Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 44.09 118 44.2 1.17 29 31.9 0.55 40 621.7 35.48 2 51.49 113 47.2 1.34 36 31.6 0.51 40 611.6 35.27 3 51.64 115 46.1 2.16 26 30.6 0.44 43 643.6 39.92 4 52.95 101 44.2 1.45 42 33.9 0.63 36 586.5 41.80 5 54.30 126 48.8 1.16 54 42.0 0.51 48 664.3 32.48 6 54.46 127 51.8 1.26 37 38.4 0.53 46 677.9 35.68 7 55.12 124 48.8 1.50 42 35.1 0.48 41 659.7 42.47 8 56.14 103 41.8 1.89 45 37.7 0.44 42 691.2 45.72 9 57.21 124 48.1 1.46 41 41.0 0.61 45 715.1 33.50 10 58.09 119 48.4 1.37 48 41.4 0.64 40 653.0 47.90 11 58.17 118 48.8 1.29 40 37.2 0.45 48 727.7 48.59 12 59.02 128 49.6 1.41 59 44.1 0.58 38 644.8 48.88 13 61.06 129 52.0 1.40 52 36.5 0.48 36 624.8 54.70 14 61.25 131 54.6 1.70 49 39.8 0.47 42 695.2 40.02 15 61.47 128 50.2 1.62 43 35.3 0.54 44 764.3 57.35 16 61.51 115 48.0 1.39 52 44.1 0.60 42 634.8 51.91 17 62.31 103 42.1 1.34 29 31.9 0.59 43 749.3 66.53 18 62.80 117 48.1 1.67 53 41.3 0.51 47 762.4 34.81 19 63.76 130 54.7 1.33 58 42.2 0.56 38 628.0 39.08 20 64.38 121 48.1 1.34 50 42.5 0.78 44 769.2 40.83 Ave 57.56 120 48.3 1.46 44 37.9 0.55 42 676.3 43.65 +/- 4.99 9 3.4 0.24 9 4.3 0.08 4 54.2 8.78 Min 44.09 101 41.8 1.16 26 30.6 0.44 36 586.5 32.48 Max 64.38 131 54.7 2.16 59 44.1 0.78 48 769.2 66.53 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 QG1 VAL 47 - HE3 TRP 51 4.51 15 0.49 1.34 +++ + ++ +++++++*+ # peak 101 # SUP 1.61 QG2 VAL 47 - HE3 TRP 51 # SUP 1.98 Upper QG1 VAL 47 - HZ3 TRP 51 4.91 6 0.08 0.39 *+ + ++ + # peak 103 # SUP 0.65 QG2 VAL 47 - HZ3 TRP 51 # SUP 1.25 Upper HA1 GLY 58 - QG2 VAL 62 5.03 15 0.44 1.16 + ++ + ++++++++ +*+ # peak 139 # SUP 1.18 Upper HG3 GLU- 45 - QG2 VAL 62 4.50 6 0.07 0.31 + *+ +++ # peak 142 # SUP 1.87 HA1 GLY 58 - QG2 VAL 62 # SUP 1.18 Upper HN ARG+ 84 - QB ALA 103 3.85 7 0.13 0.69 + +++ + *+ # peak 165 # SUP 0.68 HE22 GLN 102 - QB ALA 103 # SUP 1.28 Upper HZ PHE 21 - QD1 LEU 43 4.84 13 0.26 0.94 + + ++ + + ++*++++ # peak 169 # SUP 1.86 QD PHE 21 - QD1 LEU 43 # SUP 2.94 Upper HA ASN 89 - QB ALA 103 4.13 19 0.61 0.96 ++++++++++++++++* ++ # peak 173 # SUP 6.17 Upper HA ASN 89 - QB ALA 103 4.22 17 0.36 0.62 ++++ *+++++++++++ + # peak 187 # SUP 6.17 QB ALA 103 - HA VAL 105 # SUP 1.15 Upper HA VAL 73 - HN VAL 94 3.82 17 0.59 1.09 ++++++++++ ++++ *++ # peak 287 # SUP 6.04 HA VAL 73 - HN VAL 105 # SUP 2.03 Upper HA ASN 89 - QG1 VAL 94 5.02 13 0.19 0.43 ++ + + + + + +*++++ # peak 294 # SUP 2.14 Upper HA VAL 73 - HB3 PRO 104 4.16 17 0.29 0.74 +++* ++++ ++ +++++++ # peak 301 # SUP 1.53 HA VAL 73 - HB3 GLU- 75 # SUP 2.16 HA VAL 73 - HG2 PRO 104 # SUP 1.93 Upper HA ASN 89 - QG1 VAL 94 4.71 14 0.27 0.49 +++ + + + * + ++++++ # peak 379 # SUP 2.14 QG1 VAL 94 - HB THR 95 # SUP 1.82 Upper HA VAL 73 - HA VAL 94 3.77 17 0.77 1.38 ++++++* +++ + ++++++ # peak 526 # SUP 4.11 HA ASN 89 - HA VAL 94 # SUP 1.97 Upper HB VAL 99 - QG2 ILE 100 3.87 13 0.23 0.80 + ++ +*+++ + + +++ # peak 781 # SUP 0.94 HB3 MET 97 - QG2 ILE 100 # SUP 0.31 QG2 ILE 100 - HB3 MET 126 # SUP 0.02 Upper HG LEU 74 - QG2 ILE 101 4.28 10 0.21 0.66 + + + ++*++++ # peak 789 # SUP 5.78 HB3 LEU 74 - QG2 ILE 101 # SUP 1.95 QG2 ILE 101 - QB ALA 103 # SUP 0.65 Upper HB3 ASP- 28 - QG2 ILE 29 4.87 6 0.07 0.50 ++ * ++ + # peak 865 # SUP 3.71 HB3 ASP- 28 - HG12 ILE 29 # SUP 4.91 Upper HA LEU 43 - HB ILE 68 5.16 15 0.46 0.90 + + +*++++++ ++ +++ # peak 941 # SUP 2.55 Upper HA2 GLY 26 - QG2 ILE 48 4.58 9 0.17 0.63 * +++ +++ + + # peak 952 # SUP 0.75 HA1 GLY 26 - QG2 ILE 48 # SUP 1.73 QG2 ILE 48 - HB THR 61 # SUP 0.25 Upper HA GLU- 56 - HA1 GLY 58 5.21 18 0.52 1.13 ++++++ +*+++++++ +++ # peak 972 # SUP 3.35 Upper HA SER 85 - HB2 PRO 86 4.01 18 0.42 0.53 ++++++ +*+++++++ +++ # peak 991 # SUP 4.26 HA SER 85 - HB3 PRO 86 # SUP 4.44 HA GLU- 56 - HA1 GLY 58 # SUP 3.35 Upper HA GLU- 18 - HA ASN 89 3.65 19 0.28 0.48 ++*++++ ++++++++++++ # peak 1014 # SUP 4.53 HA SER 85 - HA ASN 89 # SUP 2.59 HA SER 85 - HA PRO 86 # SUP 2.04 HA VAL 73 - HA GLU- 75 # SUP 2.14 HA GLU- 75 - HA ILE 101 # SUP 0.69 Upper HA GLU- 18 - HG LEU 74 4.54 15 0.45 1.13 ++++*++ ++ ++++++ # peak 1096 # SUP 2.96 HA GLU- 18 - QD1 ILE 68 # SUP 0.21 Upper HB2 PRO 59 - HA LYS+ 60 4.05 8 0.10 0.64 ++ ++ + +*+ # peak 1101 # SUP 2.87 HB3 PRO 59 - HA LYS+ 60 # SUP 2.51 Upper QD1 ILE 68 - HB2 HIS+ 98 5.17 7 0.10 0.39 + + * ++ ++ # peak 1113 # SUP 1.54 Upper QD1 ILE 19 - HB3 MET 97 3.65 12 0.33 1.19 * ++++ +++ + ++ + # peak 1114 # SUP 3.23 QD1 ILE 19 - HB VAL 99 # SUP 0.71 Upper HG LEU 74 - QD1 ILE 101 4.32 12 0.21 0.55 + ++ + ++++++* + # peak 1273 # SUP 5.02 HB3 LEU 74 - QD1 ILE 101 # SUP 1.75 Upper HD3 PRO 86 - HA ASN 89 3.95 11 0.13 0.45 + *+ +++++ ++ + # peak 1283 # SUP 3.78 HD2 PRO 86 - HA ASN 89 # SUP 3.03 Upper HD3 PRO 86 - HA ASN 89 3.90 18 0.32 0.70 +++*+++ +++++ ++++++ # peak 1287 # SUP 3.78 Upper HB3 LEU 67 - HB ILE 68 4.58 17 0.41 0.79 ++++++ +++ ++++++ *+ # peak 1365 # SUP 4.34 Upper HA2 GLY 26 - HA ILE 48 4.12 15 0.32 0.66 +*++++ ++++++ ++ + # peak 1389 # SUP 2.00 HA1 GLY 26 - HA ILE 48 # SUP 2.73 Upper HB2 LEU 17 - HB3 GLU- 18 3.96 7 0.09 0.44 *+ + ++ ++ # peak 1396 # SUP 3.47 Upper HB ILE 19 - HZ PHE 34 4.67 9 0.21 0.90 + ++++ + *+ + # peak 1514 # SUP 1.35 HB ILE 19 - QE PHE 34 # SUP 1.50 HB3 LEU 23 - HZ2 TRP 51 # SUP 1.49 Upper HA LEU 43 - HB ILE 68 5.46 7 0.08 0.45 ++ + ++ + * # peak 1679 # SUP 2.55 HA LYS+ 44 - HB ILE 68 # SUP 1.29 Upper HB2 LEU 43 - HB2 LEU 67 5.30 10 0.14 0.55 + + ++++++ +* # peak 1697 # SUP 1.93 HB3 LEU 43 - HB2 LEU 67 # SUP 2.49 Upper HB ILE 29 - HB ILE 48 4.66 14 0.28 0.81 +++ ++ +++ + *++++ # peak 1723 # SUP 2.40 Upper HG LEU 74 - HB ILE 100 5.34 12 0.54 1.67 ++ ++ +++ + +*++ # peak 1748 # SUP 4.23 Upper HG3 GLU- 64 - HA VAL 65 5.28 6 0.09 0.44 * ++ ++ + # peak 1802 # SUP 1.93 Upper HG2 GLU- 18 - HA ASN 89 5.04 15 0.37 0.91 ++++* + +++ ++++++ # peak 1818 # SUP 4.20 HG2 GLU- 18 - HA MET 97 # SUP 0.73 Upper HG3 GLU- 56 - HA1 GLY 58 3.88 