 4.38 10 0.24 0.58 +++++ + + + * + # peak 3328 # SUP 2.00 Upper HE3 LYS+ 20 - QD1 LEU 23 4.43 11 0.43 1.26 + ++ ++ + ++ ++* # peak 3375 # SUP 2.27 QD1 LEU 23 - HA1 GLY 58 # SUP 0.02 Upper QD2 LEU 23 - HB VAL 99 4.33 6 0.27 1.07 + + *++ + # peak 3392 # SUP 1.19 QD2 LEU 23 - HA1 GLY 58 # SUP 0.74 Upper HE3 LYS+ 20 - QD2 LEU 23 4.37 12 0.47 1.25 + +++ +++ + +*++ # peak 3393 # SUP 0.75 QD2 LEU 23 - HA1 GLY 58 # SUP 0.74 Upper QD2 LEU 23 - HZ2 TRP 51 4.13 12 0.35 0.85 + +* +++ + + + ++ + # peak 3399 # SUP 3.51 Upper QD2 LEU 17 - HA ILE 29 4.00 13 0.40 0.84 + + +++ * + ++ ++++ # peak 3424 # SUP 0.48 QD2 LEU 17 - HA VAL 94 # SUP 0.48 Upper QD2 LEU 67 - QD TYR 83 4.24 8 0.28 0.93 + + +++ * + + # peak 3484 # SUP 1.49 Upper HN ILE 68 - HG13 ILE 68 3.99 12 0.32 0.60 + + + + *+ +++ +++ # peak 3489 # SUP 6.56 Upper HZ2 TRP 51 - HG3 ARG+ 53 4.10 18 0.94 1.81 +*+++++ +++++++++++ # peak 3494 # SUP 1.22 Upper HB2 HIS+ 98 - QG2 ILE 101 4.54 20 0.74 1.04 ++++++++*+++++++++++ # peak 3539 # SUP 2.19 QG1 VAL 40 - HB2 HIS+ 98 # SUP 0.47 Upper HB3 HIS+ 98 - QG2 ILE 101 4.92 20 0.60 1.24 +++++*++++++++++++++ # peak 3543 # SUP 1.59 QG1 VAL 40 - HB3 HIS+ 98 # SUP 0.43 Upper HA SER 49 - HB2 GLU- 50 4.40 20 0.74 0.94 +++++++++++++*++++++ # peak 3561 # SUP 2.63 HB3 SER 49 - HB2 GLU- 50 # SUP 2.46 HB2 GLU- 50 - HA PRO 59 # SUP 0.39 Upper HB2 GLU- 75 - HB3 PRO 86 2.40 10 0.30 0.61 + + ++ ++ +* + + # peak 3607 # SUP 0.88 HB2 GLU- 75 - HB2 PRO 86 # SUP 1.63 Upper HG3 GLN 16 - HN ALA 33 4.16 6 0.26 0.57 * + + + + + # peak 3615 # SUP 0.74 HN ALA 11 - HG3 GLN 16 # SUP 0.22 Upper HB3 LYS+ 20 - HA MET 97 4.21 20 0.83 1.53 +++++++++++++++++++* # peak 3635 # SUP 0.02 HB3 LYS+ 20 - HA HIS+ 98 # SUP 0.02 HB3 LYS+ 20 - HA ALA 33 # SUP 0.02 Upper HB3 LYS+ 20 - HB ILE 29 4.07 20 0.88 1.37 ++++++*+++++++++++++ # peak 3637 # SUP 2.06 Upper HA2 GLY 30 - HB3 PRO 31 4.33 20 0.53 0.77 +++++*++++++++++++++ # peak 3656 # SUP 1.92 HA VAL 99 - HB ILE 101 # SUP 0.54 Upper QE PHE 21 - HB2 LEU 43 4.79 17 0.67 1.08 +++ +++++*++++++ ++ # peak 3696 # SUP 4.62 Upper HZ PHE 21 - HB2 LEU 43 4.57 11 0.34 0.67 + + + +*++ ++++ # peak 3697 # SUP 2.96 QD PHE 21 - HB2 LEU 43 # SUP 3.31 Upper HA LYS+ 78 - HB3 ASP- 82 4.22 17 0.38 