Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 47.35 116 49.0 1.54 38 35.1 0.43 41 534.1 27.19 2 50.46 112 45.1 1.61 47 37.1 0.52 41 554.1 29.47 3 51.08 104 45.6 1.25 54 38.1 0.78 47 604.0 22.38 4 52.94 108 48.0 1.48 46 38.6 0.46 49 585.0 22.49 5 53.47 102 45.5 1.49 52 38.9 0.58 40 594.5 42.47 6 54.42 108 46.4 1.38 30 31.1 0.55 52 724.0 33.76 7 56.55 105 47.7 1.53 48 38.3 0.65 41 553.4 31.14 8 56.83 113 47.8 1.13 67 45.9 0.52 49 657.1 29.64 9 57.23 120 51.6 1.82 53 42.0 0.58 32 495.8 30.81 10 57.56 115 50.8 1.65 51 41.6 0.79 43 564.8 25.61 11 59.94 113 52.3 2.10 54 43.5 0.65 34 462.1 36.12 12 60.04 105 45.3 1.29 42 37.2 0.48 44 714.1 61.24 13 60.50 103 45.4 1.84 52 41.9 0.53 43 682.4 45.56 14 60.77 111 49.4 1.42 53 42.5 0.73 47 623.7 35.18 15 61.66 116 52.1 1.51 45 39.6 0.47 42 676.2 40.86 16 61.75 124 54.5 1.45 61 45.7 0.66 33 516.0 27.66 17 62.99 106 47.6 1.59 38 37.3 0.56 44 677.4 47.07 18 63.33 118 51.5 1.80 45 37.4 0.64 40 663.8 42.25 19 63.34 111 52.4 2.01 38 38.2 0.53 38 610.2 32.26 20 66.70 115 53.3 1.76 59 45.9 0.62 46 663.4 26.65 Ave 57.95 111 49.1 1.58 49 39.8 0.59 42 607.8 34.49 +/- 4.94 6 3.0 0.24 9 3.7 0.10 5 72.4 9.42 Min 47.35 102 45.1 1.13 30 31.1 0.43 32 462.1 22.38 Max 66.70 124 54.5 2.10 67 45.9 0.79 52 724.0 61.24 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 SER 69 - QD1 LEU 74 4.98 9 0.13 0.55 + ++ + +* + + + # peak 4 # SUP 2.00 Upper HN SER 49 - QG2 VAL 62 4.93 12 0.25 0.96 ++ *+ +++++++ + # peak 99 # SUP 1.50 HN GLU- 45 - QG2 VAL 62 # SUP 0.68 Upper HA SER 85 - QG2 VAL 94 4.38 9 0.14 0.62 + +* ++ + + ++ # peak 110 # SUP 1.76 HA GLU- 18 - QG2 VAL 94 # SUP 1.99 Upper HN SER 85 - QG2 VAL 94 4.82 20 0.75 1.59 ++++++++++++++++*+++ # peak 160 # SUP 0.92 HN LYS+ 20 - QG2 VAL 94 # SUP 0.14 Upper QE PHE 21 - QD1 LEU 43 5.08 14 0.26 0.67 ++ +++*++ +++++ + # peak 168 # SUP 3.06 Upper QD PHE 21 - QD1 LEU 43 4.61 8 0.21 1.21 ++ +++ * + + # peak 169 # SUP 2.40 HZ PHE 21 - QD1 LEU 43 # SUP 1.36 Upper QG2 VAL 94 - HB THR 96 4.04 8 0.15 0.79 ++ + ++ ++ * # peak 190 # SUP 1.89 QG2 VAL 94 - HA THR 96 # SUP 2.07 Upper QD1 LEU 43 - HG13 ILE 68 3.88 12 0.25 0.86 ++ ++ ++*+ +++ + # peak 260 # SUP 0.88 QD1 LEU 43 - QD1 LEU 67 # SUP 1.63 Upper HA ILE 68 - HA VAL 73 4.69 6 0.27 1.41 + ++ + +* # peak 293 # SUP 3.23 Upper HG2 PRO 86 - HA VAL 87 4.94 9 0.12 0.50 + ++ ++ +* + + # peak 393 # SUP 3.81 HA VAL 73 - HB3 GLU- 75 # SUP 1.95 Upper HA VAL 73 - HG LEU 74 3.92 10 0.21 0.77 ++ + + ++ * ++ + # peak 425 # SUP 3.37 QD1 ILE 68 - HA VAL 73 # SUP 1.83 HG LEU 67 - HA VAL 73 # SUP 1.27 Upper HN LEU 17 - QB ALA 33 5.09 8 0.11 0.51 +++ *+ + + + # peak 561 # SUP 5.50 Upper HG2 GLU- 18 - QB ALA 33 4.35 13 0.24 0.79 + ++ + + + +++*+++ # peak 570 # SUP 4.23 Upper HB2 LEU 17 - QB ALA 33 3.96 8 0.17 0.68 ++ + ++ + *+ # peak 575 # SUP 2.44 Upper HB3 ARG+ 22 - QG2 ILE 100 3.68 7 0.23 1.18 + *+ + +++ # peak 781 # SUP 1.11 Upper HD3 LYS+ 20 - QG2 ILE 100 4.10 12 0.16 0.54 * + + +++++++ ++ # peak 786 # SUP 