10 0.18 0.67 * + ++ + + + +++ # peak 1820 # SUP 4.56 Upper HB3 LYS+ 20 - HG13 ILE 100 4.40 8 0.15 0.65 + + + + *+ + + # peak 1846 # SUP 3.83 HB2 LYS+ 20 - HG13 ILE 100 # SUP 3.83 Upper HG3 GLU- 45 - QG2 VAL 62 4.64 6 0.08 0.64 ++ ++ *+ # peak 1847 # SUP 1.87 HG2 GLU- 45 - QG2 VAL 62 # SUP 1.83 Upper HA VAL 73 - HB3 MET 97 5.25 18 0.64 2.16 ++*++ ++++++++++ +++ # peak 1912 # SUP 2.26 HB3 MET 97 - HA VAL 99 # SUP 1.52 Upper HB3 LYS+ 72 - HN VAL 94 4.49 6 0.11 0.44 + + * ++ + # peak 1924 # SUP 4.85 HB3 LYS+ 72 - HN VAL 105 # SUP 0.37 Upper HG LEU 74 - HG2 GLN 102 4.20 15 0.58 1.13 ++++ +*++ +++ ++++ # peak 1933 # SUP 2.77 Upper QD1 ILE 101 - HG2 MET 126 4.86 6 0.07 0.40 * + + + ++ # peak 1936 # SUP 1.69 QD1 ILE 101 - HG2 GLN 102 # SUP 1.12 QD1 ILE 101 - HG3 MET 126 # SUP 2.56 Upper HA ASN 89 - HG3 GLN 102 5.00 10 0.17 0.80 + +++ + ++ ++ * # peak 1940 # SUP 3.02 Upper HB VAL 87 - HB2 SER 88 4.59 7 0.12 0.44 + ++++ +* # peak 2031 # SUP 2.31 HB VAL 87 - HA ASN 89 # SUP 3.77 Upper HA ASN 89 - HB2 PRO 104 5.24 11 0.16 0.38 + ++ + +++*++ + # peak 2033 # SUP 4.70 Upper HA ASN 89 - HB3 PRO 104 4.13 9 0.16 0.65 + + * ++ + + ++ # peak 2066 # SUP 4.70 HA VAL 73 - HB3 PRO 104 # SUP 1.53 Upper HB3 GLU- 18 - HG LEU 74 4.61 6 0.11 0.81 ++ + ++ * # peak 2148 # SUP 3.04 Upper HA ASN 89 - HB3 GLN 102 3.86 10 0.11 0.31 ++ ++ +* + +++ # peak 2181 # SUP 4.77 Upper HB3 GLU- 107 - HB2 LYS+ 108 2.40 18 0.51 0.73 +++++ ++++++ ++++*++ # peak 2222 # SUP 1.98 HB3 GLU- 107 - HB3 GLU- 109 # SUP 0.49 Upper HD3 LYS+ 20 - HG13 ILE 100 4.67 9 0.12 0.59 + ++++ + * + + # peak 2266 # SUP 4.58 Upper HG2 GLU- 45 - HB2 GLU- 50 4.93 9 0.23 0.80 + ++ *++ +++ # peak 2315 # SUP 2.99 HG3 GLU- 45 - HB2 GLU- 50 # SUP 2.91 Upper HB3 GLU- 45 - HB2 GLU- 50 4.03 12 0.24 0.66 + +*++ +++ + + + + # peak 2325 # SUP 3.82 HB2 GLU- 45 - HB2 GLU- 50 # SUP 4.38 Upper HB2 LEU 67 - HG13 ILE 68 4.94 13 0.23 0.59 + ++*++ +++ + + + + # peak 2466 # SUP 3.55 HB2 LEU 67 - HG12 ILE 68 # SUP 3.31 HG13 ILE 68 - HB3 MET 97 # SUP 1.31 HG12 ILE 68 - HB3 MET 97 # SUP 1.32 Upper HG13 ILE 19 - HA ILE 68 5.29 6 0.10 0.49 + +* + ++ # peak 2485 # SUP 2.12 Upper HG12 ILE 19 - HB3 MET 97 4.27 15 0.49 1.37 +++++++ +*+ + ++ ++ # peak 2495 # SUP 2.64 HG12 ILE 19 - HB VAL 99 # SUP 0.55 Upper HG13 ILE 19 - HG13 ILE 68 3.72 7 0.09 0.47 + + + + *++ # peak 2498 # SUP 1.85 HG13 ILE 19 - HG LEU 74 # SUP 1.46 Upper QD2 LEU 67 - HB ILE 68 4.05 7 0.08 0.33 + + + + ++ * # peak 2526 # SUP 5.27 HG LEU 74 - HG12 ILE 100 # SUP 3.91 Upper QD1 LEU 74 - HG12 ILE 100 5.22 11 0.27 0.87 ++ +* + + + ++++ # peak 2531 # SUP 1.12 Upper HG LEU 74 - HB2 PRO 104 4.53 11 0.32 0.80 +++ ++ + ++*+ + # peak 2569 # SUP 5.81 HB VAL 73 - HG LEU 74 # SUP 3.01 Upper QD2 LEU 74 - HA ASN 89 4.78 7 0.14 0.46 ++ ++* + + # peak 2672 # SUP 1.50 QD2 LEU 74 - HD3 PRO 104 # SUP 1.37 Upper HA1 GLY 30 - HG3 PRO 31 4.63 11 0.26 0.80 ++ + ++ * ++ +++ # peak 2696 # SUP 2.67 Upper QD1 LEU 17 - HA ASN 89 4.46 