Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 46.93 105 42.2 1.15 35 33.5 0.65 43 650.2 27.19 2 50.71 124 48.2 1.11 40 37.9 0.60 44 640.2 35.33 3 51.48 113 46.1 1.21 49 40.4 0.59 46 639.3 27.56 4 51.98 119 50.4 1.14 38 33.5 0.46 43 601.9 32.81 5 52.44 111 47.6 1.11 41 38.4 0.56 52 686.9 27.09 6 52.64 121 51.0 1.11 51 40.4 0.54 46 641.6 28.04 7 52.84 119 47.1 1.83 42 36.7 0.55 46 657.6 29.91 8 53.37 119 49.0 1.23 41 36.8 0.50 44 645.7 26.56 9 55.38 122 50.8 1.39 39 37.1 0.53 48 664.5 33.27 10 57.07 121 50.4 1.58 48 40.4 0.53 44 631.2 31.25 11 57.43 121 50.3 1.77 37 35.8 0.41 39 683.3 34.93 12 58.69 132 54.3 1.51 50 40.5 0.53 49 688.0 26.27 13 59.56 128 51.8 1.29 43 36.3 0.40 53 779.8 37.68 14 59.96 110 47.1 1.72 43 38.6 0.64 44 654.2 37.71 15 60.05 124 55.5 1.38 49 37.8 0.64 45 691.2 31.36 16 61.44 139 55.7 1.48 51 42.8 0.58 44 675.2 33.52 17 62.28 129 57.6 1.36 60 43.5 0.52 45 649.8 28.43 18 62.70 128 51.1 1.34 41 39.8 0.58 49 760.6 45.04 19 62.92 122 53.4 1.85 57 48.1 0.50 41 588.0 30.32 20 64.98 125 52.4 1.49 63 46.8 0.56 53 731.4 37.88 Ave 56.74 122 50.6 1.40 46 39.3 0.54 46 668.0 32.11 +/- 4.87 8 3.6 0.24 8 3.7 0.07 4 46.1 4.79 Min 46.93 105 42.2 1.11 35 33.5 0.40 39 588.0 26.27 Max 64.98 139 57.6 1.85 63 48.1 0.65 53 779.8 45.04 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 HB3 SER 88 - HA ASN 89 4.50 7 0.16 0.73 ++ + *++ + # peak 15 # SUP 3.60 Upper QD1 LEU 74 - HB3 MET 97 4.53 11 0.31 1.01 ++ ++ + *++++ + # peak 51 # SUP 0.96 QD1 LEU 74 - HB VAL 99 # SUP 0.24 QD1 LEU 74 - HG3 ARG+ 84 # SUP 1.09 Upper HA ILE 48 - QG2 VAL 62 4.24 7 0.07 0.41 + + + +++ * # peak 116 # SUP 2.18 HA LYS+ 44 - QG2 VAL 62 # SUP 1.60 Upper QD1 LEU 74 - HA ASN 89 4.76 17 0.44 1.34 +++++ +++++++++ ++* # peak 119 # SUP 1.52 Upper HA1 GLY 58 - QG2 VAL 62 4.83 15 0.31 0.89 + +++++ +++ +++*++ # peak 139 # SUP 0.96 Upper QE PHE 21 - QD1 LEU 43 5.12 9 0.11 0.36 ++++* +++ + # peak 168 # SUP 3.11 Upper HZ PHE 21 - QD1 LEU 43 4.65 16 0.43 0.97 ++++++++ +++*++ + + # peak 169 # SUP 2.24 QD PHE 21 - QD1 LEU 43 # SUP 2.38 Upper QD1 LEU 43 - HB2 LEU 67 4.17 7 0.10 0.65 +*++ + ++ # peak 214 # SUP 2.16 HD3 LYS+ 32 - QD1 LEU 43 # SUP 0.51 HB3 LYS+ 32 - QD1 LEU 43 # SUP 0.60 Upper QD1 ILE 19 - QD1 LEU 43 4.31 7 0.12 0.57 *+ ++ + + + # peak 266 # SUP 0.31 QD1 LEU 43 - HG LEU 67 # SUP 1.13 QD1 LEU 43 - QG2 ILE 48 # SUP 0.23 Upper HG3 PRO 86 - HB2 SER 88 4.37 6 0.07 0.48 + * ++ + + # peak 390 # SUP 3.34 Upper HG3 PRO 86 - QG2 VAL 87 3.54 7 0.09 0.38 *+ + ++ + + # peak 391 # SUP 5.49 Upper QG2 VAL 87 - HB2 SER 88 3.40 12 0.14 0.40 +++ *+++ + +++ + # peak 409 # SUP 6.55 HB2 SER 88 - QG2 VAL 105 # SUP 1.09 Upper HA VAL 73 - HG LEU 74 3.95 10 0.27 1.13 + +++++ * ++ + # peak 425 # SUP 5.11 QG2 ILE 101 - HA LYS+ 110 # SUP 1.03 HA VAL 73 - QG2 ILE 101 # SUP 1.69 Upper HA VAL 73 - HA VAL 94 3.62 17 0.85 1.39 ++++++ +*+++ ++++++ # peak 526 # SUP 3.23 Upper HA ASN 89 - QB ALA 91 3.78 6 0.08 0.50 + + +++ * # peak 679 # SUP 3.95 HA GLU- 18 - QB ALA 91 # SUP 1.28 HA VAL 73 - QB ALA 91 # SUP 0.75 Upper HA ASN 89 - QB ALA 103 3.55 19 0.72 1.83 ++++++*++++++++ ++++ # peak 719 # SUP 6.12 Upper HG3 PRO 86 - HB3 SER 88 4.71 12 0.21 0.68 + * +++++ +++++ # peak 726 # SUP 1.93 Upper HA SER 88 - HA ASN 89 4.62 6 0.09 0.67 +*+ ++ + # peak 756 # SUP 3.98 Upper HA ASN 89 - QG2 ILE 101 4.57 15 0.49 1.38 ++++ ++++ + +* ++++ # peak 760 # SUP 2.05 Upper HG LEU 74 - QG2 ILE 101 4.11 6 0.14 0.92 + +* + + + # peak 789 # SUP 5.57 QG2 ILE 101 - QB ALA 103 # SUP 1.09 HB3 LEU 74 - QG2 ILE 101 # SUP 2.08 Upper HA PRO 52 - HA ARG+ 53 4.46 7 0.08 0.33 + + + +*+ + # peak 932 # SUP 1.31 Upper HA LEU 43 - HB ILE 68 4.96 12 0.26 0.93 ++++ + ++ ++ ++* # peak 941 # SUP 3.22 Upper HA2 GLY 26 - QG2 ILE 48 4.40 13 0.44 1.06 + ++ + + +*++++ ++ # peak 952 # SUP 0.75 HA1 GLY 26 - QG2 ILE 48 # SUP 1.67 QG2 ILE 48 - HB THR 61 # SUP 0.26 Upper QG2 ILE 48 - HB3 LEU 67 4.41 16 0.47 1.25 +++ ++ +++++++*+ ++ # peak 955 # SUP 1.14 Upper QD1 ILE 29 - HE3 TRP 51 4.92 7 0.08 0.34 + ++ + ++* # peak 977 # SUP 2.00 Upper HA LEU 23 - QD1 ILE 29 4.79 9 0.12 0.35 *+ + + ++++ + # peak 988 # SUP 1.18 Upper HA SER 85 - HB2 PRO 86 3.85 20 0.65 0.79 ++++++++*+++++++++++ # peak 991 # SUP 4.17 HA SER 85 - HB3 PRO 86 # SUP 4.38 HA GLU- 56 - HA1 GLY 58 # SUP 3.35 Upper QG2 VAL 73 - HA GLU- 75 4.31 11 0.17 0.76 + +++++ ++ * + + # peak 997 # SUP 0.99 HG LEU 74 - HA GLU- 75 # SUP 3.79 HA SER 85 - QG2 VAL 87 # SUP 2.13 Upper HA GLU- 18 - HA ASN 89 3.51 13 0.16 0.48 ++ ++ ++ + + *+ +++ # peak 1014 # SUP 5.79 HA VAL 73 - HA GLU- 75 # SUP 3.21 HA GLU- 18 - HA VAL 73 # SUP 2.45 HA SER 85 - HA PRO 86 # SUP 2.00 HA GLU- 75 - HA VAL 99 # SUP 0.25 HA GLU- 75 - HA ILE 101 # SUP 0.65 HA SER 85 - HA ASN 89 # SUP 1.08 Upper HA LYS+ 44 - HB ILE 68 4.90 9 0.13 0.55 + ++ ++ ++ + * # peak 1094 # SUP 4.77 Upper HA GLU- 18 - HG LEU 74 4.36 6 0.15 0.86 + + * + + + # peak 1096 # SUP 5.55 Upper HB2 PRO 59 - HA LYS+ 60 3.89 9 0.12 0.58 + + +++++ * + # peak 1101 # SUP 2.66 HB3 PRO 59 - HA LYS+ 60 # SUP 2.48 Upper QD1 ILE 19 - QE PHE 34 4.29 9 0.12 0.44 +++ + + ++* + # peak 1108 # SUP 1.28 QD1 ILE 19 - HZ PHE 34 # SUP 1.46 QD1 ILE 19 - QD PHE 34 # SUP 1.17 Upper QD1 ILE 48 - HA THR 61 4.63 6 0.08 0.38 + + + ++ * # peak 1132 # SUP 2.28 Upper QD1 ILE 101 - HA GLN 102 4.33 18 0.56 1.07 ++++++*+++ + +++++++ # peak 1262 # SUP 3.97 HA HIS+ 98 - QD1 ILE 101 # SUP 0.28 Upper HA ASN 89 - QD1 ILE 101 4.69 9 0.27 1.25 ++ +++ + * + + # peak 1268 # SUP 2.66 QD1 ILE 101 - HA LYS+ 110 # SUP 0.86 HA VAL 73 - QD1 ILE 101 # SUP 0.87 HA GLU- 18 - QD1 ILE 101 # SUP 0.36 Upper HG LEU 74 - QD1 ILE 101 4.15 9 0.20 0.94 + ++ ++*+++ # peak 1273 # SUP 4.94 HB3 LEU 74 - QD1 ILE 101 # SUP 1.72 Upper HA ASN 89 - HD3 PRO 104 3.99 10 0.29 0.87 ++ +++ + + ++* # peak 1320 # SUP 4.59 Upper HB3 LEU 67 - HB ILE 68 4.40 15 0.28 0.64 ++ +++++ *++++ +++ # peak 1365 # SUP 4.64 Upper HA2 GLY 26 - HA ILE 48 3.96 10 0.19 0.81 + ++ +++ + +* + # peak 1389 # SUP 2.00 HA1 GLY 26 - HA ILE 48 # SUP 2.77 Upper HA1 GLY 30 - HA ILE 68 4.97 6 0.17 1.08 +* + + ++ # peak 1455 # SUP 2.29 Upper HB ILE 19 - QE PHE 34 4.49 16 0.31 0.84 + +++ ++++ ++ ++*+++ # peak 1514 # SUP 1.50 HB ILE 19 - HZ PHE 34 # SUP 1.26 HB3 LEU 23 - HZ2 TRP 51 # SUP 1.48 HB ILE 19 - QD PHE 34 # SUP 0.89 Upper HA ASN 89 - HB3 LEU 90 5.15 9 0.23 0.74 ++ +++ + + *+ # peak 1522 # SUP 4.71 HB ILE 19 - HA ASN 89 # SUP 2.04 Upper HE3 LYS+ 20 - HG LEU 74 