1.31 HB2 LYS+ 20 - QG2 ILE 100 # SUP 2.15 Upper QG2 ILE 101 - QB ALA 103 4.08 11 0.18 0.54 ++ ++ + ++*++ + # peak 789 # SUP 1.09 HB2 LYS+ 55 - QG2 ILE 101 # SUP 0.24 Upper HB3 ASP- 28 - HG12 ILE 29 4.64 10 0.18 0.69 ++ + ++ + ++* + # peak 865 # SUP 4.23 HB3 ASP- 28 - QG2 ILE 29 # SUP 4.19 Upper QG2 ILE 29 - HB3 GLU- 50 4.62 17 0.37 1.10 ++++ ++++++++ +*+ ++ # peak 905 # SUP 0.63 HG12 ILE 29 - HB3 GLU- 50 # SUP 1.62 Upper HA LEU 43 - HB ILE 68 4.91 9 0.22 0.85 + +++ *+ + ++ # peak 941 # SUP 2.31 Upper QG2 ILE 48 - HB3 LEU 67 4.37 14 0.40 1.32 ++++++++ + +* + ++ # peak 955 # SUP 2.51 Upper QD1 ILE 29 - HE3 TRP 51 4.88 6 0.14 0.75 *+ + + + + # peak 977 # SUP 2.47 Upper HA SER 85 - HB2 PRO 86 3.82 20 0.77 0.88 ++++++++++++*+++++++ # peak 991 # SUP 4.32 HA SER 85 - HB3 PRO 86 # SUP 4.80 HA GLU- 56 - HG3 GLU- 64 # SUP 1.37 Upper HA SER 85 - HA PRO 86 3.48 17 0.61 0.87 + +++ +++++++++++*+ # peak 1014 # SUP 2.13 HA LYS+ 66 - HA GLU- 75 # SUP 0.24 HA ARG+ 84 - HA PRO 86 # SUP 0.70 Upper HB2 PRO 59 - HA LYS+ 60 3.85 7 0.11 0.62 + ++ + + + * # peak 1101 # SUP 2.46 HB3 PRO 59 - HA LYS+ 60 # SUP 2.48 HA LYS+ 60 - HB2 LYS+ 66 # SUP 0.67 Upper QD1 ILE 19 - QE PHE 34 4.25 18 0.45 0.95 ++++++++*++++++++ + # peak 1108 # SUP 3.25 QD1 ILE 19 - HZ PHE 34 # SUP 1.26 QD1 ILE 19 - QD PHE 34 # SUP 2.64 Upper QD1 ILE 68 - HA VAL 73 4.96 9 0.20 1.00 + ++ + ++ * + + # peak 1112 # SUP 1.83 Upper QD1 ILE 19 - HB3 MET 97 3.48 7 0.17 1.07 ++ +* + ++ # peak 1114 # SUP 3.53 Upper QD1 ILE 48 - HN THR 61 4.77 7 0.10 0.50 + + +* + + + # peak 1129 # SUP 2.74 QD1 ILE 48 - HN GLU- 64 # SUP 0.63 Upper QD1 ILE 48 - HB3 SER 77 4.07 15 0.25 0.85 ++ ++ ++++ ++*++ ++ # peak 1145 # SUP 2.48 Upper HG LEU 17 - HA LEU 90 3.69 9 0.11 0.47 + + *+ ++ +++ # peak 1152 # SUP 3.55 HB3 LEU 17 - HA LEU 90 # SUP 4.77 Upper QD1 ILE 101 - HA GLN 102 4.29 14 0.49 1.08 ++ +++++ +++ *+++ # peak 1262 # SUP 3.36 HA HIS+ 98 - QD1 ILE 101 # SUP 0.82 Upper HG3 ARG+ 53 - QD1 ILE 101 4.67 7 0.10 0.42 + + + + + *+ # peak 1271 # SUP 3.30 Upper QG1 VAL 99 - QD1 ILE 101 3.95 8 0.15 0.79 + + * ++ +++ # peak 1274 # SUP 1.86 Upper HB2 LEU 17 - HB3 GLU- 18 3.77 15 0.43 1.10 +*+++ ++ ++++ +++ + # peak 1396 # SUP 4.95 HB2 LEU 17 - HB VAL 94 # SUP 0.68 Upper HA1 GLY 30 - HA ILE 68 4.93 17 0.92 1.77 +++++++++ +++++++ * # peak 1455 # SUP 2.13 Upper HB ILE 19 - HG3 MET 97 3.51 12 0.32 1.13 + * ++++++ + +++ # peak 1488 # SUP 1.26 HB ILE 19 - HB2 HIS+ 98 # SUP 1.52 Upper HB ILE 19 - HZ PHE 34 4.45 16 0.49 1.51 +++ ++++++ +++* + ++ # peak 1514 # SUP 1.48 HB ILE 19 - QE PHE 34 # SUP 1.83 HB ILE 19 - QD PHE 34 # SUP 2.60 HB3 LEU 23 - HZ2 TRP 51 # SUP 1.50 Upper HB2 LEU 43 - HB2 LEU 67 5.05 10 0.20 0.65 ++ ++ ++ +++* # peak 1697 # SUP 1.77 HB3 LEU 43 - HB2 LEU 67 # SUP 1.25 Upper HE3 LYS+ 20 - QD1 ILE 68 4.78 18 0.63 1.33 ++ ++*++ +++++++++++ # peak 1708 # SUP 0.83 Upper HG3 GLU- 64 - HA VAL 65 5.03 6 0.14 0.66 + + * + + + # peak 1802 # SUP 1.93 HA GLU- 56 - HG3 GLU- 64 # SUP 1.37 Upper HB2 LYS+ 