Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 62.46 83 62.0 1.78 52 43.4 0.61 49 661.5 36.15 2 62.67 74 58.6 1.29 46 39.9 0.65 50 739.5 28.83 3 65.24 83 62.0 1.34 63 48.1 0.50 49 696.5 33.62 4 66.43 75 57.2 1.32 77 52.7 0.57 54 690.4 25.94 5 67.31 85 63.5 1.21 50 41.7 0.54 48 720.3 33.17 6 69.20 86 65.8 1.77 54 46.1 0.51 46 652.2 29.57 7 70.66 84 61.9 1.35 61 46.1 0.50 50 780.1 38.96 8 71.68 96 66.3 1.55 70 48.6 0.53 41 652.6 40.63 9 75.55 85 67.8 1.43 63 46.8 0.54 53 759.3 38.34 10 76.63 86 67.3 1.54 68 51.9 0.70 52 669.8 23.94 11 80.36 82 64.9 1.53 74 52.2 0.91 41 710.4 32.28 12 86.44 94 68.6 1.60 79 53.1 0.54 56 804.9 55.31 13 86.45 100 74.6 1.67 88 54.8 0.68 50 752.2 32.80 14 87.32 99 75.4 1.63 86 60.4 0.47 52 750.7 38.75 15 87.98 90 67.3 1.65 89 59.6 0.70 47 714.6 43.64 16 88.35 91 72.9 1.68 73 56.0 0.54 49 740.1 38.26 17 88.36 92 70.5 1.88 65 51.5 0.69 46 820.7 43.11 18 90.34 109 77.5 1.64 77 54.3 0.58 44 698.2 47.40 19 90.76 95 72.8 1.43 76 55.4 0.70 59 843.6 40.32 20 93.78 91 74.0 1.74 84 59.1 0.62 50 769.3 30.07 Ave 78.40 89 67.5 1.55 70 51.1 0.60 49 731.3 36.55 +/- 10.43 8 5.6 0.18 13 5.7 0.10 4 53.6 7.37 Min 62.46 74 57.2 1.21 46 39.9 0.47 41 652.2 23.94 Max 93.78 109 77.5 1.88 89 60.4 0.91 59 843.6 55.31 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 HE22 GLN 102 - QB ALA 103 3.76 11 0.36 1.12 + ++ *+ ++ + +++ # peak 165 # SUP 1.29 HN ARG+ 84 - QB ALA 103 # SUP 0.53 Upper HZ PHE 21 - QD1 LEU 43 4.72 6 0.23 1.02 + +++ +* # peak 169 # SUP 1.93 QD PHE 21 - QD1 LEU 43 # SUP 3.05 Upper HA ASN 89 - QB ALA 103 4.12 8 0.24 0.68 + ++ * ++ + + # peak 187 # SUP 5.98 QB ALA 103 - HA VAL 105 # SUP 1.74 Upper HA VAL 73 - HB3 PRO 104 4.06 13 0.57 1.63 +++ +++++ +* ++ + # peak 301 # SUP 0.75 HA VAL 73 - HB3 GLU- 75 # SUP 1.86 HA VAL 73 - HG2 GLN 102 # SUP 1.00 HA VAL 73 - HG2 PRO 104 # SUP 1.43 Upper QG2 VAL 87 - HA ASN 89 4.60 10 0.36 0.97 +*+ +++ +++ + # peak 372 # SUP 5.27 HA ASN 89 - QG2 VAL 105 # SUP 2.83 HA VAL 73 - QG2 VAL 105 # SUP 0.46 Upper HA VAL 73 - HG LEU 74 4.01 17 0.62 1.37 ++++++ ++*++ +++ +++ # peak 425 # SUP 5.23 QD1 ILE 68 - HA VAL 73 # SUP 0.54 HA VAL 73 - QG2 ILE 101 # SUP 1.25 Upper QB ALA 33 - QG1 VAL 40 4.47 6 0.19 0.63 + + + + +* # peak 579 # SUP 0.56 QB ALA 33 - QD1 LEU 90 # SUP 0.02 Upper HA ASN 89 - QB ALA 103 3.60 16 0.82 1.47 +++++ +++++*+++++ # peak 719 # SUP 5.98 Upper HG3 PRO 86 - HB3 SER 88 4.78 6 0.22 0.85 + + + * + + # peak 