4.06 9 0.26 0.96 ++ + ++* +++ # peak 1698 # SUP 2.07 Upper HB ILE 29 - HB ILE 48 4.48 12 0.27 0.65 ++ + *+ +++ +++ + # peak 1723 # SUP 1.79 Upper HG3 GLU- 56 - HA1 GLY 58 3.73 10 0.18 0.77 ++ * + ++++ ++ # peak 1820 # SUP 4.02 Upper HB3 LYS+ 20 - HA2 GLY 30 4.84 9 0.15 0.59 + + +++*+ + + # peak 1829 # SUP 3.21 HB2 LYS+ 20 - HA2 GLY 30 # SUP 3.00 Upper HB3 LYS+ 20 - HG LEU 74 4.23 7 0.08 0.57 + + +* + + + # peak 1846 # SUP 1.83 HB2 LYS+ 20 - HG LEU 74 # SUP 2.05 HB3 LYS+ 20 - HG13 ILE 100 # SUP 1.45 HB2 LYS+ 20 - HG13 ILE 100 # SUP 1.30 Upper HG3 GLU- 45 - QG2 VAL 62 4.46 11 0.32 1.11 ++ + +* +++ + ++ # peak 1847 # SUP 1.56 QG2 ILE 29 - HG3 GLU- 45 # SUP 1.01 HG2 GLU- 45 - QG2 VAL 62 # SUP 1.50 QG2 ILE 29 - HG2 GLU- 45 # SUP 1.05 Upper HA VAL 73 - HB3 MET 97 5.05 20 0.50 1.45 +++++++++++++*++++++ # peak 1912 # SUP 0.92 HB3 MET 97 - HA VAL 99 # SUP 0.83 Upper HB3 LYS+ 72 - HA VAL 73 4.35 6 0.09 0.43 * ++++ + # peak 1913 # SUP 2.81 HA LYS+ 60 - HB2 LYS+ 66 # SUP 0.79 HB THR 61 - HB2 LYS+ 66 # SUP 0.84 HB3 LYS+ 72 - HA VAL 94 # SUP 4.33 Upper HG LEU 74 - HB3 MET 97 4.98 11 0.25 0.73 +*+ + ++ ++++ + # peak 1921 # SUP 1.47 HB3 MET 97 - QG2 VAL 99 # SUP 0.89 QG2 VAL 73 - HB3 MET 97 # SUP 1.12 Upper HB3 LYS+ 72 - HN VAL 94 4.32 9 0.13 0.58 ++++ + + *++ # peak 1924 # SUP 4.68 Upper HB3 LYS+ 72 - QG1 VAL 94 3.98 17 0.62 1.49 ++++++ +++++ +++++* # peak 1934 # SUP 3.91 HB3 LYS+ 72 - QB ALA 93 # SUP 0.91 Upper QD1 ILE 101 - HG2 GLN 102 4.67 9 0.15 0.78 *++ + +++++ # peak 1936 # SUP 1.89 Upper HB VAL 87 - HB2 SER 88 4.41 17 0.48 1.48 ++++++++++++ +*++ + # peak 2031 # SUP 2.79 HB VAL 87 - HA ASN 89 # SUP 2.29 Upper HA ASN 89 - HB2 PRO 104 5.03 16 0.55 1.12 + ++++*+ ++++++++ + # peak 2033 # SUP 7.02 Upper HB3 GLU- 18 - HA ASN 89 5.06 10 0.16 0.52 +++ + + + *+ + + # peak 2121 # SUP 5.20 HB2 ARG+ 84 - HA LYS+ 113 # SUP 0.49 Upper HN ASN 89 - HB3 GLN 102 4.38 13 0.28 1.14 + *+ ++++ + +++++ # peak 2173 # SUP 1.13 Upper HB3 GLU- 107 - HB2 LYS+ 108 2.40 14 0.38 0.68 * ++++++ +++ ++++ # peak 2222 # SUP 1.97 HB3 GLU- 107 - HB3 GLU- 109 # SUP 0.48 Upper HG2 GLU- 45 - HB2 GLU- 50 4.74 11 0.14 0.43 + + + ++ +* + +++ # peak 2315 # SUP 2.61 HG3 GLU- 45 - HB2 GLU- 50 # SUP 2.32 Upper HB2 GLU- 45 - HB2 GLU- 50 3.87 12 0.27 0.89 ++++ ++ + + + ++ * # peak 2325 # SUP 3.10 HB3 GLU- 45 - HB2 GLU- 50 # SUP 4.06 Upper HB2 LEU 67 - HG13 ILE 68 4.75 13 0.24 0.81 +* + +++++ ++++ + # peak 2466 # SUP 3.65 HB2 LEU 67 - HG12 ILE 68 # SUP 3.93 HD3 LYS+ 32 - HG13 ILE 68 # SUP 0.68 Upper HG13 ILE 19 - HA ILE 68 5.09 7 0.15 0.75 * ++ + +++ # peak 2485 # SUP 1.88 Upper HG12 ILE 19 - HB3 MET 97 4.10 18 0.45 1.05 ++++++++++++ +++*++ # peak 2495 # SUP 1.08 Upper HG13 ILE 19 - HG13 ILE 68 3.58 14 0.29 0.86 ++ + ++++ + ++ +++* # peak 2498 # SUP 1.95 HG13 ILE 19 - HG LEU 74 # SUP 2.77 HG13 ILE 19 - QD1 LEU 67 # SUP 0.86 Upper HG3 ARG+ 84 - HA SER 85 4.76 9 0.28 0.88 *+ + + + ++ ++ # peak 2535 # SUP 1.06 HG3 ARG+ 84 - HA ASN 89 # SUP 0.58 HG3 ARG+ 84 - HA PRO 112 # SUP 0.02 Upper HA ASN 89 - HG2 PRO 104 4.57 12 0.34 0.82 +*+++++ + + +++ # peak 2536 # SUP 4.57 Upper HA ASN 89 - HG3 PRO 104 3.83 6 0.12 0.55 +*+ + + + # peak 2538 # SUP 5.75 Upper HA ASN 89 - HG LEU 90 4.99 6 