20 - HA2 GLY 30 4.80 8 0.24 1.07 ++ + * + + + + # peak 1829 # SUP 3.38 HB3 LYS+ 20 - HA2 GLY 30 # SUP 2.48 HB2 LYS+ 20 - HA PRO 31 # SUP 1.36 HB3 LYS+ 20 - HA PRO 31 # SUP 1.17 Upper HB2 LYS+ 20 - HG13 ILE 100 4.19 15 0.38 0.89 +++++++++ +* +++ + # peak 1846 # SUP 3.94 HB3 LYS+ 20 - HG13 ILE 100 # SUP 3.77 Upper QG2 ILE 29 - HG3 GLU- 45 4.42 8 0.21 1.10 *++ ++ + + + # peak 1847 # SUP 1.25 QG2 ILE 29 - HG2 GLU- 45 # SUP 0.44 HG12 ILE 29 - HG3 GLU- 45 # SUP 1.17 HG12 ILE 29 - HG2 GLU- 45 # SUP 1.25 HG3 GLU- 45 - QG2 VAL 62 # SUP 0.27 Upper HG3 GLU- 18 - HB3 MET 97 4.58 16 0.53 1.29 ++ + *+++ +++++++++ # peak 1914 # SUP 1.69 Upper QG2 THR 61 - HB2 LYS+ 66 4.46 8 0.11 0.47 * ++ + +++ + # peak 1919 # SUP 0.49 HB3 LYS+ 72 - QG2 THR 95 # SUP 1.86 HB3 LYS+ 72 - QG2 THR 96 # SUP 0.36 Upper HB3 MET 97 - QG2 VAL 99 4.94 11 0.23 0.88 ++ ++ ++ * + +++ # peak 1921 # SUP 1.20 HG13 ILE 68 - HB3 MET 97 # SUP 0.70 QD1 LEU 67 - HB3 MET 97 # SUP 0.36 Upper HB3 LYS+ 72 - HN VAL 94 4.28 8 0.13 0.55 * + + + ++++ # peak 1924 # SUP 5.36 Upper HB2 LYS+ 44 - HB2 LEU 67 4.31 7 0.12 0.69 * ++ + ++ + # peak 1992 # SUP 1.71 Upper HG LEU 43 - HB2 LYS+ 44 4.59 19 0.40 0.82 +++*+++++++++++++++ # peak 2020 # SUP 0.56 Upper HB3 LYS+ 55 - HD3 LYS+ 60 4.21 9 0.16 0.89 + + * + +++ + + # peak 2055 # SUP 0.65 HB3 LYS+ 55 - HG3 LYS+ 60 # SUP 0.65 QG2 THR 24 - HB3 LYS+ 55 # SUP 0.02 Upper HA ASN 57 - HB3 PRO 104 3.94 13 0.22 0.96 ++ ++* +++++++ + # peak 2066 # SUP 0.75 HA TRP 51 - HB3 PRO 104 # SUP 0.35 Upper HA ASN 57 - HB2 PRO 104 4.30 11 0.24 1.53 ++ + *+ + ++ ++ + # peak 2067 # SUP 0.75 HA TRP 51 - HB2 PRO 104 # SUP 0.42 Upper HB3 GLU- 18 - HN ALA 33 4.95 7 0.13 0.78 * + ++ +++ # peak 2138 # SUP 0.75 Upper HB3 GLN 102 - HA ALA 103 4.02 13 0.20 0.38 ++ +++ ++++++ * + # peak 2157 # SUP 1.72 HA ILE 101 - HB3 GLN 102 # SUP 1.63 HA ILE 100 - HB3 GLN 102 # SUP 0.52 Upper HA GLU- 54 - HB3 GLN 102 3.67 19 0.53 1.47 ++++++*+++++++++++ + # peak 2181 # SUP 2.14 Upper HG3 GLU- 45 - HB2 GLU- 50 4.70 13 0.22 0.87 +++ +++++++ * + + # peak 2315 # SUP 1.64 HG2 GLU- 45 - HB2 GLU- 50 # SUP 2.23 Upper HB2 GLU- 45 - HB2 GLU- 50 3.84 16 0.48 0.95 +++ ++++++ +* +++++ # peak 2325 # SUP 3.28 HB3 GLU- 45 - HB2 GLU- 50 # SUP 3.68 Upper HB2 LEU 67 - HG13 ILE 68 4.71 14 0.33 0.97 ++++* + + +++ + +++ # peak 2466 # SUP 3.36 HB2 LEU 67 - HG12 ILE 68 # SUP 3.63 HG13 ILE 68 - HB3 MET 97 # SUP 0.70 Upper HB3 LYS+ 60 - HD3 LYS+ 60 3.19 8 0.14 0.55 + + + ++++ * # peak 2473 # SUP 2.87 Upper HG3 PRO 59 - HD3 LYS+ 60 4.25 8 0.15 1.01 ++ + + ++ * + # peak 2477 # SUP 0.95 Upper HG13 ILE 19 - HA ILE 68 5.04 11 0.28 1.03 +++ +++*++ + + # peak 2485 # SUP 2.31 Upper HG12 ILE 19 - HB3 MET 97 4.06 7 0.17 0.99 +++* + + + # peak 2495 # SUP 2.74 Upper HG13 ILE 19 - HG13 ILE 68 3.55 7 0.14 0.74 +++++ + * # peak 2498 # SUP 1.97 HG13 ILE 19 - QG2 VAL 99 # SUP 0.76 Upper QG2 VAL 94 - HB THR 96 4.09 15 0.43 1.49 + *++++++ +++++ ++ # peak 2501 # SUP 1.89 QD1 ILE 19 - HB THR 96 # SUP 1.92 HG12 ILE 