Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 66.02 69 59.0 1.88 33 36.3 0.61 43 714.1 31.56 2 67.85 78 60.7 1.35 43 40.1 0.56 49 738.0 34.57 3 68.38 77 59.7 1.93 33 38.6 0.63 41 683.7 38.16 4 69.20 67 54.8 1.23 64 45.9 0.50 47 798.8 46.21 5 71.69 74 57.3 1.80 47 38.8 0.59 48 818.3 52.16 6 71.91 68 56.9 1.36 37 36.8 0.49 42 780.5 49.06 7 72.00 84 60.5 1.43 41 40.1 0.55 38 763.8 43.95 8 73.24 71 52.6 1.57 52 42.1 0.64 53 890.2 52.41 9 75.81 79 61.8 2.20 55 44.4 0.50 53 772.9 53.39 10 75.93 87 63.9 1.99 57 46.3 0.58 49 750.9 36.45 11 77.35 91 68.2 1.89 49 43.9 0.50 49 732.5 37.86 12 79.80 76 59.3 1.83 63 50.2 0.79 41 735.4 47.93 13 80.25 84 62.8 1.72 55 43.2 0.47 54 908.0 53.19 14 80.32 80 62.6 2.19 68 51.1 0.69 45 684.0 32.27 15 81.54 72 60.2 1.51 71 53.9 0.92 49 849.9 44.18 16 82.62 76 58.9 1.33 49 45.1 0.60 56 954.7 54.91 17 83.75 76 63.1 1.48 55 47.7 0.68 43 786.6 35.70 18 84.23 77 61.4 1.86 57 45.6 0.53 47 845.3 59.67 19 84.38 88 66.6 2.66 69 51.6 0.53 46 713.8 49.30 20 84.80 81 64.1 1.75 56 48.5 0.53 48 795.6 59.07 Ave 76.55 78 60.7 1.75 53 44.5 0.59 47 785.8 45.60 +/- 6.03 7 3.6 0.35 11 4.9 0.11 5 72.1 8.67 Min 66.02 67 52.6 1.23 33 36.3 0.47 38 683.7 31.56 Max 84.80 91 68.2 2.66 71 53.9 0.92 56 954.7 59.67 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 HA ALA 91 - QG2 VAL 94 4.08 9 0.36 1.18 + + + + ++++ * # peak 110 # SUP 1.88 QG2 VAL 94 - HA LYS+ 108 # SUP 0.62 QG2 VAL 94 - HA2 GLY 114 # SUP 0.02 Upper HA LEU 43 - QD1 LEU 74 4.40 12 0.46 1.45 ++ +*++ ++ ++ ++ # peak 119 # SUP 1.71 Upper HG3 GLU- 18 - HA PRO 104 4.04 6 0.19 0.62 + + +* + + # peak 143 # SUP 0.70 HA PRO 112 - HB2 LYS+ 113 # SUP 1.00 Upper QD PHE 21 - QD1 LEU 43 4.30 7 0.19 0.58 *++ ++ + + # peak 169 # SUP 2.40 HZ PHE 21 - QD1 LEU 43 # SUP 1.37 Upper QG1 VAL 94 - HA LYS+ 113 4.46 14 0.55 1.28 ++ + + ++ +++++++* # peak 294 # SUP 1.20 Upper HB2 LEU 17 - QB ALA 33 3.69 7 0.31 0.84 + ++ ++ + * # peak 575 # SUP 1.83 Upper HD3 LYS+ 20 - QG2 ILE 100 3.82 10 0.32 1.04 + ++ ++ *+ +++ # peak 786 # SUP 1.79 HB2 LYS+ 20 - QG2 ILE 100 # SUP 2.46 Upper QG2 ILE 29 - HB3 GLU- 50 4.31 16 0.50 1.01 +++++ + ++*+++ ++++ # peak 905 # SUP 0.80 HG12 ILE 29 - HB3 GLU- 50 # SUP 0.75 Upper HA PRO 52 - HA ARG+ 53 4.12 19 0.41 0.58 + *+++++++++++++++++ # peak 932 # SUP 1.00 Upper QD1 