0.10 0.78 *+ + + + + # peak 2540 # SUP 3.40 HG LEU 74 - HA ASN 89 # SUP 1.59 Upper HG LEU 90 - HB2 PRO 104 4.35 12 0.30 1.15 ++++ + ++*+ ++ + # peak 2569 # SUP 0.75 HB VAL 73 - HG LEU 74 # SUP 2.94 Upper HG LEU 74 - HB ILE 100 4.12 9 0.13 0.45 + ++ ++++ +* # peak 2572 # SUP 5.05 HG LEU 74 - HG12 ILE 101 # SUP 5.70 Upper HG LEU 74 - QD1 ILE 101 4.52 13 0.39 1.18 ++ + ++*+++++ ++ # peak 2585 # SUP 4.94 Upper QD2 LEU 74 - HB ILE 100 3.54 8 0.14 0.82 + + + + ++* + # peak 2676 # SUP 1.17 QD2 LEU 74 - HG12 ILE 101 # SUP 1.39 QD2 LEU 74 - HB3 MET 97 # SUP 1.98 Upper QG2 ILE 48 - HA VAL 62 4.37 6 0.09 0.55 ++*+ + + # peak 2705 # SUP 0.75 Upper QD1 LEU 17 - HA ASN 89 4.44 7 0.09 0.38 + + + + * + + # peak 2717 # SUP 4.09 QD1 LEU 17 - HA VAL 73 # SUP 2.24 QD1 LEU 17 - HA LEU 90 # SUP 1.04 Upper QD1 LEU 17 - HA ASN 89 4.28 11 0.17 0.50 +++ + + + + +++ * # peak 2720 # SUP 4.09 HA ASN 89 - QD1 LEU 90 # SUP 4.98 Upper HB2 SER 69 - QB ALA 70 4.68 7 0.07 0.25 * + + + +++ # peak 2847 # SUP 0.67 HB3 LEU 67 - HB2 SER 69 # SUP 0.45 HA ILE 48 - HB3 LEU 67 # SUP 1.50 Upper HB2 SER 85 - HA ASN 89 4.83 7 0.22 1.16 +++*+ + + # peak 2976 # SUP 2.31 HB2 SER 85 - HA SER 88 # SUP 1.80 Upper QG1 VAL 99 - QD1 ILE 101 3.92 12 0.23 1.05 ++ + + ++ *++++ + # peak 3024 # SUP 0.99 Upper HB3 GLU- 75 - QG2 ILE 101 3.91 7 0.16 0.69 + + ++ * ++ # peak 3304 # SUP 4.37 QG2 ILE 101 - HD3 LYS+ 110 # SUP 1.25 Upper HG2 LYS+ 20 - HB3 ASP- 28 5.50 7 0.16 0.96 + ++ + * + + # peak 3330 # SUP 2.67 Upper HA1 GLY 71 - QG2 VAL 94 5.40 13 0.22 0.80 +++ +* ++ ++ ++++ # peak 3331 # SUP 1.84 Upper HB2 LEU 67 - HB ILE 68 5.26 12 0.17 0.47 +++++ ++ *+ ++ + # peak 3333 # SUP 6.96 HD3 LYS+ 32 - HB ILE 68 # SUP 0.44 HB3 LYS+ 32 - HB ILE 68 # SUP 0.47 Upper QD1 LEU 23 - QG2 ILE 29 3.88 7 0.24 1.69 ++ + + + +* # peak 3371 # SUP 1.34 QD1 LEU 23 - HG12 ILE 29 # SUP 1.05 Upper QD1 LEU 23 - HA1 GLY 58 4.55 7 0.10 0.95 + + + * ++ + # peak 3374 # SUP 1.24 Upper QD2 LEU 23 - HA1 GLY 58 5.23 12 0.24 1.02 ++ +++++ ++++* # peak 3394 # SUP 1.35 Upper QD2 LEU 17 - HA ASN 89 5.50 8 0.11 0.47 + ++ ++ + + * # peak 3423 # SUP 5.09 Upper QD2 LEU 17 - HA ASN 89 5.19 8 0.11 0.59 +++ * ++ + + # peak 3424 # SUP 5.09 QD2 LEU 17 - HA LEU 90 # SUP 0.42 Upper HG2 PRO 31 - HA ILE 68 5.49 8 0.32 1.26 + ++ + +++* # peak 3432 # SUP 1.79 Upper HA1 GLY 30 - HG2 LYS+ 32 5.50 9 0.18 0.77 + + *+ ++ ++ + # peak 3457 # SUP 1.01 HD3 PRO 31 - HG2 LYS+ 32 # SUP 3.40 Upper HA LYS+ 44 - HB2 GLU- 45 4.97 20 0.42 0.62 ++++++++*+++++++++++ # peak 3560 # SUP 4.26 HA LYS+ 44 - HB3 GLU- 45 # SUP 4.69 Upper HB2 LYS+ 20 - HA1 GLY 30 5.50 6 0.13 0.55 + + * +++ # peak 3636 # SUP 1.69 HB3 LYS+ 20 - HA1 GLY 30 # SUP 1.02 HB2 LYS+ 20 - HD3 PRO 31 # SUP 1.59 HB3 LYS+ 20 - HD3 PRO 31 # SUP 1.01 Upper QD1 ILE 48 - HG3 GLU- 56 5.50 8 0.11 0.52 + * ++ + +++ # peak 3642 # SUP 0.99 HG13 ILE 48 - HG3 GLU- 56 # SUP 0.62 Upper HA LYS+ 44 - HG3 GLU- 45 5.15 14 0.24 0.60 ++ +++ + *++++ + ++ # peak 3645 # SUP 3.73 HA LYS+ 44 - HG2 GLU- 45 # SUP 4.31 Upper HB3 PRO 31 - HA LYS+ 32 5.50 8 0.09 0.23 + + + + * +++ # peak 3657 # SUP 2.49 Upper QD1 ILE 19 - HE2 LYS+ 20 5.50 6 0.09 0.54 ++ + * ++ # peak 3793 # SUP 2.07 Upper HG13 ILE 19 - QD1 ILE 68 3.64 18 