9 0.10 0.29 +++ + +*++ + # peak 2720 # SUP 5.05 HA ASN 89 - QD1 LEU 90 # SUP 3.88 Upper HG2 LYS+ 20 - HG13 ILE 100 2.94 15 0.26 0.55 + * +++++++++ ++ ++ # peak 2783 # SUP 2.92 Upper QG1 VAL 99 - QG2 ILE 101 3.99 16 0.26 0.60 + ++ ++++*++++++ ++ # peak 3020 # SUP 1.22 QD1 ILE 68 - QG1 VAL 99 # SUP 0.65 HG LEU 74 - QG1 VAL 99 # SUP 1.15 Upper QG1 VAL 99 - QD1 ILE 101 4.07 12 0.36 1.02 + ++*++++++++ # peak 3024 # SUP 1.16 Upper HB3 GLU- 75 - QG2 ILE 101 4.07 11 0.17 0.53 ++ + +*+++++ + # peak 3304 # SUP 5.31 Upper QD1 ILE 19 - HB THR 95 5.50 6 0.12 0.67 + ++ + * + # peak 3308 # SUP 2.08 Upper HD3 LYS+ 20 - HB2 ASP- 28 5.50 15 0.22 0.79 + ++++ *+++++ ++++ # peak 3327 # SUP 1.83 HB3 LYS+ 20 - HB2 ASP- 28 # SUP 2.59 HB2 LYS+ 20 - HB2 ASP- 28 # SUP 2.56 Upper HD3 LYS+ 20 - HB3 ASP- 28 5.50 15 0.15 0.47 + + ++++ ++++* ++++ # peak 3329 # SUP 0.75 HB3 LYS+ 20 - HB3 ASP- 28 # SUP 1.86 HB2 LYS+ 20 - HB3 ASP- 28 # SUP 1.79 Upper HB2 LEU 67 - HB ILE 68 5.47 13 0.21 0.61 +* ++ + + +++ ++ ++ # peak 3333 # SUP 5.93 HB3 LYS+ 32 - HB ILE 68 # SUP 0.33 HD3 LYS+ 32 - HB ILE 68 # SUP 0.36 Upper QD2 LEU 23 - HA1 GLY 58 5.44 8 0.13 0.51 + * + ++ ++ + # peak 3394 # SUP 0.75 Upper QD2 LEU 17 - HA ASN 89 5.50 7 0.11 0.50 + ++ *+ + + # peak 3423 # SUP 4.63 Upper QE PHE 21 - QD2 LEU 67 5.50 12 0.25 1.20 +++++ + + ++ ++ * # peak 3484 # SUP 0.90 Upper HB2 GLU- 18 - HA ASN 89 5.50 17 0.41 0.80 +++* +++++ +++++++ + # peak 3517 # SUP 4.88 Upper HG3 LYS+ 20 - HB2 HIS+ 98 5.50 11 0.19 0.65 + *+ +++ +++++ # peak 3538 # SUP 1.44 HB3 LYS+ 20 - HB2 HIS+ 98 # SUP 2.69 HB2 LYS+ 20 - HB2 HIS+ 98 # SUP 2.62 HG13 ILE 19 - HB2 HIS+ 98 # SUP 1.55 Upper HG3 LYS+ 20 - HB3 HIS+ 98 5.50 7 0.09 0.51 + * + + + + + # peak 3542 # SUP 1.42 HB3 LYS+ 20 - HB3 HIS+ 98 # SUP 2.69 HB2 LYS+ 20 - HB3 HIS+ 98 # SUP 2.63 HG13 ILE 19 - HB3 HIS+ 98 # SUP 1.59 Upper HA LYS+ 44 - HB2 GLU- 45 5.17 16 0.20 0.41 *+ ++++++++ ++++++ # peak 3560 # SUP 4.25 HA LYS+ 44 - HB3 GLU- 45 # SUP 4.65 Upper HA ILE 48 - HB2 GLU- 50 5.50 12 0.27 1.62 ++ ++++ + *+++ + # peak 3562 # SUP 2.90 HA LYS+ 44 - HB2 GLU- 50 # SUP 2.50 Upper HA LYS+ 44 - HG3 GLU- 45 5.36 9 0.12 0.41 ++ *+ +++ + + # peak 3645 # SUP 3.71 HA LYS+ 44 - HG2 GLU- 45 # SUP 4.30 Upper HB3 PRO 31 - HA LYS+ 32 5.50 7 0.05 0.16 * ++ + + ++ # peak 3657 # SUP 2.49 Upper QE PHE 21 - HB ILE 68 5.50 6 0.11 0.66 + + + + + * # peak 3696 # SUP 3.58 Upper HD3 PRO 31 - HB2 LEU 43 5.50 9 0.17 0.75 + ++ ++ + * + + # peak 3726 # SUP 0.75 HD3 PRO 31 - HB3 LEU 43 # SUP 0.63 HA1 GLY 30 - HB2 LEU 43 # SUP 0.87 Upper HA ASN 89 - HD2 PRO 104 2.45 7 0.10 0.45 * ++ + + ++ # peak 3765 # SUP 4.77 Upper HN VAL 99 - QD1 ILE 100 5.50 8 0.17 0.48 * + +++ ++ + # peak 3785 # SUP 1.54 Upper QD1 ILE 68 - HB3 HIS+ 98 5.50 8 0.11 0.38 + + + +* + ++ # peak 3791 # SUP 1.54 HB3 PHE 34 - QD1 ILE 68 # SUP 0.23 Upper QD1 ILE 68 - HB3 MET 97 3.85 12 0.20 0.51 + + +++ + ++ ++*+ # peak 3797 # SUP 2.96 HB2 LEU 67 - QD1 ILE 68 # SUP 3.97 