ILE 48 - HN THR 61 4.44 6 0.17 0.75 + + + +*+ # peak 1129 # SUP 2.86 QD1 ILE 48 - HN GLU- 64 # SUP 0.75 Upper QD1 ILE 48 - HB2 SER 85 3.80 11 0.47 1.19 ++ ++ ++++ +*+ # peak 1145 # SUP 2.43 QD1 ILE 48 - HD2 PRO 86 # SUP 0.47 QD1 ILE 48 - HB3 SER 77 # SUP 0.19 QD1 ILE 48 - HD3 PRO 86 # SUP 0.21 Upper QD1 ILE 101 - HA GLN 102 4.00 8 0.33 1.38 + + + + + + +* # peak 1262 # SUP 3.03 HA HIS+ 98 - QD1 ILE 101 # SUP 0.65 Upper QD1 ILE 101 - HA LYS+ 110 4.33 8 0.29 1.16 + ++ + + +* + # peak 1268 # SUP 1.05 HA GLU- 18 - QD1 ILE 101 # SUP 1.83 Upper HE2 LYS+ 20 - QG2 ILE 101 4.56 6 0.18 0.75 +* + + ++ # peak 1670 # SUP 1.17 QD1 ILE 19 - HE2 LYS+ 20 # SUP 2.32 HG12 ILE 19 - HE2 LYS+ 20 # SUP 3.15 Upper HG3 GLU- 56 - QG2 VAL 62 4.24 14 0.46 1.64 + ++ + +++++*+ +++ # peak 1824 # SUP 0.67 HG3 GLU- 56 - HG3 LYS+ 63 # SUP 0.22 QG2 ILE 29 - HG3 GLU- 56 # SUP 0.02 Upper HB2 LYS+ 20 - HG13 ILE 100 3.91 6 0.21 0.75 ++ + + + * # peak 1846 # SUP 3.52 HB3 LYS+ 20 - HG13 ILE 100 # SUP 2.47 Upper QD1 ILE 19 - HB3 LYS+ 20 4.15 8 0.27 0.88 +* ++ + +++ # peak 1849 # SUP 2.82 QD1 ILE 19 - HB2 LYS+ 20 # SUP 3.59 HG12 ILE 19 - HB3 LYS+ 20 # SUP 3.29 HG12 ILE 19 - HB2 LYS+ 20 # SUP 3.22 HB3 LYS+ 20 - QG2 ILE 101 # SUP 1.32 HB2 LYS+ 20 - QG2 ILE 101 # SUP 1.33 Upper HB3 MET 97 - HA VAL 99 4.66 16 0.58 1.06 ++* ++ +++++ +++ +++ # peak 1912 # SUP 1.82 HB3 MET 97 - HA ILE 100 # SUP 0.63 Upper HB3 LYS+ 72 - QG1 VAL 94 3.68 9 0.30 0.70 +++ * + ++ ++ # peak 1934 # SUP 4.04 HB3 LYS+ 72 - QB ALA 93 # SUP 1.30 Upper HB3 LYS+ 72 - QG2 VAL 94 3.66 6 0.16 0.51 + + +*+ + # peak 1935 # SUP 5.46 Upper QB ALA 91 - HB2 PRO 116 4.17 15 0.57 1.99 +++++++*+ + +++++ # peak 2058 # SUP 1.11 HG3 ARG+ 22 - HB2 PRO 116 # SUP 0.56 Upper HB2 PRO 86 - HB2 PRO 116 2.79 6 0.16 0.49 * ++ + ++ # peak 2089 # SUP 4.77 HB3 PRO 86 - HB2 PRO 116 # SUP 4.85 Upper HB2 PRO 86 - QG2 VAL 87 3.71 9 0.30 0.76 +++ + + *+ + + # peak 2101 # SUP 5.19 Upper HB3 GLU- 18 - HN ALA 33 4.62 6 0.19 0.69 + ++ ++ * # peak 2138 # SUP 0.75 Upper HA ILE 101 - HB3 GLN 102 3.74 16 0.40 0.60 + +++ +++* ++++++++ # peak 2157 # SUP 1.63 HB3 GLN 102 - HA ALA 103 # SUP 1.72 HA ILE 100 - HB3 GLN 102 # SUP 0.56 Upper HB2 TRP 51 - HD2 PRO 52 3.81 18 0.50 0.74 +++ ++++++ *++++++++ # peak 2274 # SUP 2.74 Upper HB2 GLU- 50 - HG3 PRO 86 3.58 9 0.37 