0.42 0.93 ++*++ +++ ++++++++++ # peak 3796 # SUP 1.95 QG2 THR 39 - QD1 ILE 68 # SUP 0.34 Upper HB2 LEU 67 - QD1 ILE 68 3.70 9 0.12 0.58 ++* + +++ + + # peak 3797 # SUP 4.62 HD3 LYS+ 32 - QD1 ILE 68 # SUP 0.37 Upper HB3 LYS+ 72 - QG2 VAL 94 3.87 10 0.23 1.14 + ++ +*++ ++ + # peak 3852 # SUP 5.60 Upper HB THR 61 - QG2 VAL 62 4.97 6 0.10 0.55 + + + ++ * # peak 3876 # SUP 3.92 Upper QD PHE 21 - HB3 ARG+ 22 4.41 9 0.20 1.10 ++ + + ++ + *+ # peak 302 # SUP 1.95 QD PHE 21 - HB3 MET 97 # SUP 0.53 Upper QE PHE 34 - QG2 THR 38 4.45 7 0.08 0.36 ++ + +* + + # peak 314 # SUP 1.46 Upper QD1 ILE 19 - QE PHE 34 4.41 15 0.35 0.96 ++++ ++++ + ++*+ ++ # peak 318 # SUP 1.28 HG12 ILE 19 - QE PHE 34 # SUP 2.03 Upper HD1 TRP 51 - HB3 ARG+ 53 4.40 12 0.31 0.93 *++ + + +++++++ # peak 342 # SUP 1.25 Upper QG2 VAL 47 - HE3 TRP 51 3.99 7 0.26 1.77 + + ++ * + + # peak 380 # SUP 1.99 QG1 VAL 47 - HE3 TRP 51 # SUP 2.31 Upper QG1 VAL 80 - QE TYR 83 3.87 11 0.15 0.53 +++++ +++ +* + # peak 480 # SUP 0.75 HG LEU 74 - QE TYR 83 # SUP 2.22 QG2 VAL 73 - QE TYR 83 # SUP 1.78 Upper HD1 TRP 51 - HD2 PRO 52 4.65 7 0.15 0.66 + + + ++* + # peak 525 # SUP 2.87 HA ILE 48 - HD1 TRP 51 # SUP 0.98 Upper HA TRP 51 - HE3 TRP 51 4.77 13 0.14 0.35 + +++++ + + + *++ + # peak 532 # SUP 2.94 Upper HB3 SER 77 - QE TYR 83 4.70 9 0.22 0.60 + ++*+ + + ++ # peak 546 # SUP 0.67 HA LEU 74 - QE TYR 83 # SUP 2.06 Upper QD TYR 83 - HG3 ARG+ 84 4.57 17 0.36 0.73 ++ *++++ +++++++++ + # peak 551 # SUP 3.41 Upper QD1 LEU 74 - QD TYR 83 4.79 8 0.17 0.78 * +++ + + ++ # peak 554 # SUP 2.16 Upper QG2 ILE 19 - QE PHE 34 4.72 16 0.48 0.91 +++ +++++ +++++* + + # peak 561 # SUP 1.28 Upper HG3 LYS+ 20 - QE PHE 21 4.72 16 0.41 0.78 +++++ ++ ++ *++++++ # peak 570 # SUP 1.35 QE PHE 21 - HG LEU 74 # SUP 1.01 QE PHE 21 - QG2 THR 46 # SUP 0.02 Upper HN LYS+ 66 - HB2 LEU 67 4.52 11 0.46 1.10 ++ + + +*+ +++ + # peak 25 # SUP 1.69 Upper HB3 GLU- 75 - HN ILE 101 4.28 14 0.44 1.21 +*+++++++ + ++++ # peak 51 # SUP 3.27 HN ILE 101 - HD3 LYS+ 110 # SUP 0.67 Upper HG LEU 74 - HN ILE 101 4.72 14 0.32 0.90 ++ ++ *+++ ++ + ++ + # peak 54 # SUP 4.62 HB3 LEU 74 - HN ILE 101 # SUP 2.27 Upper HN LYS+ 20 - HN MET 97 4.96 15 0.30 0.83 +++++++ + + ++++*+ # peak 73 # SUP 0.50 Upper HA VAL 73 - HN THR 95 4.69 18 0.67 1.11 +*++++++++++ ++++++ # peak 97 # SUP 5.02 Upper HB3 LYS+ 72 - HN THR 95 5.03 8 0.13 0.47 +++ + + * ++ # peak 98 # SUP 4.25 HB VAL 73 - HN THR 95 # SUP 2.74 HD3 LYS+ 72 - HN THR 95 # SUP 1.67 Upper QG2 ILE 19 - HN LYS+ 20 4.19 6 0.06 0.25 + ++ + * + # peak 125 # SUP 4.47 Upper HN ARG+ 22 - HG12 ILE 29 4.75 11 0.23 1.01 ++++ ++ ++ *+ + # peak 135 # SUP 3.19 HN ARG+ 22 - QG2 ILE 29 # SUP 3.71 Upper HN LEU 17 - HG LEU 74 5.41 7 0.11 0.56 + + + ++ *+ # peak 165 # SUP 3.74 HN LEU 17 - QD1 LEU 90 # SUP 0.75 Upper HN LEU 17 - HB2 GLU- 18 5.36 11 0.13 0.40 *+ + +++ + + +++ # peak 168 # SUP 3.83 Upper HN TRP 51 - HD2 PRO 52 3.79 18 0.40 0.79 ++ +*++++++ ++++++++ # peak 170 # SUP 3.05 HA ILE 48 - HN TRP 51 # SUP 2.03 Upper HN TRP 51 - HE3 TRP 51 4.96 7 0.16 0.70 + +++* + + # peak 175 # SUP 4.25 Upper QG2 VAL 94 - HN THR 96 4.69 6 0.18 0.90 + + ++ +* # peak 190 # SUP 3.21 HG12 ILE 19 - HN THR 96 # SUP 2.05 Upper HN THR 