19 - HB THR 96 # SUP 1.39 Upper HB THR 96 - HA MET 97 5.07 11 0.29 0.72 ++* ++++ ++ ++ # peak 2508 # SUP 0.68 Upper QD2 LEU 67 - HB ILE 68 3.85 10 0.25 1.23 + + + + +*+ +++ # peak 2526 # SUP 3.92 Upper HG3 ARG+ 53 - HG12 ILE 101 4.45 9 0.10 0.40 + + ++ ++* ++ # peak 2557 # SUP 1.50 HG3 ARG+ 84 - HG3 PRO 86 # SUP 0.24 Upper HB2 SER 69 - QD2 LEU 74 4.14 6 0.11 0.53 + ++*+ + # peak 2673 # SUP 1.46 Upper QD2 LEU 74 - HB3 GLU- 75 4.27 10 0.15 0.51 ++ + + * +++++ # peak 2674 # SUP 3.02 Upper HB2 LEU 67 - QD2 LEU 74 3.51 11 0.31 1.48 + *+++ + ++ + ++ # peak 2676 # SUP 2.55 QD2 LEU 74 - HG3 ARG+ 84 # SUP 0.84 Upper HB3 LEU 67 - QD2 LEU 74 4.28 9 0.17 0.78 + +++ ++* + + # peak 2677 # SUP 3.87 Upper HG2 LYS+ 20 - HG13 ILE 100 2.80 13 0.24 0.66 + ++ *+++ +++ ++ + # peak 2783 # SUP 3.03 Upper QD2 LEU 23 - HN ILE 29 4.77 7 0.12 0.64 +++++ +* # peak 2865 # SUP 2.81 Upper QG1 VAL 99 - QG2 ILE 101 3.80 14 0.43 1.07 + ++ +*+ ++++ ++++ # peak 3020 # SUP 1.05 QD1 ILE 68 - QG1 VAL 99 # SUP 0.31 Upper HG3 ARG+ 53 - QG2 ILE 101 3.88 12 0.25 1.08 + ++ + + +*+ + + ++ # peak 3304 # SUP 1.98 Upper HG2 LYS+ 20 - HB2 ASP- 28 5.50 13 0.22 0.63 + ++++++++ +++* # peak 3328 # SUP 2.67 HB2 ASP- 28 - HG13 ILE 100 # SUP 0.51 Upper HD3 LYS+ 20 - HB3 ASP- 28 5.48 6 0.08 0.38 ++ + *++ # peak 3329 # SUP 2.74 HB2 LYS+ 20 - HB3 ASP- 28 # SUP 1.80 HB3 LYS+ 20 - HB3 ASP- 28 # SUP 2.56 Upper HB2 LEU 67 - HB ILE 68 5.21 13 0.39 0.92 +*+ +++ +++++ ++ # peak 3333 # SUP 5.51 HB3 LYS+ 32 - HB ILE 68 # SUP 0.41 HD3 LYS+ 32 - HB ILE 68 # SUP 0.13 Upper HG13 ILE 48 - HB3 LEU 67 4.19 16 0.46 1.42 +++ ++ +++++ *++ +++ # peak 3346 # SUP 1.95 HG12 ILE 48 - HB3 LEU 67 # SUP 2.25 HG12 ILE 48 - HB3 LYS+ 60 # SUP 0.35 Upper QD1 LEU 23 - HB2 HIS+ 98 5.50 8 0.21 0.72 ++ ++ + +*+ # peak 3379 # SUP 2.52 QD1 LEU 23 - HE3 LYS+ 60 # SUP 0.36 QD1 LEU 23 - HG3 MET 97 # SUP 0.61 Upper QD2 LEU 23 - HB2 HIS+ 98 5.19 9 0.16 0.68 + ++ ++*+ + + # peak 3394 # SUP 0.78 QD2 LEU 23 - HE3 LYS+ 60 # SUP 0.36 QD2 LEU 23 - HG3 MET 97 # SUP 0.58 Upper QD2 LEU 17 - HA LEU 90 5.15 7 0.10 0.51 + + ++* + + # peak 3424 # SUP 2.05 Upper QG2 VAL 99 - HG12 ILE 100 4.40 13 0.27 0.67 +++ *+ ++ +++ + ++ # peak 3472 # SUP 1.76 Upper HB3 MET 97 - HB2 HIS+ 98 5.25 7 0.09 0.35 + ++ + * ++ # peak 3537 # SUP 3.80 HB2 HIS+ 98 - HB ILE 100 # SUP 1.68 HB3 ARG+ 22 - HB2 HIS+ 98 # SUP 2.28 HG LEU 23 - HB2 HIS+ 98 # SUP 1.38 Upper HB3 MET 97 - HB3 HIS+ 98 5.50 8 0.16 0.45 + ++ + + +*+ # peak 3541 # SUP 3.80 HB3 ARG+ 22 - HB3 HIS+ 98 # SUP 1.67 HB3 HIS+ 98 - HB ILE 100 # SUP 1.86 Upper HB3 GLU- 45 - HB3 SER 77 4.93 13 0.39 1.39 + ++ ++ +++++++* # peak 3560 # SUP 2.07 HB2 GLU- 45 - HB3 SER 77 # SUP 1.81 Upper HB3 LYS+ 20 - HD3 PRO 31 5.50 12 0.25 0.80 +++ +++ * + + ++ + # peak 3636 # SUP 2.02 HB2 LYS+ 20 - HA1 GLY 30 # SUP 1.66 HB3 LYS+ 20 - HA1 GLY 30 # SUP 1.62 HB2 LYS+ 20 - HD3 PRO 31 # SUP 0.95 Upper HG3 GLU- 45 - HB3 SER 77 5.11 10 0.29 0.80 + ++ + *+++++ # peak 3645 # SUP 1.30 HG2 GLU- 45 - HB3 SER 77 # SUP 1.85 Upper HG2 GLU- 18 - HA ALA 33 5.25 11 0.21 0.78 ++ + + + ++ + ++ * # peak 3652 # SUP 2.91 HG2 GLU- 18 - HA HIS+ 98 # SUP 0.96 Upper HG2 GLU- 18 - HA LYS+ 32 5.50 11 0.21 0.76 + + + ++ +++++ * # peak 3653 # SUP 2.10 Upper HG13 ILE 19 - HB3 PRO 31 5.20 11 0.27 0.98 ++ +++ ++++ *+ # peak 3663 # SUP 3.17 HB3 LYS+ 20 - HB3 PRO 31 # SUP 1.78 Upper HB ILE 48 - HB3 SER 77 5.39 8 0.21 1.13 ++ + + *+ + + # peak 3673 # SUP 2.48 Upper HN LEU 43 - HB ILE 68 5.29 11 0.28 0.98 + *+++++ ++ ++ # peak 3695 # SUP 0.02 HB ILE 68 - HN LYS+ 72 # SUP 0.02 Upper HB3 ASP- 28 - QD1 ILE 29 5.50 8 0.12 0.52 ++ + * + + + + # peak 3799 # SUP 3.82 Upper HA SER 85 - QG2 VAL 94 4.47 8 0.09 0.53 + +* ++ + + + # peak 3834 # SUP 1.76 HA GLU- 18 - QG2 VAL 94 # SUP 1.99 HA ARG+ 84 - QG2 VAL 94 # SUP 1.11 Upper QG2 THR 38 - HN LEU 43 5.25 6 0.07 0.20 + + ++ *+ # peak 3836 # SUP 1.50 Upper HB3 LYS+ 72 - QG1 VAL 94 3.84 8 0.12 0.42 + ++ ++ *++ # peak 3848 # SUP 4.13 HD3 LYS+ 72 - QG1 VAL 94 # SUP 2.00 Upper HG2 PRO 86 - QG1 VAL 94 3.80 12 0.23 0.68 ++ ++ *++ + ++ + + # peak 3849 # SUP 0.87 HB2 GLU- 18 - QG1 VAL 94 # SUP 1.30 Upper HB3 LYS+ 72 - QG2 VAL 94 3.84 7 0.15 0.76 ++ * + + ++ # peak 3852 # SUP 5.45 Upper HB2 LEU 17 - QG2 VAL 94 4.00 11 0.36 1.84 ++ + ++ +++* + + # peak 3853 # SUP 1.90 HG13 ILE 19 - QG2 VAL 94 # SUP 0.82 QB ALA 91 - QG2 VAL 94 # SUP 0.44 Upper HA SER 85 - QG2 VAL 94 4.27 9 0.17 0.52 ++ +++ + * ++ # peak 3858 # SUP 1.76 HA LEU 90 - QG2 VAL 94 # SUP 0.87 HA ARG+ 84 - QG2 VAL 94 # SUP 1.11 Upper HB3 PHE 34 - QG2 THR 38 5.50 7 0.07 0.31 *++++ + + # peak 3879 # SUP 1.62 Upper QD PHE 21 - HB3 ARG+ 22 4.75 8 0.19 1.26 + + + +* + + + # peak 302 # SUP 2.06 QD PHE 21 - HB3 MET 97 # SUP 0.69 Upper QD1 ILE 19 - QE PHE 34 4.76 16 0.33 0.70 ++ ++ +++++++++ * ++ # peak 318 # SUP 3.25 HG12 ILE 19 - QE PHE 34 # SUP 2.12 Upper HB3 LYS+ 32 - HZ PHE 34 4.43 11 0.19 0.99 + ++ ++ + ++* ++ # peak 332 # SUP 5.40 HD3 LYS+ 32 - HZ PHE 34 # SUP 4.32 Upper HD1 TRP 51 - HB3 ARG+ 53 4.75 7 0.17 0.89 + + *+ + + + # peak 342 # SUP 1.27 Upper HB2 LYS+ 78 - QE TYR 83 4.39 6 0.07 0.33 ++ + + +* # peak 479 # SUP 1.06 Upper HD1 TRP 51 - HD2 PRO 52 5.02 6 0.09 0.48 + * ++ + + # peak 525 # SUP 2.74 Upper QD TYR 83 - HG3 ARG+ 84 4.94 12 0.18 0.52 + ++ + + ++*++++ # peak 551 # SUP 2.78 HB3 LYS+ 81 - QD TYR 83 # SUP 0.95 Upper HG LEU 23 - HH2 TRP 51 4.92 7 0.11 0.51 ++ + + * ++ # peak 557 # SUP 1.43 HB3 ARG+ 22 - HH2 TRP 51 # SUP 0.74 Upper QG2 ILE 19 - QD PHE 34 5.41 12 0.35 1.43 + ++++++ +++ + * # peak 563 # SUP 1.36 Upper QD PHE 34 - QD1 LEU 43 5.06 16 0.54 1.16 *++++++++ +++++++ # peak 564 # SUP 1.23 Upper HB2 LEU 17 - QE PHE 34 4.59 13 0.31 1.11 + ++++* ++ +++ + + # peak 569 # SUP 1.24 HG3 LYS+ 20 - QE PHE 34 # SUP 0.80 Upper HG3 LYS+ 20 - QE PHE 21 5.09 7 0.15 0.77 + + + +* ++ # peak 570 # SUP 1.63 QE PHE 21 - QG2 THR 46 # SUP 0.02 Upper QE PHE 21 - HB2 LEU 67 5.16 6 0.23 1.22 + + *+ ++ # peak 571 # SUP 1.66 QE PHE 21 - HB3 MET 97 # SUP 0.63 QE