Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 186.51 116 227.6 2.00 128 77.4 0.68 43 565.6 21.14 2 188.22 126 229.1 2.08 130 76.2 0.67 39 521.9 24.62 3 189.68 117 233.8 2.21 145 82.6 0.59 46 566.6 28.92 4 190.53 121 233.8 2.02 123 77.5 0.76 45 554.2 28.85 5 191.59 116 226.4 2.03 123 75.1 0.83 37 539.8 25.31 6 194.62 131 229.7 2.05 127 78.4 0.74 40 538.7 34.91 7 195.49 114 237.2 1.96 146 82.9 0.75 36 477.1 28.30 8 195.62 125 232.6 2.10 140 81.1 0.64 43 557.1 33.31 9 195.85 116 233.9 2.11 151 80.6 0.69 43 515.4 22.89 10 196.13 124 233.7 2.39 135 79.4 0.83 41 509.5 21.53 11 197.01 126 232.5 1.87 149 89.1 0.77 50 606.6 26.61 12 197.21 123 232.8 2.08 126 77.6 0.68 39 537.6 29.91 13 198.17 126 236.0 2.29 137 81.5 0.69 37 522.3 33.93 14 198.18 115 235.7 1.96 129 75.6 0.64 44 554.8 35.36 15 198.48 118 237.4 2.14 139 79.1 0.67 42 562.0 30.82 16 198.54 115 233.0 2.08 145 80.8 0.67 38 503.0 27.18 17 198.94 119 231.0 1.93 137 77.8 0.87 43 633.6 77.98 18 198.98 112 236.2 1.95 154 83.0 0.69 44 556.8 27.87 19 199.18 117 239.0 1.98 146 80.8 0.69 42 558.9 36.24 20 199.45 116 224.6 1.99 145 83.5 0.75 44 601.3 30.92 Ave 195.42 120 232.8 2.06 138 80.0 0.71 42 549.1 31.33 +/- 3.87 5 3.7 0.12 9 3.2 0.07 3 36.1 11.55 Min 186.51 112 224.6 1.87 123 75.1 0.59 36 477.1 21.14 Max 199.45 131 239.0 2.39 154 89.1 0.87 50 633.6 77.98 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.60 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN ILE 100 - HB3 GLN 101 2.95 16 0.69 0.87 ++ +++*+ ++++++ + ++ # peak 241 # SUP 7.89 HB3 GLN 101 - HN ARG+ 103 # SUP 4.86 HN ARG+ 103 - HB VAL 104 # SUP 6.05 QB ARG+ 70 - HN TRP 72 # SUP 3.48 HN ARG+ 103 - HG LEU 122 # SUP 2.18 Upper HN LEU 87 - HA VAL 88 4.20 19 0.68 0.80 ++++++++++* ++++++++ # peak 376 # SUP 6.06 Upper HA GLN 82 - HN GLU- 85 3.98 9 0.58 0.95 ++ ++ ++ ++* # peak 385 # SUP 4.18 HN GLU- 85 - HA LEU 89 # SUP 1.09 Upper HN GLY 57 - HE22 GLN 59 4.96 20 1.46 1.71 ++++++++++++++*+++++ # peak 399 # SUP 2.97 HN GLY 57 - HZ PHE 92 # SUP 1.19 Upper QE PHE 47 - HN LEU 93 5.20 16 0.77 1.10 ++ +++++ +++++++*+ # peak 441 # SUP 1.04 Upper HN GLY 110 - HN GLU- 114 5.44 14 0.68 0.87 +++++++++ + + ++ * # peak 539 # SUP 6.56 HN GLY 110 - HN LEU 118 # SUP 1.26 Upper HN SER 111 - HA GLU- 114 4.37 20 0.96 1.18 ++++++++++*+++++++++ # peak 555 # SUP 3.99 HA GLU- 85 - HN SER 111 # SUP 1.50 Upper HA PRO 109 - HN ALA 115 4.72 20 1.00 1.35 ++++++++++*+++++++++ # peak 573 # SUP 7.81 Upper HN HIS 51 - HB2 GLN 64 5.47 19 0.91 1.26 +++++*++++++++++ +++ # peak 786 # SUP 1.76 HN HIS 51 - HG2 PRO 97 # SUP 1.21 HN HIS 51 - QG GLU- 54 # SUP 0.94 Upper HN GLN 59 - HB2 LEU 62 5.21 16 0.73 0.98 +*+++ ++++++++ + ++ # peak 838 # SUP 4.81 Upper HN GLN 59 - HG LEU 62 5.24 7 0.29 1.04 * + + ++ + + # peak 839 # SUP 4.61 HN GLN 59 - QB ALA 115 # SUP 0.24 Upper HN ALA 63 - HG2 GLU- 113 4.79 8 