96 - HB3 MET 97 5.27 18 0.41 0.94 +++++ ++++++*+++ +++ # peak 191 # SUP 2.54 Upper HN GLU- 18 - HB VAL 94 4.54 8 0.19 0.85 ++ + +*++ + # peak 200 # SUP 0.65 Upper HN LEU 17 - HG LEU 74 4.88 14 0.38 0.92 +++++ +++ +++ + +* # peak 213 # SUP 3.74 HN LEU 17 - QG2 VAL 73 # SUP 1.30 Upper HN GLU- 56 - HA1 GLY 58 4.56 13 0.35 1.08 *++ +++ +++ ++++ # peak 228 # SUP 1.89 Upper HN ALA 42 - HG LEU 43 3.56 14 0.36 1.09 +++++++ + ++ *+++ # peak 233 # SUP 0.81 Upper HN GLU- 18 - HA ASN 89 4.83 17 0.51 1.51 +++++++++ +*++ ++++ # peak 246 # SUP 6.37 Upper HA VAL 73 - HN ALA 93 4.98 13 0.20 0.73 *++ ++ +++ + ++++ # peak 296 # SUP 2.36 HA ASN 89 - HN ALA 93 # SUP 0.58 Upper HN SER 77 - HN LYS+ 78 4.03 6 0.07 0.33 ++* + ++ # peak 298 # SUP 4.21 Upper HN LYS+ 78 - HG3 LYS+ 78 4.41 9 0.11 0.40 + ++ ++++ * + # peak 301 # SUP 4.17 Upper HN PHE 21 - HA2 GLY 30 4.15 6 0.10 0.54 * ++ + ++ # peak 312 # SUP 2.49 Upper HG2 GLU- 18 - HN GLU- 75 4.21 9 0.16 0.64 + ++ + + *+ ++ # peak 395 # SUP 1.28 HB3 GLN 102 - HN LYS+ 113 # SUP 0.73 HB3 ARG+ 84 - HN LYS+ 113 # SUP 0.35 Upper HB3 ARG+ 53 - HN LYS+ 55 3.94 13 0.30 0.76 + ++++ ++ + *+ +++ # peak 413 # SUP 1.86 Upper HN LYS+ 72 - HN THR 95 4.44 15 0.26 0.71 ++++ +++++ ++*+ ++ # peak 447 # SUP 2.43 Upper QB ALA 91 - HN VAL 94 4.23 17 0.26 0.67 ++++++ +++++ + +++*+ # peak 506 # SUP 1.02 HG LEU 74 - HN VAL 94 # SUP 1.98 HG13 ILE 19 - HN VAL 94 # SUP 0.48 Upper HA VAL 73 - HN VAL 94 3.28 6 0.21 1.72 + + +* + + # peak 507 # SUP 6.91 Upper HA TYR 83 - HN SER 85 5.32 13 0.22 0.60 + +++ ++ +++ ++ * + # peak 589 # SUP 1.30 HN SER 85 - HA ASN 89 # SUP 0.93 Upper HN LYS+ 81 - HG3 ARG+ 84 4.41 16 0.31 0.78 ++*++++ ++++++++ + # peak 707 # SUP 2.62 Upper HN THR 46 - HB2 GLU- 50 4.64 15 0.29 1.32 + +++ ++ +++*++ +++ # peak 714 # SUP 1.76 Upper HN GLU- 50 - HG3 GLU- 50 3.99 6 0.07 0.45 + + + + + * # peak 726 # SUP 4.15 Upper QG2 ILE 29 - HN GLU- 45 4.17 16 0.24 0.67 +++ + +++++*+++ +++ # peak 750 # SUP 0.95 HN GLU- 45 - QG2 VAL 62 # SUP 1.53 HN GLU- 45 - HG12 ILE 68 # SUP 1.03 HG12 ILE 29 - HN GLU- 45 # SUP 0.73 Upper HN GLU- 45 - HB3 LEU 67 4.65 13 0.21 0.59 ++++++ + ++++ * + # peak 752 # SUP 1.14 HG LEU 43 - HN GLU- 45 # SUP 1.32 Upper HN SER 88 - HA ASN 89 5.50 6 0.07 0.40 + + + *++ # peak 772 # SUP 4.01 Upper HN LYS+ 44 - HB3 LEU 67 4.57 6 0.11 0.61 +++ + +* # peak 780 # SUP 2.65 Upper HN LYS+ 44 - QD1 LEU 67 4.82 6 0.07 0.34 ++ + + + * # peak 781 # SUP 2.16 HN LYS+ 44 - HG13 ILE 68 # SUP 1.72 HN LYS+ 44 - QG1 VAL 47 # SUP 0.74 Upper HN THR 39 - HG LEU 43 4.30 6 0.09 0.50 +*+ + + + # peak 807 # SUP 0.75 Upper HN THR 39 - HA VAL 40 4.82 13 0.16 0.33 ++*+++ +++ + ++ + # peak 808 # SUP 1.05 Upper HN SER 27 - HA ILE 48 4.42 11 0.21 0.61 + +* + + + ++++ + # peak 817 # SUP 2.39 Upper HN SER 27 - HB ILE 48 5.17 16 0.25 0.59 + ++* ++++++++ + +++ # peak 818 # SUP 0.75 Upper HN ALA 37 - HB THR 38 5.50 6 0.06 0.23 + +* ++ + # peak 841 # SUP 2.32 Upper HN THR 38 - QG1 VAL 40 4.73 10 0.20 1.14 *++ + + + +++ + # peak 864 # SUP 1.42 Upper HN GLU- 64 - HA VAL 65 4.72 7 0.10 0.41 +++ ++* + # peak 892 # SUP 2.20 Upper HN ASP- 82 - HG3 ARG+ 84 4.23 9 0.12 0.42 + + + +* ++ + + # peak 907 # SUP 3.62 HG3 LYS+ 78 - HN ASP- 82 # SUP 