PHE 21 - HB3 ARG+ 22 # SUP 1.63 Upper QG2 ILE 19 - QE PHE 21 5.12 9 0.20 1.02 +++ + ++ + + * # peak 575 # SUP 0.58 Upper HN LYS+ 66 - HB2 LEU 67 4.49 18 0.76 1.78 +++++++++++++++ +*+ # peak 25 # SUP 0.02 HG LEU 23 - HN LYS+ 66 # SUP 0.02 HN LYS+ 66 - HB3 MET 97 # SUP 0.02 Upper HN MET 97 - HA HIS+ 98 4.25 20 0.69 1.38 +++++*++++++++++++++ # peak 71 # SUP 1.57 Upper HN LYS+ 20 - HN MET 97 4.93 6 0.21 1.80 +++ + * + # peak 73 # SUP 2.06 Upper HN ARG+ 22 - HN VAL 99 5.11 9 0.22 1.16 ++* + + + + + + # peak 138 # SUP 2.16 HN ARG+ 22 - HN ASP- 28 # SUP 0.59 Upper HN LEU 17 - HB2 GLU- 18 5.32 13 0.30 0.78 ++ ++ + +* ++ ++++ # peak 168 # SUP 4.37 HB2 GLU- 18 - HN THR 96 # SUP 0.24 Upper HN GLU- 50 - HN TRP 51 4.07 6 0.10 0.56 + + * + + + # peak 172 # SUP 4.28 Upper HN LEU 17 - HG2 GLU- 18 4.53 6 0.11 0.85 +* + + ++ # peak 211 # SUP 4.89 HG2 GLU- 18 - HN THR 96 # SUP 1.28 Upper HN THR 39 - HN ALA 42 5.23 11 0.14 0.40 + + + +++++* ++ # peak 240 # SUP 1.31 Upper HB2 LYS+ 44 - HN LEU 67 5.50 14 0.43 1.43 ++++ ++++++ * + ++ # peak 281 # SUP 1.04 HB3 GLU- 45 - HN LEU 67 # SUP 0.22 HB2 GLU- 45 - HN LEU 67 # SUP 0.22 Upper QB ALA 91 - HN ALA 93 3.55 7 0.15 0.70 ++ +*+ + + # peak 290 # SUP 2.02 Upper HA LEU 90 - HN ALA 93 4.04 14 0.32 0.89 +++ +*++++ ++ +++ # peak 291 # SUP 1.62 Upper HN LYS+ 78 - HG3 LYS+ 78 4.38 8 0.09 0.20 +++ * ++ ++ # peak 301 # SUP 4.17 Upper HB3 ARG+ 53 - HN LYS+ 55 3.91 16 0.31 0.95 +++ ++ +++* + ++++++ # peak 413 # SUP 1.83 Upper HG3 GLU- 54 - HN LYS+ 55 4.76 6 0.09 0.36 + + + * ++ # peak 418 # SUP 3.46 Upper HN LYS+ 72 - HN THR 95 4.41 6 0.10 0.59 ++ *+ + + # peak 447 # SUP 2.00 HN SER 69 - HN LYS+ 72 # SUP 0.26 Upper HB3 LEU 17 - HN LEU 90 3.61 12 0.22 1.09 + + +* ++ + ++++ + # peak 491 # SUP 0.71 Upper HD3 LYS+ 72 - HN VAL 94 3.93 10 0.19 0.95 + + + ++ ++ ++ * # peak 510 # SUP 2.31 Upper HA LYS+ 72 - HN VAL 94 5.06 14 0.38 1.45 + + + +++ ++ ++*+ ++ # peak 522 # SUP 0.99 Upper HB3 MET 97 - HN VAL 99 4.87 13 0.45 1.59 ++ ++ + +++ + +*++ # peak 540 # SUP 3.29 HB3 ARG+ 22 - HN VAL 99 # SUP 3.13 Upper QD1 LEU 23 - HN VAL 99 5.26 11 0.35 1.22 +*+ + ++ +++++ # peak 541 # SUP 2.71 HN VAL 99 - QD1 ILE 101 # SUP 0.75 Upper HN LEU 17 - HN PHE 34 4.74 16 0.35 0.71 ++ ++++++++++++ * + # peak 691 # SUP 2.40 Upper HN THR 46 - HB2 GLU- 50 4.60 6 0.11 0.57 + *+ ++ + # peak 714 # SUP 1.61 Upper HN THR 46 - HB3 SER 77 5.08 15 0.50 0.97 ++++ +++++*+ + +++ # peak 716 # SUP 1.59 Upper HN GLU- 50 - HG3 GLU- 50 3.97 11 0.21 0.68 ++++ * + + + + ++ # peak 726 # SUP 4.15 Upper HN GLU- 45 - HB THR 46 4.51 7 0.17 1.00 + + ++ + + * # peak 734 # SUP 2.71 Upper HG2 GLU- 64 - HN VAL 65 3.79 8 0.17 0.80 ++ ++ + * + + # peak 743 # SUP 3.08 Upper HN GLU- 64 - HN VAL 65 4.00 8 0.13 0.55 + ++ + *+ ++ # peak 744 # SUP 4.10 Upper HN GLU- 45 - HB3 LEU 67 4.62 8 0.14 0.58 +++ * + + + + # peak 752 # SUP 0.85 HG LEU 43 - HN GLU- 45 # SUP 1.08 Upper HN LYS+ 44 - HB3 LEU 67 4.54 7 0.16 0.61 + ++ + + +* # peak 780 # SUP 2.37 Upper HN TYR 