726 # SUP 1.85 Upper HA LEU 43 - HB ILE 68 5.03 16 0.48 0.81 + ++++*++ +++++ +++ # peak 941 # SUP 2.49 Upper HA GLU- 56 - HA1 GLY 58 5.08 15 0.62 1.16 ++ +++++++ + *++ ++ # peak 972 # SUP 3.29 Upper HA SER 85 - HB2 PRO 86 3.91 15 0.47 0.65 ++ +++++++ * +++ ++ # peak 991 # SUP 3.50 HA SER 85 - HB3 PRO 86 # SUP 4.51 HA GLU- 56 - HA1 GLY 58 # SUP 3.29 Upper HA GLU- 18 - HG LEU 74 4.43 7 0.38 1.55 ++ + ++* + # peak 1096 # SUP 4.23 HA GLU- 18 - QD1 ILE 68 # SUP 0.23 HA GLU- 18 - QG2 ILE 101 # SUP 0.60 Upper HB2 PRO 59 - HA LYS+ 60 3.94 6 0.24 0.92 + *+ +++ # peak 1101 # SUP 2.64 HA LYS+ 60 - HB2 LYS+ 66 # SUP 0.94 HB3 PRO 59 - HA LYS+ 60 # SUP 2.29 Upper HA LYS+ 44 - QD1 ILE 68 5.08 14 0.48 0.95 ++ ++ ++*+ +++ ++ + # peak 1112 # SUP 1.77 QD1 ILE 68 - HA VAL 73 # SUP 0.54 QD1 ILE 68 - HA ASN 89 # SUP 0.48 Upper QD1 ILE 48 - HN THR 61 4.88 6 0.16 0.96 + ++ + + * # peak 1129 # SUP 1.90 Upper QD1 ILE 48 - HA THR 61 4.70 6 0.18 0.96 ++ +* + + # peak 1132 # SUP 2.20 HA2 GLY 30 - QD1 ILE 48 # SUP 0.22 Upper QD1 ILE 101 - HA GLN 102 4.39 18 0.77 1.06 + +++++* +++++++++++ # peak 1262 # SUP 3.96 HA HIS+ 98 - QD1 ILE 101 # SUP 0.99 Upper HD3 PRO 86 - HA ASN 89 3.80 16 0.42 0.75 ++ ++++++ +++*+ +++ # peak 1287 # SUP 2.78 Upper HA ASN 89 - HD3 PRO 104 3.28 14 0.56 1.37 ++++ +++ +++ + * ++ # peak 1325 # SUP 5.06 Upper HB3 LEU 67 - HB ILE 68 4.47 16 0.51 1.18 ++ + ++++++ + +++++* # peak 1365 # SUP 4.36 Upper HA2 GLY 26 - HA ILE 48 4.01 9 0.35 0.72 +* ++++++ + # peak 1389 # SUP 2.00 HA1 GLY 26 - HA ILE 48 # SUP 2.71 Upper HB2 LEU 17 - HB3 GLU- 18 3.86 13 0.39 0.89 ++++ ++*+ + + + ++ # peak 1396 # SUP 3.94 Upper HG3 LYS+ 44 - HA1 GLY 58 5.03 14 0.46 0.97 + ++ +++*+ + ++ + ++ # peak 1443 # SUP 0.66 Upper HB3 LYS+ 44 - HA2 GLY 58 4.87 12 0.46 1.04 ++++ + ++ *+ +++ # peak 1470 # SUP 0.66 HB3 LYS+ 44 - HA1 GLY 58 # SUP 0.75 HA1 GLY 58 - HB3 LYS+ 63 # SUP 0.42 HA2 GLY 58 - HB3 LYS+ 63 # SUP 0.29 Upper HB ILE 19 - QE PHE 34 4.55 9 0.34 1.18 + + +++ *++ + # peak 1514 # SUP 2.50 HB ILE 19 - HZ PHE 34 # SUP 1.67 HB ILE 19 - QD PHE 34 # SUP 2.84 HB3 LEU 23 - HZ2 TRP 51 # SUP 1.50 Upper HE3 LYS+ 20 - HG LEU 74 4.41 10 0.34 0.80 + * ++++ + +++ # peak 1668 # SUP 2.52 HE3 LYS+ 20 - QG2 ILE 29 # SUP 0.55 HE3 LYS+ 20 - HG12 ILE 68 # SUP 1.29 HE3 LYS+ 20 - HG12 ILE 29 # SUP 0.32 Upper HB VAL 62 - HG3 GLU- 64 4.03 16 0.74 1.44 + ++++++++*+++ +++ # peak 1805 # SUP 1.51 Upper HG2 GLU- 18 - HA ASN 89 4.92 7 0.28 1.21 * + ++++ + # peak 1818 # SUP 6.20 Upper HG3 GLU- 56 - HA1 GLY 58 3.78 7 0.27 1.04 +* + + + ++ # peak 1820 # SUP 4.56 Upper HB3 PRO 31 - HA ILE 68 4.89 8 0.19 0.75 + +++ ++ *+ # peak 1893 # SUP 2.17 Upper HA VAL 73 - HB3 MET 97 5.12 19 0.61 0.99 +++*+++++++++++ ++++ # peak 1912 # SUP 0.81 HB3 MET 97 - HA VAL 99 # SUP 0.69 Upper HB3 LYS+ 72 - HA VAL 73 4.41 9 0.28 0.57 + +++ +* +++ # peak 1913 # SUP 3.75 HA LYS+ 60 - HB2 LYS+ 66 # SUP 0.94 Upper HA ASN 89 - HG2 GLN 102 5.05 7 0.20 0.73 +* + ++ + + # peak 1927 # SUP 2.92 Upper HB3 LYS+ 72 - QG1 VAL 94 4.04 15 0.49 1.64 ++++ +++++ +++ + * + # peak 1934 # SUP 3.91 HB3 LYS+ 72 - HG LEU 74 # SUP 2.48 Upper HG2 PRO 112 - HB2 LYS+ 113 3.51 16 0.40 0.63 + +++ +++*+++ +++++ # peak 1949 # SUP 1.73 Upper HB VAL 87 - HB2 SER 88 4.48 8 0.24 0.61 + + +*++ + + # peak 2031 # SUP 2.75 HB VAL 87 - HA ASN 89 # SUP 3.23 Upper HA ASN 89 - HB2 PRO 104 5.11 6 0.27 1.20 + + + + + * # peak 2033 # SUP 6.27 Upper HA ASN 89 - HB3 PRO 104 4.03 8 0.29 0.88 ++ + ++ ++ * # peak 2066 # SUP 5.18 HA VAL 73 - HB3 PRO 104 # SUP 0.75 HA SER 88 - HB3 PRO 104 # SUP 0.75 Upper HN ASN 89 - HB3 GLN 102 4.45 8 0.36 1.11 ++++ ++ * + # peak 2173 # SUP 0.98 Upper HB3 GLU- 107 - HB2 LYS+ 108 2.40 18 0.60 0.83 +++++++ ++ ++++*++++ # peak 2222 # SUP 2.26 HB3 GLU- 107 - HB3 GLU- 109 # SUP 0.80 Upper HG2 GLU- 45 - HB2 GLU- 50 4.81 14 0.43 0.83 + ++++++ ++ ++++* # peak 2315 # SUP 2.84 HG3 GLU- 45 - HB2 GLU- 50 # SUP 2.61 HB2 GLU- 50 - HA1 GLY 58 # SUP 0.02 Upper HB2 GLU- 45 - HB2 GLU- 50 3.93 13 0.47 1.32 + +++ +*++ ++ + ++ # peak 2325 # SUP 3.69 HB3 GLU- 45 - HB2 GLU- 50 # SUP 4.45 Upper HG12 ILE 19 - HB3 MET 97 4.16 10 0.37 1.44 + + ++ + ++ *+ + # peak 2495 # SUP 0.80 HG12 ILE 19 - HB VAL 99 # SUP 0.16 Upper QD1 LEU 74 - HG12 ILE 100 5.09 10 0.42 1.37 + +++ + * ++ + + # peak 2531 # SUP 0.99 QD2 LEU 67 - QD1 LEU 74 # SUP 0.02 Upper HB3 LYS+ 72 - HG LEU 74 4.42 11 0.41 1.09 + +++ +++++ * + # peak 2569 # SUP 2.48 HB VAL 73 - HG LEU 74 # SUP 3.02 HG LEU 90 - HB2 PRO 104 # SUP 0.75 HG LEU 74 - HB2 PRO 104 # SUP 0.75 Upper HG LEU 74 - HB ILE 100 4.18 6 0.26 1.24 ++ + * + + # peak 2572 # SUP 4.91 HG LEU 74 - HG12 ILE 101 # SUP 5.67 HG LEU 74 - HB3 MET 97 # SUP 1.19 Upper HG LEU 74 - QD1 ILE 101 4.59 7 0.29 0.90 + + + ++ + * # peak 2585 # SUP 4.87 Upper QD2 LEU 74 - HA ASN 89 4.23 13 0.49 1.19 +++++ * ++++++ + # peak 2673 # SUP 1.75 Upper QD2 LEU 74 - HB ILE 100 3.60 6 0.22 0.84 +*++ + + # peak 2676 # SUP 0.75 QD2 LEU 74 - HG12 ILE 101 # SUP 1.70 QD2 LEU 74 - HB3 MET 97 # SUP 1.17 Upper HA1 GLY 30 - HG3 PRO 31 4.51 6 0.33 1.35 +* + + ++ # peak 2696 # SUP 2.82 HG3 PRO 31 - HB3 SER 69 # SUP 0.24 Upper QD1 LEU 17 - HA ASN 89 4.35 6 0.19 0.51 + +* + + + # peak 2720 # SUP 5.62 HA ASN 89 - QD1 LEU 90 # SUP 4.82 Upper HG2 LYS+ 20 - HG13 ILE 100 2.87 13 0.44 1.47 + +++ +++++ * +++ # peak 2783 # SUP 2.58 HG2 LYS+ 20 - HG LEU 74 # SUP 3.15 Upper QD1 ILE 48 - HA VAL 62 4.53 7 0.21 0.83 *+ + ++ + + # peak 2813 # SUP 4.42 Upper HD3 LYS+ 20 - HB2 ASP- 28 5.37 7 0.26 1.07 * ++ + +++ # peak 3327 # SUP 2.82 HB2 LYS+ 20 - HB2 ASP- 28 # SUP 1.94 HB3 LYS+ 20 - HB2 ASP- 28 # SUP 2.89 Upper HG2 LYS+ 20 - HB3 ASP- 28 5.50 7 0.27 0.84 +++* + + + # peak 3330 # SUP 2.69 HB3 ASP- 28 - QG1 VAL 99 # SUP 0.39 HB3 ASP- 28 - HG13 ILE 100 # SUP 0.09 Upper HB2 LEU 67 - HB ILE 68 5.33 9 0.26 0.65 + +++ ++ +* + # peak 3333 # SUP 6.39 HB3 LYS+ 32 - HB ILE 68 # SUP 0.44 HD3 LYS+ 32 - HB ILE 68 # SUP 0.09 Upper HA1 GLY 30 - HG3 LYS+ 32 5.50 9 0.26 1.07 + + + + ++ ++* # peak 3456 # SUP 1.01 HD3 PRO 31 - HG3 LYS+ 32 # SUP 3.30 Upper HA1 GLY 30 - HG2 LYS+ 32 5.50 10 0.26 0.88 + ++* ++ + +++ # peak 3457 # SUP 1.01 HD3 PRO 31 - HG2 LYS+ 32 # SUP 3.12 Upper HG12 ILE 19 - HB THR 95 5.50 8 0.32 1.26 + ++ + +*++ # peak 3470 # SUP 0.65 HG12 ILE 19 - HA ASN 89 # SUP 3.26 Upper QE PHE 21 - QD2 LEU 67 5.50 8 0.25 0.94 + + * ++ + + + # peak 3484 # SUP 1.41 Upper HG13 ILE 19 - HN ILE 68 5.25 12 0.40 1.14 + ++++ + +++++* # peak 3489 # SUP 2.48 Upper HA LYS+ 44 - HG3 GLU- 45 5.23 8 0.26 0.72 + ++++ + +* # peak 3645 # SUP 3.61 HA LYS+ 44 - HG2 GLU- 45 # SUP 4.32 Upper HA ASN 89 - HD2 PRO 104 2.40 11 0.38 1.17 + +++ +++++* + # peak 3765 # SUP 5.06 Upper QD1 ILE 19 - HB3 PHE 34 5.50 12 0.44 1.26 ++++ ++ + +++* + # peak 3792 # SUP 1.24 QD1 ILE 19 - HA ASN 89 # SUP 3.69 QD1 ILE 19 - HD3 PRO 35 # SUP 0.77 HB3 PHE 34 - QD1 ILE 68 # SUP 0.15 Upper HB2 LEU 67 - QD1 ILE 68 3.75 11 0.41 0.98 + + ++* + + + +++ # peak 3797 # SUP 4.49 QD1 ILE 68 - HB3 MET 97 # SUP 1.45 HD3 LYS+ 32 - QD1 ILE 68 # SUP 0.66 Upper HD3 PRO 31 - QD1 LEU 43 5.50 12 0.28 0.85 + ++++ ++++ +*+ # peak 3830 # SUP 2.01 HA1 GLY 30 - QD1 LEU 43 # SUP 0.74 QD1 LEU 43 - HA VAL 62 # SUP 1.03 Upper HB2 GLU- 18 - QG1 VAL 94 3.89 10 0.29 0.93 ++ + + ++++*+ # peak 3849 # SUP 1.37 QG1 VAL 94 - HG3 PRO 104 # SUP 0.44 HB3 GLU- 75 - QG1 VAL 94 # SUP 0.95 Upper