2.96 Upper HN GLY 30 - HN LYS+ 32 5.50 16 0.24 0.71 +*++++ +++ +++++++ # peak 919 # SUP 1.42 Upper HN SER 41 - HA ALA 42 4.59 18 0.33 0.54 + ++++++*++++++++ ++ # peak 934 # SUP 1.31 Upper HN ASN 57 - HA1 GLY 58 4.64 14 0.22 0.64 +++ +++ + * +++ +++ # peak 942 # SUP 3.82 Upper HN ILE 48 - HB3 LEU 67 4.18 14 0.33 1.13 ++ ++*+ +++++ +++ # peak 950 # SUP 1.15 HZ2 TRP 51 - HG3 LYS+ 55 # SUP 0.75 Upper HD22 ASN 57 - HA1 GLY 58 4.45 8 0.13 0.51 + + *+ + + ++ # peak 964 # SUP 2.74 Upper HB3 GLU- 75 - HE22 GLN 102 5.21 6 0.10 0.75 +++ + + * # peak 1006 # SUP 4.03 HE22 GLN 102 - HD3 LYS+ 110 # SUP 1.27 HE22 GLN 102 - HB2 LYS+ 110 # SUP 0.42 Upper HA VAL 73 - HN GLY 92 3.69 18 0.49 0.87 +++++++++ +++++++*+ # peak 1017 # SUP 1.50 HA GLU- 18 - HN GLY 92 # SUP 0.75 HA ASN 89 - HN GLY 92 # SUP 1.05 Upper HB2 PRO 59 - HN THR 61 4.33 7 0.20 1.09 + + + +*++ # peak 1037 # SUP 2.96 HB3 PRO 59 - HN THR 61 # SUP 2.88 HN THR 61 - HB2 LYS+ 66 # SUP 1.28 Upper HA1 GLY 58 - HN THR 61 5.15 6 0.07 0.36 * + ++ + + # peak 1042 # SUP 1.41 HN THR 61 - HG3 GLU- 64 # SUP 0.61 Upper HN GLY 71 - QG2 VAL 94 4.21 10 0.18 0.69 ++ + +++*+++ # peak 1074 # SUP 1.83 Upper HA SER 69 - HN GLY 71 5.50 16 0.29 0.98 ++++ + +++++ +++*++ # peak 1078 # SUP 1.42 Upper HE1 TRP 51 - HB3 ARG+ 53 4.56 8 0.14 0.73 + ++ * +++ + # peak 1117 # SUP 1.40 Upper HN PHE 21 - HG3 MET 97 4.71 7 0.11 0.48 + + * ++++ # peak 1143 # SUP 0.59 Upper HN LYS+ 20 - HB THR 95 5.34 8 0.12 0.53 ++ ++ * + ++ # peak 1162 # SUP 1.49 Upper HN LYS+ 20 - HA2 GLY 30 4.71 9 0.26 1.01 + + +++ + ++* # peak 1163 # SUP 1.94 Upper HN VAL 47 - HA ILE 48 4.81 16 0.25 0.69 ++++++++++++ + *+ + # peak 1170 # SUP 4.75 Upper HG2 LYS+ 78 - HN LYS+ 81 5.50 15 0.22 0.56 + +*++ ++ +++++++ + # peak 1182 # SUP 0.97 Upper HG3 LYS+ 20 - HN VAL 99 5.50 11 0.27 0.82 ++++ + ++ *+ ++ # peak 1191 # SUP 2.94 HG LEU 74 - HN VAL 99 # SUP 1.04 HB3 LYS+ 20 - HN VAL 99 # SUP 2.78 HG3 ARG+ 22 - HN VAL 99 # SUP 1.20 Upper HB3 GLU- 75 - HE21 GLN 102 5.50 10 0.24 0.95 ++++++ ++ * + # peak 1221 # SUP 2.25 HE21 GLN 102 - HD3 LYS+ 110 # SUP 0.78 HE21 GLN 102 - HB2 LYS+ 110 # SUP 1.04 Angle PHI LEU 17 229.00 273.00 12 4.79 10.11 ++++ *+ ++ ++ ++ Angle PSI LEU 17 116.00 146.00 10 5.21 12.38 +++ + +*+ +++ Angle PHI LYS+ 20 204.00 242.00 9 6.76 24.24 ++ + + *++ + + Angle PSI PHE 21 106.00 132.00 6 4.47 27.78 ++ + + * + Angle PHI ASP- 25 248.00 276.00 8 4.62 15.57 + + + + *+++ Angle PHI ASP- 28 210.00 256.00 9 5.30 15.69 + + + + +++ *+ Angle PSI ASP- 28 127.00 157.00 8 4.32 13.12 ++++ + +* + Angle PSI LYS+ 32 137.00 157.00 15 11.59 23.07 +++ ++++ +++*++++ Angle PHI ALA 33 246.00 278.00 13 12.11 26.86 +++ + ++ +++*++ + Angle PSI ALA 33 120.00 148.00 14 8.00 17.79 +++ ++++++ *++++ Angle PHI SER 41 281.00 301.00 8 6.61 26.86 +* ++ + +++ Angle PHI ALA 42 282.00 302.00 10 6.44 14.84 + +++++++ * + Angle PSI ALA 42 314.00 334.00 8 5.56 13.94 + +++ ++ + * Angle PSI LEU 43 314.00 338.00 6 3.62 13.27 + + * + ++ Angle PSI LYS+ 44 314.00 10.00 6 4.27 13.37 +* + + + + Angle PHI GLU- 45 283.00 303.00 6 3.66 16.54 + + + *++ Angle PSI GLU- 45 311.00 337.00 11 5.79 13.47 + + + +++ +++ * + Angle PHI THR 46 286.00 306.00 11 5.72 13.76 ++ * + ++++ +++ Angle PHI VAL 47 