Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 73.93 80 63.4 2.03 54 47.8 0.50 46 667.4 38.85 2 75.23 83 62.0 1.44 66 49.1 0.60 42 703.9 40.50 3 78.57 90 65.2 1.39 66 49.3 0.53 53 791.0 38.53 4 79.02 97 65.3 1.21 74 50.8 0.52 46 806.1 53.58 5 79.40 81 61.5 1.33 68 53.1 0.57 55 855.4 34.12 6 79.61 81 61.5 1.43 70 53.9 0.64 52 799.2 39.64 7 80.06 93 70.9 1.48 58 49.1 0.44 45 664.6 44.30 8 81.08 91 71.8 2.59 62 51.2 0.59 47 615.7 26.68 9 81.51 85 61.5 1.79 66 51.3 0.61 50 813.4 41.60 10 82.07 90 68.9 1.59 71 54.2 0.55 55 700.3 35.56 11 83.28 97 70.4 1.24 68 54.0 0.66 57 791.4 47.68 12 83.63 96 70.3 1.87 66 54.1 0.51 49 728.2 48.60 13 84.20 108 72.8 1.41 77 57.0 0.66 46 707.7 28.76 14 84.30 93 69.2 1.95 74 56.8 0.69 48 703.6 41.71 15 84.84 89 66.0 1.51 65 55.3 0.65 49 759.0 39.54 16 85.97 96 70.0 1.61 56 48.4 0.59 47 789.1 37.24 17 86.43 87 68.8 2.22 73 55.5 0.59 46 703.3 46.25 18 88.84 80 63.1 1.67 77 54.5 0.76 46 829.6 42.04 19 88.92 88 65.1 1.37 73 52.2 0.50 55 932.1 46.49 20 91.12 90 71.7 1.94 86 58.6 0.65 42 676.0 33.63 Ave 82.60 90 67.0 1.65 69 52.8 0.59 49 751.8 40.26 +/- 4.34 7 3.8 0.35 7 3.0 0.08 4 75.5 6.46 Min 73.93 80 61.5 1.21 54 47.8 0.44 42 615.7 26.68 Max 91.12 108 72.8 2.59 86 58.6 0.76 57 932.1 53.58 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 HN SER 85 - QG2 VAL 94 4.90 13 0.40 1.32 + + +++++ *++++ + # peak 160 # SUP 1.29 HN LYS+ 20 - QG2 VAL 94 # SUP 0.36 Upper QD PHE 21 - QD1 LEU 43 4.69 12 0.36 0.81 +*+ ++ +++ ++ ++ # peak 169 # SUP 2.34 HZ PHE 21 - QD1 LEU 43 # SUP 1.39 Upper QD1 LEU 43 - HB2 LEU 67 4.20 12 0.35 0.77 + + ++*+ +++ +++ # peak 214 # SUP 2.52 HD3 LYS+ 32 - QD1 LEU 43 # SUP 0.47 HB3 LYS+ 32 - QD1 LEU 43 # SUP 0.23 Upper QD1 LEU 43 - QD1 LEU 67 3.94 10 0.31 0.86 +* +++ + ++ + + # peak 260 # SUP 2.33 QD1 LEU 43 - HG13 ILE 68 # SUP 1.62 QD1 LEU 43 - HG LEU 74 # SUP 1.81 QD1 LEU 43 - QG1 VAL 47 # SUP 0.36 Upper QB ALA 33 - QG2 VAL 40 4.87 12 0.36 1.00 + * +++ + ++ ++++ # peak 582 # SUP 0.71 QB ALA 33 - QD1 ILE 68 # SUP 0.02 Upper HG LEU 74 - QG2 ILE 100 4.17 10 0.43 1.26 + *+ +++ + + ++ # peak 786 # SUP 3.96 Upper HA ARG+ 53 - HB3 GLU- 54 3.93 20 0.88 1.07 ++++++++++*+++++++++ # peak 938 # SUP 2.11 HA ARG+ 53 - HB3 GLU- 56 # SUP 0.63 HA ARG+ 53 - HD3 LYS+ 63 # SUP 0.98 Upper HA LEU 43 - HB ILE 68 5.00 15 0.54 1.34 ++*+++ + +++ +++++ # peak 941 # SUP 0.02 HA LEU 43 - HG LEU 74 # SUP 0.02 HA LEU 43 - HB2 LEU 74 # SUP 0.02 HA LEU 43 - HG3 PRO 59 # SUP 0.02 HA LEU 43 - HB3 LYS+ 66 # SUP 0.02 Upper HA GLU- 56 - HA1 GLY 58 5.05 9 0.40 1.01 + + + + + ++ *+ # peak 972 # SUP 2.17 Upper QD1 ILE 29 - HE3 TRP 51 4.96 9 0.22 0.66 + ++ + * ++++ # peak 977 # SUP 1.94 Upper HA SER 85 - HB2 PRO 86 3.88 19 0.52 0.65 ++++*++ ++++++++++++ # peak 991 # SUP 4.26 HA SER 85 - HB3 PRO 86 # SUP 4.77 HA GLU- 56 - HA1 GLY 58 # SUP 2.17 Upper HA GLU- 75 - HA ILE 101 3.54 7 0.23 0.57 ++++* + + # peak 1014 # SUP 2.13 HA SER 85 - HA PRO 86 # SUP 2.08 HA GLU- 50 - HA GLU- 56 # SUP 0.61 HA GLU- 12 - HA HIS+ 14 # SUP 0.83 HA GLU- 75 - HA ILE 100 # SUP 0.31 Upper HB2 PRO 59 - HA LYS+ 60 3.92 11 0.34 0.84 +*+++++ ++ ++ # peak 1101 # SUP 2.70 HA LYS+ 60 - HB2 LYS+ 66 # SUP 0.51 HB3 PRO 59 - HA LYS+ 60 # SUP 2.37 HA LYS+ 60 - HB2 PRO 104 # SUP 0.08 Upper QD1 ILE 19 - QE PHE 34 4.33 16 0.68 1.79 +++ +++ *++ +++++++ # peak 1108 # SUP 1.74 QD1 ILE 19 - QD PHE 34 # SUP 1.60 QD1 ILE 19 - HZ PHE 34 # SUP 1.66 Upper QD1 ILE 68 - HB2 HIS+ 98 5.01 7 0.29 1.40 + + +++ +* # peak 1113 # SUP 1.67 HA1 GLY 58 - QD1 ILE 68 # SUP 0.02 Upper QD1 ILE 19 - HB3 MET 97 3.54 17 0.77 1.43 +++ +++++*+++++ +++ # peak 1114 # SUP 0.02 QD1 ILE 19 - HB3 ARG+ 22 # SUP 0.02 QD1 ILE 19 - HD3 LYS+ 55 # SUP 0.02 Upper QD1 ILE 48 - HB3 LEU 67 3.68 6 0.21 0.72 + + ++ * + # peak 1153 # SUP 2.37 QD1 ILE 48 - HG LEU 74 # SUP 0.58 Upper QD1 ILE 48 - HG LEU 74 5.10 13 0.45 0.93 + *++ ++ +++++ ++ # peak 1154 # SUP 0.58 QD1 ILE 48 - HG3 PRO 59 # SUP 0.13 Upper HN GLU- 10 - HA ALA 11 4.31 20 0.57 0.63 +++++++*++++++++++++ # peak 1231 # SUP 1.50 Upper QD1 ILE 101 - HA GLN 102 4.36 15 0.64 1.10 + +++ ++++++ +++*+ # peak 1262 # SUP 3.02 HA HIS+ 98 - QD1 ILE 101 # SUP 0.80 Upper HG LEU 74 - QD1 ILE 101 4.19 8 0.31 1.41 + ++ + * ++ + # peak 1273 # SUP 4.67 HB3 LEU 74 - QD1 ILE 101 # SUP 1.66 Upper HB3 LEU 67 - HG LEU 74 4.44 10 0.41 1.35 + + + + + *+++ + # peak 1365 # SUP 7.02 HB3 LEU 67 - HB ILE 68 # SUP 3.17 Upper HA2 GLY 26 - HA ILE 48 3.99 8 0.20 0.56 + * + ++++ + # peak 1389 # SUP 0.75 HA1 GLY 26 - HA ILE 48 # SUP 1.35 Upper QG2 VAL 73 - HD3 ARG+ 84 5.01 9 0.29 1.09 + + + +*+ ++ + # peak 1419 # SUP 0.87 HD3 ARG+ 84 - QG2 VAL 87 # SUP 0.10 Upper HB ILE 19 - HB2 HIS+ 98 3.57 10 0.31 1.06 + + ++* +++ ++ # peak 1488 # SUP 1.61 HB ILE 19 - HG3 MET 97 # SUP 1.20 Upper HB ILE 68 - HG LEU 74 4.79 13 0.56 1.58 + ++++*++ ++ + ++ # peak 1706 # SUP 6.99 HB ILE 68 - QG2 ILE 100 # SUP 0.38 Upper HG LEU 74 - HB ILE 100 5.17 9 0.32 1.06 *++ + +++ ++ # peak 1748 # SUP 5.33 Upper HB VAL 62 - HG3 GLU- 64 4.00 7 0.27 1.53 +++++ + * # peak 1805 # SUP 1.25 Upper HA ILE 48 - HG3 GLU- 56 4.93 8 0.30 1.44 + + + + + * ++ # peak 