Upper QB ALA 103 - HN VAL 105 5.50 10 0.12 0.31 ++ + + +++ + +* # peak 3840 # SUP 1.51 HN VAL 94 - QB ALA 103 # SUP 0.79 QB ALA 103 - HN THR 106 # SUP 0.19 Upper HG LEU 74 - QG2 VAL 94 4.20 7 0.19 1.33 + + + ++ + * # peak 3853 # SUP 4.46 HG13 ILE 19 - QG2 VAL 94 # SUP 1.05 Upper QG2 VAL 94 - HG3 PRO 104 4.62 6 0.15 0.83 + + ++ * + # peak 3854 # SUP 1.14 HB2 GLU- 18 - QG2 VAL 94 # SUP 2.23 Upper QD1 LEU 74 - QE TYR 83 5.46 7 0.11 0.40 + + + +++ * # peak 3864 # SUP 3.47 Upper HB THR 61 - QG2 VAL 62 5.17 6 0.06 0.29 * + + + ++ # peak 3876 # SUP 3.90 Upper HA VAL 73 - HG3 PRO 104 5.05 11 0.16 0.57 + + *++ ++++ + + # peak 3884 # SUP 1.14 HA VAL 73 - HB3 GLU- 75 # SUP 2.16 HB2 GLU- 18 - HA VAL 73 # SUP 0.89 HA VAL 73 - HB VAL 105 # SUP 1.11 Upper QD1 ILE 19 - QE PHE 34 4.55 10 0.15 0.55 + + + ++ *+ + ++ # peak 318 # SUP 2.16 HG12 ILE 19 - QE PHE 34 # SUP 2.16 Upper HB2 LYS+ 78 - QE TYR 83 4.19 6 0.08 0.25 + * + ++ + # peak 479 # SUP 1.19 Upper HZ2 TRP 51 - HB3 LYS+ 55 5.18 14 0.30 0.96 +++++++++ *++ ++ # peak 527 # SUP 2.00 Upper QD TYR 83 - HG3 ARG+ 84 4.71 14 0.29 0.69 +*+ ++++ +++ ++ ++ # peak 551 # SUP 3.28 Upper QD2 LEU 74 - QD TYR 83 5.04 8 0.10 0.39 +* +++ + + + # peak 553 # SUP 2.00 Upper QG2 ILE 19 - QE PHE 34 4.86 13 0.32 0.90 + + ++*++++ ++++ # peak 561 # SUP 1.41 Upper HG3 LYS+ 20 - QE PHE 21 4.86 7 0.15 1.39 ++ ++ * + + # peak 570 # SUP 1.23 QE PHE 21 - QG2 THR 46 # SUP 0.02 Upper HN LYS+ 66 - HB2 LEU 67 4.53 10 0.38 1.50 ++ *++++ + + + # peak 25 # SUP 1.68 Upper HA ASN 89 - HN GLN 102 4.84 17 0.40 1.02 +++ *++++++++++++ + # peak 45 # SUP 0.02 HA GLU- 75 - HN GLN 102 # SUP 0.02 HA GLU- 18 - HN GLN 102 # SUP 0.02 HA VAL 73 - HN GLN 102 # SUP 0.02 Upper HB3 GLU- 75 - HN ILE 101 4.29 10 0.31 1.06 ++ +* + + ++++ # peak 51 # SUP 3.90 Upper HA VAL 73 - HN THR 95 4.24 13 0.26 0.63 ++++* + + + + + + ++ # peak 97 # SUP 5.93 HA ASN 89 - HN THR 95 # SUP 1.77 Upper HN ARG+ 22 - QG2 ILE 29 4.76 7 0.14 0.62 +++ + ++ * # peak 135 # SUP 3.27 HN ARG+ 22 - HG12 ILE 29 # SUP 3.48 Upper HB ILE 19 - HN THR 96 4.68 9 0.15 0.63 ++ ++ + ++* + # peak 162 # SUP 4.10 HG LEU 17 - HN THR 96 # SUP 1.03 Upper HA ILE 48 - HN TRP 51 3.79 15 0.36 0.76 +*+ ++ ++ +++ +++++ # peak 170 # SUP 2.12 HN TRP 51 - HD2 PRO 52 # SUP 3.06 Upper HA VAL 73 - HN THR 96 4.48 10 0.19 0.70 ++ ++ ++ ++ + * # peak 210 # SUP 3.72 HA LEU 17 - HN THR 96 # SUP 0.59 Upper HG2 GLU- 18 - HN THR 96 4.57 16 0.37 0.92 ++ ++*++++ + ++ ++++ # peak 211 # SUP 2.26 Upper HN GLU- 56 - HA1 GLY 58 4.56 9 0.22 1.02 ++ ++* + + ++ # peak 228 # SUP 2.29 Upper HN ALA 42 - HG LEU 43 3.57 9 0.09 0.37 ++ * +++ +++ # peak 233 # SUP 0.81 Upper HN GLU- 18 - HA ASN 89 4.84 12 0.20 0.65 + + +++ ++* ++++ # peak 246 # SUP 5.20 Upper QB ALA 91 - HN ALA 93 3.58 18 0.67 1.06 +++++++++ + +++++*++ # peak 290 # SUP 2.48 Upper HA ASN 89 - HN ALA 93 4.99 19 0.50 1.37 ++++++++++ ++++++*++ # peak 296 # SUP 1.83 Upper HN LYS+ 78 - HG3 LYS+ 78 4.42 6 0.06 0.29 + +++ +* # peak 301 # SUP 4.17 Upper HN LYS+ 78 - HG2 LYS+ 78 4.64 8 0.09 0.35 + + * +++ ++ # peak 303 # SUP 4.87 Upper HG2 LYS+ 20 - HN PHE 21 4.89 7 0.11 0.44 + * +++ + + # peak 317 # SUP 4.37 Upper HB3 ARG+ 53 - HN LYS+ 55 3.95 6 0.09 0.43 * ++ + ++ # peak 413 # SUP 1.82 Upper HN LYS+ 72 - HN THR 95 4.45 9 0.25 1.00 + + + + *+ + + + # peak 447 # SUP 2.30 Upper HB3 LEU 17 - HN LEU 90 3.65 12 0.27 0.71 + + + * +++++++ + # peak 491 # SUP 0.67 HN LEU 90 - HG3 LYS+ 110 # SUP 1.04 HN LEU 90 - HG2 LYS+ 110 # SUP 0.75 Upper HG LEU 74 - HN VAL 94 4.23 18 0.48 0.90 +++++ +++++* +++++++ # peak 506 # SUP 1.99 QB ALA 91 - HN VAL 94 # SUP 0.75 HG13 ILE 19 - HN VAL 94 # SUP 0.58 Upper HD3 LYS+ 72 - HN VAL 94 3.97 15 0.25 0.56 +++++++ + *+ +++++ # peak 510 # SUP 2.24 HB3 GLU- 18 - HN VAL 94 # SUP 1.06 HB VAL 73 - HN VAL 94 # SUP 2.59 Upper HG LEU 74 - HN VAL 94 4.64 9 0.08 0.33 + + + ++ * + ++ # peak 517 # SUP 1.99 QB ALA 91 - HN VAL 94 # SUP 0.75 HG13 ILE 19 - HN VAL 94 # SUP 0.58 HG LEU 74 - HN VAL 105 # SUP 2.18 Upper HA VAL 73 - HN VAL 94 3.30 20 0.76 1.09 +++++++++++++++++++* # peak 555 # SUP 6.04 HA VAL 73 - HN VAL 105 # SUP 2.03 HA ASN 89 - HN VAL 94 # SUP 2.21 HA ASN 89 - HN VAL 105 # SUP 2.72 Upper QD2 LEU 90 - HN LYS+ 110 3.81 6 0.07 0.32 + +* ++ + # peak 564 # SUP 0.92 Upper HA TYR 83 - HN SER 85 5.33 17 0.23 0.50 +++++ + ++ *++++++++ # peak 589 # SUP 1.30 HN SER 85 - HA ASN 89 # SUP 2.10 Upper HN LYS+ 81 - HG3 ARG+ 84 4.42 13 0.17 0.59 + +++++ ++ *+++ + # peak 707 # SUP 2.36 Upper HN THR 46 - HB2 GLU- 50 4.64 6 0.16 0.79 + + +++ * # peak 714 # SUP 1.79 Upper HN GLU- 50 - HG3 GLU- 50 4.00 12 0.27 0.60 + + + + *++++ +++ # peak 726 # SUP 4.15 Upper HN GLU- 64 - HN VAL 65 4.03 6 0.09 0.46 * + + +++ # peak 744 # SUP 4.19 Upper HN GLU- 45 - QG2 VAL 62 4.18 13 0.30 0.76 ++++ ++ + +++ + *+ # peak 750 # SUP 1.82 Upper HG LEU 43 - HN GLU- 45 4.66 17 0.33 0.74 *++++ ++++++ +++ +++ # peak 752 # SUP 1.52 HN GLU- 45 - HB3 LEU 67 # SUP 0.75 Upper HN LYS+ 44 - HB3 LEU 67 4.58 18 0.49 0.95 +++++*+ ++++ +++++++ # peak 780 # SUP 1.66 Upper HB2 LEU 23 - HN ASP- 25 4.79 8 0.09 0.52 + + * +++ + + # peak 802 # SUP 2.05 Upper HN THR 39 - HG LEU 43 4.31 12 0.13 0.31 + ++++* + +++++ # peak 807 # SUP 0.75 Upper HN THR 39 - HA VAL 40 4.83 9 0.12 0.51 + + ++ * + + ++ # peak 808 # SUP 1.05 Upper HN SER 27 - HA ILE 48 4.43 17 0.59 1.22 + *+ ++++ ++++++++++ # peak 817 # SUP 1.06 Upper HA2 GLY 26 - HN ASP- 28 3.65 19 0.49 1.04 +++++++++*+++++++++ # peak 824 # SUP 1.58 HA1 GLY 26 - HN ASP- 28 # SUP 2.24 Upper HN THR 38 - QD1 LEU 67 4.74 12 0.14 0.36 + + +++++ ++++ * # peak 864 # SUP 1.29 HN THR 38 - QG1 VAL 40 # SUP 1.22 Upper HN VAL 87 - HB2 SER 88 4.12 18 0.26 0.78 ++++++ ++*++++++ +++ # peak 871 # SUP 3.50 HN VAL 87 - HA ASN 89 # SUP 4.85 Upper HN GLU- 64 - HG2 GLU- 64 3.86 6 0.07 0.31 + ++ *+ + # peak 888 # SUP 3.24 HB VAL 62 - HN GLU- 64 # SUP 4.13 Upper HN GLU- 64 - HA VAL 65 4.73 9 0.11 0.40 + + + + ++ +* + # peak 892 # SUP 2.20 HA PRO 59 - HN GLU- 64 # SUP 0.32 HD3 PRO 59 - HN GLU- 64 # SUP 0.32 Upper HN SER 41 - HA ALA 42 4.60 20 0.34 0.55 +++*++++++++++++++++ # peak 934 # SUP 1.31 Upper HN ASN 57 - HA1 GLY 58 4.65 19 0.40 0.75 ++++*+++++++++++++ + # peak 942 # SUP 4.17 Upper HB3 LYS+ 55 - HN ASN 57 4.65 11 0.18 0.53 ++*++++ + + ++ # peak 945 # SUP 1.04 Upper HZ2 TRP 51 - HG3 LYS+ 55 4.19 13 0.30 0.80 ++++++ + + +++ *+ # peak 950 # SUP 2.00 Upper HD21 ASN 57 - HA1 GLY 58 4.19 7 0.06 0.27 ++ + + ++* # peak 960 # SUP 2.92 Upper HD22 ASN 57 - HA1 GLY 58 4.46 12 0.19 0.49 + + *++++++ +++ # peak 964 # SUP 2.92 Upper HB2 PRO 59 - HN THR 61 4.34 7 0.18 0.95 + + ++ + *+ # peak 1037 # SUP 3.26 HB3 PRO 59 - HN THR 61 # SUP 2.97 Upper HN THR 61 - HG2 GLU- 64 4.80 12 0.34 1.34 +++ + + ++ +++ +* # peak 1039 # SUP 0.44 HN THR 61 - HB VAL 62 # SUP 2.72 Upper HA1 GLY 58 - HN THR 61 5.16 6 0.10 0.47 ++ ++ *+ # peak 1042 # SUP 2.77 HN THR 61 - HG3 GLU- 64 # SUP 0.65 Upper QD1 ILE 48 - HN THR 61 4.82 12 0.21 0.75 ++ ++ +++ +++* + # peak 1044 # SUP 2.08 HG13 ILE 48 - HN THR 61 # SUP 0.75 Upper HN GLY 71 - QG2 VAL 94 4.21 15 0.49 1.34 +++ +++ +++ ++*++ + # peak 1074 # SUP 1.82 Upper HA SER 69 - HN GLY 71 5.50 11 0.18 0.56 + + + ++ +* ++++ # peak 1078 # SUP 1.42 Upper HD3 PRO 31 - HN LYS+ 32 5.11 11 0.17 0.29 ++ + ++ * ++ +++ # peak 1102 # SUP 2.79 HA1 GLY 30 - HN LYS+ 32 # SUP 2.50 Upper HN PHE 21 - HB ILE 29 5.01 10 0.43 1.46 + ++ *+ +++ + + # peak 1144 # SUP 0.02 HN PHE 21 - HB2 LEU 23 # SUP 0.02 HG2 GLU- 18 - HN PHE 21 # SUP 0.02 Upper HN LYS+ 20 - HA2 GLY 30 4.72 13 0.30 0.86 + * ++++ +++ ++ + + # peak 1163 # SUP 1.71 Upper HN VAL 47 - HA ILE 48 4.82 19 0.31 0.63 +*+++++++++++++++++ # peak 1170 # SUP 4.79 Upper HG LEU 74 - HE21 GLN 102 5.50 8 0.21 1.00 + + + +++ * + # peak 1222 # SUP 3.71 Upper HG LEU 74 - HE22 GLN 102 5.50 6 0.08 0.43 ++ * ++ + # peak 1223 # SUP 4.30 Angle PSI LEU 17 116.00 146.00 7 3.11 9.67 + * ++ ++ + Angle PHI ILE 19 239.00 273.00 7 4.41 14.68 + *++++ + Angle PSI ILE 19 124.00 144.00 10 6.28 17.78 + + + + * + + +++ Angle PHI LYS+ 20 204.00 242.00 16 11.59 25.03 + + +++++ ++ ++++*++ Angle PSI LYS+ 20 128.00 162.00 10 5.20 16.41 + + *+ + + ++ ++ Angle PSI PHE 21 106.00 132.00 11 5.76 17.71 ++++ + + ++++ * Angle PSI ASP- 25 359.00 25.00 6 2.88 7.43 ++ + * + + Angle PHI ASP- 28 210.00 256.00 7 3.22 9.88 + + ++* ++ Angle PSI ASP- 28 127.00 157.00 7 4.84 14.28 + + + + + * + Angle PHI ILE 29 214.00 268.00 6 3.28 14.31 + + + + + * Angle PSI ILE 29 109.00 149.00 6 3.37 14.50 + + + ++* Angle PSI PRO 31 128.00 150.00 9 5.53 18.36 + +++ ++ + + * Angle PSI LYS+ 32 137.00 157.00 16 9.22 20.27 + + ++++*+++ ++ ++++ Angle PHI ALA 33 246.00 278.00 16 8.87 15.70 * + ++++++++ ++ ++++ Angle PHI VAL 40 282.00 302.00 6 4.23 7.53 + * + ++ + Angle PHI SER 41 281.00 301.00 12 5.67 11.35 + +++ *+++ ++++ Angle PSI ALA 42 314.00 334.00 11 4.75 14.17 + ++ ++++ ++* + Angle PHI LEU 43 283.00 