Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 17.09 143 41.3 1.03 4 12.2 0.24 13 189.1 23.95 2 17.75 145 43.2 0.75 5 13.8 0.28 13 244.3 14.82 3 20.14 153 48.2 1.25 5 14.0 0.31 13 182.8 11.46 4 20.43 154 46.4 1.07 3 14.3 0.29 13 222.2 20.87 5 22.10 156 47.1 0.71 13 17.5 0.24 18 304.2 20.91 6 22.59 172 51.7 1.02 7 13.3 0.30 12 205.8 23.38 7 22.81 167 50.3 1.09 7 15.9 0.35 16 260.5 21.98 8 23.37 163 50.8 1.05 9 16.5 0.26 17 315.6 24.68 9 24.64 171 52.8 1.11 11 17.1 0.29 17 245.5 21.13 10 25.15 178 54.4 1.07 10 17.4 0.37 20 287.3 20.80 11 25.99 168 52.1 1.06 10 18.3 0.34 16 298.1 25.19 12 26.51 170 53.2 1.09 14 18.3 0.36 12 248.7 22.23 13 27.45 186 56.0 1.15 11 18.8 0.36 17 290.5 21.03 14 27.63 190 56.6 1.09 19 21.0 0.55 19 275.0 13.57 15 27.70 166 52.8 1.36 12 20.0 0.40 18 266.8 18.04 16 27.76 164 50.1 0.99 9 16.1 0.33 21 381.8 30.77 17 27.93 167 51.4 1.11 20 21.1 0.55 17 243.2 24.24 18 30.28 175 55.8 1.31 16 20.9 0.40 20 293.4 22.27 19 30.49 165 50.6 1.52 23 21.6 0.68 15 238.4 23.03 20 30.93 180 57.4 1.33 14 24.9 0.51 20 317.9 17.91 Ave 24.94 167 51.1 1.11 11 17.6 0.37 16 265.6 21.11 +/- 3.96 12 4.1 0.18 5 3.2 0.11 3 46.8 4.25 Min 17.09 143 41.3 0.71 3 12.2 0.24 12 182.8 11.46 Max 30.93 190 57.4 1.52 23 24.9 0.68 21 381.8 30.77 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 HN THR 23 - HN TRP 27 3.98 11 0.11 0.30 + + +++ +*+++ + # peak 307 # SUP 3.16 HN TRP 27 - HE3 TRP 27 # SUP 4.98 Upper HA GLU- 25 - HD21 ASN 28 4.25 20 0.36 0.73 ++++++++*+++++++++++ # peak 318 # SUP 1.40 Upper HN ILE 56 - HN ALA 57 3.17 6 0.33 1.36 + + *+++ # peak 401 # SUP 4.45 Upper HN VAL 70 - QE PHE 72 4.35 9 0.13 0.52 ++++* ++ + + # peak 428 # SUP 1.50 Upper HN LEU 80 - HN LYS+ 81 3.82 16 0.18 0.30 +++++* ++ +++ + ++++ # peak 465 # SUP 4.66 Upper HN GLY 101 - HN LYS+ 102 3.49 8 0.09 0.29 ++ + + * + ++ # peak 531 # SUP 2.85 Upper HN ILE 103 - HN LEU 104 4.35 18 0.21 0.32 +++++++++++++*+ +++ # peak 535 # SUP 5.86 Upper HN LYS+ 111 - HN LYS+ 112 4.00 20 0.33 0.49 +++++++++++++++++*++ # peak 556 # SUP 5.08 Upper HB2 LEU 123 - HN ALA 124 3.99 8 0.12 0.23 *+ + ++++ + # peak 592 # SUP 4.60 Upper HN LYS+ 121 - HG2 LYS+ 121 3.92 17 0.18 0.46 +++++++ +*++ ++++ ++ # peak 611 # SUP 5.71 Upper HN LYS+ 121 - QD1 LEU 123 4.08 17 0.30 0.39 ++ *+++++ +++++++++ # peak 612 # SUP 2.20 Upper HG3 GLN 116 - HN SER 117 4.07 11 0.15 0.60 ++ + ++ ++ *+ + + # peak 617 # SUP 4.93 Upper HN GLN 116 - QD1 ILE 119 4.74 6 0.05 0.17 ++ + + + * # peak 626 # SUP 1.50 Upper HB2 PHE 95 - HN VAL 107 4.30 7 0.07 0.30 ++ + + ++ * # peak 651 # SUP 0.99 Upper HN ASP- 76 - HB3 ASP- 76 3.47 6 0.06 0.20 + + + ++ * # peak 661 # SUP 3.64 Upper HN LYS+ 111 - HB2 LYS+ 111 3.53 13 0.15 0.29 + + +*++ +++ ++ ++ # peak 671 # SUP 6.12 Upper HN LYS+ 112 - HG3 LYS+ 112 3.34 12 0.19 0.50 + +++++++ ++ * + # peak 682 # SUP 5.85 Upper