Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 41.49 103 36.2 1.90 28 28.6 0.51 44 656.5 29.01 2 44.14 113 44.9 1.35 31 30.5 0.36 35 583.3 26.51 3 44.64 119 43.7 1.08 29 30.4 0.47 39 586.2 46.94 4 45.16 110 41.1 1.39 24 32.7 0.49 48 731.7 29.67 5 46.76 121 43.8 1.42 37 35.0 0.44 46 664.4 37.43 6 48.31 120 41.9 1.54 35 32.7 0.67 35 639.7 41.79 7 48.72 123 46.3 1.27 34 31.3 0.78 38 584.7 53.33 8 49.46 122 43.6 1.45 29 34.4 0.40 39 701.5 42.75 9 49.71 117 44.7 1.37 46 37.8 0.65 43 646.5 33.69 10 49.79 112 42.4 1.18 42 36.7 0.52 39 646.1 45.12 11 50.19 121 45.3 1.31 35 35.7 0.51 52 723.5 39.55 12 51.73 129 49.0 1.13 37 37.0 0.50 46 682.4 29.26 13 52.81 107 41.5 1.40 42 39.7 0.74 37 640.5 51.96 14 53.40 117 45.3 1.15 27 37.4 0.46 49 799.2 37.07 15 55.31 115 46.3 1.54 33 33.1 0.56 45 695.5 72.95 16 55.34 123 49.9 1.56 40 38.9 0.52 35 644.4 37.22 17 55.68 123 50.4 1.58 32 33.7 0.52 42 620.7 43.90 18 55.97 117 43.7 1.49 33 35.4 0.53 43 719.2 56.70 19 56.95 133 50.7 1.81 48 39.2 0.47 39 615.5 45.43 20 58.39 127 50.9 1.47 40 38.4 0.59 43 684.2 52.74 Ave 50.70 119 45.1 1.42 35 34.9 0.53 42 663.3 42.65 +/- 4.64 7 3.7 0.21 6 3.2 0.10 5 53.8 11.01 Min 41.49 103 36.2 1.08 24 28.6 0.36 35 583.3 26.51 Max 58.39 133 50.9 1.90 48 39.7 0.78 52 799.2 72.95 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 QG2 VAL 99 - QD1 ILE 101 4.18 9 0.19 0.93 + +++ + + ++ * # peak 78 # SUP 2.07 QD1 LEU 23 - QG2 VAL 99 # SUP 1.36 Upper HA LYS+ 44 - QG2 VAL 62 4.31 7 0.12 0.52 +* + + +++ # peak 116 # SUP 1.79 HA ILE 48 - QG2 VAL 62 # SUP 2.06 Upper HA PRO 112 - HB2 LYS+ 113 4.44 11 0.18 0.62 + +++*+ +++ + + # peak 143 # SUP 1.00 HG3 GLU- 18 - HA PRO 104 # SUP 0.28 Upper QE PHE 21 - QD1 LEU 43 5.20 7 0.09 0.43 * +++ + ++ # peak 168 # SUP 2.97 Upper QD PHE 21 - QD1 LEU 43 4.73 18 0.35 0.68 +++++++++++++ +++* + # peak 169 # SUP 2.48 HZ PHE 21 - QD1 LEU 43 # SUP 1.43 Upper QG2 VAL 94 - HA THR 96 4.28 6 0.10 0.53 + + + ++ * # peak 170 # SUP 3.35 Upper QD1 LEU 43 - HB2 LEU 67 4.23 11 0.15 0.44 ++ +++ ++* ++ + # peak 214 # SUP 4.17 HD3 LYS+ 32 - QD1 LEU 43 # SUP 0.47 HB3 LYS+ 32 - QD1 LEU 43 # SUP 0.23 Upper HG3 GLU- 18 - QG2 THR 96 4.66 7 0.13 0.74 *+ ++ + ++ # peak 300 # SUP 2.10 HA1 GLY 58 - QG2 THR 61 # SUP 1.12 HG2 GLU- 56 - QG2 THR 61 # SUP 0.13 Upper HA VAL 105 - HB3 LYS+ 110 4.44 8 0.08 0.34 + + + +*+ ++ # peak 390 # SUP 2.01 Upper HA VAL 73 - QG2 ILE 101 4.01 10 0.26 1.02 * + + ++ +++++ # peak 425 # SUP 2.51 HA VAL 73 - HG LEU 74 # SUP 3.83 Upper QB ALA 33 - QG2 VAL 40 4.91 8 0.09 0.47 + + *+ +++ + # peak 582 # SUP 0.75 QB ALA 33 - QD1 ILE 68 # SUP 0.02 Upper HB3 ASP- 28 - QG2 ILE 29 4.75 8 0.07 0.25 + + ++ + *++ # peak 865 # SUP 3.52 HB3 ASP- 28 - HG12 ILE 29 # SUP 4.88 Upper HA PRO 52 - HA ARG+ 53 4.53 9 0.09 0.24 * + + ++ + +++ # peak 932 # SUP 1.31 Upper HA LEU 43 - HB ILE 68 5.04 13 0.15 0.44 + +++ + ++* ++++ + # peak 941 # SUP 3.08 Upper HA2 GLY 26 - QG2 ILE 48 4.47 8 0.16 0.50 + * + + +++ + # peak 952 # SUP 0.75 HA1 