0.47 0.75 +* + ++ ++ + # peak 896 # SUP 3.57 HG3 GLN 59 - HN ALA 63 # SUP 4.15 Upper HE21 GLN 64 - QD1 LEU 68 5.42 8 0.56 0.99 *+++ + + + + # peak 920 # SUP 3.55 Upper HE22 GLN 64 - QD1 LEU 68 5.50 8 0.49 0.89 *+ + + +++ + # peak 929 # SUP 4.55 Upper HN VAL 77 - HB3 ARG+ 78 4.29 8 0.50 0.86 + ++ ++* ++ # peak 1019 # SUP 8.49 Upper HN GLN 82 - HG2 GLU- 85 3.64 13 0.92 2.39 +++ ++ +*+ ++++ + # peak 1057 # SUP 0.02 HN GLN 82 - HG2 GLU- 114 # SUP 0.02 HG2 GLU- 76 - HN GLN 82 # SUP 0.02 HG2 GLU- 67 - HN GLN 82 # SUP 0.02 Upper HB3 ARG+ 78 - HN MET 83 4.21 6 0.32 1.04 + ++ * ++ # peak 1077 # SUP 5.21 HB3 LEU 73 - HN MET 83 # SUP 12.21 Upper HB2 MET 83 - HN LEU 86 3.95 14 0.82 1.58 +++ + + *++ ++++++ # peak 1093 # SUP 5.20 HG3 GLU- 81 - HN LEU 86 # SUP 1.26 Upper HN ALA 95 - QD1 LEU 96 4.86 6 0.47 0.89 + + +* ++ # peak 1113 # SUP 6.28 Upper QB TYR 52 - HN ALA 95 5.47 16 0.66 0.82 ++ +++++ ++++++ *++ # peak 1114 # SUP 1.74 Upper HN GLU- 90 - QD2 LEU 93 4.16 6 0.50 0.88 ++ * + ++ # peak 1147 # SUP 3.38 QD1 LEU 65 - HN GLU- 90 # SUP 2.40 HG LEU 73 - HN GLU- 90 # SUP 0.43 HB3 LEU 73 - HN GLU- 90 # SUP 0.70 Upper HN GLU- 90 - QD1 LEU 93 4.62 8 0.55 0.95 +++ + + ++ * # peak 1148 # SUP 2.41 HB3 LEU 73 - HN GLU- 90 # SUP 0.70 Upper HN GLN 91 - QD PHE 92 5.11 20 0.77 0.84 ++++++++*+++++++++++ # peak 1149 # SUP 3.88 HN GLN 91 - HZ PHE 92 # SUP 2.68 Upper QD2 LEU 65 - HN GLN 91 5.03 7 0.54 0.93 + +* + ++ + # peak 1153 # SUP 5.46 HG2 ARG+ 44 - HN GLN 91 # SUP 0.87 Upper QG2 VAL 88 - HN GLN 91 4.20 20 0.87 0.98 +++++++++++++++++++* # peak 1160 # SUP 2.95 HN GLN 91 - QG1 VAL 119 # SUP 1.37 Upper HG LEU 89 - HN PHE 92 4.28 20 0.95 1.26 ++++++++++++++++*+++ # peak 1167 # SUP 4.63 HB3 LEU 87 - HN PHE 92 # SUP 0.80 Upper HN LEU 96 - HG LEU 96 3.61 8 0.28 0.84 +++ + ++ +* # peak 1185 # SUP 7.66 QB ALA 61 - HN LEU 96 # SUP 0.30 Upper HB2 ARG+ 103 - HN GLN 105 3.48 18 0.83 1.24 ++++++++ +++*+++++ + # peak 1217 # SUP 4.33 HG LEU 93 - HN GLN 105 # SUP 1.50 Upper HB VAL 104 - HN GLN 107 3.50 20 1.00 1.17 +*++++++++++++++++++ # peak 1234 # SUP 3.43 HB2 ARG+ 103 - HN GLN 107 # SUP 2.74 HN GLN 107 - HB2 PRO 109 # SUP 1.66 Upper QD1 LEU 65 - HN GLU- 113 5.48 7 0.59 0.87 +++ + +* + # peak 1273 # SUP 2.60 Upper HN GLU- 114 - HG2 GLU- 114 3.65 7 0.27 0.88 + +++* ++ # peak 1276 # SUP 7.04 Upper HA LEU 87 - HG LEU 87 3.37 7 0.52 0.78 + + + * + + + # peak 347 # SUP 6.80 HG LEU 86 - HA LEU 87 # SUP 6.55 Upper HA GLU- 114 - HG2 GLU- 114 3.20 13 0.59 1.03 ++++++*++ + ++ + # peak 504 # SUP 4.91 Upper HA LEU 122 - QD2 LEU 122 2.72 9 0.35 0.72 ++ + + *+++ + # peak 565 # SUP 6.80 HA LEU 122 - QD1 LEU 122 # SUP 6.41 QD1 ILE 100 - HA LEU 122 # SUP 1.47 Upper HA LEU 118 - QD2 LEU 118 2.64 14 0.65 1.03 +++++* + + ++++++ # peak 887 # SUP 5.97 HA ARG+ 103 - QD2 LEU 118 # SUP 0.57 Upper HA GLU- 85 - HG2 GLU- 85 3.40 12 0.64 0.86 ++* ++ ++ + ++ ++ # peak 1390 # SUP 3.64 Upper HA1 GLY 39 - QB ALA 42 4.40 6 0.50 1.02 * + + + + + # peak 1510 # SUP 2.07 Upper HG3 PRO 98 - HN GLN 101 4.30 14 1.21 2.08 ++ +++++*+ +++ ++ # peak 1563 # SUP 1.31 HG3 PRO 98 - HN GLY 127 # SUP 0.02 Upper QG2 ILE 100 - HG3 GLN 101 3.36 7 0.51 0.83 ++ + + +* + # peak 1612 # SUP 8.54 QG2 ILE 100 - HB2 GLN 101 # SUP 7.36 QB GLU- 99 - QG2 ILE 100 # SUP 6.68 HB3 PRO 97 - QG2 ILE 100 # SUP 5.36 Upper QB ALA 43 - HB2 TRP 72 3.95 8 0.48 0.85 +*++ ++ + + # peak 1630 # SUP 3.36 QB ALA 43 - HB2 PHE 47 # SUP 2.35 Upper QB ALA 43 - HN TRP 72 3.63 18 1.15 1.50 ++++++++ ++++* +++++ # peak 1652 # SUP 2.94 QB ALA 43 - HZ2 TRP 72 # SUP 6.02 QB ALA 43 - QE PHE 47 # SUP 2.63 Upper QB ALA 116 - HN VAL 119 3.70 20 0.96 1.16 ++++++++*+++++++++++ # peak 1660 # SUP 0.91 HN GLN 91 - QB ALA 116 # SUP 0.58 Upper HN GLU- 60 - QB ALA 61 3.87 9 0.58 0.66 + * +++ + +++ # peak 1671 # SUP 6.76 Upper QG2 ILE 100 - HE21 GLN 101 4.77 9 0.54 0.79 + ++ +*+ + ++ # peak 1675 # SUP 6.53 HN ALA 95 - QG2 ILE 100 # SUP 3.23 Upper QB ALA 63 - HA GLU- 113 4.07 9 0.63 0.86 ++++++ ++ * # peak 1696 # SUP 1.95 HA GLU- 113 - QB ALA 117 # SUP 2.59 QB ALA 63 - HA ARG+ 66 # SUP 0.90 HD3 PRO 58 - QB ALA 63 # SUP 0.59 HD3 PRO 58 - QB ALA 117 # SUP 1.49 QB ALA 63 - HD3 PRO 112 # SUP 0.39 HA VAL 104 - QB ALA 117 # SUP 0.65 Upper QB TYR 52 - QB ALA 95 3.54 18 0.71 0.90 ++++++++ +++++++ *++ # peak 1713 # SUP 4.58 Upper QE PHE 50 - QB ALA 95 3.70 11 0.65 1.08 *+++ ++++ + + + # peak 1723 # SUP 4.21 Upper QG2 VAL 77 - HB3 ARG+ 78 3.24 8 0.57 0.68 + + + + + *++ # peak 1729 # SUP 10.02 HB3 LEU 73 - QG2 VAL 77 # SUP 1.80 Upper HD2 PRO 75 - QG2 VAL 77 4.72 8 0.55 0.80 ++ + + + *+ + # peak 1735 # SUP 6.32 QG2 VAL 77 - HB3 SER 79 # SUP 3.25 Upper QG2 THR 56 - HE22 GLN 64 4.19 12 0.57 0.91 ++ ++ ++++ *+ + + # peak 1770 # SUP 1.31 Upper HA LEU 73 - QD2 LEU 73 3.21 6 0.43 0.90 + + +* + + # peak 1783 # SUP 9.23 Upper HN LEU 73 - QD2 LEU 73 3.76 12 0.56 1.08 ++ + +++ + + +*++ # peak 1789 # SUP 11.23 Upper HD2 ARG+ 44 - HB2 LEU 45 3.97 13 0.99 2.01 ++ + ++++++ * +++ # peak 1818 # SUP 5.91 HD2 ARG+ 44 - HB3 LEU 73 # SUP 1.02 Upper HA ALA 43 - HB2 LEU 45 3.80 15 0.68 0.92 +++*+++++ ++ + ++ + # peak 1875 # SUP 4.98 Upper HA LEU 86 - HB3 LEU 89 4.31 10 0.66 1.31 + ++ ++*++++ # peak 1886 # SUP 2.61 HB3 LEU 73 - HA LEU 86 # SUP 2.89 Upper HG2 GLU- 41 - HG LEU 73 4.83 9 0.64 1.59 + +++ + + ++ * # peak 1913 # SUP 1.08 HG2 PRO 40 - HG LEU 73 # SUP 0.76 HG LEU 73 - HB2 LEU 89 # SUP 0.30 HB2 GLN 64 - HG LEU 73 # SUP 0.20 HG LEU 73 - HB VAL 88 # SUP 0.02 Upper HN LEU 45 - HG LEU 45 3.55 8 0.64 0.92 + + + + ++*+ # peak 1949 # SUP 8.21 Upper HA GLU- 99 - HN GLN 101 4.29 15 0.72 0.99 ++*+++ ++++++ + ++ # peak 2032 # SUP 6.91 Upper HB3 HIS 51 - HB3 PRO 97 4.43 20 1.94 2.21 ++*+++++++++++++++++ # peak 2044 # SUP 1.48 HB3 