HN ASP- 113 - QG GLU- 114 4.59 10 0.10 0.30 + +*++++ ++ + # peak 685 # SUP 2.64 Upper QG1 VAL 107 - HN GLU- 114 4.68 8 0.10 0.45 ++ ++ + + + * # peak 694 # SUP 1.66 HD3 LYS+ 112 - HN GLU- 114 # SUP 1.38 Upper HN LEU 98 - HG12 ILE 103 3.96 19 0.30 0.40 +++*+++++++++++++++ # peak 708 # SUP 2.13 Upper QG1 VAL 83 - HN ALA 84 3.90 11 0.12 0.21 + + ++ *++ + +++ # peak 786 # SUP 5.84 Upper HG LEU 73 - HN VAL 75 4.30 17 0.84 1.33 + ++++++++++++ +++* # peak 830 # SUP 1.39 Upper HN LEU 73 - HB3 LEU 73 3.59 15 0.13 0.24 + + ++++++++ * ++++ # peak 842 # SUP 6.74 Upper QB ALA 64 - HN LEU 73 4.57 19 0.45 0.81 +++++++++ +*++++++++ # peak 845 # SUP 1.83 Upper HG LEU 71 - HN PHE 72 4.12 12 0.15 0.65 +++ ++ +* +++ ++ # peak 849 # SUP 3.97 QG2 THR 39 - HN PHE 72 # SUP 0.24 Upper HN LEU 67 - HD2 PRO 68 4.51 8 0.16 0.45 + + +++ + +* # peak 872 # SUP 4.00 Upper HN LEU 67 - QD1 LEU 67 3.93 6 0.06 0.21 ++ + ++* # peak 878 # SUP 4.47 Upper HN LYS+ 66 - HG LEU 67 3.35 7 0.09 0.30 + *+ + + ++ # peak 883 # SUP 3.72 Upper QB ALA 64 - HN LYS+ 66 4.42 9 0.10 0.30 ++ ++ + +*++ # peak 884 # SUP 3.64 Upper HN LYS+ 65 - HG LEU 67 3.69 17 0.42 0.93 + ++ *+++++++++++++ # peak 888 # SUP 2.42 Upper HG LEU 63 - HN ALA 64 4.55 13 0.14 0.35 +++++ +++ +* +++ # peak 896 # SUP 6.88 Upper HN LEU 63 - HG LEU 63 3.24 8 0.13 0.55 + + + ++ + + * # peak 906 # SUP 7.32 Upper HB3 PRO 58 - HN PHE 59 3.76 12 0.21 0.44 +* + ++ +++++ + + # peak 925 # SUP 6.18 Upper HN ILE 56 - QG1 ILE 56 3.89 19 0.18 0.30 ++++++++++++++++ *++ # peak 937 # SUP 5.44 Upper HN ARG+ 54 - HB2 ARG+ 54 3.23 15 0.10 0.18 +++ ++ +++++++ + * + # peak 944 # SUP 6.31 Upper HN ALA 47 - QB CYS 50 3.89 7 0.12 0.79 + +++*++ # peak 958 # SUP 1.81 Upper HN PHE 45 - QD1 ILE 89 4.27 6 0.08 0.35 + + + + +* # peak 970 # SUP 1.15 Upper HN CYS 50 - HN CYS 53 4.68 13 0.16 0.43 ++ ++++ ++++ *+ + # peak 973 # SUP 0.75 Upper HN LEU 31 - HG LEU 31 3.15 10 0.29 0.72 + + + ++ +*+++ # peak 992 # SUP 6.10 Upper HG2 GLN 30 - HN LEU 31 4.29 6 0.08 0.36 + +* +++ # peak 996 # SUP 7.04 HB3 ASN 28 - HN LEU 31 # SUP 0.75 Upper HN SER 37 - HG2 LYS+ 38 4.48 9 0.16 0.42 * ++ + ++ ++ + # peak 1053 # SUP 4.12 Upper HB2 ASN 28 - HD22 ASN 28 3.89 8 0.09 0.27 * +++++ + + # peak 1065 # SUP 3.15 Upper HN GLU- 29 - HG2 GLU- 29 3.84 10 0.11 0.48 +++++ * ++ + + # peak 1073 # SUP 4.69 Upper HN GLN 30 - HB2 GLN 30 3.30 14 0.17 0.28 ++++ ++++ +++++* # peak 1082 # SUP 5.92 Upper HN GLU- 29 - HB2 GLU- 29 3.17 11 0.09 0.17 ++++++ + ++ * + # peak 1084 # SUP 4.84 Upper HN GLN 32 - QG GLN 32 3.70 7 0.06 0.19 + * + + + ++ # peak 1090 # SUP 4.18 Upper HB3 GLN 30 - HN GLN 32 4.36 20 0.52 0.61 +++++++++++*++++++++ # peak 1092 # SUP 2.26 Upper HN LYS+ 33 - HG2 LYS+ 33 3.63 8 0.11 0.81 +++ + + * ++ # peak 1099 # SUP 4.25 Upper HN ASN 35 - HB2 ASN 35 3.13 8 0.06 0.20 + + * ++ ++ + # peak 1116 # SUP 5.68 