303.00 6 3.58 15.50 + + ++ + * Angle PSI LEU 43 314.00 338.00 7 3.88 12.23 +*+ + ++ + Angle PHI LYS+ 44 263.00 301.00 6 3.43 14.74 + ++ + * + Angle PHI GLU- 45 283.00 303.00 11 6.91 14.82 +++* ++ + + + ++ Angle PHI THR 46 286.00 306.00 14 8.03 15.57 + ++ ++++++ ++*++ Angle PHI VAL 47 286.00 306.00 16 11.61 36.20 + ++++ +++++++ + ++* Angle PSI VAL 47 304.00 324.00 19 14.60 32.34 ++++++*++++++++++++ Angle PHI ILE 48 291.00 311.00 14 10.49 27.80 ++++ ++ + +++++ *+ Angle PSI ILE 48 308.00 328.00 16 9.23 17.85 ++++++ +++ ++*+++ + Angle PSI TRP 51 110.00 138.00 15 11.66 29.46 +++ ++++++++ +* ++ Angle PHI ARG+ 53 285.00 305.00 8 5.72 30.41 + +++* ++ + Angle PSI ARG+ 53 314.00 334.00 20 19.11 40.83 +++++++++++++++++++* Angle PHI GLU- 54 256.00 286.00 17 12.43 29.64 +++++++++ ++ +++++ * Angle PSI GLU- 54 331.00 13.00 9 6.78 24.22 + ++ ++ *+ + + Angle PHI THR 61 232.00 276.00 12 7.03 15.14 ++ + ++ +* ++ + ++ Angle PSI THR 61 147.00 175.00 12 7.97 24.25 + +++ ++ + *++++ Angle PHI VAL 62 289.00 309.00 13 7.61 17.13 +++*+ ++ + + ++ + + Angle PSI VAL 65 92.00 130.00 13 6.98 17.83 ++++++++*++++ Angle PHI LYS+ 66 235.00 281.00 11 6.09 17.29 + ++ + ++ *++++ Angle PHI LEU 67 223.00 259.00 7 3.54 8.18 ++ + +*++ Angle PSI LEU 67 135.00 155.00 16 10.48 20.69 +++++++++++ + + +*+ Angle PHI ILE 68 227.00 253.00 13 10.38 33.59 ++ ++ +++ + ++++* Angle PSI LYS+ 72 116.00 150.00 9 5.70 19.79 + + + + * +++ + Angle PHI VAL 73 244.00 278.00 12 7.46 18.92 +++ +++ ++ + + * + Angle PSI VAL 73 107.00 137.00 12 6.26 11.18 ++ ++++ + *++ + + Angle PHI LEU 90 254.00 298.00 11 7.90 16.83 ++ ++ ++ ++*+ + Angle PSI LEU 90 119.00 151.00 6 3.51 12.79 + + ++* + Angle PHI ALA 93 251.00 297.00 19 14.79 26.03 +++++ +++++++++++*++ Angle PHI VAL 94 245.00 279.00 6 6.78 34.95 + * ++++ Angle PSI VAL 94 119.00 147.00 17 12.92 26.70 +++++++++ +*++++++ Angle PSI THR 95 113.00 139.00 17 17.18 40.02 +++++++ ++ ++ ++*+++ Angle PHI THR 96 246.00 294.00 13 10.87 43.24 +++++++++ + *+ + Angle PSI THR 96 116.00 146.00 17 19.28 54.84 ++ ++++ +++++++ *+++ Angle PHI MET 97 248.00 292.00 17 21.76 61.83 ++ ++++++ ++++ +*+++ Angle PSI MET 97 120.00 166.00 19 24.82 46.36 ++++ ++++++++++*++++ Angle PHI HIS+ 98 248.00 288.00 19 23.29 39.92 ++*+++++++++++++ +++ Angle PSI HIS+ 98 121.00 149.00 20 35.96 66.53 ++++++++++++++++*+++ Angle PHI VAL 99 242.00 268.00 20 35.45 57.35 ++++++++++++++*+++++ Angle PSI VAL 99 121.00 143.00 6 5.27 31.41 * + + ++ + Angle PHI ILE 100 227.00 273.00 12 7.57 19.46 +++ + ++*+ +++ + Angle PSI ILE 100 113.00 143.00 20 18.12 26.95 +++++++*++++++++++++ Angle PHI ILE 101 252.00 274.00 14 9.60 19.76 +* + ++++ + +++ ++ + Angle PSI ILE 101 107.00 131.00 9 7.47 25.93 *+ + +++ +++ Angle PHI GLN 102 231.00 287.00 11 6.71 17.97 +* ++ + ++ + + ++ 162 violated distance constraints. 61 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 3.75 +/- 0.97 A (2.33..5.42 A) Average heavy atom RMSD to mean : 4.38 +/- 1.04 A (2.87..6.39 A)