GLY 26 - QG2 ILE 48 # SUP 1.63 QG2 ILE 48 - HA ASN 57 # SUP 0.44 Upper HA GLU- 56 - HA1 GLY 58 5.09 9 0.18 0.80 *+ +++++ + + # peak 972 # SUP 2.43 Upper HA SER 85 - HB2 PRO 86 3.92 20 0.40 0.57 +++++++++++++++*++++ # peak 991 # SUP 3.50 HA SER 85 - HB3 PRO 86 # SUP 4.47 HA GLU- 56 - HA1 GLY 58 # SUP 2.43 Upper HA GLU- 75 - HA ILE 101 3.57 7 0.13 0.58 ++ ++++ * # peak 1014 # SUP 3.16 HA SER 85 - HA PRO 86 # SUP 1.90 HA GLU- 50 - HA GLU- 56 # SUP 0.51 Upper HA LYS+ 44 - HA1 GLY 58 4.94 20 1.00 1.90 *+++++++++++++++++++ # peak 1091 # SUP 3.13 HA GLU- 18 - HB2 HIS+ 98 # SUP 0.21 Upper HA LYS+ 44 - HB ILE 68 4.98 14 0.34 0.86 * ++ +++++ ++++ + + # peak 1094 # SUP 4.28 HA LYS+ 44 - HG3 PRO 59 # SUP 0.86 Upper HB2 PRO 59 - HA LYS+ 60 3.95 11 0.22 0.76 ++ +*+ + + + +++ # peak 1101 # SUP 2.69 HB3 PRO 59 - HA LYS+ 60 # SUP 2.47 Upper QD1 ILE 19 - QE PHE 34 4.36 12 0.19 0.50 ++ +++ ++ ++ * ++ # peak 1108 # SUP 2.30 QD1 ILE 19 - QD PHE 34 # SUP 3.23 QD1 ILE 19 - HZ PHE 34 # SUP 2.02 Upper HA LYS+ 44 - QD1 ILE 68 5.09 12 0.25 0.87 ++++ * + + ++ + ++ # peak 1112 # SUP 1.87 Upper QD1 ILE 68 - HB2 HIS+ 98 5.05 6 0.07 0.29 + + * + ++ # peak 1113 # SUP 1.46 Upper QD1 ILE 19 - HB3 MET 97 3.57 6 0.09 0.86 ++ ++ + * # peak 1114 # SUP 3.07 Upper QD1 ILE 48 - HN THR 61 4.89 10 0.13 0.51 +++ + + *++ + + # peak 1129 # SUP 2.78 Upper QD1 ILE 48 - HA THR 61 4.71 11 0.25 0.75 + ++ + +++ +++* # peak 1132 # SUP 2.26 Upper HA LEU 90 - HB2 PRO 116 5.15 7 0.13 0.62 ++* + ++ + # peak 1150 # SUP 1.12 HA LEU 90 - HG3 PRO 116 # SUP 0.68 Upper QD1 ILE 101 - HA GLN 102 4.40 6 0.20 1.07 * + + ++ + # peak 1262 # SUP 3.34 HA HIS+ 98 - QD1 ILE 101 # SUP 1.26 Upper HG LEU 74 - QD1 ILE 101 4.22 9 0.16 0.73 ++ + +++ ++* # peak 1273 # SUP 4.94 HB3 LEU 74 - QD1 ILE 101 # SUP 1.73 Upper HB3 LEU 67 - HB ILE 68 4.48 13 0.19 0.89 ++ + + +++ +++*++ # peak 1365 # SUP 4.60 Upper HA2 GLY 26 - HA ILE 48 4.02 11 0.19 0.55 ++ + + +++ +++ * # peak 1389 # SUP 2.00 HA1 GLY 26 - HA ILE 48 # SUP 2.61 Upper HB2 LEU 17 - HB VAL 94 3.86 11 0.20 0.66 ++ + + ++ +++*+ # peak 1396 # SUP 1.07 HB2 LEU 17 - HB3 GLU- 18 # SUP 3.22 HB2 LEU 17 - HB2 ARG+ 84 # SUP 0.30 Upper QD1 LEU 17 - HD3 ARG+ 84 5.05 7 0.14 0.79 + + + + ++* # peak 1419 # SUP 1.42 Upper HG3 LYS+ 44 - HA1 GLY 58 5.03 12 0.15 0.69 ++ + ++* + ++ +++ # peak 1443 # SUP 1.44 Upper HB3 LYS+ 44 - HA1 GLY 58 4.88 15 0.31 1.45 + + +++*++ + +++++ + # peak 1470 # SUP 2.21 HB3 LYS+ 44 - HA2 GLY 58 # SUP 0.94 Upper HB2 LEU 43 - HB2 LEU 67 5.18 6 0.11 0.59 + + + *++ # peak 1697 # SUP 2.36 HB3 LEU 43 - HB2 LEU 67 # SUP 2.15 Upper HB ILE 29 - HB ILE 48 4.55 16 0.27 1.08 +*++ +++++ ++ +++++ # peak 1723 # SUP 2.11 HB ILE 29 - HB3 GLU- 50 # SUP 0.47 HB2 LEU 23 - HB ILE 48 # SUP 0.02 Upper HB VAL 62 - HG3 GLU- 64 4.03 18 0.62 1.54 +++++*++ +++++++++ + # peak 1805 # SUP 0.02 HB2 GLU- 45 - HG3 GLU- 64 # SUP 0.02 HB3 GLU- 45 - HG3 GLU- 64 # SUP 0.02 Upper HA ILE 48 - HG3 GLU- 56 4.97 10 0.18 0.66 +++ + *+ + +++ # peak 1819 # SUP 2.06 