1.35 + + +++*+ ++ # peak 2325 # SUP 1.11 HB2 GLU- 45 - HB2 GLU- 50 # SUP 1.71 HB3 GLU- 45 - HB2 GLU- 50 # SUP 2.10 Upper HG13 ILE 19 - HA ILE 68 4.70 6 0.20 0.67 +++* + + # peak 2485 # SUP 2.39 Upper HG12 ILE 19 - HB3 MET 97 3.79 10 0.48 2.66 ++++ +++ ++ * # peak 2495 # SUP 1.70 Upper HB THR 96 - HA MET 97 4.73 6 0.23 1.02 +++ + * + # peak 2508 # SUP 0.68 Upper QD2 LEU 67 - HB ILE 68 3.59 11 0.41 1.24 ++ + + +++ + ++ * # peak 2526 # SUP 4.24 Upper QD2 LEU 67 - QD1 LEU 74 4.64 6 0.18 0.94 ++ + + *+ # peak 2531 # SUP 3.60 Upper HG2 PRO 86 - QG2 VAL 87 4.31 6 0.16 0.76 + ++ * ++ # peak 2579 # SUP 5.19 HG3 PRO 86 - QG2 VAL 87 # SUP 4.79 Upper HA LEU 43 - QD2 LEU 74 4.25 13 0.60 1.41 + ++ ++*+ ++ ++ ++ # peak 2672 # SUP 2.39 Upper HB2 LEU 67 - QD2 LEU 74 3.28 14 0.54 1.02 + ++*+++ +++ ++++ # peak 2676 # SUP 2.87 QD2 LEU 74 - HG3 ARG+ 84 # SUP 1.15 Upper QD2 LEU 23 - HN ILE 29 4.45 6 0.23 1.03 +* + + ++ # peak 2865 # SUP 2.84 Upper HA2 GLY 30 - QG1 VAL 99 4.53 17 0.67 1.89 +++++ +++ *+++++++ + # peak 2973 # SUP 0.73 HA PRO 31 - QG1 VAL 99 # SUP 0.02 Upper QG2 ILE 101 - HB3 LYS+ 120 3.62 6 0.18 1.02 ++++ * + # peak 3304 # SUP 0.52 QG2 ILE 101 - HB2 LYS+ 110 # SUP 1.27 QG2 ILE 101 - HD3 LYS+ 110 # SUP 1.19 QG2 ILE 101 - HB3 LYS+ 110 # SUP 0.57 Upper HB2 HIS+ 98 - QD1 ILE 100 4.87 10 0.33 1.12 ++ ++ ++++* + # peak 3310 # SUP 1.38 HG3 MET 97 - QD1 ILE 100 # SUP 0.23 Upper HB2 LEU 67 - HB ILE 68 4.86 7 0.26 1.04 ++* + + ++ # peak 3333 # SUP 5.85 HB3 LYS+ 32 - HB ILE 68 # SUP 0.51 HD3 LYS+ 32 - HB ILE 68 # SUP 0.13 Upper QD1 LEU 23 - HB2 HIS+ 98 5.50 8 0.30 0.83 ++ + + + + + * # peak 3379 # SUP 3.38 QD1 LEU 23 - HG3 MET 97 # SUP 0.66 Upper QD2 LEU 23 - HB VAL 99 5.19 10 0.39 1.35 + ++*++ ++ + + # peak 3392 # SUP 1.23 Upper QD2 LEU 23 - HB2 HIS+ 98 4.83 7 0.26 1.24 *+++ ++ + # peak 3394 # SUP 1.92 QD2 LEU 23 - HG3 MET 97 # SUP 0.22 Upper QD2 LEU 23 - HZ2 TRP 51 4.95 13 0.51 1.27 +*+ ++ +++ ++++ + # peak 3399 # SUP 1.50 Upper HG2 PRO 31 - HA ILE 68 5.07 10 0.35 1.26 ++ +++ + + ++ * # peak 3432 # SUP 1.04 Upper HG3 PRO 31 - HA ILE 68 5.42 9 0.28 0.95 ++ ++ + +++ * # peak 3433 # SUP 0.75 Upper QG2 VAL 99 - HG12 ILE 100 4.10 10 0.37 1.13 ++ + + ++ + +* + # peak 3472 # SUP 1.52 Upper HG13 ILE 68 - HA VAL 73 4.98 9 0.39 1.05 + + + ++ + * ++ # peak 3487 # SUP 1.67 