Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 74.67 91 68.6 1.67 62 49.0 0.56 51 750.0 31.21 2 78.04 82 61.7 1.24 66 48.2 0.49 48 823.6 57.34 3 81.36 85 65.6 1.70 69 53.5 0.51 51 884.2 35.54 4 82.09 86 62.2 1.24 70 54.2 0.64 53 899.6 51.00 5 82.42 75 59.2 1.69 75 51.9 0.56 51 874.3 48.79 6 87.93 71 57.6 1.86 66 52.4 0.91 46 861.6 64.21 7 88.04 88 68.7 1.43 64 50.9 0.77 49 873.3 45.22 8 89.57 78 61.9 1.48 65 53.5 0.75 53 915.4 56.55 9 90.44 98 74.3 1.58 78 52.2 0.52 52 830.1 47.63 10 90.66 99 73.2 1.42 63 52.3 0.95 43 782.2 55.79 11 90.96 80 70.2 1.65 68 52.7 0.56 54 907.8 46.00 12 92.12 89 75.2 1.38 62 50.9 0.60 53 839.9 46.41 13 92.14 85 69.3 1.84 66 50.5 0.68 48 846.7 45.24 14 92.24 93 69.8 1.74 92 61.2 0.83 59 937.1 44.75 15 92.66 90 68.7 1.35 71 56.7 0.56 50 880.6 45.22 16 93.26 84 69.1 1.51 66 49.4 0.70 52 940.9 46.48 17 93.34 96 71.8 1.25 65 57.1 0.84 53 889.0 52.74 18 93.72 95 74.4 1.66 64 52.7 0.77 56 922.2 38.83 19 95.33 90 71.7 1.29 83 60.7 0.82 51 834.3 46.02 20 96.95 97 73.1 2.21 85 63.4 0.69 58 860.5 46.98 Ave 88.90 88 68.3 1.56 70 53.7 0.69 52 867.7 47.60 +/- 5.88 8 5.1 0.24 8 4.1 0.14 4 47.9 7.35 Min 74.67 71 57.6 1.24 62 48.2 0.49 43 750.0 31.21 Max 96.95 99 75.2 2.21 92 63.4 0.95 59 940.9 64.21 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 QE PHE 34 - QB ALA 103 3.87 8 0.39 1.22 * + + ++ ++ + # peak 165 # SUP 0.89 HE22 GLN 102 - QB ALA 103 # SUP 1.26 QD PHE 34 - QB ALA 103 # SUP 1.04 HZ PHE 34 - QB ALA 103 # SUP 1.08 Upper QE PHE 21 - QB ALA 103 4.96 10 0.40 1.35 *+ + +++ + +++ # peak 167 # SUP 1.15 QD TYR 83 - QB ALA 103 # SUP 0.02 HE21 GLN 16 - QB ALA 103 # SUP 0.02 Upper HA ASN 89 - QB ALA 103 4.14 10 0.35 1.37 ++ + + + * ++ ++ # peak 173 # SUP 3.78 HA VAL 73 - QB ALA 103 # SUP 1.36 HA LEU 17 - QB ALA 103 # SUP 0.33 Upper HA ASN 89 - QG2 THR 106 3.50 10 0.44 1.84 + +++ + + * + ++ # peak 186 # SUP 1.49 HB2 SER 88 - QG2 THR 106 # SUP 0.45 Upper QD1 LEU 43 - HB2 LEU 67 4.35 7 0.24 1.15 + + + + ++ * # peak 214 # SUP 3.22 QD1 LEU 43 - HG12 ILE 101 # SUP 1.49 QD1 LEU 43 - HB ILE 100 # SUP 0.79 Upper QD1 LEU 43 - HG LEU 67 4.50 8 0.20 0.64 + ++ + * + ++ # peak 266 # SUP 1.31 QD1 LEU 43 - QG2 ILE 101 # SUP 0.49 QD1 LEU 43 - QG2 ILE 48 # SUP 0.29 QD1 ILE 19 - QD1 LEU 43 # SUP 0.02 Upper HA VAL 73 - HG2 GLN 102 4.18 10 0.41 1.01 + + +*++ + + ++ # peak 301 # SUP 3.28 HA VAL 73 - HB3 GLU- 75 # SUP 2.65 HA VAL 73 - HB3 PRO 104 # SUP 0.95 Upper QG2 VAL 87 - HA ASN 89 4.73 10 0.33 0.93 + + ++++*++ + # peak 372 # SUP 4.86 HA ASN 89 - QG2 VAL 105 # SUP 4.61 Upper HB2 SER 88 - HB3 LYS+ 110 4.56 11 0.53 1.70 + *++ ++ + + + + + # peak 390 # SUP 2.29 HG3 PRO 86 - HB2 SER 88 # SUP 1.69 Upper HA ASN 89 - QB ALA 103 3.88 6 0.23 0.81 + + * ++ + # peak 587 # SUP 3.78 HA VAL 73 - QB ALA 103 # SUP 1.36 HA GLU- 18 - QB ALA 103 # SUP 0.97 