0.52 + ++*+++++++++++++ # peak 3722 # SUP 1.50 Upper HB3 SER 49 - QD1 ILE 100 4.24 6 0.28 0.74 + + ++ + * # peak 3783 # SUP 4.17 Upper QD1 ILE 100 - HN ILE 101 4.26 16 0.44 0.88 ++ ++++++ ++ +++* ++ # peak 3786 # SUP 3.73 Upper HB ILE 68 - QD1 ILE 68 2.85 12 0.21 0.37 +* + + + ++++ ++ + # peak 3797 # SUP 4.70 Upper QG1 VAL 13 - HG3 GLN 16 4.40 7 0.28 0.87 +*+ ++ + + # peak 3798 # SUP 1.01 QG1 VAL 13 - HG2 GLN 16 # SUP 1.14 QD1 ILE 29 - HB2 GLU- 50 # SUP 1.27 QD1 ILE 29 - HB VAL 99 # SUP 0.02 QD1 ILE 29 - HB3 PRO 52 # SUP 1.27 Upper HB3 ASP- 28 - QD1 ILE 29 4.30 11 0.38 1.13 + +++ ++++*+ + # peak 3799 # SUP 3.28 Upper QD1 ILE 29 - HN TRP 51 4.38 15 0.57 0.98 +++ +* ++ + + ++++++ # peak 3801 # SUP 2.45 QD1 ILE 29 - HH2 TRP 51 # SUP 2.13 Upper QG2 ILE 19 - HB THR 95 4.49 7 0.28 0.81 * +++ + ++ # peak 3809 # SUP 3.53 QG2 ILE 19 - HA THR 38 # SUP 0.42 Upper HA GLU- 18 - QG2 THR 96 3.36 7 0.23 0.59 + ++*+ + + # peak 3824 # SUP 0.89 Upper HB2 PHE 34 - QD1 LEU 43 4.67 11 0.46 1.20 + +++ ++ + *+ ++ # peak 3831 # SUP 1.58 HE2 LYS+ 20 - QD1 LEU 43 # SUP 0.96 Upper HB3 SER 49 - HA ILE 100 3.83 17 0.52 0.93 +++++ +++ *++ ++++++ # peak 3882 # SUP 2.82 HB3 SER 49 - HA GLN 102 # SUP 1.80 Upper HE3 LYS+ 20 - QD PHE 21 4.00 9 0.30 0.84 + + ++++ * + + # peak 300 # SUP 3.90 Upper QD PHE 21 - HB3 ARG+ 22 4.13 15 0.45 0.83 ++ ++ + +++++*++++ # peak 302 # SUP 1.84 HG13 ILE 19 - QD PHE 21 # SUP 0.88 QD PHE 21 - HB ILE 100 # SUP 0.55 QD PHE 21 - HB3 MET 97 # SUP 0.02 Upper HZ2 TRP 51 - HB3 LYS+ 55 4.71 11 0.39 1.63 +++ + ++++ + +* # peak 527 # SUP 0.75 Upper HA TRP 51 - HE3 TRP 51 4.47 13 0.36 0.51 + * ++ + ++++ ++++ # peak 532 # SUP 4.26 Upper QD TYR 83 - HG3 ARG+ 84 4.29 8 0.25 0.67 + + ++ * ++ + # peak 551 # SUP 3.54 HB3 LYS+ 81 - QD TYR 83 # SUP 1.00 Upper HA SER 69 - HN LEU 74 4.64 17 0.48 1.03 ++++++ ++*++ ++++++ # peak 37 # SUP 2.65 Upper HB3 SER 49 - HN GLN 102 4.44 12 0.34 0.58 ++ + ++++ * + ++ + # peak 45 # SUP 1.90 HA SER 49 - HN GLN 102 # SUP 2.02 Upper HN ILE 101 - HG12 ILE 101 4.13 7 0.22 0.41 + + ++ * + + # peak 53 # SUP 5.87 Upper HG12 ILE 19 - HN LYS+ 20 3.89 11 0.29 0.49 + +++ + +*++++ # peak 126 # SUP 4.30 QD1 ILE 19 - HN LYS+ 20 # SUP 5.11 Upper HG2 LYS+ 32 - HN ALA 33 