Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 19.58 172 45.2 0.65 3 15.6 0.32 14 295.2 32.00 2 20.74 165 45.8 0.56 8 18.1 0.31 17 303.5 30.46 3 20.85 151 44.5 0.73 6 17.4 0.32 19 318.0 31.16 4 20.87 164 46.1 0.72 7 16.7 0.37 10 267.2 35.05 5 21.20 160 45.6 0.63 9 16.5 0.48 19 304.1 30.25 6 21.38 161 46.0 0.62 8 18.2 0.39 19 301.9 30.83 7 21.39 164 45.8 0.69 6 16.7 0.33 18 326.9 33.16 8 21.52 162 45.8 0.68 9 19.4 0.47 11 272.6 30.39 9 21.68 164 45.9 0.92 10 18.0 0.35 17 323.7 29.94 10 21.73 166 47.3 0.73 7 16.4 0.30 18 295.6 31.43 11 21.98 162 47.6 0.72 9 16.8 0.36 13 281.9 30.17 12 22.01 179 48.7 0.65 10 17.8 0.34 13 294.3 31.45 13 22.08 174 47.4 0.80 7 19.4 0.33 11 268.2 34.89 14 22.22 145 45.1 0.69 8 17.0 0.29 19 332.3 30.28 15 22.27 173 48.8 0.97 8 19.0 0.34 14 280.9 31.05 16 22.32 167 44.7 1.01 9 17.1 0.30 14 302.4 40.09 17 22.40 169 47.0 0.85 7 16.5 0.33 17 315.5 30.95 18 22.54 164 47.8 0.70 12 19.1 0.35 14 309.5 29.99 19 22.55 176 48.7 0.83 9 19.1 0.36 13 297.7 29.85 20 22.56 174 49.3 0.81 10 18.1 0.44 13 273.7 29.83 Ave 21.69 166 46.7 0.75 8 17.7 0.35 15 298.3 31.66 +/- 0.75 8 1.4 0.12 2 1.1 0.05 3 19.1 2.44 Min 19.58 145 44.5 0.56 3 15.6 0.29 10 267.2 29.83 Max 22.56 179 49.3 1.01 12 19.4 0.48 19 332.3 40.09 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 THR 26 4.41 16 0.13 0.25 + +* +++++++++++++ # peak 299 # SUP 3.87 Upper HN THR 23 - HN TRP 27 4.10 7 0.08 0.24 ++ ++ *+ + # peak 307 # SUP 3.16 HN TRP 27 - HE3 TRP 27 # SUP 4.98 Upper QD PHE 60 - HN ALA 61 4.12 8 0.07 0.21 +*+ + + + + + # peak 409 # SUP 4.64 QE PHE 59 - HN ALA 61 # SUP 1.61 Upper HA PRO 68 - HN VAL 70 4.32 20 0.41 0.54 +++++++++++++++++*++ # peak 430 # SUP 1.06 Upper HN VAL 83 - HN SER 85 4.19 19 0.30 0.43 + ++++++++++++++++*+ # peak 483 # SUP 2.60 Upper HA TRP 87 - HN ILE 89 4.34 11 0.10 0.21 +* + ++ ++ + ++ + # peak 494 # SUP 0.24 HA ASP- 86 - HN ILE 89 # SUP 0.59 Upper HN GLN 90 - HA ALA 91 3.85 20 0.50 0.60 ++++++++++*+++++++++ # peak 496 # SUP 3.27 Upper HN GLY 101 - HN LYS+ 102 3.60 12 0.22 0.56 +++++++ + * + ++ # peak 531 # SUP 2.76 Upper HN ILE 103 - HN LEU 104 4.49 12 0.10 0.15 + ++ + +++*++ + + # peak 535 # SUP 5.54 Upper HA ILE 103 - HN ASP- 105 3.77 14 0.13 0.24 ++++ + ++++++*++ # peak 546 # SUP 1.51 Upper HN LYS+ 111 - HN LYS+ 112 4.13 10 0.12 0.48 + ++ +++ +* ++ # peak 556 # SUP 4.87 Upper HN LYS+ 121 - QD1 LEU 123 4.21 16 0.25 0.35 +++ ++ *++++ ++++++ # peak 612 # SUP 2.20 Upper HN GLN 116 - HG2 GLN 116 3.76 7 0.09 0.28 + + + * + + + # peak 620 # SUP 5.69 Upper HN GLN 116 - QD1 ILE 119 4.89 13 0.17 0.41 ++ + ++++ ++ ++ *+ # peak 626 # SUP 0.75 Upper HN ILE 103 - HG13 ILE 103 3.99 18 0.31 0.58 +++++++ +*+++++++ ++ # peak 635 # SUP 5.91 Upper HN ASP- 105 - HG2 LYS+ 106 4.55 8 0.09 0.18 +++* + ++ + # peak 644 # SUP 3.94 HG LEU 104 - HN ASP- 105 # SUP 5.85 Upper