Upper HA ARG+ 53 - HB3 GLU- 54 4.07 18 0.69 1.16 ++++++++* +++++++++ # peak 938 # SUP 0.02 HA ARG+ 53 - HB3 GLU- 56 # SUP 0.02 Upper HA LEU 43 - HG LEU 74 5.18 8 0.26 0.92 + *++ + ++ + # peak 941 # SUP 5.20 HA LEU 43 - HB ILE 68 # SUP 2.82 HA LEU 43 - HB2 LEU 74 # SUP 2.01 Upper HA2 GLY 26 - QG2 ILE 48 4.60 9 0.29 1.03 + + +++ + + *+ # peak 952 # SUP 0.75 HA1 GLY 26 - QG2 ILE 48 # SUP 1.71 Upper QD1 ILE 29 - HE3 TRP 51 5.14 8 0.32 1.03 + *+ + +++ + # peak 977 # SUP 2.19 Upper HA SER 85 - HB2 PRO 86 4.02 15 0.44 0.65 ++ ++ ++++ +*++ +++ # peak 991 # SUP 4.50 HA SER 85 - HB3 PRO 86 # SUP 4.86 HA GLU- 56 - HA1 GLY 58 # SUP 3.27 Upper HA VAL 73 - HA GLU- 75 3.67 7 0.20 0.53 + ++ +* ++ # peak 1014 # SUP 2.57 HA SER 85 - HA PRO 86 # SUP 2.16 HA GLU- 75 - HA ILE 101 # SUP 0.48 HA GLU- 18 - HA ASN 89 # SUP 4.16 HA GLU- 75 - HA ILE 100 # SUP 0.24 HA GLU- 109 - HA LYS+ 111 # SUP 0.34 Upper HA LYS+ 44 - HA1 GLY 58 5.08 16 0.64 1.09 ++ +++ +++ ++++++ *+ # peak 1091 # SUP 3.79 Upper QD1 ILE 68 - HB2 HIS+ 98 5.19 7 0.22 0.97 + + + + + *+ # peak 1113 # SUP 1.73 Upper QD1 ILE 48 - HA THR 61 4.84 8 0.29 1.15 +* + + +++ + # peak 1132 # SUP 2.18 Upper HG LEU 17 - HA LEU 90 3.88 6 0.22 0.76 +++ + + * # peak 1152 # SUP 3.31 HB3 LEU 17 - HA LEU 90 # SUP 3.30 HA LEU 90 - HG3 LYS+ 110 # SUP 0.41 HA LEU 90 - HG2 LYS+ 110 # SUP 0.94 Upper HN GLU- 10 - HA ALA 11 4.47 20 0.43 0.57 ++++++++++*+++++++++ # peak 1231 # SUP 1.81 Upper QD1 ILE 101 - HA GLN 102 4.52 7 0.29 1.02 ++ +++ +* # peak 1262 # SUP 3.31 HA HIS+ 98 - QD1 ILE 101 # SUP 0.28 Upper HB3 LEU 67 - HG LEU 74 4.60 17 0.59 1.11 +++++ ++*+++++ ++ ++ # peak 1365 # SUP 5.10 HB3 LEU 67 - HB ILE 68 # SUP 3.60 Upper HA1 GLY 26 - HA ILE 48 4.13 6 0.26 1.34 * + + + + + # peak 1389 # SUP 2.69 HA2 GLY 26 - HA ILE 48 # SUP 2.00 Upper HA LEU 43 - HB ILE 68 5.48 7 0.35 1.42 + ++ + * ++ # peak 1679 # SUP 2.82 HA LYS+ 44 - HB ILE 68 # SUP 2.61 Upper HA ILE 48 - HG3 GLU- 56 5.11 13 0.57 1.11 +++ ++ +*+ + ++ ++ # peak 1819 # SUP 1.91 HA LYS+ 44 - HG3 GLU- 56 # SUP 0.44 Upper HG3 GLU- 56 - HA1 GLY 58 3.89 7 0.26 1.38 ++ + *+ + + # peak 1820 # SUP 3.62 HG3 GLU- 45 - HG3 GLU- 56 # SUP 0.49 HG2 GLU- 45 - HG3 GLU- 56 # SUP 0.56 Upper HB3 LYS+ 20 - HG13 ILE 100 4.42 11 0.37 0.88 + ++++ ++ + * + + # peak 1846 # SUP 2.99 HB2 LYS+ 20 - HG13 ILE 100 # SUP 3.81 HB3 LYS+ 20 - HG LEU 74 # SUP 1.12 HB2 LYS+ 20 - HG LEU 74 # SUP 1.52 Upper QD1 ILE 19 - HB3 LYS+ 20 4.69 8 0.30 0.86 + + ++ + ++ * # peak 1849 # SUP 3.31 QD1 ILE 19 - HB2 LYS+ 20 # SUP 3.03 HG12 ILE 19 - HB3 LYS+ 20 # SUP 2.46 HG12 ILE 19 - HB2 LYS+ 20 # SUP 2.55 Upper HA VAL 73 - HB3 MET 97 5.27 6 0.27 1.66 ++ + + +* # peak 1912 # SUP 0.86 HB3 MET 97 - HA VAL 99 # SUP 1.25 HB3 MET 97 - HA ILE 100 # SUP 0.66 Upper HB2 LYS+ 66 - HG LEU 74 4.70 11 0.41 0.98 ++ + ++ +*+++ + # peak 1919 # SUP 