HB2 GLU- 18 - QG2 VAL 94 4.51 10 0.33 0.86 ++ ++ + ++* ++ # peak 3854 # SUP 1.39 QG2 VAL 94 - HG3 PRO 104 # SUP 0.41 HB3 GLU- 75 - QG2 VAL 94 # SUP 1.50 Upper QD1 ILE 19 - QE PHE 34 4.51 6 0.20 0.65 + ++ + +* # peak 318 # SUP 2.93 HG12 ILE 19 - QE PHE 34 # SUP 2.17 Upper QG1 VAL 47 - HE3 TRP 51 4.08 11 0.44 1.43 ++ + + + *+ + ++ + # peak 380 # SUP 2.29 QG2 VAL 47 - HE3 TRP 51 # SUP 1.75 Upper HZ2 TRP 51 - HB3 LYS+ 55 5.14 7 0.17 0.44 + + + * ++ + # peak 527 # SUP 1.99 HN ILE 48 - HB3 LYS+ 55 # SUP 1.12 Upper QE TYR 83 - HA ASN 89 5.00 6 0.13 0.53 + + + ++ * # peak 547 # SUP 0.21 HA TYR 83 - QE TYR 83 # SUP 0.02 Upper QD1 LEU 74 - QD TYR 83 4.89 8 0.25 0.95 + +++* + + + # peak 554 # SUP 2.84 Upper QG2 ILE 19 - QD PHE 34 5.12 11 0.25 0.62 +++++ + + ++ * + # peak 563 # SUP 1.81 Upper HG3 LYS+ 20 - QE PHE 21 4.82 7 0.29 0.78 + * ++ + ++ # peak 570 # SUP 1.67 QE PHE 21 - HG LEU 74 # SUP 1.13 QE PHE 21 - QB ALA 103 # SUP 0.02 QE PHE 21 - QG2 THR 46 # SUP 0.02 Upper HB3 GLU- 75 - HN ILE 101 4.10 17 0.60 1.68 +++++++++ ++++ * +++ # peak 51 # SUP 3.29 Upper HN ARG+ 22 - HN ASP- 28 4.94 15 0.53 1.74 +++ + +++++ +++++ * # peak 138 # SUP 0.62 HN ARG+ 22 - HN VAL 99 # SUP 1.08 Upper HN LEU 17 - HB2 GLU- 18 5.14 11 0.37 0.94 + ++ ++ + +*++ + # peak 168 # SUP 3.88 Upper HA ILE 48 - HN TRP 51 3.63 8 0.26 0.78 ++ + ++ + *+ # peak 170 # SUP 2.32 HN TRP 51 - HD2 PRO 52 # SUP 3.06 Upper HG12 ILE 19 - HN HIS+ 98 5.50 6 0.20 0.76 + + ++ * + # peak 184 # SUP 1.76 QD1 ILE 19 - HN HIS+ 98 # SUP 0.23 QG2 VAL 94 - HN HIS+ 98 # SUP 0.23 Upper HN THR 96 - HB3 MET 97 5.05 16 0.59 1.43 +++++++ +++ ++ *+ ++ # peak 191 # SUP 2.55 Upper HN LEU 17 - HA ASN 89 3.80 13 0.52 1.24 ++++* + + + + ++++ # peak 207 # SUP 5.87 Upper HN LEU 17 - HG LEU 74 4.68 9 0.24 0.66 +++ * + + + ++ # peak 213 # SUP 3.40 HN LEU 17 - QG2 VAL 73 # SUP 0.87 HN LEU 17 - QG2 VAL 87 # SUP 0.16 HG13 ILE 68 - HN THR 96 # SUP 0.63 Upper HN GLU- 56 - HA1 GLY 58 4.37 10 0.47 1.32 ++*+++ + + + + # peak 228 # SUP 2.25 Upper HN ALA 42 - HG LEU 43 3.42 7 0.20 0.61 + +++ + * + # peak 233 # SUP 0.81 Upper HN GLU- 18 - HA ASN 89 4.63 16 0.65 1.50 ++++++++ +++++++ * # peak 246 # SUP 7.35 Upper HA VAL 73 - HN ALA 93 3.90 18 0.66 0.97 ++++++++++ +++ ++*++ # peak 291 # SUP 2.37 HA LEU 90 - HN ALA 93 # SUP 1.41 HA ASN 89 - HN ALA 93 # SUP 0.85 Upper HN SER 69 - HN LYS+ 72 4.26 7 0.36 1.53 + *++ + ++ # peak 447 # SUP 0.25 HN LYS+ 72 - HN THR 95 # SUP 2.18 