HN GLU- 114 - QG GLU- 114 3.65 13 0.12 0.27 + + +++ +++ ++*+ + # peak 691 # SUP 4.01 Upper HB VAL 41 - HN LEU 98 4.08 8 0.13 0.43 * + + ++ + ++ # peak 708 # SUP 3.88 HN LEU 98 - HB ILE 103 # SUP 1.23 HN LEU 98 - HG12 ILE 103 # SUP 0.63 Upper HN LEU 98 - QD2 LEU 104 4.18 6 0.08 0.43 +* ++ ++ # peak 711 # SUP 0.47 Upper HN PHE 97 - HB2 ASP- 105 4.27 8 0.07 0.24 ++ *++ ++ + # peak 716 # SUP 3.44 Upper HN PHE 97 - QG2 ILE 103 4.32 12 0.16 0.49 ++ + + ++ ++++ * + # peak 718 # SUP 1.33 QD2 LEU 40 - HN PHE 97 # SUP 1.08 Upper HN MET 96 - QD2 LEU 115 4.65 16 0.23 0.46 + ++++++++* +++++ + # peak 725 # SUP 0.81 Upper QD1 ILE 89 - HN MET 96 4.51 20 0.42 0.49 +++++++++++++++++*++ # peak 726 # SUP 1.50 Upper QB ALA 64 - HN LEU 73 4.71 17 0.26 0.52 *+++ ++++++++++++ + # peak 845 # SUP 1.75 Upper HA LEU 67 - HN ASN 69 4.73 16 0.32 0.52 ++*++ +++++++ ++++ # peak 864 # SUP 2.61 Upper HN LEU 67 - HD2 PRO 68 4.66 20 0.24 0.35 +++++*++++++++++++++ # peak 872 # SUP 3.71 Upper HN LEU 67 - HD3 PRO 68 4.50 18 0.20 0.31 +*+++ +++++++++++++ # peak 873 # SUP 4.39 Upper HN LEU 67 - HG LEU 67 3.49 11 0.16 0.47 + +*+++ + +++ + # peak 877 # SUP 4.86 Upper HG LEU 63 - HN ALA 64 4.69 13 0.15 0.44 + ++++ ++++* + + + # peak 896 # SUP 6.80 Upper HN LEU 63 - HG LEU 63 3.34 7 0.19 0.66 + ++ +++ * # peak 906 # SUP 7.03 Upper HN ILE 56 - QG1 ILE 56 4.02 11 0.11 0.19 +*+ + + + ++ ++ + # peak 937 # SUP 4.66 Upper HN PHE 45 - QD1 ILE 89 4.41 6 0.08 0.17 + ++* + + # peak 970 # SUP 0.92 HN PHE 45 - QG2 VAL 83 # SUP 0.90 Upper HN CYS 50 - HN CYS 53 4.83 12 0.18 0.47 ++ ++ + ++ ++ +* + # peak 973 # SUP 0.75 Upper QG1 VAL 43 - HN ASP- 44 4.32 13 0.13 0.21 ++ +++ +++++ + + * # peak 1008 # SUP 4.23 Upper HN VAL 43 - HA MET 96 4.64 17 0.20 0.32 +++++++++++ ++++ *+ # peak 1011 # SUP 1.50 Upper QB ALA 34 - HN LEU 40 3.81 20 0.22 0.34 ++++++++++++*+++++++ # peak 1038 # SUP 1.52 Upper HB3 GLN 30 - HN GLN 32 4.49 20 0.38 0.44 +++++++*++++++++++++ # peak 1092 # SUP 2.35 Upper HN LYS+ 33 - HG2 LYS+ 33 3.75 10 0.08 0.20 + + + + + +++*+ # peak 1099 # SUP 3.58 Upper HE1 TRP 27 - QG2 VAL 43 3.94 20 0.34 0.46 +++++++*++++++++++++ # peak 1140 # SUP 0.95 Upper HN CYS 21 - QD2 LEU 73 4.51 20 0.39 0.52 ++++++*+++++++++++++ # peak 1169 # SUP 0.02 QG2 VAL 18 - HN CYS 21 # SUP 0.02 HN CYS 21 - QG1 VAL 43 # SUP 0.02 Upper HN ILE 119 - HN HIS 122 4.17 20 0.41 0.53 +++++++++++++*++++++ # peak 1173 # SUP 1.32 Upper HN ILE 119 - QB ALA 120 4.00 18 0.19 0.36 +++*+ ++++ +++++++++ # peak 1183 # SUP 3.78 Upper QG2 VAL 18 - HN ILE 19 3.60 8 0.08 0.24 + ++ + +*+ + # peak 1191 # SUP 4.53 HN ILE 19 - QD1 ILE 19 # SUP 5.01 Upper HN GLN 17 - HN VAL 18 4.32 19 0.17 0.25 ++++++++++++++ +++*+ # peak 1195 # SUP 5.17 Upper HN ASP- 44 - QE PHE 59 4.58 20 0.26 0.38 ++++++++++++++++*+++ # peak 1209 # SUP 0.75 Upper QG LYS+ 66 - HE21 GLN 116 4.69 14 0.13 