2.19 QG2 THR 61 - HB2 LYS+ 66 # SUP 0.89 HB3 LYS+ 72 - HG LEU 74 # SUP 2.10 Upper HB3 LYS+ 72 - HN VAL 94 4.51 10 0.38 0.99 *+ ++ + + + ++ + # peak 1924 # SUP 3.98 Upper HG LEU 74 - HG2 GLN 102 4.21 10 0.40 0.94 ++ +++ + *+++ # peak 1933 # SUP 2.50 HG2 LYS+ 20 - HG2 GLN 102 # SUP 0.20 Upper HA ASN 89 - HG3 GLN 102 5.02 10 0.45 1.43 ++ + ++ *+ + ++ # peak 1940 # SUP 0.02 HA TYR 83 - HG3 GLN 102 # SUP 0.02 HA GLN 16 - HG3 GLN 102 # SUP 0.02 HA2 GLY 30 - HG3 GLN 102 # SUP 0.02 HG3 GLN 102 - HA ASN 119 # SUP 0.02 Upper HB VAL 87 - HB2 SER 88 4.61 12 0.34 0.85 +++++ ++ * + +++ # peak 2031 # SUP 2.31 HB VAL 87 - HA ASN 89 # SUP 2.29 Upper QB ALA 91 - HB2 PRO 116 4.71 7 0.24 0.78 ++ + ++ * + # peak 2058 # SUP 0.75 Upper HA ASN 89 - HB3 PRO 104 4.15 6 0.20 0.78 + + ++ *+ # peak 2066 # SUP 5.49 HA VAL 73 - HB3 PRO 104 # SUP 0.95 HA SER 88 - HB3 PRO 104 # SUP 1.32 Upper HB3 GLN 16 - HB3 GLU- 18 3.59 8 0.33 1.03 * +++++ + + # peak 2146 # SUP 0.99 HB3 GLN 16 - HB VAL 94 # SUP 0.10 HB VAL 94 - HB3 GLN 102 # SUP 0.02 Upper HN ASN 89 - HB3 GLN 102 4.58 12 0.48 1.29 + + + + ++++ + * ++ # peak 2173 # SUP 0.75 HN VAL 99 - HB3 GLN 102 # SUP 0.90 Upper HB VAL 13 - HB2 HIS+ 14 2.40 11 0.42 0.87 * ++++ ++ + + ++ # peak 2222 # SUP 1.22 HB3 GLU- 107 - HB2 LYS+ 108 # SUP 2.27 HB3 GLU- 107 - HB3 GLU- 109 # SUP 0.34 Upper HB2 LEU 67 - HG13 ILE 68 4.96 7 0.25 0.87 + * + +++ + # peak 2466 # SUP 4.36 HB2 LEU 67 - HG12 ILE 68 # SUP 3.78 HG13 ILE 68 - HB3 MET 97 # SUP 0.57 HG13 ILE 68 - HB ILE 100 # SUP 0.75 HG12 ILE 68 - HB ILE 100 # SUP 1.01 Upper HG12 ILE 19 - HB3 MET 97 4.28 8 0.27 1.09 +*+ + + + ++ # peak 2495 # SUP 1.79 HG12 ILE 19 - HB VAL 99 # SUP 0.50 HB2 HIS+ 8 - HG12 ILE 19 # SUP 0.50 Upper QG2 VAL 94 - HB THR 96 4.31 11 0.51 1.21 +++ + + +*+ +++ # peak 2501 # SUP 1.44 QD1 ILE 19 - HB THR 96 # SUP 1.95 HG12 ILE 19 - HB THR 96 # SUP 1.86 Upper HB THR 96 - HA MET 97 5.34 10 0.22 0.48 +++ + + ++* ++ # peak 2508 # SUP 0.66 HA ASN 89 - HB THR 96 # SUP 0.62 Upper HG3 ARG+ 84 - HA SER 85 4.97 8 0.28 0.97 + + +++ *++ # peak 2535 # SUP 0.02 HG3 ARG+ 84 - HA LEU 90 # SUP 0.02 HA VAL 73 - HG3 ARG+ 84 # SUP 0.02 HG3 ARG+ 84 - HA THR 106 # SUP 0.02 HG3 ARG+ 84 - HA PRO 104 # SUP 0.02 HG3 ARG+ 84 - HA ASN 89 # SUP 0.02 HG3 ARG+ 84 - HA ALA 91 # SUP 0.02 Upper HA LEU 43 - QD2 LEU 74 4.80 6 0.32 1.67 *++ ++ + # peak 2672 # SUP 3.29 Upper QD1 ILE 19 - HG2 PRO 31 5.15 13 0.50 1.00 * +++++ + +++ +++ # peak 2706 # SUP 0.65 HG12 ILE 19 - HG2 PRO 31 # SUP 1.28 Upper HG2 LYS+ 20 - HG13 ILE 100 2.95 8 0.34 1.29 + ++ + + ++* # peak 2783 # SUP 2.94 HG2 LYS+ 20 - HG LEU 74 # SUP 1.44 Upper QD2 LEU 23 - HN ILE 29 5.03 8 0.31 1.39 +++ + + + + * # peak 2865 # SUP 1.55 Upper QG1 VAL 99 - QD1 ILE 101 4.09 18 0.75 1.48 +++ ++ +*+++++++++++ # peak 3024 # SUP 0.56 Upper HD3 LYS+ 20 - HB3 ASP- 28 