HIS 51 - QB GLU- 54 # SUP 0.25 Upper HB2 HIS 51 - HG2 PRO 97 4.17 19 0.88 1.07 ++*+++++++++++++ +++ # peak 2047 # SUP 2.55 HB2 HIS 51 - QG GLU- 54 # SUP 1.90 Upper HB2 HIS 51 - QG GLU- 53 4.36 20 0.79 0.93 ++++*+++++++++++++++ # peak 2048 # SUP 4.67 Upper HB2 HIS 51 - HB3 GLU- 53 4.83 20 0.94 1.40 ++++++++++++++++*+++ # peak 2050 # SUP 2.25 Upper HB THR 56 - HG2 GLU- 60 4.04 11 0.62 1.38 + + ++++++*+ + # peak 2104 # SUP 3.09 Upper HG3 GLN 59 - HN GLU- 60 3.96 7 0.29 0.88 +* ++ ++ + # peak 2220 # SUP 6.32 Upper HG2 GLN 59 - HN GLU- 60 4.12 13 0.71 1.10 ++ +++++ +*+ + + + # peak 2224 # SUP 6.76 Upper HN GLU- 60 - HA ALA 61 4.35 7 0.58 0.74 ++ * + ++ + # peak 2256 # SUP 4.93 HN GLN 105 - HA GLN 107 # SUP 2.58 HN GLN 105 - HA ARG+ 108 # SUP 1.62 Upper HB3 LEU 62 - HN ALA 116 4.31 20 1.05 1.19 +++++*++++++++++++++ # peak 2297 # SUP 2.51 HB3 LEU 62 - HN LEU 89 # SUP 0.75 HN GLN 59 - HB3 LEU 62 # SUP 5.26 Upper HG3 GLN 64 - HN LEU 65 4.09 13 0.61 1.06 ++ ++ ++++*+ +++ # peak 2352 # SUP 9.21 Upper HE22 GLN 64 - HD3 ARG+ 66 5.25 10 0.61 0.98 + + +++++ * + + # peak 2433 # SUP 1.36 Upper HE22 GLN 64 - HD2 ARG+ 66 5.41 10 0.57 0.74 ++ + + +++ * + + # peak 2435 # SUP 1.57 Upper HN PHE 50 - QD1 LEU 68 4.24 20 0.88 1.04 ++++++*+++++++++++++ # peak 2509 # SUP 0.02 QD1 LEU 68 - QD PHE 92 # SUP 0.02 QD1 LEU 68 - HN LEU 96 # SUP 0.02 HE22 GLN 59 - QD1 LEU 68 # SUP 0.02 QD1 LEU 68 - HZ PHE 92 # SUP 0.02 Upper QD2 LEU 68 - HN CYS 69 3.67 16 0.74 1.06 + ++ *++++ ++++++++ # peak 2535 # SUP 7.78 HN LEU 65 - QD2 LEU 68 # SUP 1.74 Upper HA CYS 69 - HB2 TRP 72 4.25 18 0.89 1.12 +++*++++ +++++ +++++ # peak 2536 # SUP 5.22 Upper HA CYS 69 - HB3 TRP 72 4.50 6 0.40 0.75 + + + + * + # peak 2553 # SUP 5.41 Upper HD2 ARG+ 70 - HN ARG+ 74 5.03 17 0.86 1.23 ++ +*++++ +++++++++ # peak 2606 # SUP 4.88 Upper HG2 GLN 71 - HB3 LEU 73 4.33 19 0.79 1.08 +++ *+++++++++++++++ # peak 2614 # SUP 5.94 HG2 GLN 71 - QG ARG+ 74 # SUP 1.84 Upper QB ALA 43 - HB2 TRP 72 4.52 11 0.51 0.72 + *++++ + ++ + + # peak 2635 # SUP 3.36 HB2 TRP 72 - HB3 LEU 73 # SUP 11.38 Upper HN ARG+ 44 - HB3 TRP 72 5.33 7 0.48 1.11 + + + + * + + # peak 2643 # SUP 2.00 Upper HB2 TRP 72 - HN ARG+ 74 5.00 13 0.63 0.95 + + + ++ + ++ +*+++ # peak 2647 # SUP 5.46 Upper HG LEU 45 - HN CYS 49 4.00 20 0.83 1.24 ++++++*+++++++++++++ # peak 2673 # SUP 0.99 QG ARG+ 74 - HN ARG+ 78 # SUP 0.38 QG ARG+ 74 - HN LEU 84 # SUP 0.58 Upper QB PRO 75 - HB2 LYS+ 80 2.93 12 0.64 1.03 ++++ + + ++ +++* # peak 2696 # SUP 2.21 Upper HN ARG+ 74 - HD2 PRO 75 3.93 16 0.70 0.96 ++++ +++ ++++* ++++ # peak 2706 # SUP 6.45 Upper HN LEU 73 - HD2 PRO 75 4.59 20 1.62 1.87 +++++++++++*++++++++ # peak 2707 # SUP 3.29 Upper HB VAL 77 - HB3 ARG+ 78 4.04 12 0.53 1.11 ++ +++ +++*++ + # peak 2776 # SUP 7.89 Upper HN SER 79 - HA GLN 82 3.54 20 0.89 1.21 ++++++++++++++++++*+ # peak 2933 # SUP 2.46 