0.31 * + + +++++++++ ++ # peak 1219 # SUP 0.02 HB3 LEU 115 - HE21 GLN 116 # SUP 0.02 HG LEU 67 - HE21 GLN 116 # SUP 0.02 Upper QG2 ILE 89 - HN ALA 91 3.66 19 0.37 0.49 +++++++++++++++ *+++ # peak 1231 # SUP 1.60 Upper HN PHE 72 - QD2 LEU 73 4.61 6 0.06 0.22 ++ + ++ * # peak 1239 # SUP 4.82 Upper HB ILE 19 - HN LYS+ 74 4.65 10 0.09 0.20 ++* ++++ + ++ # peak 1241 # SUP 2.02 Upper HN ASP- 78 - HB3 LEU 80 4.35 20 0.42 0.61 ++++++*+++++++++++++ # peak 1243 # SUP 0.51 Upper HA PHE 59 - HN PHE 60 3.12 20 0.47 0.52 ++++++++*+++++++++++ # peak 1282 # SUP 3.92 Upper HN THR 118 - HG12 ILE 119 3.63 19 0.27 0.43 ++++*++++++++++++++ # peak 1286 # SUP 4.00 Upper HG3 LYS+ 33 - HN ALA 34 3.33 14 0.23 0.54 + +++++ + * ++ ++++ # peak 1294 # SUP 4.73 Upper HN LEU 80 - HG LEU 80 3.48 6 0.11 0.42 + + + *+ + # peak 1313 # SUP 5.56 Upper HA ILE 19 - HG13 ILE 19 3.46 11 0.10 0.21 + ++ *++ +++++ # peak 88 # SUP 4.75 Upper HA ILE 19 - QD1 ILE 19 2.93 6 0.07 0.16 + + * ++ + # peak 89 # SUP 4.83 Upper HB ILE 19 - QD1 ILE 19 2.81 16 0.13 0.36 ++*+++ ++++ ++++++ # peak 94 # SUP 4.07 Upper HA GLU- 25 - HG3 GLU- 25 3.25 14 0.10 0.11 + ++++++ +++ +* ++ # peak 144 # SUP 3.40 Upper HB2 GLU- 25 - HG3 GLU- 25 2.61 20 0.14 0.15 *+++++++++++++++++++ # peak 161 # SUP 3.74 Upper HA GLU- 29 - HB2 GLU- 29 2.76 6 0.10 0.28 + + + ++ * # peak 193 # SUP 5.00 Upper HA GLU- 29 - HB3 GLU- 29 2.63 17 0.14 0.23 +++++++ + ++++++++* # peak 194 # SUP 4.00 HA GLU- 29 - HG3 GLU- 29 # SUP 3.74 Upper HB2 GLU- 29 - HG2 GLU- 29 2.50 11 0.10 0.19 ++ + + ++ ++ + *+ # peak 205 # SUP 4.29 Upper HA LEU 31 - QD1 LEU 31 3.41 19 0.31 0.60 *+++++++++++++++++ + # peak 228 # SUP 4.71 Upper HA LYS+ 33 - QD LYS+ 33 3.72 11 0.08 0.17 +++ + + + ++*++ # peak 273 # SUP 5.09 Upper HA LYS+ 33 - QE LYS+ 33 3.46 7 0.08 0.26 +++ * + + + # peak 274 # SUP 5.54 HB2 ASN 28 - HA GLU- 29 # SUP 4.62 Upper HG3 LYS+ 33 - QD LYS+ 33 2.40 8 0.07 0.17 + ++ *+ ++ + # peak 296 # SUP 4.26 Upper HA ARG+ 54 - HB2 ARG+ 54 2.71 10 0.16 0.35 *+ +++ +++ ++ # peak 539 # SUP 5.00 Upper HA ARG+ 54 - HG2 ARG+ 54 3.09 10 0.24 0.53 + * + ++++++ + # peak 540 # SUP 4.69 Upper HA ARG+ 54 - HD2 ARG+ 54 4.55 9 0.12 0.35 + + * +++++ + # peak 550 # SUP 4.74 Upper HB3 LEU 63 - QD1 LEU 63 2.97 6 0.07 0.25 + ++ +* + # peak 665 # SUP 5.88 Upper HA LYS+ 65 - HG3 LYS+ 65 3.58 8 0.06 0.15 + ++ +* +++ # peak 683 # SUP 4.68 Upper HA LYS+ 65 - QD LYS+ 65 3.70 7 0.06 0.27 ++ + +* ++ # peak 707 # SUP 4.75 Upper HA LEU 73 - QD1 LEU 73 3.98 9 0.07 0.14 *++ + + +++ + # peak 830 # SUP 5.00 Upper HA LEU 73 - QD2 LEU 73 2.98 10 0.18 0.43 +++ + +* +++ + # peak 831 # SUP 5.39 Upper HB2 LYS+ 74 - HG2 LYS+ 74 2.90 16 0.12 0.16 +++*+ + ++++++++++ # peak 865 # SUP 5.44 Upper HA LEU 80 - QD1 LEU 80 3.50 6 0.08 0.33 +* +++ + # peak 946 # SUP 4.19 Upper HA LYS+ 99 - HG3 LYS+ 99 3.31 17 0.27 0.51 *+++++++++ + ++++ ++ # peak 1160 # SUP 6.44 Upper HA LYS+ 99 - QD LYS+ 99 3.31 11 0.29 0.80 + ++ +++ *+ + + + # peak 1161 # SUP 5.82 Upper HB2 LYS+ 99 - QD LYS+ 99 2.40 19 0.24 0.97 ++++++++++++ +*+++++ # peak 1167 # SUP 4.62 Upper HA LYS+ 99 - QE LYS+ 99 3.62 11 0.14 0.35 + ++++++ * + ++ # peak 1188 # SUP 5.88 Upper HB3 LYS+ 99 - QE LYS+ 99 2.59 8 0.11 0.61 * + ++ + ++ + # peak 1189 # SUP 4.90 Upper HB2 GLU- 100 - HG2 GLU- 100 2.75 20 0.26 0.30 ++*+++++++++++++++++ # peak 1201 # SUP 3.25 Upper HB3 GLU- 100 - HG2 GLU- 100 2.48 6 0.05 0.27 + + + +* + # peak 1205 # SUP 3.25 Upper HA LEU 104 - HG LEU 104 3.42 8 0.13 0.38 + +++ ++ +* # peak 1269 # SUP 5.95 Upper HA LEU 104 - QD1 LEU 104 3.53 8 0.08 0.25 + ++ +* ++ + # peak 1270 # SUP 5.31 Upper HA LEU 104 - QD2 LEU 104 2.88 13 0.15 0.28 +++++ +* +++ + ++ # peak 1271 # SUP 5.59 Upper HB2 LEU 104 - QD1 LEU 104 2.67 7 0.14 0.55 + +* ++ ++ # peak 1291 # SUP 5.31 Upper HA LYS+ 106 - HG2 LYS+ 106 3.98 7 0.05 0.15 + + ++ ++* # peak 1309 # SUP 5.13 Upper HB2 LYS+ 111 - HD2 LYS+ 111 3.13 8 0.08 0.41 + + ++ + + * + # peak 1399 # SUP 6.70 Upper HG2 LYS+ 111 - HD2 LYS+ 111 2.69 12 0.12 0.23 +++ ++ + * + ++ ++ # peak 1400 # SUP 5.98 Upper HG3 LYS+ 111 - HD2 LYS+ 111 2.73 13 0.12 0.20 +++ ++ + +++ ++ *+ # peak 1401 # SUP 5.44 Upper HG2 LYS+ 111 - HD3 LYS+ 111 2.63 6 0.06 0.20 + + ++ + * # peak 1407 # SUP 5.98 Upper HB2 GLN 116 - HG2 GLN 116 2.60 13 0.15 0.28 + ++++ +*+++ + ++ # peak 1489 # SUP 3.76 Upper HA ILE 119 - HG13 ILE 119 3.34 10 0.18 0.48 ++ + + ++ + + +* # peak 1501 # SUP 5.79 Upper HB ILE 119 - QD1 ILE 119 2.99 9 0.09 0.20 ++ + + *+ + ++ # peak 1508 # SUP 5.44 Upper QG2 ILE 119 - HG12 ILE 119 3.04 10 0.10 0.18 ++ + + + ++ + +* # peak 1517 # SUP 6.29 Upper HB3 LEU 123 - QD1 LEU 123 2.76 17 0.28 0.46 +++ ++ +++++ ++++++* # peak 1602 # SUP 5.73 Upper HA LYS+ 121 - HD3 LYS+ 121 3.35 8 0.18 0.50 + +++ + + + * # peak 1675 # SUP 6.63 Upper HN VAL 75 - HB VAL 75 3.29 10 0.14 0.35 +++ + ++++ + * # peak 2234 # SUP 3.74 Upper QE PHE 45 - QG2 VAL 75 3.87 16 0.18 0.35 ++++ ++ ++++++* + ++ # peak 2241 # SUP 0.75 QD PHE 72 - QG2 VAL 75 # SUP 0.66 Upper HB VAL 42 - QD PHE 60 4.01 9 0.10 0.30 + *+ + + ++ ++ # peak 2271 # SUP 2.00 Upper HA GLN 17 - QB ALA 64 3.11 19 0.24 0.36 + ++++++++++++++*+++ # peak 2307 # SUP 1.22 Upper QG2 VAL 18 - HG2 LYS+ 65 2.91 19 0.22 0.36 +++++*+++++++ ++++++ # peak 2314 # SUP 0.24 HB3 LEU 40 - QG1 VAL 41 # SUP 3.66 Upper QG2 VAL 18 - QD PHE 60 3.17 8 0.09 0.41 ++ ++ * ++ + # peak 2321 # SUP 2.29 Upper HA VAL 83 - HB2 ASP- 86 3.45 14 0.13 0.22 + +++*++ ++++ ++ + # peak 2382 # SUP 0.75 Upper HA SER 82 - QB ALA 84 3.61 20 0.51 0.58 ++++++++++++*+++++++ # peak 2407 # SUP 1.35 Upper HA THR 26 - HN GLN 30 3.83 18 0.28 0.54 ++++*+ ++++++++++++ # peak 2411 # SUP 1.27 Upper HB3 TRP 27 - HN ASN 28 3.79 20 0.26 0.49 +++++++++++++++++++* # peak 