QE LYS+ 33 - HN ASN 35 # SUP 2.49 Upper HN TRP 27 - QD1 LEU 73 3.98 19 0.33 0.53 +++++++++++*+ ++++++ # peak 1136 # SUP 2.77 Upper HE1 TRP 27 - QD2 LEU 31 3.82 11 0.14 0.30 ++ + ++* ++++ + # peak 1140 # SUP 2.06 Upper HN CYS 21 - QD2 LEU 73 4.37 8 0.19 0.66 ++ + + *++ + # peak 1169 # SUP 2.44 Upper HN CYS 21 - QD1 LEU 73 4.43 20 0.29 0.52 ++++++++*+++++++++++ # peak 1170 # SUP 5.22 Upper HN ILE 119 - HN HIS 122 4.04 20 0.56 0.67 ++++++++++++++*+++++ # peak 1173 # SUP 1.64 Upper HB THR 118 - HN ILE 119 3.36 11 0.12 0.28 + + ++ +* +++ ++ # peak 1176 # SUP 5.34 Upper HN CYS 21 - HG3 LYS+ 74 3.48 20 0.48 0.67 ++++++++*+++++++++++ # peak 1181 # SUP 0.93 Upper HN ILE 119 - QB ALA 120 3.87 15 0.19 0.35 + * ++++++++ + ++++ # peak 1183 # SUP 3.78 HN CYS 21 - HG LEU 73 # SUP 1.97 Upper QG2 ILE 19 - HN ALA 20 3.70 8 0.15 0.62 +*++ ++ ++ # peak 1186 # SUP 2.06 Upper HN ILE 19 - HB ILE 19 3.34 15 0.17 0.29 + + ++++*+++ + ++++ # peak 1187 # SUP 4.88 Upper HN CYS 21 - HG LEU 73 3.91 14 0.17 0.36 + + + +++++ ++ +++* # peak 1193 # SUP 1.97 HG12 ILE 19 - HN CYS 21 # SUP 1.74 Upper HN GLN 17 - HN VAL 18 4.19 20 0.20 0.27 +++++++++++++*++++++ # peak 1195 # SUP 5.47 Upper HN VAL 42 - HN VAL 43 4.18 13 0.14 0.28 + +++ + ++++++ + * # peak 1207 # SUP 6.16 Upper HN LYS+ 81 - QB ALA 84 4.09 6 0.08 0.22 +* + + + + # peak 1233 # SUP 0.75 Upper HN PHE 72 - QD2 LEU 73 4.46 9 0.09 0.32 + + + + +*+++ # peak 1239 # SUP 0.02 QG2 VAL 18 - HN PHE 72 # SUP 0.02 QG1 VAL 41 - HN PHE 72 # SUP 0.02 Upper HB ILE 19 - HN LYS+ 74 4.50 10 0.12 0.67 + + ++* + + +++ # peak 1241 # SUP 2.31 Upper HG3 LYS+ 33 - HN ALA 34 3.23 13 0.24 0.48 ++ + +++* ++++++ # peak 1294 # SUP 5.85 HN LEU 80 - QB ALA 84 # SUP 0.99 Upper QE LYS+ 33 - HN ALA 34 4.16 7 0.06 0.16 ++ + +* + + # peak 1305 # SUP 5.16 HB2 ASP- 76 - HN LEU 80 # SUP 1.63 HB2 ASP- 78 - HN LEU 80 # SUP 2.37 Upper HB2 GLU- 79 - HN LEU 80 3.39 9 0.09 0.21 + * + + + ++++ # peak 1320 # SUP 4.64 Upper HG2 LYS+ 111 - HN GLU- 114 5.50 15 0.16 0.30 +++ ++++ ++* + + +++ # peak 1327 # SUP 0.75 Upper HA ILE 19 - HG12 ILE 19 3.53 18 0.23 0.38 ++++++ *++++ +++++++ # peak 87 # SUP 5.46 Upper HA ILE 19 - HG13 ILE 19 3.45 14 0.22 0.76 + + +* +++++ + ++++ # peak 88 # SUP 4.89 Upper HA ILE 19 - QD1 ILE 19 2.92 19 0.41 0.63 ++++*+ +++++++++++++ # peak 89 # SUP 4.50 QG2 VAL 18 - HA ILE 19 # SUP 4.57 Upper HA ILE 19 - QD1 ILE 19 3.40 17 0.50 0.72 ++++++ ++++* ++++++ # peak 105 # SUP 4.50 Upper HA GLU- 25 - HG3 GLU- 25 3.23 17 0.13 0.31 +++++++ +++++ + *+++ # peak 144 # SUP 3.42 Upper HB2 GLU- 25 - HG3 GLU- 25 2.60 18 0.14 0.17 +++++++++++++++* ++ # peak 161 # SUP 3.74 Upper HA THR 26 - HB THR 26 2.50 20 0.37 0.48 *+++++++++++++++++++ # peak 168 # SUP 2.96 Upper HA THR 26 - QG2 THR 26 2.88 9 0.09 0.17 + +*+ + ++ + + # peak 171 # SUP 2.96 Upper HA GLU- 29 - HB2 GLU- 29 2.75 9 0.08 