83 - HN ARG+ 84 3.78 8 0.10 0.37 + + *++ + + + # peak 876 # SUP 3.94 Upper HN GLU- 64 - HG3 GLU- 64 4.33 6 0.11 0.61 + + ++* + # peak 889 # SUP 3.75 Upper HN GLU- 64 - HA VAL 65 4.69 11 0.17 0.75 +++ + ++ *++++ # peak 892 # SUP 2.21 HA SER 49 - HN GLU- 64 # SUP 0.47 Upper HG3 LYS+ 78 - HN ASP- 82 4.21 13 0.15 0.58 ++++ ++++ +++*+ # peak 907 # SUP 2.96 Upper HN SER 41 - HA ALA 42 4.56 20 0.47 0.80 +++++++++++++++++*++ # peak 934 # SUP 1.31 Upper HB2 PRO 59 - HN THR 61 4.30 11 0.17 0.74 ++ +++++ + + + * # peak 1037 # SUP 2.17 HB3 PRO 59 - HN THR 61 # SUP 2.41 HN THR 61 - HB2 LYS+ 66 # SUP 1.23 Upper HN THR 61 - HG2 GLU- 64 4.76 9 0.15 0.70 + + *++ + + + + # peak 1039 # SUP 0.75 HN THR 61 - HB VAL 62 # SUP 2.70 Upper HN THR 61 - HG3 GLU- 64 5.12 8 0.14 0.73 +++++ *++ # peak 1042 # SUP 0.72 Upper HN GLY 71 - QG2 VAL 94 4.18 10 0.17 1.03 +++ + + + ++*+ # peak 1074 # SUP 1.82 QD1 ILE 19 - HN GLY 71 # SUP 0.34 Upper HN THR 24 - HB3 GLU- 50 4.38 14 0.45 2.01 ++ + +++++ +++ +*+ # peak 1093 # SUP 1.50 Upper HN ARG+ 53 - HB3 GLU- 54 3.98 17 0.40 0.88 +++*++ ++++ +++++++ # peak 1099 # SUP 2.00 HN ARG+ 53 - HB3 GLU- 56 # SUP 0.24 Upper HN ARG+ 53 - HA LYS+ 55 5.23 12 0.26 0.82 + + + ++* + ++ +++ # peak 1101 # SUP 0.65 Upper HE1 TRP 51 - HB3 ARG+ 53 4.53 9 0.19 0.78 + ++ + ++* + + # peak 1117 # SUP 1.73 HB3 GLU- 50 - HE1 TRP 51 # SUP 1.66 Upper HE1 TRP 51 - HG3 LYS+ 55 5.19 12 0.30 0.81 ++++++ + + + ++* # peak 1118 # SUP 1.19 Upper HN PHE 21 - HB ILE 29 4.96 7 0.44 2.10 + ++* + + + # peak 1144 # SUP 4.13 Upper HN LYS+ 20 - HA2 GLY 30 4.68 7 0.08 0.41 ++ + + + + * # peak 1163 # SUP 1.57 Upper HA VAL 94 - HN THR 96 5.50 6 0.11 0.66 ++ + + + * # peak 1189 # SUP 2.01 HN LEU 17 - HA VAL 94 # SUP 0.57 Angle PSI LEU 17 116.00 146.00 7 4.41 15.25 + + + +++* Angle PHI ILE 19 239.00 273.00 11 6.85 22.59 ++++ * + ++ + + + Angle PSI ILE 19 124.00 144.00 13 9.15 26.84 +++ ++ *++ + ++++ Angle PHI PHE 21 237.00 261.00 11 7.25 28.62 ++++ ++ + +++ * Angle PSI PHE 21 106.00 132.00 9 5.11 20.53 +++ + *+ + + + Angle PHI ARG+ 22 225.00 267.00 8 5.10 26.65 + + ++++ + * Angle PSI ARG+ 22 107.00 141.00 7 4.43 15.94 + + + * + + + Angle PHI THR 24 276.00 298.00 12 6.19 13.40 * ++++++++ + + + Angle PSI THR 24 313.00 345.00 11 5.87 13.41 +++++ + *+ + + + Angle PHI ASP- 25 248.00 276.00 8 4.45 10.56 ++++ + *++ Angle PSI ASP- 25 359.00 25.00 8 3.70 7.50 +++ + * + ++ Angle PHI ASP- 28 210.00 256.00 8 3.65 12.91 ++ +++ * + + Angle PSI ILE 29 109.00 149.00 16 9.17 25.61 +++++++ +*+ + +++++ Angle PSI PRO 31 128.00 150.00 15 11.16 30.16 ++++++ + + + +++* ++ Angle PHI LYS+ 32 205.00 253.00 14 7.96 21.64 +++++ ++++++* ++ Angle PSI LYS+ 32 137.00 157.00 20 15.81 42.25 +++++++++++++++++*++ Angle PHI ALA 33 246.00 278.00 19 18.19 28.85 ++++++ +++++++++*+++ Angle PSI ALA 33 120.00 148.00 15 15.10 30.30 ++ ++++++ +++ + *+ + Angle PHI PHE 34 222.00 260.00 12 7.58 23.20 +++++++++ +* + Angle PHI THR 38 261.00 293.00 6 3.52 9.72 + ++ *+ + Angle PSI VAL 40 319.00 