2431 # SUP 5.40 Upper HA GLU- 29 - HN GLN 30 3.20 20 0.40 0.43 +++++++++++++++++++* # peak 2441 # SUP 5.32 Upper HG2 GLN 30 - HE21 GLN 30 3.63 10 0.10 0.18 + +* + ++++++ # peak 2451 # SUP 4.46 Upper HG3 GLN 30 - HE21 GLN 30 3.80 15 0.26 0.36 ++ ++++*++ ++++++ # peak 2452 # SUP 3.60 Upper HB3 LEU 31 - HN GLN 32 3.70 20 0.21 0.26 +++++++++++++*++++++ # peak 2464 # SUP 5.96 HB3 LEU 31 - HN ALA 34 # SUP 0.85 Upper QG2 VAL 83 - HD1 TRP 87 3.33 17 0.18 0.43 ++ ++++*++++++++ ++ # peak 2472 # SUP 0.82 Upper HZ2 TRP 27 - QD2 LEU 31 3.35 18 0.20 0.28 ++*+++ ++++++++++++ # peak 2476 # SUP 3.06 Upper HE22 GLN 30 - QD2 LEU 31 3.84 7 0.10 0.30 + +++ * + + # peak 2477 # SUP 2.92 Upper QG2 ILE 56 - QD1 ILE 56 2.79 11 0.14 0.45 +++ ++++ +*+ + # peak 2492 # SUP 3.37 Upper HA PHE 55 - QG2 ILE 56 3.37 6 0.06 0.28 + * ++ + + # peak 2494 # SUP 3.65 QG2 ILE 56 - HA ALA 110 # SUP 0.75 Upper HN ASN 35 - HB2 ASN 35 3.27 9 0.06 0.18 ++ + +++ * ++ # peak 2506 # SUP 5.68 Upper HB3 ASN 35 - QB GLU- 36 3.98 9 0.08 0.29 + * +++ + +++ # peak 2510 # SUP 4.95 Upper HB2 ASN 35 - QB GLU- 36 3.79 7 0.09 0.22 *++ + + ++ # peak 2511 # SUP 5.27 HB2 ASN 28 - HB3 GLU- 29 # SUP 4.02 Upper QB ALA 91 - HN MET 92 3.27 19 0.38 0.43 +++*+++++++++++ ++++ # peak 2542 # SUP 3.44 Upper HA LEU 40 - QD1 LEU 40 3.79 6 0.07 0.28 + ++ + * + # peak 2544 # SUP 4.61 Upper QD2 LEU 40 - QG2 VAL 70 3.25 20 0.31 0.56 ++++++*+++++++++++++ # peak 2558 # SUP 3.74 Upper HB2 LEU 40 - QD1 LEU 40 2.96 13 0.13 0.24 + ++* ++ +++++ ++ # peak 2568 # SUP 3.44 Upper QG1 VAL 42 - QD PHE 60 3.05 9 0.11 0.30 +++ + + ++ +* # peak 2587 # SUP 0.75 Upper HB2 TRP 49 - HD1 TRP 49 3.52 20 0.39 0.41 +++++++++++++*++++++ # peak 2622 # SUP 3.75 Upper QB ALA 47 - QB CYS 50 3.61 18 0.23 0.39 ++++ +++++*+++++++ + # peak 2627 # SUP 3.20 Upper HB2 PRO 52 - QB PHE 55 4.04 6 0.10 0.44 + * + +++ # peak 2631 # SUP 0.75 HB2 PRO 52 - HB3 CYS 53 # SUP 4.12 Upper HB3 PRO 52 - QB PHE 55 3.84 12 0.12 0.27 ++++ + + ++* ++ + # peak 2632 # SUP 0.75 Upper HB3 ARG+ 54 - QB ALA 57 3.11 20 0.30 0.49 +++++++*++++++++++++ # peak 2674 # SUP 0.75 Upper HN ARG+ 54 - HB3 ARG+ 54 3.37 10 0.10 0.19 +++ + *+++ + + # peak 2675 # SUP 4.49 Upper QD1 ILE 56 - QB ALA 110 3.20 7 0.09 0.43 * + + +++ + # peak 2687 # SUP 0.99 Upper HA PHE 60 - QD1 LEU 63 3.26 9 0.18 0.65 +++ + + *+ + + # peak 2736 # SUP 3.06 Upper HN ASP- 62 - HB2 ASP- 62 3.16 9 0.14 0.35 *+ + + ++ + ++ # peak 2761 # SUP 3.84 Upper HN ASP- 62 - HB2 LEU 63 4.25 20 0.28 0.62 +++++*++++++++++++++ # peak 2771 # SUP 4.54 Upper HB2 LEU 67 - QD1 LEU 67 2.93 17 0.17 0.27 ++ ++*+++ +++++++ ++ # peak 2812 # SUP 2.99 Upper HA LEU 67 - QD2 LEU 67 2.97 7 0.13 0.51 + *+ + + + + # peak 2813 # SUP 2.91 Upper QD1 LEU 67 - HG2 PRO 68 3.21 20 0.32 0.60 +++++*++++++++++++++ # peak 2815 # SUP 1.57 Upper HG LEU 40 - QG2 VAL 70 3.28 9 