0.18 +++++ ++ * + # peak 193 # SUP 5.00 Upper HA GLU- 29 - HB3 GLU- 29 2.62 19 0.16 0.24 +++++++++*+++++++ ++ # peak 194 # SUP 4.00 HA GLU- 29 - HG3 GLU- 29 # SUP 3.90 Upper HB2 GLU- 29 - HG2 GLU- 29 2.49 14 0.15 0.26 ++++++ ++ ++++ * + # peak 205 # SUP 4.26 Upper HA LEU 31 - QD1 LEU 31 3.40 14 0.15 0.31 + ++ +* +++ ++++++ # peak 228 # SUP 4.81 Upper HA LYS+ 33 - QD LYS+ 33 3.70 6 0.07 0.26 +*+ + + + # peak 273 # SUP 5.07 Upper HG3 LYS+ 33 - QD LYS+ 33 2.40 13 0.11 0.17 +*++ + ++++ ++ ++ # peak 296 # SUP 4.55 Upper HA LYS+ 38 - HG3 LYS+ 38 3.36 13 0.22 0.69 +++ ++* +++ + +++ # peak 351 # SUP 6.36 HA LYS+ 38 - QG2 THR 39 # SUP 4.49 Upper HA LYS+ 38 - QD LYS+ 38 3.73 7 0.10 0.34 + ++ * + ++ # peak 352 # SUP 5.75 Upper HA ARG+ 54 - HB2 ARG+ 54 2.70 18 0.12 0.15 +++++++++++++* + +++ # peak 539 # SUP 4.74 Upper HA LEU 73 - QD1 LEU 73 3.97 20 0.13 0.15 +++++++++++++*++++++ # peak 830 # SUP 5.00 Upper HA LEU 73 - QD2 LEU 73 2.97 20 0.34 0.41 +++++++++++++*++++++ # peak 831 # SUP 5.62 Upper HA LYS+ 74 - HG3 LYS+ 74 3.08 20 0.52 0.74 +++++++++++++++++++* # peak 855 # SUP 5.57 Upper HA LYS+ 74 - QE LYS+ 74 2.84 18 0.23 0.50 +++++++++ ++*++++++ # peak 857 # SUP 4.93 Upper HB2 LYS+ 74 - HG2 LYS+ 74 2.88 12 0.09 0.16 ++++ + +* +++++ # peak 865 # SUP 5.85 Upper HA LYS+ 99 - HG3 LYS+ 99 3.30 6 0.07 0.28 + + + +*+ # peak 1160 # SUP 6.44 Upper HB2 GLU- 100 - HG2 GLU- 100 2.73 20 0.29 0.33 +++++++++++++++++*++ # peak 1201 # SUP 3.25 Upper HB3 GLU- 100 - HG2 GLU- 100 2.47 10 0.09 0.23 ++ +*+ + +++ + # peak 1205 # SUP 3.25 Upper HG2 LYS+ 102 - QE LYS+ 102 3.06 8 0.10 0.25 + ++++ *+ + # peak 1246 # SUP 4.44 Upper HA LEU 104 - HG LEU 104 3.41 6 0.10 0.45 + + *+ ++ # peak 1269 # SUP 5.70 Upper HA LEU 104 - QD1 LEU 104 3.51 17 0.29 0.45 ++++++ + +++*++++ ++ # peak 1270 # SUP 5.31 Upper HA LYS+ 111 - HD3 LYS+ 111 4.12 9 0.12 0.41 + ++ + ++ * + + # peak 1375 # SUP 6.28 Upper HA LYS+ 111 - HG2 LYS+ 111 3.52 14 0.17 0.43 + +*+++++ ++ ++ ++ # peak 1384 # SUP 6.31 Upper HA LEU 115 - QD1 LEU 115 3.90 7 0.07 0.24 + ++++ + * # peak 1460 # SUP 6.12 Upper HB2 LEU 115 - HG LEU 115 2.92 12 0.07 0.11 +*++++++ +++ + # peak 1468 # SUP 6.21 Upper HA LEU 115 - QD2 LEU 115 3.07 14 0.25 0.52 ++++*+++ ++++++ # peak 1477 # SUP 7.37 Upper HA GLN 116 - HB2 GLN 116 2.92 7 0.04 0.13 *+ + + + + + # peak 1483 # SUP 5.00 Upper HA GLN 116 - HG2 GLN 116 3.25 9 0.13 0.32 ++ * +++ + + + # peak 1484 # SUP 4.63 Upper HB2 GLN 116 - HG2 GLN 116 2.59 16 0.24 0.45 ++++++ *++++ + ++ ++ # peak 1489 # SUP 4.63 Upper HA ILE 119 - QD1 ILE 119 3.31 19 0.38 0.57 +++++++++*++ +++++++ # peak 1502 # SUP 5.72 Upper QG2 ILE 119 - HG12 ILE 119 3.02 19 0.18 0.21 ++++++++++++ +++*+++ # peak 1517 # SUP 6.32 Upper HA LEU 123 - HG LEU 123 3.54 17 0.15 0.21 ++ +++++* +++++++++ # peak 1579 # SUP 5.42 Upper HB3 LEU 123 - QD1 LEU 123 2.75 20 