5.50 7 0.22 0.80 + + +* ++ + # peak 3329 # SUP 1.84 HB2 LYS+ 20 - HB3 ASP- 28 # SUP 2.68 HB3 LYS+ 20 - HB3 ASP- 28 # SUP 2.55 Upper QD1 LEU 23 - HG12 ILE 29 4.05 7 0.29 1.36 * + + ++ + + # peak 3371 # SUP 0.88 QD1 LEU 23 - QG2 ILE 29 # SUP 0.15 Upper QD1 LEU 23 - HA1 GLY 58 4.75 14 0.41 0.99 ++*+ ++ + + ++ ++++ # peak 3374 # SUP 1.15 QD1 LEU 23 - HG2 GLN 102 # SUP 0.02 Upper QD2 LEU 23 - HA1 GLY 58 5.50 10 0.37 0.97 * + + ++++ ++ + # peak 3392 # SUP 1.24 Upper QD2 LEU 23 - HA1 GLY 58 5.46 7 0.26 0.86 + +* ++ + + # peak 3394 # SUP 1.24 QD2 LEU 23 - HB2 HIS+ 98 # SUP 0.14 Upper QD2 LEU 17 - HA ASN 89 5.50 6 0.19 0.67 + +++ + * # peak 3423 # SUP 5.09 QD2 LEU 17 - HA1 GLY 92 # SUP 0.11 Upper HG LEU 74 - HG3 GLU- 75 5.03 6 0.20 1.02 + + * + + + # peak 3465 # SUP 4.36 HG3 GLU- 18 - HG LEU 90 # SUP 0.75 Upper HG12 ILE 19 - HA ASN 89 5.50 12 0.58 1.69 ++*+ +++++ + + + # peak 3470 # SUP 2.34 HG12 ILE 19 - HB THR 95 # SUP 0.91 Upper HB2 GLU- 18 - HA ASN 89 5.50 7 0.25 1.19 + + * ++ + + # peak 3517 # SUP 4.01 HA ASN 15 - HB2 GLU- 18 # SUP 1.63 Upper HG LEU 74 - HB3 HIS+ 98 5.50 15 0.51 1.59 ++++ +++++ ++++ + * # peak 3542 # SUP 1.67 HG3 ARG+ 22 - HB3 HIS+ 98 # SUP 0.61 Upper HG3 GLU- 45 - HG3 GLU- 56 3.73 8 0.34 1.01 ++ + + + + + * # peak 3647 # SUP 0.49 HG3 GLU- 45 - HA1 GLY 58 # SUP 1.28 HG2 GLU- 45 - HA1 GLY 58 # SUP 2.02 HG2 GLU- 45 - HG3 GLU- 56 # SUP 0.56 HB3 LEU 43 - HG3 GLU- 45 # SUP 0.64 HB3 LEU 43 - HG2 GLU- 45 # SUP 0.59 Upper HN LEU 43 - HB ILE 68 5.50 9 0.33 0.93 + ++++* + ++ # peak 3695 # SUP 3.27 HB ILE 68 - HN LYS+ 72 # SUP 0.33 Upper QE PHE 21 - HB3 LEU 43 5.50 6 0.17 0.93 + + + *+ + # peak 3699 # SUP 1.93 QE PHE 21 - HB2 LEU 43 # SUP 2.60 Upper QD PHE 21 - HB3 LEU 43 5.50 7 0.17 0.74 + + + * ++ + # peak 3700 # SUP 1.90 QD PHE 21 - HB2 LEU 43 # SUP 2.49 HZ PHE 21 - HB3 LEU 43 # SUP 1.85 HZ PHE 21 - HB2 LEU 43 # SUP 1.79 Upper HB ILE 68 - HB3 SER 69 5.50 9 0.29 0.79 ++ + ++ * ++ + # peak 3727 # SUP 1.91 HB ILE 68 - HA1 GLY 71 # SUP 0.62 Upper HB2 PHE 34 - QD1 LEU 43 5.50 10 0.27 0.76 + +++ +++ + + * # peak 3831 # SUP 1.61 QD1 LEU 43 - HA1 GLY 58 # SUP 0.87 HE2 LYS+ 20 - QD1 LEU 43 # SUP 0.56 Upper HG13 ILE 19 - QG2 VAL 94 4.21 12 0.49 1.51 ++ ++ + ++ ++*+ + # peak 3853 # SUP 0.61 QB ALA 91 - QG2 VAL 94 # SUP 0.80 HG LEU 74 - QG2 VAL 94 # SUP 2.02 HB2 LEU 17 - QG2 VAL 94 # SUP 0.53 Upper QD PHE 21 - QB ALA 103 5.37 8 0.22 0.86 ++ +++ ++ * # peak 3878 # SUP 0.75 HZ PHE 21 - QB ALA 103 # SUP 1.30 QB ALA 103 - HD21 ASN 119 # SUP 0.02 HD22 ASN 15 - QB ALA 103 # SUP 0.10 Upper QD PHE 21 - HB ILE 29 4.38 9 0.32 0.99 +++ +++*+ + # peak 301 # SUP 6.00 Upper HD1 TRP 51 - HD2 PRO 52 4.63 7 0.29 1.08 ++ + * + ++ # peak 525 # SUP 3.07 HA ILE 48 - HD1 TRP 51 # SUP 1.20 Upper HE3 TRP 51 - HD2 PRO 52 4.61 6 0.22 0.86 + + +*+ + # peak 531 # SUP 3.59 HA ILE 48 - HE3 TRP 51 # SUP 1.75 Upper QD2 LEU 74 - QE TYR 83 4.91 12 0.29 0.65 ++ + ++ ++*+ + ++ # peak 548 # SUP 3.54 QG2 ILE 68 - QE TYR 83 # SUP 1.27 Upper HG LEU 23 - HH2 TRP 51 4.54 8 0.24 0.83 + *+ +++ ++ # peak 557 # SUP 1.48 Upper HN LEU 23 - HB ILE 48 4.92 10 0.47 1.37 +++ + * + ++++ # peak 21 # SUP 0.97 HN LEU 23 - HB3 GLU- 50 # SUP 0.63 Upper HN LYS+ 66 - HB2 LEU 67 4.18 6 0.24 0.50 + + ++ * + # peak 25 # SUP 1.69 Upper QD1 ILE 68 - HN LEU 74 3.78 6 0.26 1.23 + + * + ++ # peak 32 # SUP 3.35 HN LEU 74 - QG2 ILE 101 # SUP 2.12 HN LEU 74 - QG2 VAL 94 # SUP 1.50 Upper HA VAL 73 - HN THR 95 4.34 13 0.55 1.31 ++ ++++++ + ++* + # peak 97 # SUP 3.46 HA ASN 89 - HN THR 95 # SUP 3.33 HA SER 88 - HN THR 95 # SUP 1.43 Upper HA ASN 15 - HN LEU 17 3.90 7 0.24 0.85 + + + + * ++ # peak 161 # SUP 3.74 HN LEU 17 - HA ASN 89 # SUP 2.81 HA ASN 89 - HN THR 96 # SUP 1.13 Upper HN LEU 17 - HA ALA 33 4.18 18 0.80 1.66 +++++++++++++++++ * # peak 163 # SUP 1.33 HN LEU 17 - HA ASN 89 # SUP 2.81 HA ASN 89 - HN THR 96 # SUP 1.13 HN THR 96 - HA HIS+ 98 # SUP 0.11 HN LEU 17 - HA GLN 102 # SUP 0.38 Upper HN LEU 17 - HB2 GLU- 18 4.96 7 0.23 0.58 + + ++ * + + # peak 168 # SUP 3.54 HB2 GLU- 18 - HN THR 96 # SUP 0.38 HB2 HIS+ 14 - HN LEU 17 # SUP 0.55 HN LEU 17 - HB VAL 105 # SUP 0.27 Upper HN TRP 51 - HD2 PRO 52 3.51 10 0.42 1.21 ++ ++++ + + * + # peak 170 # SUP 3.58 HA ILE 48 - HN TRP 51 # SUP 2.40 Upper HN TRP 51 - HE3 TRP 51 4.85 6 0.18 0.79 +* ++ + + # peak 175 # SUP 4.58 Upper QD1 ILE 19 - HN HIS+ 98 5.32 6 0.20 1.09 + + +* + + # peak 184 # SUP 0.81 HG12 ILE 19 - HN HIS+ 98 # SUP 1.83 QG2 VAL 94 - HN HIS+ 98 # SUP 0.15 Upper HB2 GLN 16 - HN LEU 17 3.75 9 0.27 0.84 + + + ++++ +* # peak 208 # SUP 5.16 Upper HN GLU- 56 - HA1 GLY 58 4.22 14 0.51 1.10 + ++ ++++++ + + +*+ # peak 228 # SUP 1.49 Upper HN ALA 42 - HG LEU 43 3.30 8 0.29 0.70 + + + ++ + * + # peak 233 # SUP 0.81 Upper HB2 LYS+ 44 - HN LEU 67 5.29 7 0.26 1.14 + + + + *+ + # peak 281 # SUP 0.46 HB3 GLU- 45 - HN LEU 67 # SUP 0.21 HB VAL 62 - HN LEU 67 # SUP 0.48 HN LEU 67 - HB3 GLU- 75 # SUP 0.33 HB2 GLU- 45 - HN LEU 67 # SUP 0.21 Upper HA ASN 89 - HN ALA 93 3.77 8 0.27 0.61 ++ ++ * ++ + # peak 291 # SUP 2.47 HA LEU 90 - HN ALA 93 # SUP 1.80 HA VAL 73 - HN ALA 93 # SUP 0.87 Upper HA ASN 89 - HN ALA 93 4.61 9 0.27 0.69 ++ ++ * + + + + # peak 296 # SUP 2.47 Upper HN PHE 21 - HA2 GLY 30 3.84 9 0.33 0.92 + + + ++ * + ++ # peak 312 # SUP 1.38 HN PHE 21 - HA PRO 31 # SUP 1.66 Upper HN PHE 21 - HN ILE 29 4.42 6 0.25 1.15 ++ + +* + # peak 314 # SUP 2.41 Upper HB3 ARG+ 53 - HN LYS+ 55 3.65 6 0.29 1.31 * ++ + ++ # peak 413 # SUP 1.85 Upper HN LYS+ 55 - HG3 LYS+ 60 4.25 17 0.63 1.43 +++++ *++ ++++++ +++ # peak 420 # SUP 0.67 HD3 LYS+ 32 - HN LYS+ 55 # SUP 0.27 HG LEU 23 - HN LYS+ 55 # SUP 0.02 Upper HN LYS+ 72 - QG2 VAL 94 3.96 6 