4.51 13 0.34 0.64 +++ ++ ++ * +++ + + # peak 146 # SUP 3.18 Upper HN TRP 51 - HE3 TRP 51 4.55 10 0.39 1.09 + +* ++ + + + + + # peak 175 # SUP 3.98 Upper QG2 THR 96 - HN HIS+ 98 5.28 19 0.48 0.66 +++++++++*+++++++++ # peak 184 # SUP 0.76 HN HIS+ 98 - QG2 ILE 101 # SUP 1.73 HG12 ILE 19 - HN HIS+ 98 # SUP 0.64 QD1 ILE 19 - HN HIS+ 98 # SUP 0.25 Upper HN THR 96 - HB3 MET 97 4.83 20 0.67 0.88 *+++++++++++++++++++ # peak 191 # SUP 2.91 Upper HB3 LYS+ 20 - HN THR 96 4.10 20 0.88 1.36 +++++++++++++++++++* # peak 212 # SUP 3.42 HB3 LEU 17 - HN THR 96 # SUP 0.42 Upper HN GLU- 56 - HA1 GLY 58 4.18 20 0.66 1.13 ++++++++++++*+++++++ # peak 228 # SUP 1.12 Upper HN LEU 67 - HB2 LEU 74 4.24 12 0.44 1.14 + ++ * ++ +++ +++ # peak 275 # SUP 1.67 Upper HN LYS+ 78 - HG3 LYS+ 78 4.05 11 0.30 0.76 + *++ +++ + +++ # peak 301 # SUP 3.34 Upper HN LYS+ 55 - HA1 GLY 58 4.40 18 0.58 1.01 +++++*+++ +++++++++ # peak 418 # SUP 0.75 Upper HN LYS+ 32 - HA ALA 33 3.69 20 0.79 0.91 +++++++++*++++++++++ # peak 526 # SUP 1.51 Upper HN HIS+ 14 - HA ASN 15 4.22 17 0.52 0.88 ++++++++++++ + ++*+ # peak 642 # SUP 2.09 Upper HB3 LEU 43 - HN LYS+ 44 4.09 14 0.31 0.47 ++++++ ++ ++* ++ + # peak 778 # SUP 5.18 Upper HB3 PRO 52 - HN GLU- 54 3.87 7 0.26 0.94 + ++* + + + # peak 854 # SUP 2.24 HN GLU- 54 - HG3 GLU- 56 # SUP 0.58 HN GLU- 54 - HG2 GLU- 56 # SUP 0.90 HN GLU- 54 - HA1 GLY 58 # SUP 0.75 Upper HN THR 38 - QG2 VAL 87 4.34 9 0.30 0.89 *+ ++ + ++ + + # peak 864 # SUP 0.60 HN THR 38 - QG2 VAL 40 # SUP 1.63 Upper HN GLY 30 - HN LYS+ 32 5.20 12 0.43 0.97 + ++++ * + ++ +++ # peak 919 # SUP 1.16 Upper HN SER 41 - HA ALA 42 4.21 18 0.70 1.06 +++++*++++ ++++ ++++ # peak 934 # SUP 2.31 HN SER 41 - HA ASN 76 # SUP 1.12 Upper HN SER 77 - HB2 LYS+ 78 4.70 8 0.22 0.62 + * + ++ + ++ # peak 1002 # SUP 2.88 Upper HE1 TRP 51 - HN GLY 58 4.57 16 0.56 1.19 + +++++ + ++++*+ +++ # peak 1066 # SUP 1.06 Upper HN VAL 99 - HG12 ILE 100 5.50 13 0.37 0.68 ++++ + + +++++ * + # peak 1192 # SUP 3.15 Upper HG13 ILE 19 - HN THR 96 5.50 11 0.32 0.68 + +++ + +*+ ++ + # peak 1213 # SUP 3.91 Angle PSI LEU 17 116.00 146.00 12 4.99 10.84 ++ *++ + + +++++ Angle PHI LYS+ 20 204.00 242.00 6 2.87 10.14 + + ++*+ Angle PSI LYS+ 20 128.00 162.00 13 