0.10 0.33 + ++ + * ++ + + # peak 2860 # SUP 3.33 Upper QG1 VAL 70 - QD PHE 72 3.85 15 0.17 0.36 ++ + +++ + +++++++* # peak 2864 # SUP 2.07 QG1 VAL 70 - HZ PHE 72 # SUP 2.17 Upper HB2 PHE 72 - QD2 LEU 73 3.71 20 0.42 0.52 *+++++++++++++++++++ # peak 2878 # SUP 4.96 Upper HB2 GLU- 79 - HN LEU 80 3.44 20 0.27 0.38 +++++++++++*++++++++ # peak 2910 # SUP 4.92 Upper QG GLU- 79 - HN LEU 80 3.67 19 0.16 0.29 ++++++++++*+++ +++++ # peak 2913 # SUP 4.85 Upper HB2 LEU 80 - QD2 LEU 80 2.86 6 0.09 0.35 + + *+ + + # peak 2915 # SUP 4.31 Upper HE3 TRP 27 - QD2 LEU 80 3.59 18 0.23 0.42 ++++++*+++++++++ ++ # peak 2917 # SUP 4.59 Upper HB2 ASP- 86 - HE3 TRP 87 3.46 20 0.33 0.43 ++++++++++++*+++++++ # peak 2946 # SUP 3.30 Upper HA ILE 89 - QD1 ILE 89 3.20 19 0.42 0.49 *++++++++++++++ ++++ # peak 2957 # SUP 5.98 Upper HD1 TRP 87 - QG2 ILE 89 3.62 18 0.18 0.29 +++++ +++++++++*+++ # peak 2965 # SUP 0.75 Upper HN TRP 87 - QD1 ILE 89 3.95 16 0.16 0.28 + ++++++ +++*++++ + # peak 2988 # SUP 2.39 Upper HN PHE 45 - HB THR 94 4.26 6 0.08 0.55 + + ++ *+ # peak 3027 # SUP 3.30 Upper HN PHE 95 - HB2 PHE 95 3.58 6 0.04 0.16 + * + + ++ # peak 3038 # SUP 3.87 Upper QE PHE 45 - HB2 MET 96 3.84 7 0.08 0.18 + ++ * + + + # peak 3048 # SUP 1.99 Upper QD1 ILE 89 - HB2 MET 96 3.95 18 0.21 0.35 ++++ ++++++++++++*+ # peak 3054 # SUP 1.50 Upper HG2 MET 96 - HN PHE 97 4.10 17 0.19 0.37 +++ ++++++ ++* +++++ # peak 3056 # SUP 4.94 Upper QG2 THR 94 - HG2 MET 96 3.87 19 0.30 0.41 +++*+++++++++ ++++++ # peak 3058 # SUP 1.32 Upper HB3 PHE 97 - HB3 ASP- 105 4.05 6 0.06 0.18 *++ ++ + # peak 3074 # SUP 2.00 Upper HA LEU 98 - HN ASP- 105 3.98 10 0.13 0.42 *++++ ++++ + # peak 3077 # SUP 3.56 Upper HB VAL 41 - QB LEU 98 2.93 16 0.23 0.50 ++*+++ ++++++++ ++ # peak 3081 # SUP 2.68 QB LEU 98 - HB ILE 103 # SUP 0.75 QB LEU 98 - HG12 ILE 103 # SUP 2.22 Upper HN VAL 41 - QB LEU 98 4.04 19 0.25 0.42 +*++++++ +++++++++++ # peak 3083 # SUP 2.45 Upper HN LEU 98 - HG LEU 98 3.79 8 0.07 0.25 + + + * + + ++ # peak 3086 # SUP 2.60 Upper HA GLU- 100 - HN GLY 101 3.34 13 0.15 0.30 + + + *+++ ++ + ++ + # peak 3098 # SUP 3.59 Upper HN LYS+ 102 - HG2 LYS+ 102 3.96 6 0.05 0.33 + + ++ +* # peak 3110 # SUP 4.01 Upper HN ILE 103 - HB ILE 103 3.13 12 0.19 0.41 + ++ *+ + ++++ + + # peak 3118 # SUP 5.26 Upper HG12 ILE 103 - HA LEU 104 3.85 18 0.19 0.38 ++ ++++++++++++*+++ # peak 3119 # SUP 4.49 Upper QD1 LEU 98 - HG12 ILE 103 3.75 15 0.27 0.40 +++*+++++ ++++ + + # peak 3123 # SUP 0.75 Upper QD1 LEU 98 - HG13 ILE 103 3.64 11 0.12 0.37 + ++ + ++ +++*+ # peak 3125 # SUP 0.75 Upper HN ILE 103 - QD1 ILE 103 3.87 8 0.15 0.48 ++ + + + + * + # peak 3128 # SUP 5.90 Upper HB2 PHE 97 - HB2 LEU 104 3.91 11 0.11 0.32 + + + ++ +++ + * + # peak 3133 # SUP 2.07 Upper HN LEU 104 - HG LEU 104 3.48 16 0.19 0.58 +++++ ++++*++ + +++ # peak 3137 # SUP 7.03 Upper HN