0.27 1.30 + * + +++ # peak 445 # SUP 1.79 Upper HN SER 69 - HN LYS+ 72 4.11 9 0.31 0.90 + *+ ++ + ++ + # peak 447 # SUP 0.40 HN LYS+ 72 - HN THR 95 # SUP 2.24 Upper HN LEU 90 - HG3 LYS+ 110 3.37 14 0.46 1.23 + + ++++*+ ++ ++ ++ # peak 491 # SUP 0.57 HB3 LEU 17 - HN LEU 90 # SUP 0.36 HN LEU 90 - HG2 LYS+ 110 # SUP 0.10 Upper HA ASN 89 - HN VAL 105 3.05 10 0.44 1.28 ++ * ++++ ++ + # peak 555 # SUP 6.22 HA ASN 89 - HN VAL 94 # SUP 4.74 HA VAL 73 - HN VAL 94 # SUP 4.35 HA SER 88 - HN VAL 105 # SUP 1.68 HA SER 88 - HN VAL 94 # SUP 1.54 Upper HN LYS+ 81 - HG3 ARG+ 84 3.42 15 0.42 0.75 ++++++ + ++ ++*+++ # peak 718 # SUP 2.55 Upper HN GLU- 45 - QG2 VAL 62 3.86 6 0.27 0.81 + * ++ + + # peak 750 # SUP 2.25 HN GLU- 45 - HG LEU 74 # SUP 2.69 HN GLU- 45 - HG12 ILE 68 # SUP 0.47 Upper HN SER 88 - HA ASN 89 4.70 8 0.23 0.77 +* + + + + + + # peak 770 # SUP 4.08 HN SER 88 - HA LYS+ 113 # SUP 0.36 HN SER 88 - HA PRO 116 # SUP 0.24 Upper HN THR 39 - HG LEU 43 3.98 10 0.35 0.78 + + + + ++ *+++ # peak 807 # SUP 0.75 Upper HN THR 39 - HA VAL 40 4.46 9 0.30 0.78 * +++ + + +++ # peak 808 # SUP 1.05 Upper HN SER 27 - HA ILE 48 4.09 8 0.36 1.28 + + + + *+ ++ # peak 817 # SUP 2.41 Upper HN SER 27 - HB ILE 48 4.78 12 0.42 1.13 + +*+ ++++ + + ++ # peak 818 # SUP 0.75 Upper HA2 GLY 26 - HN ASP- 28 3.37 10 0.46 1.29 + + ++++* + ++ # peak 824 # SUP 1.58 HA1 GLY 26 - HN ASP- 28 # SUP 2.26 Upper HN VAL 87 - HB2 SER 88 3.80 15 0.54 1.24 ++++ + + ++ +*+++++ # peak 871 # SUP 3.31 HN VAL 87 - HA ASN 89 # SUP 3.55 Upper HN SER 41 - HA ALA 42 4.25 20 0.67 0.88 ++*+++++++++++++++++ # peak 934 # SUP 1.31 Upper HN ASN 57 - HA1 GLY 58 4.30 10 0.38 0.87 ++ + ++* + +++ # peak 942 # SUP 3.18 Upper HZ2 TRP 51 - HG3 LYS+ 55 3.87 7 0.26 0.82 ++ ++*+ + # peak 950 # SUP 2.00 HN ILE 48 - HG LEU 74 # SUP 0.33 HN ILE 48 - HG3 LYS+ 55 # SUP 0.17 HN ILE 48 - HB3 LYS+ 60 # SUP 0.31 Upper HD22 ASN 57 - HA1 GLY 58 4.12 7 0.23 1.06 + + ++ * ++ # peak 964 # SUP 2.59 Upper HN GLY 26 - HN SER 27 3.94 9 0.24 0.63 +++ +++ * ++ # peak 1031 # SUP 2.61 Upper HB2 PRO 59 - HN THR 61 4.01 9 0.30 1.02 *+ ++ + + +++ # peak 1037 # SUP 3.03 HB3 PRO 59 - HN THR 61 # SUP 2.94 HN THR 61 - HB2 LYS+ 66 # SUP 1.30 Upper HA1 GLY 58 - HN THR 61 4.77 11 0.43 1.09 +* ++++ + + +++ # peak 1042 # SUP 1.30 HN THR 61 - HG3 GLU- 64 # SUP 0.02 Upper HE1 TRP 51 - HN GLY 58 4.61 8 0.30 1.12 + +* ++ + + + # peak 1066 # SUP 1.29 Upper HN THR 24 - HB ILE 48 4.09 15 0.70 1.74 + ++ + +++++ *+ ++++ # peak 1093 # SUP 1.70 HN THR 24 - HB3 GLU- 50 # SUP 1.24 Upper HD3 PRO 31 - HN LYS+ 32 4.72 19 0.39 0.50 +++++++++++++++ +*++ # peak 1102 # SUP 2.81 HA1 GLY 30 - HN LYS+ 32 # SUP 2.79 Upper HE1 TRP 51 - HA1 GLY 58 5.02 6 0.20 0.64 ++ + * ++ # peak 1114 # SUP 1.29 HE1 TRP 51 - HA2 GLY 58 # SUP 0.75 HE1 TRP 51 - HB3 ASN 57 # SUP 0.89 Upper HE1 TRP 51 - HB3 ARG+ 53 4.22 7 0.23 0.73 + ++ ++*+ # peak 1117 # SUP 1.38 HB3 GLU- 50 - HE1 TRP 51 # SUP 1.65 Upper HN PHE 21 - HB ILE 29 4.63 10 0.63 1.86 + + * ++ +++ + + # peak 1144 # SUP 4.05 Angle PSI LEU 17 116.00 146.00 9 5.28 17.10 * + +++ + + ++ Angle PHI ILE 19 239.00 273.00 13 7.46 19.14 +++++++ + +* +++ Angle PSI ILE 19 124.00 144.00 6 4.43 29.19 + * ++ + + Angle PHI LYS+ 20 204.00 242.00 10 7.65 22.07 ++*++ ++ ++ + Angle PSI LYS+ 20 128.00 162.00 11 9.52 39.45 + + ++++ + * +++ Angle PHI PHE 21 237.00 261.00 14 10.18 44.99 ++ + +++ +++++ +*+ Angle PSI PHE 21 106.00 132.00 9 6.52 26.24 * + +++ + + ++ Angle PSI ARG+ 22 107.00 141.00 6 4.88 26.53 ++*+ + + Angle PHI THR 24 276.00 298.00 15 9.41 21.14 +++* + ++++++ ++++ Angle PSI THR 24 313.00 345.00 8 5.81 27.72 +*+ + + +++ Angle PHI ASP- 25 248.00 276.00 15 7.10 16.61 +*+++ ++ +++++ +++ Angle PSI ASP- 25 359.00 25.00 8 4.68 11.82 + + + + *+ + + Angle PHI ASP- 28 210.00 256.00 8 5.45 14.81 + + *+ ++ ++ Angle PSI ASP- 28 127.00 157.00 9 4.99 19.05 +*+ + + + + ++ Angle PHI ILE 29 214.00 268.00 7 4.58 16.04 + + + + + + * Angle PSI ILE 29 109.00 149.00 8 6.31 21.49 + ++ ++ + + * Angle PSI LYS+ 32 137.00 157.00 10 8.01 20.05 + ++++* ++ ++ Angle PHI ALA 33 246.00 278.00 15 10.31 23.09 ++ ++ ++*+++++ +++ Angle PSI ALA 33 120.00 148.00 8 6.03 24.24 + ++ + ++ * + Angle PHI PHE 34 222.00 260.00 6 3.74 18.56 + +* +++ Angle PSI THR 38 113.00 153.00 9 5.31 15.08 + + ++ + *+ ++ Angle PHI VAL 40 282.00 302.00 6 3.67 9.26 + + * ++ + Angle PHI SER 41 281.00 301.00 15 6.14 20.69 ++ +++ *+ +++++++ + Angle PHI ALA 42 282.00 302.00 6 4.69 23.08 +* + + + + Angle PSI ALA 42 314.00 334.00 9 5.91 15.50 ++ + + +* + ++ Angle PHI LEU 43 283.00 303.00 6 3.02 8.69 *+ + + + + Angle PSI LEU 43 314.00 338.00 15 7.46 19.90 + ++ ++++*++++ +++ Angle PHI LYS+ 44 263.00 301.00 10 7.24 28.13 ++++++ + *++ Angle PSI LYS+ 44 314.00 10.00 6 3.73 16.67 ++ + + +* Angle PHI GLU- 45 283.00 303.00 16 9.55 20.92 ++++ ++++++ ++ + *++ Angle PSI GLU- 45 311.00 337.00 13 9.40 30.40 ++ +++ + ++ ++ ++ * Angle PHI THR 46 286.00 306.00 11 7.78 24.22 ++++ + ++ + ++* Angle PSI THR 46 307.00 333.00 7 3.35 16.10 ++ + +*++ Angle PHI VAL 47 286.00 306.00 9 6.05 18.01 + ++ + + ++ * + Angle PSI VAL 47 304.00 324.00 12 6.70 24.96 +++++++ + * +++ Angle PHI ILE 48 291.00 311.00 13 8.61 29.82 ++ +++++ + + *++ + Angle PHI TRP 51 251.00 281.00 8 4.13 10.41 + ++++ + +* Angle PSI TRP 51 110.00 138.00 17 15.45 28.50 ++++ +++++++ +++++* Angle PHI ARG+ 53 285.00 305.00 6 6.48 43.37 + *+ + ++ Angle PSI ARG+ 53 314.00 334.00 19 34.63 51.31 ++++++++++ +++++*+++ Angle PHI GLU- 54 256.00 286.00 19 26.85 45.22 ++++++*+++ +++++++++ Angle PSI GLU- 54 331.00 13.00 12 7.86 35.04 + ++ ++* +++ ++ + Angle PHI THR 61 232.00 276.00 17 13.35 26.29 +*+ +++++++ + ++++++ Angle PSI THR 61 