QD1 LEU 67 - HA VAL 73 # SUP 2.21 HG12 ILE 68 - HA VAL 73 # SUP 1.03 Upper HG13 ILE 19 - HN ILE 68 4.78 10 0.38 1.15 +* ++++ + ++ + # peak 3489 # SUP 0.02 HG13 ILE 19 - HN ASP- 36 # SUP 0.02 Upper HB2 GLU- 45 - HD3 PRO 86 4.59 12 0.62 1.59 +++ ++ ++ * + + + + # peak 3560 # SUP 1.29 HB3 GLU- 45 - HD3 PRO 86 # SUP 1.24 HB2 GLU- 45 - HB2 SER 85 # SUP 1.56 HB3 GLU- 45 - HB2 SER 85 # SUP 1.76 Upper HB3 LYS+ 20 - HG3 PRO 31 4.88 14 0.57 1.52 +++ +++++++* + + + # peak 3637 # SUP 1.84 HB2 LYS+ 20 - HG3 PRO 31 # SUP 2.24 HB2 LYS+ 20 - HB ILE 29 # SUP 2.31 HB3 LYS+ 20 - HB ILE 29 # SUP 2.16 Upper HG3 GLU- 45 - HB2 SER 85 4.76 11 0.51 1.45 +++ ++ ++ ++ * + # peak 3645 # SUP 1.05 HG2 GLU- 45 - HB2 SER 85 # SUP 1.52 HG3 GLU- 45 - HD3 PRO 86 # SUP 0.80 HG3 GLU- 45 - HD2 PRO 86 # SUP 0.47 HG2 GLU- 45 - HD3 PRO 86 # SUP 1.11 HG2 GLU- 45 - HD2 PRO 86 # SUP 0.12 Upper HB ILE 48 - HB2 SER 85 5.03 12 0.48 1.17 +++++++ + +* + + # peak 3673 # SUP 2.43 HB ILE 48 - HB3 SER 77 # SUP 0.53 HB ILE 48 - HD2 PRO 86 # SUP 0.46 Upper QD1 ILE 68 - HB3 MET 97 3.42 6 0.23 0.90 ++ * ++ + # peak 3797 # SUP 2.33 HB2 LEU 67 - QD1 ILE 68 # SUP 4.21 HD3 LYS+ 32 - QD1 ILE 68 # SUP 0.38 Upper QB ALA 37 - HB THR 38 5.00 9 0.33 0.68 ++ + + *++++ # peak 3820 # SUP 2.68 Upper HB3 LYS+ 72 - QG1 VAL 94 3.58 6 0.21 0.85 + + + ++ * # peak 3848 # SUP 4.04 QG1 VAL 94 - HG3 PRO 112 # SUP 1.78 HD3 LYS+ 72 - QG1 VAL 94 # SUP 2.00 Upper QG1 VAL 94 - HB2 PRO 112 3.54 7 0.21 0.55 +* + ++ ++ # peak 3849 # SUP 2.53 QG1 VAL 94 - HB3 PRO 112 # SUP 2.79 HG2 PRO 86 - QG1 VAL 94 # SUP 0.36 QG1 VAL 94 - HB2 LYS+ 108 # SUP 0.62 QG1 VAL 94 - HB3 MET 118 # SUP 0.02 Upper QB ALA 91 - QG2 VAL 94 3.73 6 0.18 1.31 +++++ * # peak 3853 # SUP 2.53 Upper QD1 LEU 23 - HH2 TRP 51 4.33 8 0.29 1.01 ++ + ++ *+ + # peak 352 # SUP 3.92 Upper HZ2 TRP 51 - HB3 LYS+ 55 5.01 8 0.24 0.64 + *+ + ++ + + # peak 527 # SUP 1.75 Upper HE3 TRP 51 - HD2 PRO 52 4.62 14 0.48 1.06 +*+ ++ ++ + ++ ++++ # peak 531 # SUP 0.02 HA SER 27 - HE3 TRP 51 # SUP 0.02 Upper HA TYR 83 - QE TYR 83 4.87 7 0.25 0.86 * + + + + + + # peak 547 # SUP 2.19 Upper HB3 LYS+ 81 - QD TYR 83 4.56 8 0.31 0.60 *+ + +++ + + # peak 551 # SUP 0.99 QD TYR 83 - HG3 ARG+ 84 # SUP 2.79 Upper QE PHE 21 - HB2 LEU 67 4.77 8 0.20 0.62 +++ *+ +++ # peak 571 # SUP 2.14 QE PHE 21 - HB3 ARG+ 22 # SUP 1.06 QE PHE 21 - HG LEU 23 # SUP 0.10 Upper HA GLU- 18 - HN GLN 102 4.51 13 0.51 1.83 ++ +++++ *++++ + # peak 45 # SUP 1.82 HN GLN 102 - HA LYS+ 110 # SUP 0.43 Upper HB3 GLN 102 - HN ALA 103 3.99 7 0.27 0.60 + +*+ +++ # peak 59 # SUP 4.05 Upper QD1 ILE 19 - HN MET 97 3.96 14 0.50 1.35 +++ ++++ +*++++ + # peak 69 # SUP 0.86 HG12 ILE 19 - HN MET 97 # SUP 1.94 QG2 VAL 94 - HN MET 97 # SUP 0.97 Upper HN MET 97 - HA HIS+ 98 3.99 20 1.19 1.86 +++++++++++++++++*++ # peak 71 # SUP 0.02 HA ALA 33 - HN MET 97 # SUP 0.02 Upper QG2 ILE 19 - HN LYS+ 20 3.91 6 0.22 0.61 ++ + + *+ # peak 125 # SUP 4.67 Upper HN ARG+ 22 - HN ASP- 28 4.81 8 0.42 2.20 + +*+++ + + # peak 138 # SUP 0.65 HN ARG+ 22 - HN VAL 99 # SUP 1.68 Upper HN ILE 19 - QG2 ILE 100 5.05 7 0.24 0.97 ++ + * ++ + # peak 165 # SUP 1.35 HN ILE 19 - HG13 ILE 68 # SUP 0.63 HN LEU 17 - QG2 ILE 100 # SUP 0.33 HN ILE 19 - HB ILE 101 # SUP 0.19 Upper HN TRP 51 - HD2 PRO 52 3.54 18 0.53 1.44 ++++++++++* ++ +++++ # peak 170 # SUP 2.73 Upper HN ILE 19 - HG13 ILE 68 4.56 11 0.36 0.97 +++*+ + ++ +++ # peak 213 # SUP 0.63 HN ILE 19 - QG2 VAL 99 # SUP 0.45 HN LEU 17 - QG2 VAL 105 # SUP 0.02 HG13 ILE 68 - HN THR 96 # SUP 0.16 Upper HN LYS+ 78 - HG3 LYS+ 78 4.12 10 0.32 0.70 * +++ + + +++ + # peak 301 # SUP 4.17 Upper HN PHE 21 - HA2 GLY 30 3.87 6 0.32 1.51 + + ++* + # peak 312 # SUP 2.02 HN PHE 21 - HA PRO 31 # SUP 1.51 Upper HB3 ARG+ 53 - HN LYS+ 55 3.68 10 0.29 0.65 ++ ++++*+ + + # peak 413 # SUP 1.83 Upper HN LYS+ 72 - QG2 VAL 94 3.99 6 0.26 1.16 ++ * + + + # peak 445 # SUP 2.04 QD1 ILE 19 - HN LYS+ 72 # SUP 1.06 HG12 ILE 19 - HN LYS+ 72 # SUP 0.31 Upper HN LEU 90 - HG3 LYS+ 110 3.40 18 0.67 1.18 +++++++++*++++++++ # peak 491 # SUP 1.10 HN LEU 90 - HG2 LYS+ 110 # SUP 0.15 Upper QB ALA 91 - HN VAL 94 4.33 7 0.20 0.59 * ++ ++ ++ # peak 517 # SUP 1.50 Upper HN ILE 19 - HN PHE 34 4.46 10 0.36 1.11 +++ +*+ + + ++ # peak 691 # SUP 2.08 HN LEU 17 - HN PHE 34 # SUP 1.76 Upper HN THR 46 - HB2 GLU- 50 4.33 14 0.61 1.35 +*+ ++ + + ++++ +++ # peak 714 # SUP 0.49 Upper HN THR 46 - HB2 SER 85 4.78 8 0.27 1.19 + ++++ * ++ # peak 716 # SUP 1.17 HN THR 46 - HD3 PRO 86 # SUP 0.91 HN THR 46 - HD2 PRO 86 # SUP 0.61 Upper HN GLU- 50 - HG3 GLU- 50 3.73 9 0.22 0.73 + ++ ++ ++* + # peak 726 # SUP 4.15 Upper HN GLU- 