Upper HB3 LEU 73 - HG2 MET 83 4.56 10 0.62 1.30 +++ ++ + +* ++ # peak 2961 # SUP 8.79 HG2 MET 83 - QD2 LEU 87 # SUP 0.95 Upper HB3 LEU 73 - HA MET 83 3.55 20 1.70 1.99 +++++++++++++++++++* # peak 2974 # SUP 9.27 Upper QD1 LEU 73 - HG LEU 84 3.73 7 0.50 1.19 +++*+ ++ # peak 2993 # SUP 4.13 HB3 LEU 73 - HG LEU 84 # SUP 7.19 Upper HB3 LEU 73 - QB LEU 84 3.17 14 0.96 1.54 +++++++ +++*++ + # peak 2999 # SUP 10.55 QB LEU 84 - HB3 LEU 89 # SUP 1.75 QB LEU 84 - HB3 LEU 86 # SUP 3.27 Upper HD2 PRO 75 - QD1 LEU 84 3.44 11 0.68 1.35 ++ ++ *++ ++++ # peak 3006 # SUP 5.13 Upper QB LEU 84 - HN LEU 86 3.71 8 0.60 0.89 ++ + + ++ +* # peak 3009 # SUP 7.65 HD1 TRP 72 - QB LEU 84 # SUP 2.10 Upper HG LEU 84 - HN GLU- 85 3.97 12 0.64 1.07 ++++* ++++++ + # peak 3021 # SUP 6.25 Upper HN ARG+ 66 - QD1 LEU 84 4.53 12 0.66 1.24 ++*++ +++ ++++ # peak 3027 # SUP 2.68 HN LEU 65 - QD1 LEU 84 # SUP 0.76 Upper HG3 GLU- 81 - QD1 LEU 84 4.09 12 0.78 1.77 + ++ *+++++ +++ # peak 3028 # SUP 4.36 Upper HG2 GLU- 81 - QD1 LEU 84 4.12 10 0.55 0.88 ++* ++ +++ ++ # peak 3029 # SUP 3.84 QD1 LEU 84 - HG2 GLU- 85 # SUP 3.67 HG2 GLU- 85 - QD1 LEU 87 # SUP 2.34 HG2 GLU- 85 - QD2 LEU 89 # SUP 0.14 HB3 LEU 73 - HG2 GLU- 85 # SUP 2.35 Upper HB2 SER 79 - HG2 GLU- 81 4.62 6 0.46 1.44 + ++ *+ + # peak 3034 # SUP 1.67 HA SER 79 - HG2 GLU- 81 # SUP 1.70 HB2 SER 79 - HG2 GLU- 85 # SUP 0.02 Upper HG2 GLU- 85 - HN SER 111 4.52 19 1.42 2.02 ++++++++++++++* ++++ # peak 3039 # SUP 1.19 Upper QB GLU- 85 - HN SER 111 4.03 9 0.58 1.44 ++ ++ ++ + +* # peak 3041 # SUP 3.50 Upper QD2 LEU 86 - QD1 LEU 87 2.40 19 1.16 1.63 ++++++*+++ +++++++++ # peak 3049 # SUP 6.90 HB3 LEU 73 - QD2 LEU 86 # SUP 4.64 QD1 LEU 84 - QD2 LEU 86 # SUP 2.75 Upper QD2 LEU 86 - HB2 LEU 87 3.56 6 0.41 1.38 + + ++ * + # peak 3052 # SUP 6.62 QD2 LEU 122 - QG GLU- 125 # SUP 0.30 QD2 LEU 86 - HB VAL 88 # SUP 2.81 Upper HG LEU 86 - HN LEU 87 4.27 9 0.37 0.82 ++ *++ + + ++ # peak 3076 # SUP 9.09 Upper HZ2 TRP 72 - QD1 LEU 86 4.45 20 1.38 2.08 +++++++++++*++++++++ # peak 3081 # SUP 5.28 HN TRP 72 - QD1 LEU 86 # SUP 1.63 Upper HE3 TRP 72 - QD1 LEU 87 4.23 13 0.61 0.96 + + ++ ++ ++*++++ # peak 3094 # SUP 3.74 Upper QD1 LEU 73 - QD2 LEU 87 2.99 6 0.37 1.10 * +++ ++ # peak 3110 # SUP 10.25 HB3 LEU 73 - QD2 LEU 87 # SUP 6.97 Upper HA LEU 84 - QD2 LEU 87 3.90 9 0.57 1.28 + + + ++*+ ++ # peak 3124 # SUP 6.23 Upper QD1 LEU 65 - HA GLN 91 4.38 8 0.56 0.83 + + +++*++ # peak 3219 # SUP 5.06 Upper HA2 GLY 94 - HE22 GLN 101 4.31 7 0.50 0.69 + ++ ++ +* # peak 3302 # SUP 2.70 Upper QD2 LEU 96 - HN VAL 119 5.03 6 0.51 0.69 + * + ++ + # peak 3351 # SUP 3.87 HN GLN 91 - QD2 LEU 96 # SUP 1.32 Upper HN GLY 94 - HA LEU 96 5.50 9 0.56 0.69 + ++ + ++++* # peak 3368 # SUP 5.67 HN ALA 61 - HA LEU 96 # SUP 0.45 Upper HA LEU 96 - HG2 PRO 97 3.57 20 0.66 0.68 ++++++++++++++++*+++ # peak 3408 # SUP 8.17 