0.32 0.41 ++++++++++++*+++++++ # peak 1602 # SUP 5.83 Upper HN THR 77 - QG2 THR 77 3.12 11 0.09 0.27 + +++ ++ + * ++ + # peak 2252 # SUP 4.02 Upper QD1 ILE 19 - HG2 GLN 30 3.82 8 0.10 0.55 + *++ + ++ + # peak 2263 # SUP 1.50 Upper HA ASN 28 - HG LEU 31 3.80 9 0.20 0.59 + + + * +++++ # peak 2292 # SUP 2.82 Upper HB3 LEU 40 - QG1 VAL 41 2.90 13 0.14 0.30 +++ + *+++ ++ +++ # peak 2314 # SUP 3.66 QG2 VAL 18 - HG2 LYS+ 65 # SUP 0.02 QG2 VAL 18 - HB2 LYS+ 74 # SUP 0.02 Upper HN VAL 18 - QG2 VAL 18 3.04 10 0.09 0.22 + + + + + ++*++ # peak 2322 # SUP 5.46 Upper HB ILE 19 - HA LEU 73 3.86 15 0.17 0.34 + + ++++++++ * ++++ # peak 2332 # SUP 2.00 Upper HN ILE 19 - HB ILE 19 3.27 15 0.21 0.34 + + ++++*+++ + ++++ # peak 2333 # SUP 4.88 HB ILE 19 - HN LEU 73 # SUP 2.24 Upper QB ALA 20 - QE LYS+ 74 3.65 8 0.13 0.53 *++ ++ + + + # peak 2348 # SUP 0.02 Upper HA VAL 24 - HB3 TRP 27 3.53 16 0.17 0.29 ++ + +++*++++++ +++ # peak 2388 # SUP 3.00 Upper HA GLU- 25 - HD21 ASN 28 3.94 15 0.16 0.23 + ++ * + ++++++++++ # peak 2405 # SUP 1.40 HA SER 82 - HN ALA 84 # SUP 4.22 Upper HA THR 26 - HN GLN 30 3.82 19 0.28 0.51 +++ *+++++++++++++++ # peak 2411 # SUP 1.27 Upper HB3 TRP 27 - HN ASN 28 3.78 20 0.34 0.43 ++++++++*+++++++++++ # peak 2431 # SUP 5.63 Upper HB3 ASN 28 - HD22 ASN 28 3.91 10 0.11 0.25 ++ +++ * ++ ++ # peak 2435 # SUP 3.25 Upper HA GLU- 29 - HN GLN 30 3.19 20 0.41 0.44 *+++++++++++++++++++ # peak 2441 # SUP 5.42 Upper HG2 GLN 30 - HE21 GLN 30 3.62 10 0.13 0.53 ++ +++ +*++ + # peak 2451 # SUP 4.20 Upper HG3 GLN 30 - HE21 GLN 30 3.78 16 0.29 0.38 + ++*+++++ +++++ ++ # peak 2452 # SUP 2.92 Upper HD21 ASN 28 - QD1 LEU 31 3.88 8 0.08 0.24 * + + + + +++ # peak 2460 # SUP 0.99 Upper HB3 LEU 31 - HN GLN 32 3.69 8 0.08 0.29 ++ *+ ++++ # peak 2464 # SUP 5.98 HB3 LEU 31 - HN ALA 34 # SUP 1.61 Upper HA LEU 31 - QD1 LEU 73 3.83 12 0.20 0.42 +* + + ++ + +++++ # peak 2471 # SUP 1.22 Upper HZ2 TRP 27 - QD2 LEU 31 3.33 12 0.16 0.37 ++ * +++ ++++ + + # peak 2476 # SUP 4.15 Upper HE22 GLN 30 - QD2 LEU 31 3.83 14 0.16 0.32 + + +++++++++ *++ # peak 2477 # SUP 2.92 Upper HB3 ASN 35 - QB GLU- 36 3.96 8 0.10 0.41 + + + ++ *+ + # peak 2510 # SUP 4.96 Upper HB2 ASN 35 - QB GLU- 36 3.78 14 0.16 0.58 ++ ++ + *++++++ + + # peak 2511 # SUP 5.27 HB2 ASN 28 - HB3 GLU- 29 # SUP 4.02 Upper HA LEU 40 - QD1 LEU 40 3.78 6 0.06 0.30 + + +* ++ # peak 2544 # SUP 4.76 Upper HG LEU 40 - QG2 VAL 70 3.47 12 0.14 0.44 ++++++ + *++ ++ # peak 2556 # SUP 4.39 Upper QD1 LEU 40 - QG2 VAL 70 2.93 8 0.13 0.59 + ++ * ++ + + # peak 2557 # SUP 3.24 Upper QD2 LEU 40 - QG2 VAL 70 3.24 15 0.32 0.78 ++++++ ++ ++ + +*++ # peak 2558 # SUP 3.75 Upper QE LYS+ 38 - QD2 LEU 40 4.01 8 0.09 0.47 + + + * ++ + + # peak 2563 # SUP 0.58 QD2 LEU 40 - QE LYS+ 99 # SUP 0.47 Upper HB2 LEU 40 - QD1 LEU 40 2.95 12 0.12 0.27 *+++ ++ +++++ + # peak 2568 # SUP 4.44 Upper HN VAL 41 - HB VAL 41 3.48 6 0.06 0.33 + +* + + + # peak 2575 # SUP 4.07 Upper HB2 PHE 45 - QG2 THR 77 3.77 12 0.14 0.31 + + + ++ ++ + +*+ + # peak 2606 # SUP 2.45 Upper HB2 TRP 49 - HD1 TRP 49 3.51 20 0.37 0.41 +++++++++++++++++*++ # peak 2622 # SUP 3.82 Upper QB ALA 47 - QB CYS 50 3.60 20 0.25 0.72 ++++++++++++++++++*+ # peak 2627 # SUP 3.98 Upper HB3 PRO 52 - QB PHE 55 3.82 8 0.12 0.44 + ++ + *+ + + # peak 2632 # SUP 0.75 HB3 PRO 52 - HB3 CYS 53 # SUP 4.55 Upper HN ASP- 62 - HB3 ASP- 62 3.26 6 0.05 0.20 + + *+ + + # peak 2763 # SUP 3.84 Upper HB2 LEU 63 - QE PHE 72 4.05 6 0.06 0.28 + ++* + + # peak 2769 # SUP 2.50 Upper HN ASP- 62 - HB2 LEU 63 4.24 18 0.19 0.33 +++++++ +++ +++*++++ # peak 2771 # SUP 4.54 Upper HB3 LEU 63 - HZ PHE 72 3.99 8 0.18 1.08 + + + ++* + + # peak 2773 # SUP 3.21 Upper HN ASP- 105 - HG3 LYS+ 106 4.20 10 0.08 0.21 ++*+ ++ + ++ + # peak 2806 # SUP 2.60 Upper HA LEU 67 - QD2 LEU 67 2.96 9 0.25 0.62 + + +++ * ++ + # peak 2813 # SUP 2.91 Upper QG1 VAL 70 - HZ PHE 72 3.83 13 0.19 0.57 ++++ + ++ + ++*++ # peak 2864 # SUP 2.11 QG1 VAL 70 - QD PHE 72 # SUP 2.68 Upper HN LEU 71 - QD2 LEU 71 3.89 10 0.10 0.24 + *++ + + +++ + # peak 2873 # SUP 6.76 Upper HA PHE 72 - HG LEU 73 3.50 20 0.51 0.89 +++++++++++++++*++++ # peak 2877 # SUP 2.51 HG12 ILE 19 - HA PHE 72 # SUP 0.36 Upper HB3 PHE 72 - QD2 LEU 73 3.57 20 0.48 0.71 +++++++++++++++++*++ # peak 2880 # SUP 4.99 Upper HA GLU- 79 - HN LEU 80 3.30 18 0.30 0.35 ++++++ +*++++ ++++++ # peak 2914 # SUP 5.10 Upper QD2 LEU 80 - HN LYS+ 81 3.58 18 0.24 0.60 ++++ ++++*+++++++++ # peak 2917 # SUP 6.04 Upper HB3 PHE 95 - QG2 VAL 107 3.95 17 0.36 0.73 +++++++++++++ *+ ++ # peak 3039 # SUP 1.71 Upper HG3 MET 96 - HN PHE 97 4.01 14 0.15 0.44 +++++++ + ++ ++ +* # peak 3057 # SUP 5.07 Upper QG2 THR 94 - HG2 MET 96 3.85 6 0.07 0.29 + ++ + * + # peak 3058 # SUP 1.14 HG2 MET 96 - HD2 LYS+ 112 # SUP 0.75 Upper HG3 MET 96 - HB2 LYS+ 112 3.90 8 0.12 0.47 + + + +++ + * # peak 3060 # SUP 3.33 HG3 MET 96 - HG3 LYS+ 106 # SUP 0.02 Upper HG3 MET 96 - QD1 ILE 103 3.83 10 0.11 0.42 ++ + + +* ++++ # peak 3062 # SUP 0.75 HG3 MET 96 - QG2 ILE 103 # SUP 2.41 Upper HA LEU 98 - HN ASP- 105 3.96 10 0.16 0.42 ++ *+ +++ +++ # peak 3077 # SUP 3.56 Upper HA LEU 98 - HG LEU 98 4.04 8 0.07 0.19 + + +++* + + # peak 3085 # SUP 4.04 Upper HN LEU 98 - HG LEU 98 3.77 8 0.09 0.33 + + *+ ++ + + # peak 3086 # SUP 3.45 Upper HA GLU- 100 - HN GLY 101 3.32 8 0.11 0.32 + * ++ +++ + # peak 3098 # SUP 3.73 Upper QD1 LEU 98 - HA ILE 103 3.24 8 0.07 0.19 + + +*+ +++ # peak 3115 # SUP 3.93 Upper HN ILE 103 - QD1 ILE 103 3.85 10 0.10 0.25 +++ *++ ++ + + # peak 3128 # SUP 5.66 Upper HA LYS+ 102 - HB ILE 103 4.13 10 0.12 0.31 ++ * ++ + ++ ++ # peak 3132 # SUP 4.55 Upper HG13 ILE 103 - QB LYS+ 106 3.63 12 0.25 0.68 * ++++++++ ++ + # peak 3164 # SUP 