45 - HB THR 46 4.24 11 0.36 1.15 ++++ ++ + +*+ + # peak 734 # SUP 2.72 HA ASN 76 - HN LYS+ 81 # SUP 0.75 HA SER 77 - HN LYS+ 81 # SUP 0.85 Upper QG2 ILE 48 - HN VAL 65 3.68 19 0.82 2.19 +++++++++++++*+ ++++ # peak 742 # SUP 0.75 HN VAL 65 - HG LEU 67 # SUP 0.02 Upper QG2 ILE 29 - HN GLU- 45 3.90 14 0.41 1.16 +++ + +++ ++ ++++* # peak 750 # SUP 1.75 HN GLU- 45 - QG2 VAL 62 # SUP 1.13 HG12 ILE 29 - HN GLU- 45 # SUP 1.85 HN GLU- 45 - HG12 ILE 68 # SUP 0.82 Upper HN GLU- 45 - HB3 LEU 67 4.35 6 0.21 0.99 * + ++ + + # peak 752 # SUP 1.06 HG LEU 43 - HN GLU- 45 # SUP 1.04 Upper HA ALA 42 - HN GLU- 45 4.08 6 0.24 0.74 ++ + *++ # peak 763 # SUP 3.07 HN GLU- 45 - HB3 SER 49 # SUP 1.36 HN GLU- 45 - HA SER 49 # SUP 1.65 Upper HN LYS+ 44 - HB3 LEU 67 4.27 10 0.50 1.93 + * +++++ ++ + # peak 780 # SUP 1.86 Upper HN THR 39 - HG LEU 43 4.02 11 0.27 0.57 + *+ +++ + +++ + # peak 807 # SUP 0.75 HN THR 39 - QG2 VAL 80 # SUP 0.02 Upper HA1 GLY 26 - HN ASP- 28 3.40 9 0.35 1.08 +++ +++ + * + # peak 824 # SUP 2.33 HA2 GLY 26 - HN ASP- 28 # SUP 1.48 Upper HN SER 41 - HA ALA 42 4.29 20 0.72 0.99 +++++*++++++++++++++ # peak 934 # SUP 1.31 Upper HG3 GLU- 56 - HN ASN 57 4.14 6 0.22 0.66 + + * + + + # peak 941 # SUP 3.39 Upper HB3 LYS+ 55 - HN ASN 57 4.34 9 0.30 0.71 + + + +*++ + + # peak 945 # SUP 1.05 Upper HN ILE 48 - HB2 SER 85 4.76 7 0.22 1.00 + + * + + + + # peak 955 # SUP 2.41 HN ILE 48 - HD3 PRO 86 # SUP 0.22 HN ILE 48 - HB3 SER 77 # SUP 0.61 Upper HB2 PRO 59 - HN THR 61 4.04 6 0.25 0.90 + ++ * ++ # peak 1037 # SUP 2.18 HB3 PRO 59 - HN THR 61 # SUP 2.44 HN THR 61 - HB2 LYS+ 66 # SUP 0.48 Upper HN THR 61 - HG3 GLU- 64 4.81 7 0.19 0.80 + + + +*+ + # peak 1042 # SUP 0.71 Upper HN GLY 71 - QG2 VAL 94 3.93 8 0.29 1.10 * + + + ++ + + # peak 1074 # SUP 1.74 QD1 ILE 19 - HN GLY 71 # SUP 0.91 HG12 ILE 19 - HN GLY 71 # SUP 0.47 Upper HN THR 24 - HA PRO 116 3.90 11 0.38 1.05 +++* ++ ++ + + + # peak 1091 # SUP 1.66 HN THR 24 - HA ASP- 115 # SUP 2.50 Upper HN THR 24 - HB3 GLU- 50 4.12 19 0.93 1.57 +++++++*++++ +++++++ # peak 1093 # SUP 0.75 Upper HD3 PRO 31 - HN LYS+ 32 4.77 15 0.36 0.62 +++ +++++ + + ++*+ + # peak 1102 # SUP 2.72 HA1 GLY 30 - HN LYS+ 32 # SUP 2.45 Upper HN LYS+ 20 - HA2 GLY 30 4.40 6 0.24 1.28 + * ++ + + # peak 1163 # SUP 1.35 Angle PHI ILE 19 239.00 273.00 7 