Upper QB ALA 91 - HN VAL 94 4.05 17 0.49 0.94 ++*++++++++ +++ +++ # peak 506 # SUP 1.02 HG13 ILE 19 - HN VAL 94 # SUP 0.60 HG LEU 74 - HN VAL 94 # SUP 1.73 Upper HA VAL 73 - HN VAL 94 3.15 6 0.30 1.35 + *++++ # peak 507 # SUP 6.31 Upper HN VAL 99 - QD1 ILE 101 5.08 9 0.37 1.29 * + + ++++ ++ # peak 541 # SUP 0.73 QD1 LEU 23 - HN VAL 99 # SUP 0.52 Upper HN SER 85 - HA ASN 89 5.10 16 0.51 0.92 ++++ +++ ++ +++*+ ++ # peak 589 # SUP 2.18 HA TYR 83 - HN SER 85 # SUP 1.30 Upper HN LYS+ 81 - HG3 ARG+ 84 4.23 9 0.32 0.82 *++ + + + + + + # peak 707 # SUP 2.30 Upper HG3 LYS+ 78 - HN LYS+ 81 3.54 6 0.26 0.91 * +++ + + # peak 718 # SUP 3.64 HN THR 106 - HG2 LYS+ 110 # SUP 0.65 HN THR 106 - HG3 LYS+ 110 # SUP 0.57 Upper HN GLU- 50 - HG3 GLU- 50 3.83 6 0.23 0.69 + + ++ * + # peak 726 # SUP 4.15 Upper HG LEU 43 - HN GLU- 45 4.46 16 0.57 1.01 + +++++ ++++*+ +++ + # peak 752 # SUP 1.56 HN GLU- 45 - HB3 LEU 67 # SUP 0.75 Upper HN LYS+ 44 - HG3 LYS+ 44 4.19 7 0.24 0.44 + ++ + * + + # peak 775 # SUP 2.96 Upper HN LYS+ 44 - HB3 LEU 67 4.38 14 0.50 1.40 +++ + +++ *+ +++++ # peak 780 # SUP 1.93 Upper HN THR 39 - HG LEU 43 4.13 6 0.24 1.06 + *+ ++ + # peak 807 # SUP 0.75 Upper HN SER 27 - HA ILE 48 4.24 16 0.69 1.51 +++++ +++++++ +* ++ # peak 817 # SUP 1.06 Upper HA2 GLY 26 - HN ASP- 28 3.49 16 0.50 0.89 +++++ +++ *++ + ++++ # peak 824 # SUP 1.58 HA1 GLY 26 - HN ASP- 28 # SUP 2.25 Upper HN GLY 30 - HN LYS+ 32 5.43 20 0.87 1.77 +++++*++++++++++++++ # peak 919 # SUP 1.59 Upper HN SER 41 - HA ALA 42 4.40 19 0.51 1.07 ++ +++*+++++++++++++ # peak 934 # SUP 1.31 Upper HN ASN 57 - HA1 GLY 58 4.45 18 0.56 0.91 +++++++++*++++ +++ + # peak 942 # SUP 4.10 Upper HZ2 TRP 51 - HG3 LYS+ 55 4.01 13 0.46 0.92 *+++ +++++ ++ + + # peak 950 # SUP 1.98 HN ILE 48 - HB3 LEU 67 # SUP 0.02 Upper HD22 ASN 57 - HA1 GLY 58 4.27 7 0.24 0.67 +*++ + + + # peak 964 # SUP 2.89 Upper HA VAL 73 - HN GLY 92 3.54 16 0.44 0.88 ++*++ +++ +++ +++++ # peak 1017 # SUP 2.16 HA ASN 89 - HN GLY 92 # SUP 1.74 Upper HA ASN 89 - HN GLY 92 5.36 10 0.45 1.49 ++ + ++ + * + ++ # peak 1023 # SUP 1.74 Upper HN THR 61 - HG2 GLU- 64 4.60 9 0.34 1.17 * ++ + + + ++ + # peak 1039 # SUP 0.65 HN THR 61 - HB VAL 62 # SUP 2.70 HB2 LYS+ 44 - HN THR 61 # SUP 0.09 Upper QD1 ILE 48 - HN THR 61 4.62 6 0.22 1.05 + ++ + + * # peak 1044 # SUP 1.90 HG13 ILE 48 - HN THR 61 # SUP 0.75 HG12 ILE 48 - HN THR 61 # SUP 0.75 Upper HN GLY 71 - QG2 VAL 94 4.03 12 0.38 1.46 ++ +++ + + ++*+ + # peak 1074 # SUP 1.82 Upper HN LYS+ 20 - HA2 GLY 30 4.51 7 0.28 1.14 + + *+ ++ + # peak 1163 # SUP 1.88 Upper HN VAL 47 - HA ILE 48 4.61 18 0.47 0.72 +++++++++++++ ++++ * # peak 1170 # SUP 4.72 Angle PSI LEU 17 116.00 146.00 11 6.76 26.97 +++ +++ + + ++* Angle PHI ILE 19 239.00 273.00 8 4.96 21.59 + *+ ++ + ++ Angle PSI ILE 19 124.00 144.00 8 5.44 20.02 ++ ++ ++ + * Angle PHI LYS+ 20 204.00 242.00 9 5.78 17.53 + + +++ *+ ++ Angle PHI PHE 21 237.00 261.00 6 3.53 15.34 +* ++ + + Angle PSI PHE 21 106.00 132.00 10 5.11 14.99 + ++ ++ +* ++ + Angle PHI ARG+ 22 225.00 267.00 12 6.38 15.92 +++ ++ ++ +++ + * Angle PHI ASP- 28 210.00 256.00 13 7.63 16.88 + + *+ +++ ++++++ Angle PSI ASP- 28 127.00 157.00 6 3.73 13.41 ++ + + + * Angle PSI ILE 29 109.00 149.00 9 6.51 32.80 + + +*+ +++ + Angle PSI PRO 31 128.00 150.00 9 4.08 15.24 +++ + *++ + + Angle PHI LYS+ 32 205.00 253.00 13 9.93 32.50 +++ +++ + + *++ ++ Angle PSI LYS+ 32 137.00 157.00 14 9.16 17.37 ++++ ++++ + ++ ++* Angle PHI ALA 33 246.00 278.00 14 10.41 22.08 ++ ++++ + ++++++* Angle PSI THR 38 113.00 153.00 6 2.87 11.69 * + + + ++ Angle PHI VAL 40 282.00 302.00 6 4.58 16.10 ++ + + + * Angle PHI SER 41 281.00 301.00 18 9.60 31.04 +++ ++*++++++++++ ++ Angle PSI SER 41 309.00 329.00 6 3.60 12.85 + + + +*+ Angle PSI ALA 42 314.00 334.00 9 5.84 14.27 +++ * + ++ + + Angle PHI LEU 43 283.00 303.00 8 3.88 15.58 ++ +++ + * + Angle PSI LEU 43 314.00 338.00 10 5.58 15.25 ++ + + + ++*++ Angle PHI GLU- 45 283.00 303.00 10 5.31 16.01 + +* + ++ + ++ + Angle PSI GLU- 45 311.00 337.00 11 5.90 13.16 + +*++ + +++ ++ Angle PHI THR 46 286.00 306.00 7 3.54 11.50 + + * ++ ++ Angle PSI THR 46 307.00 333.00 10 5.01 11.62 + + + + ++ + * ++ Angle PHI VAL 47 286.00 306.00 15 12.65 40.32 + ++ ++++++++++ + * Angle PSI VAL 47 304.00 324.00 15 10.62 27.18 ++++* + + +++++++ + Angle PHI ILE 48 291.00 311.00 18 15.47 27.67 + +++++++++++++++* + Angle PSI ILE 48 308.00 328.00 17 10.40 17.57 ++++++++ +++++ +++* Angle PSI TRP 51 110.00 138.00 18 14.71 27.29 +*+ +++++++++++++ ++ Angle PSI ARG+ 53 314.00 334.00 19 19.04 36.56 ++++++*++++++ ++++++ Angle PHI GLU- 54 256.00 286.00 19 14.24 30.48 ++++++*++++ ++++++++ Angle PSI GLU- 54 331.00 13.00 10 6.30 22.71 ++++ ++ +* + + Angle PHI THR 61 232.00 276.00 13 8.87 25.31 +*+ ++ ++ +++ ++ + Angle PSI THR 61 147.00 175.00 10 5.46 14.08 + +++* + ++++ Angle PHI VAL 62 289.00 309.00 9 5.34 16.30 * + +++ + +++ Angle