LEU 104 - QD1 LEU 104 3.96 18 0.21 0.31 ++++++++ + *++++++++ # peak 3140 # SUP 6.52 Upper QB LYS+ 106 - QG2 VAL 107 3.64 9 0.10 0.42 + *+ + + + +++ # peak 3164 # SUP 3.99 HG13 ILE 103 - QB LYS+ 106 # SUP 0.02 Upper QG2 VAL 107 - QB GLU- 114 2.99 9 0.09 0.26 + + + +*+ +++ # peak 3180 # SUP 1.50 Upper HN LYS+ 112 - HG2 LYS+ 112 3.98 7 0.09 0.32 ++ *+ + ++ # peak 3215 # SUP 6.13 Upper HB3 ASP- 62 - HD2 LYS+ 112 3.69 16 0.16 0.30 +++ + +++*+++ ++ +++ # peak 3221 # SUP 0.75 Upper HB3 ASP- 62 - HD3 LYS+ 112 3.98 16 0.17 0.31 +++* +++ +++++++++ # peak 3223 # SUP 0.75 Upper QD1 ILE 56 - QE LYS+ 112 3.75 11 0.11 0.24 +++ + + ++ *+++ # peak 3225 # SUP 0.91 Upper HN GLU- 114 - QG GLU- 114 3.51 15 0.18 0.36 +++++++ +++ ++*+ + # peak 3237 # SUP 4.01 QG GLU- 114 - HN GLN 116 # SUP 3.26 Upper QG GLU- 114 - HN LEU 115 4.06 6 0.05 0.20 *++ + + + # peak 3238 # SUP 5.61 Upper QE PHE 95 - HB2 LEU 115 3.70 18 0.23 0.46 ++ ++++*++++++++++ + # peak 3249 # SUP 1.50 Upper HN LEU 115 - HG LEU 115 3.86 8 0.20 0.66 + + ++* +++ # peak 3254 # SUP 6.43 Upper QD1 LEU 63 - HG2 GLN 116 3.81 6 0.07 0.43 + ++* + + # peak 3266 # SUP 3.07 Upper HE21 GLN 116 - HA SER 117 3.76 9 0.09 0.20 + + + + + * +++ # peak 3274 # SUP 1.96 Upper QE PHE 59 - HB THR 118 4.01 16 0.15 0.27 +++++ +++ ++++*+++ # peak 3282 # SUP 1.14 HB THR 118 - HN HIS 122 # SUP 0.98 Upper HA THR 118 - HD2 LYS+ 121 3.42 9 0.11 0.25 + +++ ++ + * + # peak 3287 # SUP 2.26 Upper QG2 THR 118 - HA ILE 119 3.06 18 0.18 0.44 +++++++++ +++++ +++* # peak 3299 # SUP 4.52 Upper HA ILE 119 - HN LEU 123 4.05 16 0.15 0.24 + + ++ +++++ +++++*+ # peak 3307 # SUP 1.64 Upper QG2 ILE 119 - HA ALA 120 3.61 20 0.27 0.46 +++++++++++++*++++++ # peak 3311 # SUP 3.85 Upper QG2 ILE 119 - HN ALA 120 3.52 6 0.08 0.20 ++ ++ * + # peak 3312 # SUP 5.74 Upper QD PHE 59 - HG13 ILE 119 3.73 18 0.45 0.92 ++++++++*+++++++ ++ # peak 3317 # SUP 1.99 Upper QD PHE 59 - HG12 ILE 119 3.53 11 0.19 0.85 ++ ++ + ++ + * ++ # peak 3319 # SUP 1.63 Upper HA GLN 116 - QD1 ILE 119 3.30 11 0.17 0.42 ++++ + ++ * + ++ # peak 3323 # SUP 2.96 Upper HA THR 118 - HB3 LYS+ 121 3.70 15 0.15 0.26 +++++ ++++++ +++ * # peak 3333 # SUP 2.61 HA ILE 119 - HB3 LYS+ 121 # SUP 2.72 Upper QG2 ILE 119 - HB2 HIS 122 3.57 19 0.19 0.38 ++++++++*++++++++++ # peak 3340 # SUP 0.75 Upper HB3 LEU 80 - QD2 LEU 80 3.00 10 0.10 0.21 + ++++ + + + * + # peak 3364 # SUP 3.25 Upper QD2 LEU 40 - HB3 LYS+ 99 3.84 8 0.07 0.31 ++ + *++ + + # peak 3376 # SUP 2.20 Upper HA GLN 116 - HG3 GLN 116 3.81 7 0.10 0.38 + ++*+ + + # peak 3381 # SUP 4.07 Upper HN GLN 116 - HG3 GLN 116 3.84 12 0.19 0.50 + +*++ +++++++ # peak 3387 # SUP 6.19 Upper HN GLU- 25 - HD1 TRP 27 4.43 20 0.65 0.81 +++++++++++++++++++* # peak 48 # SUP 2.31 Upper HD1 TRP 27 - QG2 VAL 83 4.07 6 0.07 0.32 + + + + *+ # peak 68 # SUP 0.60 HD1 TRP 27 - QD2 LEU 31 # SUP 0.74 