3.54 12.69 + ++ + ++ * Angle PSI ILE 19 124.00 144.00 9 4.65 11.17 + + + +*++ + + Angle PHI LYS+ 20 204.00 242.00 9 6.13 22.22 + + +++ + + * + Angle PSI LYS+ 20 128.00 162.00 10 5.99 18.27 ++ + +*+++ + + Angle PHI PHE 21 237.00 261.00 8 5.43 22.15 + + + ++ * ++ Angle PSI PHE 21 106.00 132.00 11 9.53 27.70 ++ *+ ++ ++ +++ Angle PHI ARG+ 22 225.00 267.00 14 8.23 20.21 ++ + + +*+++ +++ ++ Angle PSI ARG+ 22 107.00 141.00 11 7.60 25.66 ++* ++++ +++ + Angle PHI THR 24 276.00 298.00 11 6.04 16.94 + +++ + +*++++ Angle PSI THR 24 313.00 345.00 7 3.73 13.89 + + +* + ++ Angle PHI ASP- 25 248.00 276.00 7 3.76 9.58 +* + ++ ++ Angle PHI ASP- 28 210.00 256.00 9 7.20 19.90 + + +++ ++ * + Angle PSI ASP- 28 127.00 157.00 12 7.25 28.49 + + *+++ +++ + ++ Angle PHI ILE 29 214.00 268.00 10 5.93 24.79 ++ + + + ++* + + Angle PSI ILE 29 109.00 149.00 8 5.71 17.82 +* + + +++ + Angle PSI PRO 31 128.00 150.00 17 23.36 49.30 ++++++ ++++++ +++*+ Angle PHI LYS+ 32 205.00 253.00 18 18.78 46.21 +++*++++++++ + +++++ Angle PSI LYS+ 32 137.00 157.00 16 16.10 53.19 +++++++++ *++++++ Angle PHI ALA 33 246.00 278.00 18 18.63 43.54 ++++++*++ ++++++++ + Angle PHI THR 38 261.00 293.00 6 3.63 7.10 +* ++ + + Angle PSI THR 38 113.00 153.00 9 5.09 19.03 + + + +* + ++ + Angle PSI VAL 40 319.00 339.00 8 4.24 7.54 ++ *+++ + + Angle PHI SER 41 281.00 301.00 6 3.56 11.51 + + * + + + Angle PHI ALA 42 282.00 302.00 9 4.65 10.44 ++ ++ +++ *+ Angle PHI LEU 43 283.00 303.00 6 3.06 7.78 + + * + + + Angle PSI LEU 43 314.00 338.00 11 7.24 19.45 + +++ +++ *+ ++ Angle PSI LYS+ 44 314.00 10.00 14 10.62 26.88 +++ ++ ++ +++*+++ Angle PHI GLU- 45 283.00 303.00 8 6.59 18.53 *+ + + + +++ Angle PSI GLU- 45 311.00 337.00 7 6.58 23.55 + + + ++ * + Angle PHI THR 46 286.00 306.00 13 8.38 20.55 + +++++ +++ +*++ Angle PHI VAL 47 286.00 306.00 10 7.10 33.64 + + + ++ +++* + Angle PSI VAL 47 304.00 324.00 8 4.22 15.05 + + + +*+ ++ Angle PHI ILE 48 291.00 311.00 12 8.22 26.06 ++ + +++++ + *+ + Angle PHI TRP 51 251.00 281.00 10 8.21 29.07 *+ + +++ +++ + Angle PSI TRP 51 110.00 138.00 8 5.97 20.59 ++ +*+ + + + Angle PHI ARG+ 53 285.00 305.00 12 4.72 8.27 ++ +* + +++ ++++ Angle PSI ARG+ 53 314.00 334.00 20 15.37 25.68 ++++++++++*+++++++++ Angle PHI GLU- 54 256.00 286.00 16 9.36 17.90 + ++++++++ ++* ++++ Angle PSI VAL 62 