0.02 QB LYS+ 106 - QG2 VAL 107 # SUP 0.02 QG2 THR 94 - QB LYS+ 106 # SUP 0.02 Upper HN PHE 95 - HB VAL 107 4.20 18 0.39 0.72 +++*++++++++++ ++ ++ # peak 3176 # SUP 1.67 Upper QG2 VAL 107 - QB GLU- 114 2.98 20 0.42 0.67 +++++++++*++++++++++ # peak 3180 # SUP 0.99 Upper QG2 VAL 107 - QD1 LEU 115 3.66 6 0.07 0.39 * + + + + + # peak 3182 # SUP 1.09 Upper QG2 VAL 107 - HN VAL 108 3.44 9 0.14 0.49 +* ++ + + ++ + # peak 3191 # SUP 2.97 Upper HN VAL 107 - QG1 VAL 107 3.36 14 0.25 0.45 +++++++ *+ + +++ + # peak 3192 # SUP 3.20 Upper HG2 LYS+ 74 - HN VAL 75 3.87 7 0.13 0.55 + + ++ +*+ # peak 3210 # SUP 5.19 Upper HA LYS+ 112 - HB2 LEU 115 3.48 12 0.15 0.32 + +++++++ ++ +* # peak 3211 # SUP 0.93 HA LYS+ 112 - QB GLU- 114 # SUP 1.22 Upper QE PHE 95 - HA LYS+ 112 3.72 7 0.08 0.23 + + +* ++ + # peak 3213 # SUP 1.42 Upper HN LYS+ 112 - HG2 LYS+ 112 3.96 11 0.16 0.41 + ++ ++ + ++ + + * # peak 3215 # SUP 6.15 Upper HG3 MET 96 - HG2 LYS+ 112 3.84 11 0.15 0.76 ++++ + + + + +*+ # peak 3217 # SUP 3.60 HB3 ASP- 62 - HG2 LYS+ 112 # SUP 1.64 Upper HG3 MET 96 - HG3 LYS+ 112 4.00 11 0.18 0.49 + ++ + + + +* +++ # peak 3218 # SUP 3.61 HB3 ASP- 62 - HG3 LYS+ 112 # SUP 1.68 Upper QE PHE 95 - HG3 LYS+ 112 4.25 17 0.33 0.58 ++*+ +++++++++ ++ ++ # peak 3219 # SUP 2.20 Upper HG3 MET 96 - HD3 LYS+ 112 3.96 11 0.16 0.49 + +++* ++ ++ ++ # peak 3223 # SUP 2.67 HB3 ASP- 62 - HD3 LYS+ 112 # SUP 1.33 Upper QB GLU- 114 - HN LEU 115 3.36 8 0.08 0.22 + ++ + + ++ * # peak 3236 # SUP 4.85 Upper QG1 VAL 107 - QG GLU- 114 3.24 6 0.10 0.42 * + + + + + # peak 3239 # SUP 1.70 Upper HA LYS+ 112 - HB2 LEU 115 3.72 18 0.28 0.51 +++++*++++++++ ++ ++ # peak 3248 # SUP 0.93 Upper HN LEU 115 - HG LEU 115 3.85 14 0.40 0.63 *+++++++ ++++++ # peak 3254 # SUP 7.27 Upper QD PHE 95 - QD2 LEU 115 3.47 12 0.26 0.73 * + + ++++++ ++ + # peak 3258 # SUP 0.75 Upper QE PHE 59 - QD2 LEU 115 2.90 9 0.11 0.36 ++ ++ *+++ + # peak 3259 # SUP 2.94 Upper QD2 LEU 115 - HG2 GLN 116 3.80 8 0.08 0.27 +* +++ ++ + # peak 3266 # SUP 6.65 Upper HB2 GLN 116 - HN SER 117 3.54 9 0.20 0.58 ++ + ++* + + + # peak 3271 # SUP 4.60 Upper QD PHE 59 - QG2 THR 118 3.48 14 0.14 0.25 ++ + + ++ ++*++++ + # peak 3302 # SUP 3.87 Upper HA THR 118 - HB3 LYS+ 121 3.69 20 0.20 0.29 ++++++++++++++*+++++ # peak 3333 # SUP 2.41 HA ILE 119 - HB3 LYS+ 121 # SUP 2.83 Upper QG2 ILE 119 - HB2 HIS 122 3.56 17 0.30 0.46 +++++ +++ +++++ +*++ # peak 3340 # SUP 0.83 Upper HA ALA 120 - HB3 LEU 123 3.92 20 0.20 0.33 +++++++++++++++++*++ # peak 3349 # SUP 3.15 Upper HA GLN 116 - HG3 GLN 116 3.80 8 0.14 0.41 ++ +++ * + + # peak 3381 # SUP 5.44 Upper HN GLU- 25 - HD1 TRP 27 4.51 20 0.36 0.62 +++++++++++++++++++* # peak 48 # SUP 2.29 Upper HD1 TRP 27 - QD1 LEU 73 3.75 15 0.24 0.77 + ++++ ++ ++ +++++ * # peak 67 # SUP 3.25 HD1 TRP 27 - QD2 LEU 80 # SUP 0.75 Upper HD1 TRP 27 - QD2 LEU 