9.19 22.55 + ++++ +++ +* + ++ Angle PHI ARG+ 22 225.00 267.00 20 14.50 24.36 ++++*+++++++++++++++ Angle PSI ASP- 28 127.00 157.00 7 3.45 8.25 + +* + + + + Angle PHI ILE 29 214.00 268.00 15 8.06 14.84 +++ ++* ++++ ++ +++ Angle PSI PRO 31 128.00 150.00 20 19.02 25.76 ++*+++++++++++++++++ Angle PHI LYS+ 32 205.00 253.00 10 5.46 18.78 ++*+ + + + ++ + Angle PSI ALA 33 120.00 148.00 6 3.14 12.00 + + *+ + + Angle PSI PHE 34 116.00 164.00 7 3.68 9.67 + * + +++ + Angle PHI VAL 40 282.00 302.00 14 6.34 12.20 +*++++ +++++ +++ Angle PHI ALA 42 282.00 302.00 10 5.17 12.92 ++ ++ * ++ + ++ Angle PSI LEU 43 314.00 338.00 9 3.55 9.28 ++ ++ + + * + + Angle PHI LYS+ 44 263.00 301.00 20 10.85 15.97 ++++++*+++++++++++++ Angle PSI ILE 48 308.00 328.00 7 3.96 9.46 ++ *+ ++ + Angle PHI ARG+ 53 285.00 305.00 18 9.41 20.49 +++++++ +++*+++ ++++ Angle PSI ARG+ 53 314.00 334.00 17 9.06 27.39 +*+ ++++++ ++++++++ Angle PHI GLU- 54 256.00 286.00 18 12.44 33.29 +++ +++*+++ ++++++++ Angle PSI GLU- 54 331.00 13.00 17 9.17 19.95 + +++++ ++++++*++++ Angle PHI THR 61 232.00 276.00 8 4.00 13.59 ++ ++ + + * + Angle PSI LEU 67 135.00 155.00 15 8.45 17.47 *+ + ++++++++ ++++ Angle PHI ILE 68 227.00 253.00 8 4.69 12.49 + + * + ++++ Angle PSI SER 69 110.00 134.00 14 7.56 15.39 ++ +++ * ++++++ + + Angle PHI LYS+ 72 235.00 261.00 7 4.24 11.47 + ++ + ++* Angle PHI VAL 80 284.00 304.00 6 3.17 13.60 * ++ + + + Angle PSI ARG+ 84 118.00 162.00 12 5.69 16.44 + + + + *+ + +++++ Angle PSI VAL 94 119.00 147.00 14 7.57 15.78 +++++++++* ++++ Angle PSI THR 96 116.00 146.00 14 7.22 14.17 ++++++++ +++ * + + Angle PHI MET 97 248.00 292.00 14 6.65 11.74 + *+ +++ ++++ +++ + Angle PHI HIS+ 98 248.00 288.00 13 6.14 12.50 +* + ++++ + ++ +++ Angle PSI HIS+ 98 121.00 149.00 20 15.18 23.80 ++++++++*+++++++++++ Angle PSI VAL 99 121.00 143.00 7 4.13 8.49 +++ + + * + Angle PHI ILE 100 227.00 273.00 10 5.36 11.01 ++* ++ + + + + + Angle PSI ILE 100 113.00 143.00 20 22.11 28.53 +++*++++++++++++++++ Angle PSI ILE 101 107.00 131.00 6 4.16 8.28 ++ ++ + * 136 violated distance constraints. 35 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 3.46 +/- 0.65 A (2.53..5.24 A) Average heavy atom RMSD to mean : 3.88 +/- 0.63 A (3.05..5.45 A)