339.00 11 6.62 16.40 +++ + ++ + + *++ Angle PSI SER 41 309.00 329.00 8 4.49 12.28 * + ++ + ++ + Angle PSI LEU 43 314.00 338.00 10 5.56 18.99 + + + ++++ + *+ Angle PSI LYS+ 44 314.00 10.00 7 7.17 34.53 ++ + ++* + Angle PSI GLU- 45 311.00 337.00 11 8.64 27.76 ++ ++ ++++*++ Angle PHI THR 46 286.00 306.00 12 8.60 27.61 + ++ ++ ++*+ ++ + Angle PSI THR 46 307.00 333.00 10 8.36 47.07 + ++ + ++ ++*+ Angle PHI VAL 47 286.00 306.00 10 8.39 27.40 +++ + ++*+++ Angle PHI ILE 48 291.00 311.00 10 7.55 30.51 + + +++ ++ + * + Angle PSI ILE 48 308.00 328.00 8 4.49 19.44 ++ + * + + ++ Angle PHI TRP 51 251.00 281.00 8 4.83 14.80 +++++ * ++ Angle PSI TRP 51 110.00 138.00 8 7.39 35.18 + +++ + + *+ Angle PHI ARG+ 53 285.00 305.00 14 11.31 27.43 ++ + +++ +++ +++*+ Angle PSI ARG+ 53 314.00 334.00 19 14.11 22.88 ++++++++++ +++*+++++ Angle PHI GLU- 54 256.00 286.00 8 3.95 15.25 + ++ * ++ ++ Angle PHI VAL 65 225.00 259.00 6 3.59 13.44 *+ + + + + Angle PSI VAL 65 92.00 130.00 14 6.63 16.60 + *+ +++ +++++++ + Angle PHI LYS+ 66 235.00 281.00 10 7.08 17.25 + ++++ * ++ + + Angle PSI LYS+ 66 118.00 152.00 8 4.78 22.71 * + +++ + + + Angle PHI LEU 67 223.00 259.00 9 6.87 25.65 + + + +++ * ++ Angle PSI LEU 67 135.00 155.00 14 15.12 59.90 ++++++ +++*+ +++ Angle PHI ILE 68 227.00 253.00 14 17.07 61.24 +++++ ++*++ ++++ Angle PSI LYS+ 72 116.00 150.00 12 6.50 16.39 ++ +++++* ++ ++ Angle PHI VAL 73 244.00 278.00 11 5.10 16.37 + ++++ +++* + + Angle PSI VAL 73 107.00 137.00 9 4.48 16.13 + ++ +* ++++ Angle PHI ASN 76 276.00 300.00 8 4.58 18.86 + *+ + + + ++ Angle PSI VAL 80 313.00 333.00 6 2.91 9.38 + + + ++ * Angle PHI ALA 93 251.00 297.00 12 7.69 25.27 ++ ++++ ++ +*++ Angle PSI ALA 93 109.00 151.00 19 12.26 25.81 + +++++++++++++*++++ Angle PHI VAL 94 245.00 279.00 17 13.40 31.14 + ++++*++ +++++++++ Angle PSI VAL 94 119.00 147.00 9 6.61 29.12 ++ + + + * +++ Angle PHI THR 95 219.00 273.00 6 4.83 25.79 + + +* ++ Angle PSI THR 95 113.00 139.00 9 10.38 45.56 + ++ +* + +++ Angle PHI THR 96 246.00 294.00 15 13.54 37.65 + + +++ + +*+++++++ Angle PSI THR 96 116.00 146.00 13 8.53 21.37 ++ ++ + +*++++ ++ Angle PHI MET 97 248.00 292.00 14 9.82 27.99 + ++ +++++++++ + * Angle PSI MET 97 120.00 166.00 11 7.90 33.76 ++ *+ ++ + ++++ Angle PHI HIS+ 98 248.00 288.00 7 6.10 30.40 + *+ + + + + Angle PSI HIS+ 98 121.00 149.00 14 11.63 32.43 ++ + +++ ++* ++++ + Angle PHI VAL 99 242.00 268.00 17 10.55 30.81 ++++++*++++++ ++++ Angle PSI VAL 99 121.00 143.00 10 5.82 19.13 + ++ ++ ++ ++ * Angle PHI ILE 100 227.00 273.00 7 4.19 14.54 +* + + + + + Angle PSI ILE 100 113.00 143.00 14 7.83 19.16 ++++*+++ +++ + ++ Angle PHI ILE 101 252.00 274.00 8 5.10 19.31 + *++ + ++ + Angle PSI ILE 101 107.00 131.00 12 10.62 27.19 * + +++ ++++++ + Angle PHI GLN 102 231.00 287.00 9 6.92 19.04 ++ + + +*+ + + 163 violated distance constraints. 66 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 4.29 +/- 1.15 A (2.94..7.99 A) Average heavy atom RMSD to mean : 4.89 +/- 1.08 A (3.62..8.40 A)