316.00 336.00 8 4.50 16.29 + +*+ + +++ Angle PSI VAL 65 92.00 130.00 8 5.79 26.97 + + + +*++ + Angle PHI LYS+ 66 235.00 281.00 6 4.53 21.26 + +* +++ Angle PHI LEU 67 223.00 259.00 10 6.35 30.35 * +++ ++ + +++ Angle PSI LEU 67 135.00 155.00 19 20.43 40.66 ++ ++++*++++++++++++ Angle PHI ILE 68 227.00 253.00 18 15.53 52.41 ++++ ++*+++++++++ ++ Angle PHI LYS+ 72 235.00 261.00 8 6.02 28.43 ++ * ++ + + + Angle PSI LYS+ 72 116.00 150.00 8 4.47 23.10 ++ + + * + + + Angle PHI VAL 73 244.00 278.00 7 6.92 23.88 + + ++ + + * Angle PSI VAL 73 107.00 137.00 8 4.10 10.54 + ++ + + + *+ Angle PSI VAL 80 313.00 333.00 6 3.36 7.81 + + + + +* Angle PSI SER 85 113.00 153.00 12 8.07 19.72 + + + *++ +++ + ++ Angle PHI LEU 90 254.00 298.00 7 3.87 14.97 + +*+ + ++ Angle PSI GLY 92 349.00 11.00 20 28.24 35.14 +++*++++++++++++++++ Angle PHI ALA 93 251.00 297.00 20 22.13 41.21 ++++*+++++++++++++++ Angle PSI ALA 93 109.00 151.00 20 27.83 38.42 +++++++++++++++++*++ Angle PHI VAL 94 245.00 279.00 19 20.73 31.55 ++++++++++++++++*+ + Angle PSI VAL 94 119.00 147.00 7 4.45 14.96 + + + *++ + Angle PHI THR 95 219.00 273.00 6 3.98 15.56 ++ ++ + * Angle PSI THR 95 113.00 139.00 16 28.89 59.67 + +++++++ + +++++* + Angle PHI THR 96 246.00 294.00 15 21.91 45.85 +++ ++ +++ ++ ++*++ Angle PSI THR 96 116.00 146.00 16 13.88 24.75 ++++++ + +++* +++++ Angle PHI MET 97 248.00 292.00 14 11.29 31.56 *+ ++ + + ++++++ ++ Angle PSI MET 97 120.00 166.00 9 7.87 26.61 +++ +* + +++ Angle PHI HIS+ 98 248.00 288.00 10 6.51 18.23 +++++ ++ + * + Angle PSI HIS+ 98 121.00 149.00 17 22.76 45.05 +++*+++++++ ++++++ Angle PHI VAL 99 242.00 268.00 13 16.86 49.06 + +*+++ + + +++++ Angle PSI VAL 99 121.00 143.00 17 17.38 37.66 ++ ++*++++++++++ + + Angle PHI ILE 100 227.00 273.00 18 13.85 33.12 ++ +++++++++++*+++ + Angle PSI ILE 100 113.00 143.00 14 12.19 30.20 ++ * ++++++ ++++ + Angle PHI ILE 101 252.00 274.00 14 9.20 18.83 *++++ + ++ + ++++ + Angle PSI ILE 101 107.00 131.00 16 13.26 31.28 ++ ++ + +++++++ +++* Angle PHI GLN 102 231.00 287.00 14 7.61 17.90 +++++ + +*+ +++ + + Angle PSI GLN 102 122.00 152.00 6 3.46 15.51 + + ++* + 102 violated distance constraints. 72 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 6.32 +/- 0.74 A (5.23..7.56 A) Average heavy atom RMSD to mean : 6.65 +/- 0.68 A (5.70..8.08 A)