HA LYS+ 44 - HG3 GLU- 56 # SUP 0.91 Upper HG3 GLU- 56 - QG2 VAL 62 4.66 7 0.17 0.76 + ++* + ++ # peak 1824 # SUP 0.56 Upper HG3 GLU- 45 - QG2 VAL 62 4.53 7 0.14 0.65 + +*+ + + + # peak 1847 # SUP 1.90 HG2 GLU- 45 - QG2 VAL 62 # SUP 1.88 Upper HG12 ILE 19 - HB3 LYS+ 20 4.56 10 0.15 0.84 + +++ + ++*+ + # peak 1849 # SUP 3.85 QD1 ILE 19 - HB3 LYS+ 20 # SUP 3.04 Upper HB3 PRO 31 - HA ILE 68 4.90 12 0.24 0.62 ++ +++ + ++* + + + # peak 1893 # SUP 1.50 Upper HG3 GLU- 18 - HB3 MET 97 4.69 16 0.32 0.74 ++ +++ ++ *++++++++ # peak 1914 # SUP 1.99 Upper HB2 LYS+ 66 - HG LEU 74 4.57 16 0.35 0.92 ++++++ +++ +++++ +* # peak 1919 # SUP 1.05 HB3 LYS+ 72 - HG LEU 74 # SUP 1.48 Upper HG13 ILE 68 - HB3 MET 97 5.06 7 0.11 0.64 + + + + +*+ # peak 1921 # SUP 1.04 Upper HN LEU 67 - HB3 LYS+ 72 4.38 19 0.44 0.72 *+++++++ +++++++++++ # peak 1924 # SUP 0.97 Upper HG2 GLU- 18 - HB2 LYS+ 113 3.51 12 0.23 0.64 + +++ + *++ ++ + + # peak 1949 # SUP 3.91 HG2 PRO 112 - HB2 LYS+ 113 # SUP 1.46 Upper HA1 GLY 58 - HB VAL 62 3.94 15 0.33 1.04 ++ *++++++++ +++ + # peak 2035 # SUP 1.06 HB2 PRO 112 - HB2 ASP- 115 # SUP 0.28 HB3 PRO 112 - HB2 ASP- 115 # SUP 0.31 Upper HB2 PRO 86 - HG3 PRO 116 2.86 12 0.14 0.61 +++ + ++ *+ ++ ++ # peak 2048 # SUP 2.78 HB3 PRO 86 - HG3 PRO 116 # SUP 3.06 Upper HA PRO 86 - HB2 PRO 116 4.41 16 0.21 0.54 + ++++++ +++ ++++ +* # peak 2064 # SUP 1.64 HB VAL 73 - HA ILE 101 # SUP 0.38 HB VAL 73 - HA SER 77 # SUP 0.44 HB VAL 73 - HA ASN 76 # SUP 0.55 HB VAL 73 - HA ILE 100 # SUP 0.35 Upper HA THR 95 - HB3 PRO 104 4.04 17 0.27 0.88 ++ + ++++*+++++++ ++ # peak 2066 # SUP 1.36 Upper HA THR 95 - HB2 PRO 104 4.41 10 0.18 0.70 ++ ++++ +*++ # peak 2067 # SUP 2.59 Upper HB2 PRO 86 - HB2 PRO 116 3.06 11 0.11 0.36 +++ +++*+ ++ + # peak 2089 # SUP 4.66 HB3 PRO 86 - HB2 PRO 116 # SUP 3.67 Upper HB3 GLU- 18 - HA LYS+ 113 5.14 8 0.14 0.61 + + + *+ ++ + # peak 2121 # SUP 5.05 Upper HA ILE 101 - HB3 GLN 102 4.12 14 0.19 0.43 +++++++ + + +*+++ # peak 2157 # SUP 1.63 HA GLU- 50 - HB3 GLU- 56 # SUP 0.61 HA ILE 100 - HB3 GLN 102 # SUP 0.60 Upper HG3 GLU- 45 - HB2 GLU- 50 4.81 17 0.67 1.56 + +++++++++ +++*+++ # peak 2315 # SUP 1.11 HG2 GLU- 45 - HB2 GLU- 50 # SUP 0.85 Upper HG13 ILE 19 - HA ILE 68 5.17 15 0.27 0.88 + +++++++++ + +* ++ # peak 2485 # SUP 1.86 Upper QG2 VAL 94 - HB THR 96 4.20 12 0.17 0.63 ++ + +++ ++++ +* # peak 2501 # SUP 1.92 Upper HG3 ARG+ 84 - HA SER 85 4.84 15 0.41 1.47 + ++++++ ++++ ++ +* # peak 2535 # SUP 1.06 HG3 ARG+ 84 - HA PRO 104 # SUP 0.02 Upper HG3 PRO 104 - HD2 PRO 112 3.89 14 0.25 0.71 + +++++ ++ ++++*+ # peak 2538 # SUP 1.18 Upper HB3 GLU- 75 - HG12 ILE 101 4.56 15 0.23 0.61 *+ +++++ + +++ ++++ # peak 2557 # SUP 5.10 Upper HG LEU 74 - HB3 GLU- 75 4.49 7 0.10 0.84 + + + +* ++ # peak 2558 # SUP 4.80 Upper HG2 PRO 86 - HB VAL 94 3.67 8 0.15 0.67 + + + * +++ + # peak 2570 # SUP 1.53 Upper HB2 SER 69 - QD2 LEU 74 4.24 12 0.23 0.81 + ++ + + + +++++ * # peak 2673 # SUP 2.47 Upper QD2 LEU 74 - HB3 GLU- 75 4.38 12 0.28 