286.00 306.00 18 17.47 45.04 ++++++++++ ++++ +*++ Angle PSI VAL 47 304.00 324.00 12 7.31 19.96 *++++ ++ + + ++ + Angle PHI ILE 48 291.00 311.00 8 4.17 13.66 +++ + * + + + Angle PSI TRP 51 110.00 138.00 14 9.58 22.47 + +*+ +++++ ++ +++ Angle PHI ARG+ 53 285.00 305.00 9 4.05 11.14 + + + + + * +++ Angle PSI ARG+ 53 314.00 334.00 20 14.48 27.09 +++++++++++++++*++++ Angle PHI GLU- 54 256.00 286.00 17 9.62 23.16 + +++++++ ++++*++++ Angle PSI GLU- 54 331.00 13.00 8 5.01 14.56 ++ + +* ++ + Angle PHI THR 61 232.00 276.00 10 6.69 20.03 ++ + + ++ ++* + Angle PSI THR 61 147.00 175.00 14 8.74 25.08 + +++* + + +++ ++++ Angle PHI VAL 62 289.00 309.00 11 6.39 16.33 +++ ++ + + + *++ Angle PSI VAL 65 92.00 130.00 18 11.23 19.72 +++++++++* +++ +++++ Angle PHI LYS+ 66 235.00 281.00 16 8.88 20.35 * ++++++++++++ +++ Angle PSI LYS+ 66 118.00 152.00 10 5.04 18.63 + +++ + +*+++ Angle PHI LEU 67 223.00 259.00 9 5.53 15.52 + ++++ + * ++ Angle PSI LEU 67 135.00 155.00 20 23.12 30.79 +++*++++++++++++++++ Angle PHI ILE 68 227.00 253.00 20 23.61 43.05 +++++++++++++++++*++ Angle PSI ILE 68 110.00 146.00 10 5.11 16.88 + ++ +++ + * ++ Angle PHI SER 69 218.00 274.00 7 5.88 22.31 ++ * + ++ + Angle PSI LYS+ 72 116.00 150.00 7 4.74 22.82 + + + ++ *+ Angle PHI VAL 73 244.00 278.00 10 5.07 16.84 + +++ +*+++ + Angle PSI VAL 73 107.00 137.00 6 3.94 23.55 + + +*+ + Angle PHI THR 79 222.00 272.00 6 2.70 12.02 + + + *+ + Angle PSI ARG+ 84 118.00 162.00 8 4.34 17.81 *+++ + ++ + Angle PHI SER 85 256.00 276.00 7 3.61 17.35 + *+ + + + + Angle PSI SER 85 113.00 153.00 6 4.09 17.89 + ++* + + Angle PHI LEU 90 254.00 298.00 8 4.59 12.41 +* + ++ + ++ Angle PSI GLY 92 349.00 11.00 18 12.15 20.88 +++++++++++*+ ++++ + Angle PHI ALA 93 251.00 297.00 20 13.90 21.12 +++++++++++*++++++++ Angle PSI ALA 93 109.00 151.00 18 16.24 35.93 ++++++ ++++++*++++ + Angle PHI VAL 94 245.00 279.00 18 12.34 21.44 ++++++ +*+++ +++++++ Angle PSI VAL 94 119.00 147.00 19 16.21 24.43 +++++++++++++ ++++*+ Angle PHI THR 95 219.00 273.00 7 3.82 18.66 +++ + + + * Angle PSI THR 95 113.00 139.00 20 14.93 25.12 +++++++++++*++++++++ Angle PHI THR 96 246.00 294.00 20 16.26 28.43 ++++++++++++++++*+++ Angle PSI THR 96 116.00 146.00 20 24.06 34.93 ++++++++++*+++++++++ Angle PHI MET 97 248.00 292.00 18 13.41 34.88 ++++++++++*+++ + +++ Angle PSI MET 97 120.00 166.00 11 10.19 23.83 + ++ ++ +++++ * Angle PHI HIS+ 98 248.00 288.00 18 18.35 30.42 ++++++++++ +++++ *++ Angle PSI HIS+ 98 121.00 149.00 17 13.04 37.71 +++++ ++ ++++*+ ++++ Angle PHI VAL 99 242.00 268.00 20 13.51 20.15 *+++++++++++++++++++ Angle PSI VAL 99 121.00 143.00 18 13.04 28.07 ++++++++++++ +++++ * Angle PHI ILE 100 227.00 273.00 15 9.58 20.83 + ++++++++ + + +++ * Angle PSI ILE 100 113.00 143.00 15 11.43 31.28 ++ + +++++ + *+ ++++ Angle PHI ILE 101 252.00 274.00 10 5.65 21.39 ++++ +++ +* + Angle PSI ILE 101 107.00 131.00 11 7.17 30.02 +++ ++ +* ++ ++ Angle PHI GLN 102 231.00 287.00 9 6.92 30.61 + *+++++++ Angle PSI GLN 102 122.00 152.00 10 6.47 17.79 ++*+ + ++ + ++ 178 violated distance constraints. 66 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 3.91 +/- 1.29 A (2.73..7.10 A) Average heavy atom RMSD to mean : 4.59 +/- 1.34 A (3.27..7.97 A)