Upper QD PHE 45 - HB2 MET 96 4.71 9 0.10 0.24 + +++ + +*+ + # peak 96 # SUP 2.00 QD PHE 45 - HB3 ASP- 76 # SUP 0.67 Upper HZ2 TRP 49 - HB3 PRO 52 4.18 13 0.13 0.32 + + *++++ ++ ++ ++ # peak 118 # SUP 0.75 Upper QB ALA 47 - HZ2 TRP 49 4.12 17 0.23 0.33 ++* ++++++ ++++++++ # peak 119 # SUP 1.94 Upper HD2 ARG+ 54 - QD PHE 55 3.64 14 0.19 0.53 + + + +++++++++*+ # peak 122 # SUP 2.50 HB3 CYS 53 - QD PHE 55 # SUP 0.84 Upper QD PHE 97 - HA ILE 119 3.97 6 0.09 0.43 + + ++ + * # peak 141 # SUP 0.75 Upper QD PHE 59 - HN LEU 115 4.50 18 0.28 0.63 ++++ +++++++++++ +*+ # peak 148 # SUP 2.17 Upper QE PHE 59 - HB THR 118 4.06 18 0.17 0.30 ++++++ ++++ ++++*+++ # peak 161 # SUP 1.14 Upper QE PHE 59 - QG2 THR 118 4.18 6 0.08 0.21 + ++ + + * # peak 167 # SUP 1.33 Upper QD PHE 72 - QD1 ILE 119 4.44 10 0.14 0.40 ++ * + ++ + + ++ # peak 186 # SUP 1.50 QD PHE 72 - HB VAL 75 # SUP 0.40 Upper QD PHE 72 - QD2 LEU 73 4.46 12 0.15 0.38 +++ +++ *+ ++ + + # peak 187 # SUP 5.25 Upper HB2 LEU 67 - HZ PHE 72 4.19 8 0.09 0.24 + ++ ++ ++ * # peak 202 # SUP 1.97 HG2 PRO 68 - HZ PHE 72 # SUP 0.95 Upper HZ PHE 72 - QD1 ILE 119 3.35 9 0.09 0.27 +* + + ++ + ++ # peak 204 # SUP 1.33 Upper HA TRP 87 - HD1 TRP 87 4.41 20 0.38 0.42 +++++++*++++++++++++ # peak 222 # SUP 3.35 Upper HB2 ASP- 86 - HD1 TRP 87 3.76 20 0.32 0.44 ++++++*+++++++++++++ # peak 225 # SUP 2.88 Upper HB2 LYS+ 121 - HD2 HIS 122 4.25 10 0.11 0.17 + +*+ + + ++++ # peak 253 # SUP 5.07 Upper HD2 HIS 122 - QD1 LEU 123 4.42 10 0.13 0.42 ++ ++++ + + * + # peak 257 # SUP 3.89 HB3 LEU 104 - HD2 HIS 122 # SUP 0.13 HD2 HIS 122 - QD2 LEU 123 # SUP 3.62 Angle PSI VAL 43 116.00 160.00 15 6.08 10.32 +++ +++ ++++ ++++* Angle PSI ALA 47 109.00 151.00 9 4.38 9.02 +*+ + +++ + + Angle PHI SER 48 289.00 309.00 6 3.53 8.69 +++ ++* Angle PSI SER 48 322.00 342.00 9 3.94 6.90 + +++ ++ + *+ Angle PSI PRO 58 317.00 327.00 18 7.92 14.09 ++ ++++++ ++++++*+++ Angle PHI PHE 59 280.00 300.00 18 7.13 11.20 +++ ++++++++ +++*+++ Angle PHI LEU 71 230.00 270.00 10 4.52 10.93 ++++ +++ * ++ Angle PSI PHE 72 123.00 143.00 6 3.99 10.16 + ++ * + + Angle PHI LYS+ 81 292.00 312.00 11 5.93 14.64 +*+ + ++++ +++ Angle PSI ASP- 86 324.00 344.00 8 5.14 8.09 *+ + + + ++ + Angle PHI TRP 87 253.00 289.00 7 4.33 6.82 + + + *++ + Angle PHI ALA 91 230.00 276.00 20 9.66 11.00 +++++++++++++++*++++ Angle PSI ALA 91 120.00 154.00 20 31.26 35.05 +++*++++++++++++++++ Angle PHI MET 92 226.00 270.00 20 29.42 40.09 +++++++++++++++*++++ Angle PSI PRO 93 128.00 154.00 19 12.32 16.35 +++++++++++++++ +*++ Angle PHI THR 94 210.00 250.00 15 5.68 8.57 ++++++ ++++ +++ +* Angle PSI PHE 95 122.00 144.00 9 4.60 7.72 + + ++ ++ +* + 215 violated distance constraints. 17 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.57 +/- 0.08 A (0.46..0.74 A) Average heavy atom RMSD to mean : 1.00 +/- 0.09 A (0.89..1.19 A)