1.26 + + +++*++++ ++ # peak 2674 # SUP 3.51 Upper QD2 LEU 74 - HG12 ILE 101 3.60 11 0.23 0.85 + + ++ +++ + + + * # peak 2676 # SUP 1.50 QD2 LEU 74 - HB ILE 100 # SUP 1.16 HB2 LEU 67 - QD2 LEU 74 # SUP 0.34 Upper HA1 GLY 30 - HG3 PRO 31 4.52 9 0.09 0.37 + + + + + + +*+ # peak 2696 # SUP 2.79 Upper QD2 LEU 23 - HN ILE 29 4.89 8 0.15 0.71 + ++ + *+ + + # peak 2865 # SUP 1.78 Upper HD3 LYS+ 20 - HB2 ASP- 28 5.38 9 0.10 0.38 + +++ *++ + + # peak 3327 # SUP 0.75 HB3 LYS+ 20 - HB2 ASP- 28 # SUP 1.60 Upper HD3 LYS+ 20 - HB3 ASP- 28 5.50 7 0.08 0.33 + ++ *+ + + # peak 3329 # SUP 0.75 HB3 LYS+ 20 - HB3 ASP- 28 # SUP 1.70 Upper QD1 LEU 23 - HA1 GLY 58 4.62 7 0.10 0.50 ++ + ++*+ # peak 3374 # SUP 1.13 QD1 LEU 23 - HB VAL 99 # SUP 1.51 Upper QD1 LEU 23 - HE3 TRP 51 5.50 7 0.12 0.61 + + + *+ ++ # peak 3381 # SUP 1.84 Upper QD2 LEU 23 - HA1 GLY 58 5.32 10 0.13 0.37 + + *+ ++ + +++ # peak 3394 # SUP 1.22 Upper QD2 LEU 17 - HG3 ARG+ 84 4.36 9 0.18 0.88 ++ *+++ + ++ # peak 3427 # SUP 1.92 Upper HG2 PRO 31 - HA ILE 68 5.50 13 0.27 0.99 ++ ++++++ + +++* # peak 3432 # SUP 1.50 Upper HA ILE 68 - QD2 LEU 74 5.16 6 0.10 0.51 +*++ + + # peak 3437 # SUP 0.78 Upper HA1 GLY 30 - HG3 LYS+ 32 5.50 10 0.11 0.45 + + ++ + *++ ++ # peak 3456 # SUP 0.97 HD3 PRO 31 - HG3 LYS+ 32 # SUP 3.40 Upper HG LEU 74 - HG3 GLU- 75 4.89 13 0.20 1.04 +++ + + + ++ +* +++ # peak 3465 # SUP 5.09 Upper HG3 PRO 86 - HA THR 96 5.50 18 0.47 1.11 +++++++++ + ++++*+++ # peak 3481 # SUP 1.05 HG2 PRO 86 - HA THR 96 # SUP 2.96 Upper HB2 GLU- 18 - HA LYS+ 113 5.50 10 0.14 0.43 + *++++ + + + + # peak 3517 # SUP 1.40 HB2 GLU- 18 - HA MET 97 # SUP 1.22 Upper HB3 MET 97 - HB3 HIS+ 98 5.50 7 0.17 0.88 + +++++ * # peak 3541 # SUP 2.63 HB3 HIS+ 98 - HB ILE 100 # SUP 0.99 Upper HA LYS+ 44 - HB3 GLU- 45 5.05 13 0.13 0.28 + ++++++*++ ++ + # peak 3560 # SUP 3.99 HA LYS+ 44 - HB2 GLU- 45 # SUP 4.78 Upper HA ILE 48 - HB2 GLU- 50 5.50 7 0.29 1.35 * + + + + ++ # peak 3562 # SUP 3.39 HA LYS+ 44 - HB2 GLU- 50 # SUP 1.30 Upper HB3 LYS+ 20 - HG3 PRO 31 5.37 15 0.32 0.79 ++*+ ++++ +++++++ # peak 3637 # SUP 2.15 HB3 LYS+ 20 - HB ILE 29 # SUP 2.78 Upper HG2 GLU- 18 - QG2 THR 96 5.03 6 0.07 0.42 ++ + * ++ # peak 3639 # SUP 1.88 Upper HG2 GLU- 18 - QD1 ILE 19 5.50 6 0.10 0.43 + ++ * + + # peak 3641 # SUP 2.33 HG2 GLU- 18 - QG2 VAL 94 # SUP 0.73 HG2 GLU- 18 - HG12 ILE 19 # SUP 2.20 Upper HA LYS+ 44 - HG3 GLU- 45 5.24 13 0.28 0.70 + ++ *+++ + +++++ # peak 3645 # SUP 3.60 HA LYS+ 44 - HG2 GLU- 45 # SUP 4.31 HG3 GLU- 45 - HA ILE 48 # SUP 0.80 Upper HG3 GLU- 45 - HG3 GLU- 56 3.63 8 0.14 0.82 + + + + + * ++ # peak 3647 # SUP 0.51 HG2 GLU- 45 - HG3 GLU- 56 # SUP 0.75 HG3 GLU- 45 - HA1 GLY 58 # SUP 1.04 HG2 GLU- 45 - HA1 GLY 58 # SUP 1.30 Upper HG3 GLU- 75 - HA GLN 102 5.28 7 0.09 0.45 +++ * + + + # peak 3650 # SUP 1.08 HG3 GLU- 18 - HA HIS+ 98 # SUP 0.32 Upper HN LEU 43 - HB ILE 68 5.42 7 0.15 1.17 + ++ + + *+ # peak 3695 # SUP 3.50 HB ILE 68 - HN LYS+ 72 # SUP 0.59 Upper HB3 LYS+ 20 - HD2 PRO 