147.00 175.00 14 10.50 41.37 ++ * + ++ ++ ++++++ Angle PHI VAL 62 289.00 309.00 11 8.02 21.17 + * + +++ +++ ++ Angle PSI VAL 65 92.00 130.00 7 3.77 15.35 * +++ + + + Angle PHI LYS+ 66 235.00 281.00 7 4.15 15.80 ++ ++ ++ * Angle PSI LYS+ 66 118.00 152.00 8 4.25 14.39 ++ ++* ++ + Angle PHI LEU 67 223.00 259.00 13 7.93 21.50 +++++ ++ + + +++* Angle PSI LEU 67 135.00 155.00 11 5.73 13.75 ++++ + +* + ++ + Angle PHI ILE 68 227.00 253.00 8 4.40 11.74 * ++ + ++ + + Angle PHI SER 69 218.00 274.00 7 5.46 26.39 + * + ++ ++ Angle PSI SER 69 110.00 134.00 9 4.42 15.62 ++*+ + + + ++ Angle PHI LYS+ 72 235.00 261.00 10 6.37 18.85 + ++ ++ *++++ Angle PSI LYS+ 72 116.00 150.00 19 15.99 27.83 +++++++++ ++++++*+++ Angle PHI VAL 73 244.00 278.00 16 11.90 26.54 +* +++++ + ++++++++ Angle PSI VAL 73 107.00 137.00 6 3.92 15.92 + ++ * ++ Angle PSI ARG+ 84 118.00 162.00 11 5.95 21.14 + ++*+ + + + ++ + Angle PHI SER 85 256.00 276.00 11 6.82 26.26 + ++*+ + + + ++ + Angle PSI SER 85 113.00 153.00 7 4.51 33.17 + + ++* ++ Angle PHI LEU 90 254.00 298.00 12 7.49 21.66 + +* + + +++++ ++ Angle PSI LEU 90 119.00 151.00 12 7.77 15.64 ++ ++ *+ + + ++ + + Angle PHI GLY 92 77.00 97.00 6 3.52 16.41 + + + ++* Angle PHI ALA 93 251.00 297.00 10 5.25 19.68 + ++ ++ * +++ + Angle PHI VAL 94 245.00 279.00 9 8.14 34.48 + + + ++ + +*+ Angle PSI VAL 94 119.00 147.00 11 5.99 14.98 ++ + ++ *++++ + Angle PHI THR 95 219.00 273.00 7 4.62 21.63 + + ++ *+ + Angle PSI THR 95 113.00 139.00 12 15.81 55.79 + ++++ +* ++ + ++ Angle PHI THR 96 246.00 294.00 14 16.47 43.69 ++++ *+++ ++++++ Angle PSI THR 96 116.00 146.00 19 25.81 64.21 +++ +*++++++++++++++ Angle PHI MET 97 248.00 292.00 19 22.16 44.70 ++++++++++++++*+ +++ Angle PSI MET 97 120.00 166.00 17 19.58 39.45 ++++++++++ +++ *+++ Angle PHI HIS+ 98 248.00 288.00 15 15.69 31.28 + +++*++++ ++ ++++ Angle PSI HIS+ 98 121.00 149.00 19 28.69 56.55 +++++++*+++++++++ ++ Angle PHI VAL 99 242.00 268.00 20 24.27 52.74 ++++++++++++++++*+++ Angle PSI VAL 99 121.00 143.00 18 24.08 46.02 +++++ +++++++++ ++*+ Angle PHI ILE 100 227.00 273.00 18 20.06 55.35 +++ ++*++++++++++++ Angle PSI ILE 100 113.00 143.00 16 20.16 46.00 + +++++++* ++++ +++ Angle PHI ILE 101 252.00 274.00 17 27.20 57.34 *+++++++++ +++++ ++ Angle PSI ILE 101 107.00 131.00 11 7.52 28.69 ++ + +++++ *++ Angle PHI GLN 102 231.00 287.00 9 7.86 38.60 +++ *+++++ Angle PSI GLN 102 122.00 152.00 13 10.50 35.33 + +++++ ++ ++* ++ Angle PHI VAL 105 255.00 287.00 8 4.26 19.00 + +*+ + + + + Angle PSI VAL 105 109.00 151.00 7 5.90 24.78 * + + + ++ + Angle PHI THR 106 251.00 289.00 7 3.14 8.36 + + + + + * + 119 violated distance constraints. 85 violated angle constraints. RMSDs for residues 20..123: Average backbone RMSD to mean : 6.44 +/- 1.59 A (4.52..9.48 A) Average heavy atom RMSD to mean : 6.95 +/- 1.59 A (5.07..10.26 A)