31 4.14 9 0.09 0.26 ++ +++ +++* # peak 68 # SUP 1.64 Upper HH2 TRP 27 - QD2 LEU 73 4.03 7 0.07 0.22 + + ++* + + # peak 72 # SUP 2.95 HH2 TRP 27 - HG LEU 31 # SUP 1.27 Upper HH2 TRP 27 - QD1 LEU 73 4.61 14 0.16 0.33 *+ + +++ +++++++ + # peak 77 # SUP 4.18 Upper HZ2 TRP 27 - HD21 ASN 28 4.45 19 0.27 0.47 ++++*++++++++++++ ++ # peak 79 # SUP 2.55 Upper QD PHE 45 - HB2 MET 96 4.80 15 0.13 0.26 + +++++ +*+++ ++ ++ # peak 96 # SUP 1.10 QD PHE 45 - HB3 ASP- 76 # SUP 0.44 Upper QB ALA 47 - HZ2 TRP 49 4.20 13 0.13 0.44 ++ +++ ++++ + * ++ # peak 119 # SUP 2.15 Upper QE PHE 95 - HB VAL 107 4.65 7 0.08 0.28 + ++ + * ++ # peak 128 # SUP 3.00 QE PHE 95 - QE LYS+ 112 # SUP 1.10 Upper QD PHE 97 - HB2 LEU 104 3.95 6 0.07 0.26 + + +++* # peak 145 # SUP 3.30 Upper QD PHE 59 - HA ILE 119 4.39 10 0.16 0.63 + ++ ++ +++ *+ # peak 150 # SUP 2.25 QD PHE 59 - HA THR 118 # SUP 1.55 Upper HB2 PRO 58 - QD PHE 59 4.23 15 0.32 0.95 +++++++++ + + +*++ # peak 153 # SUP 2.87 QD PHE 59 - HB2 GLN 116 # SUP 1.31 Upper QD PHE 59 - HB3 LEU 115 4.64 12 0.14 0.34 +++++++++ * + + # peak 155 # SUP 1.62 Upper QD PHE 60 - QE PHE 72 4.13 7 0.07 0.25 + + ++ +* + # peak 179 # SUP 1.06 Upper QD PHE 72 - QD2 LEU 73 4.55 18 0.23 0.49 ++ +++*++++++++++ ++ # peak 187 # SUP 4.93 Upper HB3 LEU 67 - HZ PHE 72 4.16 9 0.10 0.69 + ++ + + * + ++ # peak 203 # SUP 2.96 Upper QD1 LEU 67 - HZ PHE 72 3.41 7 0.13 0.62 + + + + + + * # peak 204 # SUP 3.96 Upper HA ASP- 44 - QD PHE 95 4.30 6 0.07 0.30 + + + + + * # peak 241 # SUP 2.00 Upper HD2 HIS 122 - QD1 LEU 123 4.50 20 0.26 0.47 ++++++++++*+++++++++ # peak 257 # SUP 4.65 HD2 HIS 122 - QD2 LEU 123 # SUP 3.98 Angle PSI ALA 20 109.00 143.00 6 4.61 8.70 * + ++ + + Angle PHI GLU- 25 288.00 308.00 16 5.84 10.06 + ++ ++++++ ++*++++ Angle PHI LEU 31 285.00 305.00 18 6.68 10.64 *+++++++ ++ ++++++++ Angle PSI PRO 52 313.00 329.00 8 4.61 12.42 ++ + ++ +*+ Angle PSI LEU 63 306.00 326.00 9 4.29 14.03 + ++ + + ++*+ Angle PSI ALA 64 307.00 327.00 18 7.20 12.04 +++++++++ ++++ ++++* Angle PHI LYS+ 65 281.00 301.00 13 6.91 13.57 + + +++++++*+ ++ Angle PSI PHE 72 123.00 143.00 20 9.12 15.62 +++++++++++*++++++++ Angle PSI LEU 73 132.00 166.00 19 8.12 15.21 ++++++*++++++ ++++++ Angle PSI LYS+ 74 116.00 140.00 16 17.04 24.68 ++ + ++*+++++ + ++++ Angle PSI PHE 95 122.00 144.00 20 10.49 25.19 ++++++++++*+++++++++ Angle PHI MET 96 214.00 250.00 12 7.11 22.64 ++++++*+ + + ++ Angle PSI LYS+ 106 129.00 157.00 16 8.54 14.66 +++*++++++++ ++ ++ Angle PHI VAL 107 216.00 244.00 18 9.48 16.24 ++++++++++++*+ ++ ++ Angle PSI ASP- 113 312.00 332.00 6 4.84 8.32 + *+ + + + Angle PHI GLU- 114 283.00 303.00 6 3.62 7.32 + * ++ + + 213 violated distance constraints. 16 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 1.99 +/- 1.06 A (0.94..4.23 A) Average heavy atom RMSD to mean : 2.35 +/- 1.06 A (1.30..4.53 A)