1819 # SUP 2.22 HA LYS+ 44 - HG3 GLU- 56 # SUP 0.64 Upper HG3 GLU- 56 - QG2 VAL 62 4.63 10 0.29 0.70 + + *+ ++ + + + + # peak 1824 # SUP 0.89 HG3 GLU- 56 - HG3 LYS+ 63 # SUP 0.46 Upper HB3 LYS+ 72 - HN VAL 94 4.35 13 0.49 1.08 + ++*+++ ++ ++++ # peak 1924 # SUP 4.25 Upper HB3 LYS+ 72 - QG1 VAL 94 4.02 6 0.14 0.72 ++ + +* + # peak 1934 # SUP 4.13 Upper HB2 LYS+ 44 - HG LEU 74 4.67 6 0.25 1.10 + + * + + + # peak 2020 # SUP 3.13 HG LEU 43 - HB2 LYS+ 44 # SUP 0.95 Upper HB3 LYS+ 55 - HB3 LYS+ 63 3.38 6 0.25 1.46 + + + *+ + # peak 2054 # SUP 1.75 HB3 ARG+ 53 - HB3 LYS+ 55 # SUP 0.99 Upper HB3 LYS+ 55 - HD3 LYS+ 60 4.28 12 0.40 0.89 + + ++* ++ + ++ ++ # peak 2055 # SUP 1.03 HB3 LYS+ 55 - HG3 LYS+ 60 # SUP 0.68 QG2 THR 24 - HB3 LYS+ 55 # SUP 0.11 HB3 LEU 23 - HB3 LYS+ 55 # SUP 0.02 Upper HB VAL 13 - HB2 HIS+ 14 2.40 20 0.42 0.65 ++++++++*+++++++++++ # peak 2222 # SUP 2.09 HB3 GLU- 107 - HB2 LYS+ 108 # SUP 2.05 Upper HN GLU- 54 - HD3 LYS+ 63 4.96 17 0.58 1.29 + +++*+++ +++++++++ # peak 2244 # SUP 0.75 HD3 LYS+ 63 - HN LYS+ 66 # SUP 0.02 Upper HG3 GLU- 45 - HB2 GLU- 50 4.78 12 0.42 0.96 ++++++ +* ++ ++ # peak 2315 # SUP 2.70 HG2 GLU- 45 - HB2 GLU- 50 # SUP 2.90 HB2 GLU- 50 - HA1 GLY 58 # SUP 0.02 Upper HB3 GLU- 45 - HB2 GLU- 50 3.90 15 0.55 1.47 ++++++* ++ ++++++ # peak 2325 # SUP 3.74 HB2 GLU- 45 - HB2 GLU- 50 # SUP 4.01 Upper QG2 VAL 94 - HB THR 96 4.16 7 0.21 0.69 * + + +++ + # peak 2501 # SUP 1.91 QD1 ILE 19 - HB THR 96 # SUP 2.17 HG12 ILE 19 - HB THR 96 # SUP 2.79 Upper QD2 LEU 67 - QG2 ILE 68 4.19 11 0.42 1.08 ++ + ++ +*++ ++ # peak 2530 # SUP 2.42 QD2 LEU 43 - QD2 LEU 67 # SUP 0.02 Upper HG3 ARG+ 84 - HA SER 85 4.80 14 0.49 1.29 ++++ +++++*+++ + # peak 2535 # SUP 1.06 Upper HB3 GLU- 75 - HG12 ILE 101 4.53 7 0.23 0.59 ++ + + + + * # peak 2557 # SUP 3.95 HG3 ARG+ 84 - HG3 PRO 86 # SUP 0.24 HB2 LYS+ 44 - HG12 ILE 101 # SUP 0.02 Upper HG LEU 74 - QD1 ILE 101 4.56 11 0.35 1.32 + +++ + * +++++ # peak 2585 # SUP 4.67 Upper HN LYS+ 32 - QD2 LEU 74 5.08 11 0.37 0.98 + *+ + +++ ++++ # peak 2667 # SUP 1.30 HN LYS+ 60 - QD2 LEU 74 # SUP 0.71 HN ASN 57 - QD2 LEU 74 # SUP 1.46 Upper HN LEU 43 - QD2 LEU 74 4.60 15 0.72 2.22 + +++ +++++ ++ +* ++ # peak 2670 # SUP 1.83 Upper HA LEU 43 - QD2 LEU 74 4.63 17 1.01 2.03 * ++++++++++++ ++ ++ # peak 2672 # SUP 3.37 HA ILE 48 - QD2 LEU 74 # SUP 0.36 Upper QG2 ILE 48 - HA VAL 62 4.41 14 0.63 1.51 +++ +++ ++ +++++ * # peak 2705 # SUP 0.75 HA VAL 62 - HG3 LYS+ 66 # SUP 0.02 HA VAL 62 - QG2 ILE 101 # SUP 0.02 Upper HB3 GLU- 75 - QG2 ILE 101 3.95 8 0.27 1.00 ++ + + +* + + # peak 3304 # SUP 5.97 HB VAL 62 - QG2 ILE 101 # SUP 0.66 Upper HB2 LEU 67 - HB ILE 68 5.30 7 0.24 0.90 + + +*+ + + # peak 3333 # SUP 4.19 HB ILE 68 - HB ILE 100 # SUP 1.05 Upper HG12 ILE 48 - HB3 LEU 67 4.26 14 0.68 1.27 ++ *+ ++ +++++ +++ # peak 3346 # SUP 2.13 HG13 ILE 48 - HB3 LEU 67 # SUP 1.85 HG13 ILE 48 - HG LEU 74 # SUP 1.19 HG12 ILE 48 - HG LEU 74 # SUP 1.19 Upper QD1 LEU 23 - HB VAL 99 4.59 11 0.43 0.98 + +* +++ + + +++ # peak 3374 # SUP 3.15 QD1 LEU 23 - HA1 GLY 58 # SUP 1.20 Upper QD2 LEU 23 - HA1 GLY 58 5.27 13 0.38 0.72 + ++++++++*++ + # peak 3394 # SUP 1.29 QD2 LEU 23 - HB2 HIS+ 98 # SUP 0.54 Upper HA1 GLY 58 - QD2 LEU 74 5.49 13 0.57 1.30 + + +++*++++ ++ + # peak 3440 # SUP 1.42 Upper HG LEU 74 - HG3 GLU- 75 4.85 7 0.24 0.74 + + + ++*+ # peak 3465 # SUP 4.13 HA1 GLY 58 - HG LEU 74 # SUP 1.37 Upper HG13 ILE 19 - HN ILE 68 5.21 15 0.60 1.18 *++++ ++ ++ ++ ++++ # peak 3489 # SUP 2.92 Upper HG13 ILE 19 - HB2 HIS+ 98 5.50 10 0.28 0.89 +++ +* ++++ + # peak 3538 # SUP 2.59 HG3 ARG+ 22 - HB2 HIS+ 98 # SUP 2.41 HG LEU 74 - HB2 HIS+ 98 # SUP 0.84 HB3 LYS+ 20 - HB2 HIS+ 98 # SUP 0.35 Upper HA LYS+ 44 - HB2 GLU- 45 5.01 16 0.35 0.50 +++++++++ +* +++++ # peak 3560 # SUP 3.93 HA LYS+ 44 - HB3 GLU- 45 # SUP 4.36 Upper HA LYS+ 44 - HB2 GLU- 50 5.50 7 0.30 1.15 + + *+++ + # peak 3562 # SUP 4.01 HA ILE 48 - HB2 GLU- 50 # SUP 2.50 Upper HG2 GLU- 18 - HA ALA 33 5.34 15 0.55 1.15 +++ + ++ *+++++++ + # peak 3652 # SUP 2.10 Upper HN LEU 43 - HB ILE 68 5.38 12 0.43 1.21 +* + ++++ + ++++ # peak 3695 # SUP 2.77 HB ILE 68 - HN LYS+ 72 # SUP 0.33 Upper HD3 PRO 31 - HA LEU 43 4.24 16 0.55 0.88 ++++*+++ ++++++ + + # peak 3772 # SUP 1.72 HD3 PRO 31 - HA LYS+ 44 # SUP 0.73 Upper HN LYS+ 66 - QD1 ILE 101 5.38 8 0.32 1.31 + ++ + * +++ # peak 3779 # SUP 2.00 Upper QG1 VAL 94 - HB THR 95 4.57 9 0.27 0.79 ++ ++ +* + ++ # peak 3850 # SUP 1.79 HA1 GLY 92 - QG1 VAL 94 # SUP 0.25 Upper HG13 ILE 19 - QG2 VAL 94 4.07 12 0.42 1.07 ++ + +++ +++*+ + # peak 3853 # SUP 0.80 QB ALA 91 - QG2 VAL 94 # SUP 0.93 HB2 LEU 17 - QG2 VAL 94 # SUP 1.85 Upper HG2 PRO 86 - QG2 VAL 94 4.48 8 0.25 0.80 + *+++ +++ # peak 3854 # SUP 1.67 HB2 GLU- 18 - QG2 VAL 94 # SUP 2.82 HB VAL 73 - QG2 VAL 94 # SUP 0.56 Upper HB THR 61 - QG2 VAL 62 5.01 8 0.26 0.76 *+ + + + +++ # peak 3876 # SUP 4.18 Upper HA VAL 73 - HA ILE 100 5.02 12 0.35 0.69 ++ + ++++ + ++* + # peak 3882 # SUP 1.38 HA VAL 73 - HA ASN 76 # SUP 0.55 HA VAL 73 - HA ILE 101 # SUP 1.25 HA VAL 73 - HA SER 77 # SUP 0.13 Upper HB3 LYS+ 72 - HA THR 95 4.48 14 0.68 1.48 ++++ +* ++ ++ ++++ # peak 3885 # SUP 2.64 HD3 LYS+ 72 - HA THR 95 # SUP 2.08 Upper QG1 VAL 47 - HE3 TRP 51 3.68 6 0.46 2.59 + * ++++ # peak 380 # SUP 2.20 QG2 VAL 47 - HE3 TRP 51 # SUP 1.89 Upper HD1 TRP 51 - HD2 PRO 52 4.29 12 0.38 0.68 ++ ++ + +++ ++ +* # peak 525 # SUP 3.15 HA ILE 48 - HD1 TRP 51 # SUP 0.67 Upper HA TRP 51 - HE3 TRP 51 4.39 12 0.32 0.53 +* ++++ +++ + ++ # peak 532 # SUP 3.00 Upper HA TYR 83 - QE TYR 83 4.51 8 0.25 1.12 + ++* + +++ # peak 547 # SUP 2.22 Upper QD2 LEU 74 - QE TYR 83 4.55 7 0.27 1.00 +++ + + +* # peak 548 # SUP 3.81 QG2 ILE 68 - QE TYR 83 # SUP 0.60 Upper QD TYR 83 - HG3 ARG+ 84 4.21 18 0.58 1.01 +++ ++++ ++++++++*++ # peak 551 # SUP 3.20 Upper QG2 ILE 19 - QE PHE 34 4.35 17 0.58 1.14 *+++ +++++++++++ ++ # peak 561 # SUP 1.45 Upper HN LYS+ 66 - HN ILE 100 4.81 10 0.38 1.47 ++ + ++ ++ ++ * # peak 11 # SUP 1.92 Upper HN LEU 23 - HB ILE 48 5.31 14 0.45 0.96 + ++ ++++++*++ + + # peak 21 # SUP 0.75 Upper HG LEU 74 - HN ILE 101 4.72 6 0.23 1.13 ++ +* ++ # peak 54 # SUP 5.27 HB3 LEU 74 - HN ILE 101 # SUP 1.65 Upper HN MET 97 - HA HIS+ 98 4.27 20 0.73 1.33 ++++*+++++++++++++++ # peak 71 # SUP 1.57 Upper HN THR 95 - HA THR 96 4.81 9 0.25 0.74 * ++ + +++++ # peak 96 # SUP 3.80 HA ILE 19 - HN THR 95 # SUP 0.63 Upper HN TRP 51 - HD2 PRO 52 3.78 11 0.34 0.83 + ++ +* +++++ + # peak 170 # SUP 3.15 HA ILE 48 - HN TRP 51 # SUP 1.67 Upper HB2 LEU 17 - HN THR 96 4.46 17 0.55 1.29 +++ *+++ ++++++++++ # peak 212 # SUP 2.86 HG13 ILE 19 - HN THR 96 # SUP 3.53 Upper HB3 LEU 17 - HN THR 96 4.62 16 0.55 1.05 ++ +++++ +++*+++ ++ # peak 214 # SUP 0.02 HB3 LYS+ 32 - HN THR 96 # SUP 0.02 HD3 LYS+ 32 - HN THR 96 # SUP 0.02 HB2 LEU 67 - HN THR 96 # SUP 0.02 Upper HN ALA 42 - HG LEU 43 3.56 14 0.45 0.94 + + ++++++++ ++ +* # peak 233 # SUP 0.81 Upper HA LEU 90 - HN ALA 93 4.07 8 0.26 1.05 + * + + ++ + + # peak 291 # SUP 1.74 Upper HN GLU- 75 - HB3 GLN 102 4.20 11 0.40 1.29 ++ ++++ +++* + # peak 395 # SUP 0.83 Upper HB2 PHE 21 - HN ILE 29 4.92 8 0.28 0.87 +* + + + + + + # peak 505 # SUP 2.47 Upper HA SER 85 - HN VAL 94 3.28 14 0.44 0.95 + + ++ + ++++++ +*+ # peak 507 # SUP 1.50 HA LEU 90 - HN VAL 94 # SUP 1.91 HA ARG+ 84 - HN VAL 94 # SUP 0.69 HA ALA 91 - HN VAL 94 # SUP 0.79 Upper HD3 LYS+ 72 - HN VAL 94 3.96 6 0.22 1.11 + + + * + + # peak 510 # SUP 2.48 Upper HB3 MET 97 - HN VAL 99 4.89 14 0.58 1.29 +*+++ ++ ++++ ++ + # peak 540 # SUP 2.49 HB3 ARG+ 22 - HN VAL 99 # SUP 2.35 Upper QD1 LEU 23 - HN VAL 99 5.29 8 0.26 1.06 + + + *+++ + # peak 541 # SUP 2.47 HN VAL 99 - QD1 ILE 101 # SUP 0.95 