31 5.13 9 0.11 0.34 ++ +*+ ++ + + # peak 3769 # SUP 2.68 HG13 ILE 19 - HD2 PRO 31 # SUP 1.68 Upper QD1 ILE 68 - HB3 MET 97 3.76 13 0.24 0.90 ++ + ++* +++ +++ + # peak 3797 # SUP 3.37 HB2 LEU 67 - QD1 ILE 68 # SUP 4.33 Upper HB2 PHE 34 - QD1 LEU 43 5.50 14 0.19 0.48 + +++ *+++++ ++ + + # peak 3831 # SUP 1.50 Upper QG1 VAL 94 - HG3 PRO 112 3.94 10 0.14 0.63 +++ *+ + +++ + # peak 3848 # SUP 3.28 QG1 VAL 94 - HB2 PRO 104 # SUP 1.26 Upper QG2 VAL 94 - HG3 PRO 112 3.93 6 0.06 0.27 *+ + ++ + # peak 3852 # SUP 2.01 QG2 VAL 94 - HB2 PRO 104 # SUP 0.92 Upper HB THR 61 - QG2 VAL 62 5.05 9 0.21 0.89 *+ + + ++ + ++ # peak 3876 # SUP 3.90 Upper HA VAL 73 - HA SER 77 5.06 8 0.15 0.79 + ++ + + + +* # peak 3882 # SUP 0.32 HA VAL 73 - HA ILE 101 # SUP 0.86 HA VAL 73 - HA ILE 100 # SUP 0.41 HA VAL 73 - HA ASN 76 # SUP 0.14 Upper QD PHE 21 - HB3 ARG+ 22 4.53 6 0.06 0.31 ++ + ++* # peak 302 # SUP 2.44 Upper QE PHE 34 - QG2 THR 38 4.57 12 0.16 0.42 ++ * + + + +++ +++ # peak 314 # SUP 1.47 Upper QD1 ILE 19 - QE PHE 34 4.54 8 0.13 0.60 + + ++ + + +* # peak 318 # SUP 2.30 HG12 ILE 19 - QE PHE 34 # SUP 2.10 Upper QG1 VAL 47 - HE3 TRP 51 4.11 8 0.17 0.77 * + + + + + + + # peak 380 # SUP 2.22 QG2 VAL 47 - HE3 TRP 51 # SUP 1.75 Upper HG LEU 74 - QE TYR 83 3.99 6 0.10 0.49 * + ++ + + # peak 480 # SUP 3.03 QG1 VAL 80 - QE TYR 83 # SUP 0.75 QG2 VAL 73 - QE TYR 83 # SUP 0.93 Upper HB3 SER 77 - QE TYR 83 4.84 10 0.16 0.64 +++ ++ + + *++ # peak 546 # SUP 0.57 HA LEU 74 - QE TYR 83 # SUP 2.18 Upper HA TYR 83 - QE TYR 83 5.03 6 0.16 0.62 ++* + ++ # peak 547 # SUP 2.22 Upper QD TYR 83 - HG3 ARG+ 84 4.71 18 0.31 0.73 ++++++++++++* +++++ # peak 551 # SUP 3.42 Upper QD2 LEU 74 - QD TYR 83 5.03 9 0.14 0.53 +* + ++ + + ++ # peak 553 # SUP 0.02 QG2 ILE 68 - QD TYR 83 # SUP 0.02 QD2 LEU 43 - QD TYR 83 # SUP 0.02 Upper QD1 LEU 74 - QD TYR 83 4.92 14 0.32 0.86 +++ ++++ +*+ +++ + # peak 554 # SUP 1.73 Upper QG2 ILE 19 - QD PHE 34 5.16 20 0.60 1.34 ++++++++++++++++++*+ # peak 563 # SUP 1.90 Upper QE PHE 21 - HB2 LEU 67 4.92 8 0.12 0.42 + + * + + + ++ # peak 571 # SUP 1.87 QE PHE 21 - HB3 ARG+ 22 # SUP 1.63 Upper HN LYS+ 66 - HB2 LEU 67 4.36 6 0.12 0.75 + +* + + + # peak 25 # SUP 0.02 HG LEU 23 - HN LYS+ 66 # SUP 0.02 HN LYS+ 66 - HB ILE 100 # SUP 0.02 HB3 ARG+ 22 - HN LYS+ 66 # SUP 0.02 Upper HN LEU 74 - QG2 ILE 101 3.94 12 0.32 1.49 ++ ++ + +++++ *+ # peak 32 # SUP 2.72 Upper HA GLU- 75 - HN GLN 102 4.66 10 0.27 1.08 * ++ ++ + ++ ++ # peak 45 # SUP 3.05 Upper HB3 GLU- 75 - HN ILE 101 4.13 6 0.09 0.50 + + * ++ + # peak 51 # SUP 4.70 Upper HG LEU 74 - HN ILE 101 4.56 9 0.17 0.53 + +*+ + ++ + + # peak 54 # SUP 5.50 Upper HB3 GLN 102 - HN ALA 103 4.11 7 0.13 0.40 + +++ + + * # peak 59 # SUP 3.42 Upper QD1 ILE 19 - HN MET 97 4.09 18 0.45 0.95 +++++*++ ++++++++ ++ # peak 69 # SUP 3.57 HG12 ILE 19 - HN MET 97 # SUP 4.14 QG2 VAL 94 - HN MET 97 # SUP 1.56 Upper HN LYS+ 20 - HN MET 97 4.78 13 0.34 1.81 + + + +++ ++++ +*+ # peak 73 # SUP 2.05 Upper HA SER 85 - HN THR 95 3.42 20 0.48 1.32 ++++++++*+++++++++++ # peak 91 # SUP 1.30 HN THR 95 - HA2 GLY 114 # SUP 1.14 Upper HN ARG+ 22 - HG12 ILE 29 4.58 7 0.11 0.51 *+ + + + + + # peak 135 # SUP 2.05 HN ARG+ 22 - QG2 ILE 29 # SUP 2.96 HN ARG+ 22 - HG12 ILE 68 # SUP 0.80 Upper HG LEU 17 - HN THR 96 4.51 10 0.28 1.40 + +++ ++++* + # peak 162 # SUP 3.37 HB ILE 19 - HN THR 96 # SUP 1.59 Upper HA ILE 48 - HN TRP 51 3.65 10 0.14 0.57 +* ++ + ++ + + + # peak 170 # SUP 2.66 HN TRP 51 - HD2 PRO 52 # SUP 3.01 Upper HA LEU 17 - HN THR 96 4.32 16 0.47 1.12 ++++ * ++++ +++ ++++ # peak 210 # SUP 3.34 Upper HB3 LEU 17 - HN THR 96 4.46 7 0.16 0.81 + ++ *+ + + # peak 214 # SUP 3.12 Upper HN GLU- 56 - HG3 GLU- 56 4.43 10 0.13 0.53 + + +++ + + *+ + # peak 229 # SUP 2.64 Upper HN ALA 42 - HG LEU 43 3.44 19 0.51 0.99 ++++++++++++++++*+ + # peak 233 # SUP 0.81 Upper HN GLU- 18 - HG2 GLU- 18 4.10 10 0.19 0.49 + ++ * + ++ ++ + # peak 243 # SUP 5.83 Upper HN LYS+ 78 - HG3 LYS+ 78 4.26 6 0.11 0.52 ++ + + *+ # peak 301 # SUP 4.17 Upper HG2 PRO 104 - HN VAL 122 4.48 11 0.27 0.74 + +++* ++ ++ + + # peak 363 # SUP 0.96 HG2 PRO 104 - HN CYS 121 # SUP 0.85 HB3 PRO 104 - HN VAL 122 # SUP 1.07 HB3 PRO 104 - HN CYS 121 # SUP 0.87 Upper HB3 ARG+ 53 - HN LYS+ 55 3.80 13 0.19 0.69 + ++ +++++ + + * ++ # peak 413 # SUP 1.82 Upper HB3 GLU- 18 - HN LYS+ 113 4.24 14 0.38 1.04 + ++++ + +++ ++ * ++ # peak 442 # SUP 4.40 HB VAL 94 - HN LYS+ 113 # SUP 1.57 Upper HN LEU 90 - HA PRO 116 4.74 8 0.15 1.12 + + +*+ + ++ # peak 497 # SUP 1.58 Upper HN VAL 99 - QD1 ILE 101 5.11 6 0.23 1.58 ++ + ++* # peak 541 # SUP 1.90 QD1 LEU 23 - HN VAL 99 # SUP 1.52 Upper HN ASN 119 - HA LYS+ 120 3.79 11 0.12 0.32 ++ ++ ++ + +*+ + # peak 695 # SUP 1.63 Upper HN ASN 119 - HB3 LYS+ 120 4.41 9 0.13 0.40 + +*+ + + ++ + # peak 699 # SUP 1.63 Upper HN LYS+ 81 - HG3 ARG+ 84 4.26 15 0.36 1.04 + ++++ +* ++ ++ ++++ # peak 707 # SUP 1.89 Upper HA LYS+ 44 - HN THR 46 4.93 6 0.05 0.29 + + *+ ++ # peak 716 # SUP 3.26 Upper HN GLU- 50 - HG3 GLU- 50 3.85 10 0.18 0.70 + ++ ++ +++ *+ # peak 726 # SUP 4.15 Upper HN GLU- 64 - HN VAL 65 3.88 8 0.09 0.49 + ++ * + + ++ # peak 744 # SUP 4.17 Upper HN GLU- 45 - QG2 VAL 62 4.02 14 0.24 0.72 +++++ *++ ++ + ++ + # peak 750 # SUP 2.09 Upper HN GLU- 45 - HB3 LEU 67 4.49 19 0.75 1.19 *+++++++++++++++++ + # peak 752 # SUP 0.89 HG LEU 43 - HN GLU- 45 # SUP 0.89 Upper HN THR 39 - HG LEU 43 4.15 7 0.13 0.66 + + + + + * + # peak 807 # SUP 0.75 Upper HN THR 39 - HA VAL 40 4.65 19 0.26 0.34 +++++*+++++++ ++++++ # peak 808 # SUP 1.05 Upper HN SER 27 - HA ILE 48 4.26 20 0.52 0.75 +++++++++++++*++++++ # peak 817 # SUP 1.03 Upper HN THR 38 - QG1 VAL 40 4.56 9 0.15 0.62 + ++++ + *++ # peak 864 # SUP 1.42 Upper HN VAL 87 - HB2 SER 88 3.96 11 0.14 0.61 + + ++ + *+++++ # peak 871 # SUP 3.25 Upper HN GLU- 64 - HA VAL 65 4.55 7 0.23 0.88 + + + + + * + # peak 892 # SUP 2.18 Upper HN ASP- 82 - HG3 ARG+ 84 4.08 8 0.09 0.29 +* + + + + + + # peak 907 # SUP 3.67 HG3 LYS+ 78 - HN