PSI VAL 62 316.00 336.00 7 3.91 12.91 ++ + * + ++ Angle PHI VAL 65 225.00 259.00 9 5.38 11.52 + ++ + + + ++ * Angle PSI VAL 65 92.00 130.00 20 11.84 23.63 +*++++++++++++++++++ Angle PHI LYS+ 66 235.00 281.00 13 8.83 23.39 ++++++ ++ ++* ++ Angle PSI LYS+ 66 118.00 152.00 12 6.87 18.02 +++ ++ + + +* ++ + Angle PHI LEU 67 223.00 259.00 15 8.70 19.53 +++++ + ++ ++* ++ ++ Angle PSI LEU 67 135.00 155.00 18 14.89 30.38 ++++++++++++++++ *+ Angle PHI ILE 68 227.00 253.00 15 10.05 22.81 ++++++++++ +++ + * Angle PHI SER 69 218.00 274.00 6 4.15 18.03 + * + ++ + Angle PSI LYS+ 72 116.00 150.00 9 4.69 14.91 + + + *+ +++ + Angle PSI VAL 73 107.00 137.00 17 10.92 28.11 ++++++ + *+++++++++ Angle PHI SER 85 256.00 276.00 10 4.78 16.19 ++ + + + + ++* + Angle PHI LEU 90 254.00 298.00 17 11.67 23.58 +++++*++ ++++++++ + Angle PSI LEU 90 119.00 151.00 10 5.28 13.10 + ++* + ++ ++ + Angle PSI GLY 92 349.00 11.00 12 6.48 13.82 + ++ + ++ ++ * +++ Angle PHI ALA 93 251.00 297.00 20 19.34 38.04 ++++++++++++++*+++++ Angle PSI ALA 93 109.00 151.00 19 15.00 38.61 ++ +++++++++++++*+++ Angle PHI VAL 94 245.00 279.00 16 11.24 31.68 ++++++++++ + +++ *+ Angle PSI VAL 94 119.00 147.00 16 13.86 55.31 + ++++ +++*+++ ++++ Angle PHI THR 95 219.00 273.00 11 8.15 35.24 +++ ++ ++ + ++ * Angle PSI THR 95 113.00 139.00 18 15.07 38.26 +++++++++++ +++*+ ++ Angle PHI THR 96 246.00 294.00 17 12.99 32.58 ++++++++*++ ++++ ++ Angle PSI THR 96 116.00 146.00 18 26.06 43.64 +++++++++++ ++*+++ + Angle PHI MET 97 248.00 292.00 20 24.37 47.40 +++++++++++++++++*++ Angle PSI MET 97 120.00 166.00 12 11.63 27.66 + + ++++++* + ++ Angle PHI HIS+ 98 248.00 288.00 12 11.15 22.61 + + + ++++* ++++ Angle PSI HIS+ 98 121.00 149.00 20 19.72 33.68 ++++++++++++++++*+++ Angle PHI VAL 99 242.00 268.00 17 11.51 22.76 ++++++++ + ++++ +++* Angle PSI VAL 99 121.00 143.00 16 12.75 29.18 ++++ +++++ ++++ ++* Angle PHI ILE 100 227.00 273.00 13 6.35 15.93 +++*+ + +++++ ++ Angle PSI ILE 100 113.00 143.00 15 11.10 32.18 + ++ ++++++ ++*+++ Angle PHI ILE 101 252.00 274.00 11 7.52 25.63 ++ *++ + + +++ + Angle PSI ILE 101 107.00 131.00 7 5.49 22.45 + + + +*+ + Angle PHI GLN 102 231.00 287.00 7 6.50 29.01 + + +++ +* Angle PSI GLN 102 122.00 152.00 15 15.46 38.34 ++++ +++*+++ +++ + 114 violated distance constraints. 71 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 3.48 +/- 1.04 A (2.35..6.24 A) Average heavy atom RMSD to mean : 4.11 +/- 1.04 A (2.96..6.77 A)