Upper HN VAL 99 - HA ILE 100 4.48 14 0.59 0.99 +++++ ++ +++* ++ + # peak 552 # SUP 2.88 HN VAL 99 - HA ILE 101 # SUP 0.64 Upper HN LYS+ 81 - HG3 ARG+ 84 4.41 7 0.27 0.63 + + + ++* + # peak 707 # SUP 2.34 Upper HN THR 46 - HB2 GLU- 50 4.63 7 0.26 0.79 + *+++ ++ # peak 714 # SUP 1.67 HN THR 46 - HA1 GLY 58 # SUP 1.06 Upper HG3 LYS+ 78 - HN LYS+ 81 3.69 20 0.60 1.08 ++++++++*+++++++++++ # peak 718 # SUP 3.87 Upper HN GLU- 50 - HG3 GLU- 50 3.99 10 0.25 0.57 + * + + ++ + ++ + # peak 726 # SUP 4.15 Upper HN GLU- 45 - HA1 GLY 58 4.01 13 0.50 1.03 ++++++ ++ + + ++ * # peak 751 # SUP 3.16 HN GLU- 45 - HG3 GLU- 75 # SUP 0.75 Upper HN GLU- 45 - HG LEU 74 4.65 12 0.47 0.90 + ++ ++ *+++ +++ # peak 752 # SUP 3.22 HG LEU 43 - HN GLU- 45 # SUP 0.92 HN GLU- 45 - HB3 LEU 67 # SUP 0.75 Upper HN GLU- 45 - HG LEU 74 4.41 17 0.75 1.61 +++++++++++++*+++ # peak 761 # SUP 3.22 QG2 ILE 29 - HN GLU- 45 # SUP 0.43 HN GLU- 45 - QG2 VAL 62 # SUP 0.36 HG12 ILE 29 - HN GLU- 45 # SUP 0.35 Upper HN LYS+ 44 - HG LEU 74 4.57 7 0.25 0.90 ++ + * + ++ # peak 780 # SUP 3.49 HN LYS+ 44 - HB3 LEU 67 # SUP 1.43 Upper HN THR 39 - HG LEU 43 4.30 11 0.35 0.95 ++++ +* ++ + ++ # peak 807 # SUP 0.75 HN THR 39 - QG2 VAL 80 # SUP 0.02 Upper HN SER 27 - HA ILE 48 4.42 7 0.21 0.62 ++ + + + +* # peak 817 # SUP 2.39 Upper HN SER 27 - HB ILE 48 5.17 14 0.49 0.80 ++++ +*++++ + ++ + # peak 818 # SUP 0.75 Upper HN VAL 87 - HB2 SER 88 4.11 9 0.29 0.62 +++ ++* ++ + # peak 871 # SUP 3.16 Upper HN GLY 30 - HN LYS+ 32 5.50 16 0.45 0.89 + ++++++ +++++ +* ++ # peak 919 # SUP 1.51 Upper HN SER 41 - HA ALA 42 4.59 14 0.30 0.37 ++++ + +++ +*++ ++ # peak 934 # SUP 1.31 Upper HB3 LYS+ 55 - HN ASN 57 4.64 12 0.33 0.91 + * +++ ++++ ++ + # peak 945 # SUP 1.04 Upper HD22 ASN 57 - HA1 GLY 58 4.45 8 0.26 1.03 *+ + +++ + + # peak 964 # SUP 2.50 Upper HB2 PRO 59 - HN THR 61 4.33 13 0.47 1.18 +++ ++ ++++*+ + + # peak 1037 # SUP 2.34 HB3 PRO 59 - HN THR 61 # SUP 2.78 HN THR 61 - HB2 LYS+ 66 # SUP 0.92 Upper HA1 GLY 58 - HN THR 61 5.15 13 0.53 1.35 +++ + ++++*++ ++ # peak 1042 # SUP 1.87 HN THR 61 - HG3 GLU- 64 # SUP 0.24 Upper QD1 ILE 48 - HN THR 61 4.81 7 0.23 0.77 + +++ + *+ # peak 1044 # SUP 2.49 HG13 ILE 48 - HN THR 61 # SUP 0.75 HG12 ILE 48 - HN THR 61 # SUP 1.03 Upper HN GLY 71 - QG2 VAL 94 4.20 8 0.25 0.95 ++ ++* ++ + # peak 1074 # SUP 1.79 HG12 ILE 19 - HN GLY 71 # SUP 0.85 QD1 ILE 19 - HN GLY 71 # SUP 0.32 Upper HN ARG+ 53 - HA LYS+ 55 5.26 13 0.37 0.67 +++ + + +++++* ++ # peak 1101 # SUP 0.64 Upper HA LEU 67 - HN ILE 100 5.50 6 0.23 1.55 +* + + ++ # peak 1153 # SUP 0.71 Upper HN LYS+ 20 - HA2 GLY 30 4.70 16 0.63 1.15 + +++++++++++ *+ ++ # peak 1163 # SUP 1.38 Upper HA VAL 94 - HN THR 96 5.50 13 0.54 0.93 +++ ++ + +++++*+ # peak 1189 # SUP 2.02 Upper HG13 ILE 19 - HN VAL 99 5.50 6 0.19 0.98 + ++ + *+ # peak 1191 # SUP 1.47 HG3 ARG+ 22 - HN VAL 99 # SUP 2.50 HG LEU 74 - HN VAL 99 # SUP 1.17 Angle PSI LEU 17 116.00 146.00 10 5.69 18.77 + + +++ * ++ + + Angle PHI ILE 19 239.00 273.00 11 5.84 15.72 + ++ ++ ++++*+ Angle PSI ILE 19 124.00 144.00 9 4.42 13.01 + + + +++*++ Angle PSI LYS+ 20 128.00 162.00 9 4.64 12.23 + + + + + + *+ + Angle PHI PHE 21 237.00 261.00 12 7.02 21.77 ++++++ * + ++ + + Angle PSI PHE 21 106.00 132.00 15 10.09 25.00 +++ +++ + *++ +++++ Angle PSI THR 24 313.00 345.00 13 5.76 8.52 + + +++ * +++++ ++ Angle PHI ASP- 25 248.00 276.00 6 2.86 8.01 + + + +* + Angle PHI ASP- 28 210.00 256.00 7 3.68 9.88 + +++* + + Angle PSI ASP- 28 127.00 157.00 11 5.14 11.25 +++ ++++ ++ * + Angle PSI PRO 31 128.00 150.00 13 7.32 18.84 ++++ + ++++++ *+ Angle PHI LYS+ 32 205.00 253.00 11 5.73 18.82 ++*+++++ + + + Angle PSI LYS+ 32 137.00 157.00 17 11.98 27.91 +++*+ +++ +++++++++ Angle PHI ALA 33 246.00 278.00 13 6.26 15.15 ++++ ++++++ + +* Angle PSI ALA 33 120.00 148.00 8 4.76 15.18 + + + *++ ++ Angle PSI THR 38 113.00 153.00 6 3.31 13.27 + + * + ++ Angle PHI SER 41 281.00 301.00 14 8.42 18.11 + +++++ +++ +*++ + Angle PHI ALA 42 282.00 302.00 6 4.02 12.72 ++ *+ ++ Angle PSI ALA 42 314.00 334.00 19 14.58 27.27 ++++ +++++++++++++*+ Angle PHI LEU 43 283.00 303.00 13 8.00 18.25 + +++ +++++ *+ ++ Angle PHI LYS+ 44 263.00 301.00 16 10.56 25.41 + +*+++++++ +++++ + Angle PHI GLU- 45 283.00 303.00 14 11.10 24.81 + +++ ++ ++++ + ++* Angle PSI GLU- 45 311.00 337.00 18 11.10 21.26 + ++*+++++++++++ +++ Angle PHI THR 46 286.00 306.00 14 8.02 16.95 +++++ *+ + ++++++ Angle PSI THR 46 307.00 333.00 15 15.07 32.61 ++ ++ + ++* + ++++++ Angle PHI VAL 47 286.00 306.00 19 28.72 46.25 +++++++ ++++++++*+++ Angle PSI VAL 47 304.00 324.00 7 4.75 19.52 + * + + + + + Angle PHI ILE 48 291.00 311.00 14 6.65 15.48 +++++ +++ +++* ++ Angle PSI ILE 48 308.00 328.00 17 10.92 23.69 + ++++ ++++++*++ +++ Angle PHI TRP 51 251.00 281.00 6 3.82 16.46 + + ++ * + Angle PSI TRP 51 110.00 138.00 19 16.83 24.37 +++++++++*+++ ++++++ Angle PHI ARG+ 53 285.00 305.00 16 12.34 29.96 +++++++ ++ ++ + ++*+ Angle PSI ARG+ 53 314.00 334.00 20 21.08 33.45 ++++*+++++++++++++++ Angle PHI GLU- 54 256.00 286.00 20 20.31 34.69 ++++++*+++++++++++++ Angle PSI GLU- 54 331.00 13.00 7 4.32 10.41 ++ + + + *+ Angle PHI THR 61 232.00 276.00 17 17.36 33.56 +++ ++ +++++++++++* Angle PSI THR 61 147.00 175.00 8 3.84 16.27 ++* ++ ++ + Angle PHI VAL 62 289.00 309.00 10 5.51 26.56 + *+ ++ ++ + ++ Angle PSI VAL 62 316.00 336.00 7 3.07 11.10 * + +++ + + Angle PHI VAL 65 225.00 259.00 9 4.56 18.23 + ++ + + + +*+ Angle PSI VAL 65 92.00 130.00 9 4.61 16.53 + + ++++ + + * Angle PHI LYS+ 66 235.00 281.00 8 9.37 41.47 + + ++ + + +* Angle PSI LYS+ 66 118.00 152.00 14 12.95 31.09 +++ ++ +* +++++ ++ Angle PHI LEU 67 223.00 259.00 12 12.57 42.04 ++ + ++ +++ +*++ Angle PSI LEU 67 135.00 155.00 14 13.81 39.64 +++++*+ ++++ ++ + Angle PHI ILE 68 227.00 253.00 8 10.72 48.60 + + * ++++ + Angle PSI ILE 68 110.00 146.00 12 8.56 24.67 + +++ +++++ + *+ Angle PSI SER 69 110.00 134.00 8 5.64 26.34 + * + +++ + + Angle PHI LYS+ 72 235.00 261.00 11 6.40 18.79 + +++ ++ +* +++ Angle PSI LYS+ 72 116.00 150.00 18 20.33 47.68 + ++++++++* ++++++++ Angle PHI VAL 73 244.00 278.00 17 19.11 39.24 + +++ ++++*+++ +++++ Angle PSI VAL 73 107.00 137.00 8 5.53 17.67 + *++ + ++ + Angle PHI THR 79 222.00 272.00 10 4.54 9.54 + *+ + + ++++ + Angle PSI VAL 80 313.00 333.00 18 9.59 17.99 ++ +++++*+ +++++++++ Angle PHI SER 85 256.00 276.00 7 3.20 11.00 + +*+ ++ + Angle PSI LEU 90 119.00 151.00 6 2.84 7.44 ++* ++ + Angle PSI ALA 93 109.00 151.00 11 7.04 31.27 ++++ + *++ + ++ Angle PHI VAL 94 245.00 279.00 12 10.33 38.53 +* + + + + +++ +++ Angle PSI VAL 94 119.00 147.00 11 7.77 18.49 + ++ +++ *+ +++ Angle PHI THR 95 219.00 273.00 13 7.17 18.19 + * ++++ ++++ +++ Angle PSI THR 95 113.00 139.00 14 11.22 53.58 ++ *+ ++++++ +++ + Angle PHI THR 96 246.00 294.00 17 15.89 31.25 +++++ ++ ++++++*+++ Angle PSI THR 96 116.00 146.00 8 6.57 31.32 ++ * ++ ++ + Angle PHI MET 97 248.00 292.00 13 11.42 39.88 ++ +++ *++ ++ +++ Angle PSI MET 97 120.00 166.00 12 11.42 29.15 +++++ ++ +*++ + Angle PHI HIS+ 98 248.00 288.00 7 5.74 32.56 ++ + *+ ++ Angle PSI HIS+ 98 121.00 149.00 16 20.13 41.60 +++ ++ *++ ++++++++ Angle PHI VAL 99 242.00 268.00 19 21.46 46.49 +++++++++++ ++++++*+ Angle PSI VAL 99 121.00 143.00 11 7.36 24.02 ++ + + ++++ *+ + Angle PHI ILE 100 227.00 273.00 10 6.76 21.25 + + ++ + + *+ + + Angle PHI ILE 101 252.00 274.00 15 13.26 30.88 *+++ ++ + ++++ ++ ++ Angle PSI ILE 101 107.00 131.00 12 6.53 16.41 +++ +*++++ ++ + Angle PHI GLN 102 231.00 287.00 7 4.12 30.99 + ++ + + *+ 118 violated distance constraints. 73 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 2.91 +/- 0.56 A (2.14..4.02 A) Average heavy atom RMSD to mean : 3.46 +/- 0.51 A (2.72..4.45 A)