ASP- 82 # SUP 2.96 Upper HN SER 41 - HA ALA 42 4.42 20 0.53 0.63 +++++++++++++++++++* # peak 934 # SUP 1.31 Upper HN ASN 57 - HA1 GLY 58 4.48 17 0.36 0.61 ++ ++++++++*+++++ + # peak 942 # SUP 3.81 Upper HB3 LYS+ 55 - HN ASN 57 4.48 16 0.30 0.80 ++++ + ++*+++++++ + # peak 945 # SUP 1.04 Upper HD21 ASN 57 - HA1 GLY 58 4.03 8 0.09 0.33 +++ + * + + + # peak 960 # SUP 2.62 Upper HD22 ASN 57 - HA1 GLY 58 4.29 13 0.23 0.77 ++++++ + + * + ++ + # peak 964 # SUP 2.62 Upper HN GLY 26 - HN SER 27 4.11 8 0.09 0.50 ++ + + +*+ + # peak 1031 # SUP 2.61 Upper HB2 PRO 59 - HN THR 61 4.17 8 0.17 0.72 + ++ *+ + ++ # peak 1037 # SUP 2.78 HB3 PRO 59 - HN THR 61 # SUP 2.79 Upper HN THR 61 - HG2 GLU- 64 4.62 13 0.54 1.54 + ++ +++++ ++*+ + # peak 1039 # SUP 0.66 HN THR 61 - HB VAL 62 # SUP 2.73 Upper QD1 ILE 48 - HN THR 61 4.64 12 0.24 0.68 +++ + + ++*++ + + # peak 1044 # SUP 2.78 HG13 ILE 48 - HN THR 61 # SUP 0.75 Upper HE1 TRP 51 - HN GLY 58 4.80 8 0.23 1.18 + + ++ + * + + # peak 1066 # SUP 1.32 Upper HD3 PRO 31 - HN LYS+ 32 4.92 11 0.16 0.28 + ++++ + + +++ * # peak 1102 # SUP 2.91 HA1 GLY 30 - HN LYS+ 32 # SUP 2.77 Upper HE1 TRP 51 - HB3 ASN 57 5.23 6 0.17 0.76 + + + * + + # peak 1114 # SUP 0.90 HE1 TRP 51 - HA2 GLY 58 # SUP 1.38 HE1 TRP 51 - HA1 GLY 58 # SUP 0.75 Upper HE1 TRP 51 - HB3 ARG+ 53 4.40 14 0.17 0.46 +++++ *++++ +++ + # peak 1117 # SUP 1.30 HB3 GLU- 50 - HE1 TRP 51 # SUP 1.65 Upper HE1 TRP 51 - HG3 LYS+ 55 5.03 15 0.27 0.67 +++ +++++*+ + ++++ # peak 1118 # SUP 1.38 Upper HN LYS+ 20 - HA2 GLY 30 4.54 19 0.36 0.91 +++++++++++++*++++ + # peak 1163 # SUP 1.36 Upper HN VAL 47 - HA ILE 48 4.64 20 0.40 0.54 ++++++++++*+++++++++ # peak 1170 # SUP 4.61 Upper HG2 LYS+ 78 - HN LYS+ 81 5.50 10 0.13 0.56 +++ + ++ + ++* # peak 1182 # SUP 0.97 Upper HN GLU- 45 - QG2 THR 46 4.38 8 0.09 0.35 *+++ ++ ++ # peak 1183 # SUP 3.91 Upper HA VAL 94 - HN THR 96 5.50 16 0.24 0.93 ++ + ++++ ++++++* ++ # peak 1189 # SUP 2.00 Upper HG LEU 74 - HN VAL 99 5.50 14 0.31 0.74 + +*++ + +++++ +++ # peak 1192 # SUP 2.37 Upper HG LEU 74 - HN VAL 99 5.50 6 0.09 0.48 + ++ + +* # peak 1196 # SUP 2.37 HG13 ILE 19 - HN VAL 99 # SUP 0.75 Upper HG2 PRO 116 - HN MET 118 5.50 7 0.09 0.45 + + + * ++ + # peak 1200 # SUP 1.13 Upper HN ASN 89 - HA PRO 116 5.50 10 0.13 0.53 + ++ + *+ + + + + # peak 1204 # SUP 1.33 HN ASN 89 - HA ASP- 115 # SUP 1.00 Upper HG2 GLU- 18 - HN THR 96 5.50 10 0.33 1.42 + + * + + ++ + ++ # peak 1212 # SUP 3.97 Angle PSI ILE 19 124.00 144.00 13 7.59 17.58 + ++++++ ++ +* ++ Angle PHI LYS+ 20 204.00 242.00 15 8.24 16.45 ++++++++ ++ +* + ++ Angle PSI PHE 21 106.00 132.00 11 5.76 17.07 + ++ ++ * + ++++ Angle PSI ILE 29 109.00 149.00 6 3.04 12.57 + + ++ * + Angle PSI PRO 31 128.00 150.00 10 5.77 19.22 + ++++ ++ + *+ Angle PSI LYS+ 32 137.00 157.00 10 5.35 12.25 +++* + ++ ++ + Angle PSI ALA 33 120.00 148.00 13 7.58 14.90 + ++ ++*++++ + + + Angle PHI PHE 34 222.00 260.00 6 2.38 11.05 + + + * + + Angle PHI SER 41 281.00 301.00 11 4.54 8.03 + + ++++ + +*+ + Angle PHI ALA 42 282.00 302.00 14 7.46 12.71 ++++++ ++++ + + * + Angle PSI ALA 42 314.00 334.00 15 8.48 16.58 +++++ +++++++ +* + Angle PHI LEU 43 283.00 303.00 10 6.84 14.55 + + + ++ + +++ * Angle PHI GLU- 45 283.00 303.00 16 9.82 24.35 + +++ ++ ++++*+ ++++ Angle PSI GLU- 45 311.00 337.00 13 8.01 19.18 +++++ + + + *++ + + Angle PHI THR 46 286.00 306.00 11 7.24 21.07 *+++ ++ + +++ + Angle PHI VAL 47 286.00 306.00 18 12.45 28.31 ++++++ +++ ++++*++++ Angle PSI VAL 47 304.00 324.00 9 5.56 18.46 + + + +++ + * + Angle PHI ILE 48 291.00 311.00 8 4.79 15.18 + + ++ + +*+ Angle PSI ARG+ 53 314.00 334.00 20 16.20 20.30 ++++++++++++*+++++++ Angle PHI GLU- 54 256.00 286.00 16 9.77 17.32 ++++++ +*++++++ ++ Angle PSI GLU- 54 331.00 13.00 6 3.48 17.70 *+ + + + + Angle PHI THR 61 232.00 276.00 16 13.37 25.53 ++++ + +++++*++ +++ Angle PSI THR 61 147.00 175.00 13 16.21 51.96 ++ ++++++++ * ++ Angle PHI VAL 62 289.00 309.00 16 12.19 27.78 +++++*+++++++ ++ + Angle PSI VAL 65 92.00 130.00 19 16.83 29.01 *++++++++++++++++++ Angle PHI LYS+ 66 235.00 281.00 19 14.99 27.44 ++++++++++++++++*++ Angle PSI LYS+ 66 118.00 152.00 12 6.12 11.58 ++ +* ++++ ++ + + Angle PHI LEU 67 223.00 259.00 12 6.12 16.03 ++ ++ + * +++ + + + Angle PSI LEU 67 135.00 155.00 20 15.60 28.67 +++++++++++++++++*++ Angle PHI ILE 68 227.00 253.00 19 16.50 35.81 ++++++++++++++ ++*++ Angle PSI ILE 68 110.00 146.00 12 7.17 17.88 + +++* ++ + ++++ Angle PHI SER 69 218.00 274.00 15 11.42 25.64 + ++++ * +++++++++ Angle PHI SER 85 256.00 276.00 7 5.43 26.65 + + ++ * + + Angle PSI ALA 93 109.00 151.00 10 5.55 18.03 + + + +* ++ +++ Angle PHI VAL 94 245.00 279.00 11 7.13 24.28 + ++ ++ * ++ +++ Angle PSI VAL 94 119.00 147.00 7 4.46 18.58 + + + + + * + Angle PHI THR 95 219.00 273.00 6 2.80 10.37 + + ++ +* Angle PSI THR 95 113.00 139.00 15 11.44 33.24 + *++ + +++++++++ + Angle PHI THR 96 246.00 294.00 12 10.39 37.06 ++ + *+ ++ +++ + + Angle PSI THR 96 116.00 146.00 16 13.09 28.15 ++++*++ ++ + ++ ++++ Angle PHI MET 97 248.00 292.00 15 12.70 30.42 ++ ++ + + ++ ++++*++ Angle PSI MET 97 120.00 166.00 16 18.15 72.95 ++++ +++ ++++*+ +++ Angle PHI HIS+ 98 248.00 288.00 17 17.06 41.94 +++++++++ ++++*+ ++ Angle PSI HIS+ 98 121.00 149.00 19 22.22 39.41 +++++++++++++++ ++*+ Angle PHI VAL 99 242.00 268.00 19 20.88 41.46 +++++++++++++++ ++*+ Angle PSI VAL 99 121.00 143.00 15 19.61 52.74 ++++++++ + + +++ +* Angle PHI ILE 100 227.00 273.00 13 16.51 46.94 +*++++++ + + ++ + Angle PSI ILE 100 113.00 143.00 17 21.73 51.27 ++ +++ +++++++ ++*++ Angle PHI ILE 101 252.00 274.00 18 23.80 56.70 ++ ++++++++++++ +*++ Angle PSI ILE 101 107.00 131.00 20 13.84 36.24 +++++++++++++++*++++ Angle PHI GLN 102 231.00 287.00 12 8.26 26.52 +++ ++ ++ + +*+ + Angle PSI GLN 102 122.00 152.00 13 6.48 14.93 + +++ ++++ +*++ + 173 violated distance constraints. 52 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 4.60 +/- 1.21 A (3.29..8.99 A) Average heavy atom RMSD to mean : 5.22 +/- 1.20 A (3.87..9.50 A)