Upper HN LEU 96 - HG2 PRO 97 4.61 20 1.16 1.36 ++++++*+++++++++++++ # peak 3431 # SUP 7.38 QD PHE 92 - HG2 PRO 97 # SUP 3.38 HZ PHE 92 - HG2 PRO 97 # SUP 2.51 Upper HA PRO 98 - HA GLN 101 4.37 20 1.01 1.33 ++++++++++++++++*+++ # peak 3433 # SUP 5.55 Upper HA PRO 98 - QG2 ILE 100 4.50 20 0.91 1.31 +++++++++++++++*++++ # peak 3449 # SUP 7.57 HB3 LEU 96 - HA PRO 98 # SUP 1.14 Upper QD2 LEU 96 - QD1 ILE 100 3.26 14 0.67 0.88 ++++++++ +++* ++ # peak 3472 # SUP 12.14 Upper HA ARG+ 103 - QQG VAL 104 3.73 20 0.90 1.07 ++++++++++++++++++*+ # peak 3578 # SUP 7.62 Upper QB ALA 102 - QQG VAL 104 3.21 20 1.02 1.27 +++++++++++++++*++++ # peak 3593 # SUP 9.42 QQG VAL 104 - HB3 LEU 118 # SUP 1.15 Upper QQG VAL 104 - HB3 ARG+ 108 3.64 8 0.56 0.78 + * + + + ++ + # peak 3645 # SUP 0.02 HB3 ARG+ 108 - QD1 LEU 122 # SUP 0.02 HB3 ARG+ 108 - QD2 LEU 122 # SUP 0.02 QG2 ILE 100 - HB3 ARG+ 108 # SUP 0.02 QD1 ILE 100 - HB3 ARG+ 108 # SUP 0.02 QD2 LEU 86 - HB3 ARG+ 108 # SUP 0.02 Upper HB2 PRO 109 - HN ALA 115 3.51 7 0.59 0.88 + + +++ * + # peak 3704 # SUP 5.99 HB3 PRO 126 - HN GLY 128 # SUP 0.84 Upper HA2 GLY 110 - HB3 SER 111 3.72 12 0.69 1.31 +++++ +*++ + + + # peak 3722 # SUP 3.39 HA GLU- 81 - HB3 SER 111 # SUP 0.02 Upper QD1 LEU 62 - HG2 PRO 112 4.87 7 0.28 0.87 + + + ++ * + # peak 3750 # SUP 6.65 Upper QD1 LEU 65 - HG3 PRO 112 3.20 6 0.46 1.04 + + ++ * + # peak 3776 # SUP 3.98 QD2 LEU 89 - HG3 PRO 112 # SUP 4.11 QD1 LEU 87 - HG3 PRO 112 # SUP 0.51 Upper HG2 GLU- 113 - HN GLU- 114 4.16 20 0.88 0.95 *+++++++++++++++++++ # peak 3817 # SUP 7.18 Upper HG3 GLU- 113 - QB ALA 116 4.32 15 0.65 0.91 +++ + ++ ++ ++ *++++ # peak 3839 # SUP 3.36 Upper QB ALA 63 - HG2 GLU- 113 4.63 15 0.72 1.08 +++++* +++ ++ ++++ # peak 3841 # SUP 3.25 HG2 GLU- 113 - QB ALA 117 # SUP 1.27 Upper HN GLU- 113 - QB GLU- 114 3.92 10 0.40 0.76 ++*+++++ ++ # peak 3861 # SUP 6.83 HN GLY 110 - QB GLU- 114 # SUP 7.60 Upper HA PRO 109 - HG3 GLU- 114 4.62 10 0.54 1.12 ++++++*+ ++ # peak 3862 # SUP 3.87 Upper HN GLU- 113 - HA GLU- 114 4.20 20 0.99 1.08 ++++++*+++++++++++++ # peak 3875 # SUP 7.17 HN GLY 110 - HA GLU- 114 # SUP 5.84 Upper HG3 GLU- 114 - QD2 LEU 118 3.45 9 0.42 1.01 +*++++++ + # peak 3876 # SUP 5.24 HG3 GLU- 114 - QD1 LEU 118 # SUP 2.30 QG1 VAL 88 - HG3 GLU- 114 # SUP 0.42 Upper HA PRO 109 - QD1 LEU 118 3.95 18 0.72 0.96 *+++++ +++++++++ +++ # peak 3924 # SUP 4.57 Upper HA GLU- 113 - QD2 LEU 118 3.80 9 0.57 0.88 ++ + + +*++ + # peak 3938 # SUP 3.28 HA VAL 104 - QD2 LEU 118 # SUP 1.47 HA2 GLY 110 - QD2 LEU 118 # SUP 3.31 HD3 PRO 58 - QD2 LEU 118 # SUP 1.04 Upper HG LEU 118 - HA VAL 119 4.23 16 0.69 0.97 ++++++ +++*+++ + ++ # peak 3943 # SUP 4.69 Upper QG2 VAL 119 - HB2 LEU 122 3.66 15 0.70 1.16 +*++ + ++++++++ ++ # peak 3956 # SUP 4.04 HG LEU 96 - QG2 VAL 119 # SUP 3.34 Upper HA ALA 116 - HB VAL 119 3.41 15 0.60 0.95 ++++ + +*+++++ + ++ # peak 3960 # SUP 4.05 HA ALA 115 - HB VAL 119 # SUP 3.30 Upper QB ALA 102 - QG GLN 105 3.77 13 0.70 1.01 ++++++ * ++ ++ ++ # peak 4097 # SUP 3.48 HG2 GLN 101 - QB ALA 102 # SUP 4.71 Upper HN LEU 96 - HG3 GLN 101 5.03 7 0.34 0.73 +*++ + + + # peak 4101 # SUP 8.55 QD PHE 92 - HG3 GLN 101 # SUP 1.82 Upper HN GLN 101 - HG3 GLN 101 3.90 8 0.36 0.63 +++* + ++ + # peak 4105 # SUP 12.20 Upper QE PHE 50 - HN LEU 68 5.42 20 1.22 1.56 ++++*+++++++++++++++ # peak 77 # SUP 0.75 QE PHE 50 - HN GLN 59 # SUP 0.51 Upper HN ARG+ 48 - QD PHE 50 5.50 14 0.60 0.89 *+++ ++++ +++++ + # peak 79 # SUP 0.76 QD PHE 50 - HN ALA 55 # SUP 0.02 Upper QE PHE 47 - HA ALA 61 5.50 19 0.88 1.57 ++++++++++++++ +++*+ # peak 92 # SUP 0.86 Upper QD PHE 47 - HN ARG+ 70 5.50 10 0.64 0.86 + +*++ ++ + ++ # peak 97 # SUP 3.68 Upper HA LEU 68 - HZ2 TRP 72 5.50 15 0.92 1.43 +++ + +++ +++++++* # peak 139 # SUP 1.60 HA ALA 43 - HZ2 TRP 72 # SUP 1.93 HA ALA 42 - HZ2 TRP 72 # SUP 0.68 HZ2 TRP 72 - HA GLU- 85 # SUP 0.76 HZ2 TRP 72 - HA GLU- 90 # SUP 1.34 HA2 GLY 39 - HZ2 TRP 72 # SUP 0.55 Upper HB VAL 88 - QD PHE 92 5.49 10 0.58 0.85 ++++ + * +++ + # peak 142 # SUP 3.23 QD PHE 92 - QG GLU- 99 # SUP 0.66 HB2 LEU 87 - QD PHE 92 # SUP 0.52 Upper HH2 TRP 72 - QB GLU- 90 4.92 17 1.02 1.55 ++++*+++ ++ ++ +++++ # peak 201 # SUP 1.44 Upper HG2 PRO 40 - HH2 TRP 72 5.50 7 0.52 1.52 + ++ + ++ * # peak 202 # SUP 0.82 HH2 TRP 72 - HB2 LEU 89 # SUP 1.38 HG3 GLU- 67 - HH2 TRP 72 # SUP 0.91 HH2 TRP 72 - HG3 GLU- 85 # SUP 0.58 HB2 GLN 64 - HH2 TRP 72 # SUP 0.25 Upper HA CYS 69 - HZ3 TRP 72 5.18 15 0.73 1.33 +++++ + ++ ++ ++++* # peak 213 # SUP 4.04 Upper HD1 TRP 72 - QD2 LEU 73 5.17 10 0.47 1.07 ++ + *+ + + + ++ # peak 227 # SUP 7.96 Upper QE TYR 52 - QB ALA 55 5.21 11 0.60 0.71 +++++ ++++* + # peak 235 # SUP 6.34 Upper QD TYR 52 - QB ALA 55 5.34 7 0.57 0.75 +++ +++ * # peak 247 # SUP 6.39 Upper HE1 HIS 51 - HB2 GLU- 53 5.12 19 0.76 0.88 +*++++++++++++++ +++ # peak 259 # SUP 1.50 HE1 HIS 51 - QB GLU- 54 # SUP 1.34 HE1 HIS 51 - HB3 GLU- 60 # SUP 0.02 Angle PHI GLU- 41 285.00 305.00 19 8.81 13.16 +++++++++*++++ +++++ Angle PSI ALA 43 311.00 331.00 9 4.93 11.82 + +++ + *+ + + Angle PHI ARG+ 44 289.00 309.00 20 10.91 17.97 ++++++++*+++++++++++ Angle PSI ARG+ 44 306.00 326.00 14 5.88 10.26 *+++++++ +++ ++ + Angle PHI PHE 47 286.00 306.00 19 10.01 13.41 ++++++++++++*+ +++++ Angle PSI PHE 47 311.00 331.00 13 7.03 15.73 +++ ++ ++++ *+ + + Angle PSI ARG+ 48 326.00 356.00 9 4.85 9.91 * + +++ + + ++ Angle PSI PHE 50 120.00 140.00 16 8.17 14.72 +++++ +++++++ +* ++ Angle PHI HIS 51 232.00 270.00 8 4.03 10.30 + + + ++* ++ Angle PSI HIS 51 99.00 143.00 7 4.50 8.64 + * + + + + + Angle PSI TYR 52 120.00 140.00 20 17.37 77.98 ++++++++++++++++*+++ Angle PHI GLU- 54 290.00 310.00 18 6.84 9.32 ++++++++ +++++ +++*+ Angle PSI THR 56 345.00 15.00 7 5.19 27.84 + + + + + * + Angle PSI PRO 58 319.00 329.00 9 5.80 14.10 + +* + ++ ++ + Angle PHI GLU- 60 285.00 305.00 15 6.55 12.58 ++++ + +++ +++++*+ Angle PSI GLU- 60 306.00 326.00 6 3.43 8.73 + + * ++ + Angle PHI ALA 61 288.00 308.00 19 8.23 12.20 ++++*++++++ ++++++++ Angle PHI LEU 65 289.00 309.00 6 3.28 6.12 + + +*++ Angle PHI ARG+ 70 287.00 307.00 18 9.98 14.64 ++++++++*++++ +++++ Angle PSI GLN 71 313.00 343.00 8 4.60 11.38 + + +* + +++ Angle PHI GLU- 76 282.00 302.00 8 4.33 12.76 * + + + ++ ++ Angle PSI GLU- 76 320.00 354.00 8 4.18 8.66 + + +++ + +* Angle PSI VAL 77 331.00 355.00 18 9.11 14.72 +++ ++++ ++++*++++++ Angle PSI LYS+ 80 312.00 332.00 17 11.68 20.57 +++++ ++ +++*++ ++++ Angle PHI GLU- 81 287.00 307.00 16 10.68 27.18 +++++ +++ ++ +*++++ Angle PSI GLU- 81 310.00 330.00 13 8.09 17.41 ++*++ +++ + + ++ + Angle PHI GLN 82 284.00 304.00 20 21.29 36.24 ++++++++++++++++++*+ Angle PSI GLN 82 312.00 332.00 7 3.86 21.78 + + *+ + ++ Angle PHI MET 83 285.00 305.00 20 22.50 35.36 +++++++++++++*++++++ Angle PSI MET 83 308.00 328.00 10 6.02 17.43 ++ ++ + + + +*+ Angle PHI LEU 84 287.00 307.00 7 5.11 21.50 + + + + * ++ Angle PSI LEU 84 308.00 328.00 9 4.71 12.04 *+++ + + ++ + Angle PHI GLU- 85 285.00 305.00 18 11.60 19.71 +++++++*+++++++++ + Angle PSI GLU- 85 306.00 326.00 17 9.54 14.44 +++++++ +* ++ ++++++ Angle PSI LEU 86 309.00 329.00 11 4.85 14.75 +++ ++ ++*+ ++ Angle PHI LEU 87 283.00 303.00 19 14.83 29.91 ++++++++++ *++++++++ Angle PHI VAL 88 282.00 302.00 20 12.19 15.94 ++++++++++++++++++*+ Angle PHI GLN 91 286.00 306.00 20 11.82 16.03 ++++++*+++++++++++++ Angle PSI PRO 97 132.20 154.90 20 22.30 26.76 ++++++*+++++++++++++ Angle PSI PRO 98 314.00 332.00 7 3.88 11.68 + + ++ *+ + Angle PHI GLU- 99 284.00 304.00 10 4.22 11.04 + ++ + +++* + + Angle PHI ILE 100 287.00 307.00 20 19.71 25.55 +++*++++++++++++++++ Angle PSI ALA 102 309.00 329.00 13 5.58 8.79 ++ +++ ++++ + ++* Angle PHI ARG+ 103 287.00 307.00 6 4.16 8.52 +* + + ++ Angle PSI ARG+ 103 307.00 327.00 19 11.61 14.87 ++++++++++++*+++ +++ Angle PHI VAL 104 283.00 303.00 11 5.93 14.19 +++ + * ++++ + + Angle PHI GLN 105 288.00 308.00 20 10.31 14.37 +++++++++++++++++++* Angle PHI GLY 106 281.00 301.00 14 6.57 11.17 ++ ++* ++++ +++ ++ Angle PHI GLY 110 58.00 92.00 20 17.77 30.82 ++++++++++++++*+++++ Angle PSI GLY 110 350.00 46.00 17 10.55 20.73 ++++*++++ ++ +++++ + Angle PSI PRO 112 316.00 332.00 12 6.68 13.99 + + + ++ ++++ *++ Angle PHI GLU- 113 285.00 305.00 7 3.52 7.51 ++ +*+ ++ Angle PHI GLU- 114 286.00 306.00 11 4.64 12.67 * ++ + + ++ +++ + Angle PSI GLU- 114 306.00 326.00 6 2.79 8.16 + +++ *+ Angle PSI LEU 122 305.00 3.00 8 5.52 14.87 *+ + + ++++ 149 violated distance constraints. 55 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 0.45 +/- 0.12 A (0.34..0.85 A) Average heavy atom RMSD to mean : 0.92 +/- 0.13 A (0.75..1.28 A)