Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 19.17 158 42.4 0.62 11 16.6 0.38 20 329.3 30.77 2 19.92 154 39.8 0.56 11 18.6 0.40 18 332.7 36.29 3 21.50 162 43.8 0.76 11 18.7 0.35 21 347.3 31.44 4 21.53 155 43.4 0.73 11 18.5 0.48 16 330.2 32.13 5 21.57 157 42.5 1.03 11 18.9 0.40 15 338.9 29.93 6 21.82 145 41.9 1.22 10 18.1 0.39 18 333.9 35.87 7 21.88 159 43.5 0.72 11 20.1 0.38 19 357.2 29.26 8 22.07 164 43.0 0.88 10 19.5 0.38 16 346.1 35.72 9 22.13 154 42.4 1.08 10 16.3 0.35 12 322.5 37.29 10 22.20 153 42.2 1.23 9 18.5 0.50 18 327.6 37.37 11 22.32 157 41.6 0.99 14 18.8 0.38 17 342.1 38.44 12 22.56 150 43.7 0.76 11 19.8 0.42 18 346.0 30.52 13 22.77 167 45.3 0.83 9 20.8 0.31 16 334.5 36.78 14 22.88 156 42.2 1.07 12 19.1 0.43 12 344.5 37.64 15 22.93 150 43.5 0.99 12 20.2 0.44 19 355.1 29.13 16 23.05 172 48.0 0.99 9 19.7 0.31 24 363.5 29.21 17 23.10 170 44.9 0.82 15 20.7 0.43 20 338.4 36.43 18 23.32 172 45.1 0.78 12 20.6 0.39 23 372.6 36.68 19 23.33 161 44.2 0.70 13 20.8 0.40 24 363.9 36.21 20 23.33 158 44.7 0.61 14 19.6 0.43 26 359.7 36.59 Ave 22.17 159 43.4 0.87 11 19.2 0.40 19 344.3 34.18 +/- 1.07 7 1.7 0.19 2 1.2 0.05 4 13.6 3.29 Min 19.17 145 39.8 0.56 9 16.3 0.31 12 322.5 29.13 Max 23.33 172 48.0 1.23 15 20.8 0.50 26 372.6 38.44 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 HA ALA 20 - HN THR 23 3.99 14 0.38 1.23 ++ +++++*++ ++ ++ # peak 328 # SUP 1.07 Upper HN THR 23 - HB THR 26 3.72 16 0.17 0.25 ++++ +++ +++++++*+ # peak 329 # SUP 2.80 Upper HN SER 37 - HN THR 39 3.33 6 0.07 0.13 ++ + +* + # peak 349 # SUP 1.51 Upper HA PRO 68 - HN VAL 70 4.35 20 0.41 0.70 ++++++++++++++++*+++ # peak 430 # SUP 1.07 Upper HA TRP 87 - HN ILE 89 4.38 10 0.09 0.19 + + +++ ++ +*+ # peak 494 # SUP 0.24 HA ASP- 86 - HN ILE 89 # SUP 0.58 Upper HN GLN 90 - HA ALA 91 3.88 20 0.44 0.56 +++++++*++++++++++++ # peak 496 # SUP 3.27 Upper HN GLY 101 - HN LYS+ 102 3.63 13 0.18 0.51 ++++ + ++ + + + *++ # peak 531 # SUP 2.76 Upper HN LYS+ 121 - QD1 LEU 123 4.24 17 0.21 0.30 +++ ++ +++++++ ++++* # peak 612 # SUP 2.20 Upper HG3 GLN 116 - HN SER 117 4.23 12 0.19 0.71 ++ + + *++ +++ ++ # peak 617 # SUP 4.07 Upper HN GLN 116 - HG2 GLN 116 3.79 11 0.17 0.37 ++ + + +++ +* ++ # peak 620 # SUP 5.04 Upper HN LYS+ 106 - QG2 THR 118 4.75 7 0.07 0.52 ++ + + +* + # peak 650 # SUP 1.56 Upper HN LYS+ 111 - HG3 LYS+ 111 3.46 6 0.13 0.83 + + +* ++ # peak 673 # SUP 5.99 Upper HN GLU- 114 - QG GLU- 114 3.67 11 0.09 0.26 + * + + + ++ + +++ # peak 691 # SUP 4.11 Upper HN LEU 98 - QD2 LEU 104 4.21 15 0.19 0.38 + +* ++++++ ++++++ # peak 711 # SUP 0.76 Upper HN PHE 97 - HB2 ASP- 105 4.30 10 0.10 0.31 + + +++ ++ * ++ # peak 716 # SUP 3.44 Upper QD1 ILE 89 - HN MET 96 4.54 20 0.36 0.48 +++*++++++++++++++++ # peak 726 # SUP 0.75 Upper HA ILE 89 - HN ALA 91 4.11 8 0.22 0.60 + *++ + + ++ # peak 742 # SUP 2.49 Upper QD1 ILE 89 - HN GLN 90 4.49 11 0.12 0.38 +++ +*+++ ++ + # peak 760 # SUP 5.12 Upper QD2 LEU 80 - HN LYS+ 81 4.22 12 0.17 0.39 +++ + + +*++ +++ # peak 801 # SUP 4.48 Upper HB VAL 42 - HN LEU 73 3.73 7 0.08 0.16 * +++ ++ + # peak 842 # SUP 2.50 HN LEU 73 - HB3 LYS+ 74 # SUP 3.04 Upper HA LEU 67 - HN ASN 69 4.77 19 0.33 0.57 ++++++*++++++ ++++++ # peak 864 # SUP 2.61 Upper HN LEU 67 - HD2 PRO 68 4.69 20 0.23 0.29 ++++*+++++++++++++++ # peak 872 # SUP 3.71 Upper HN LEU 67 - HD3 PRO 68 4.53 17 0.16 0.22 ++++ ++++++*+ ++++ + # peak 873 # SUP 4.40 Upper HN LEU 67 - HG LEU 67 3.51 14 0.17 0.40 +++ ++ + ++ ++*+++ # peak 877 # SUP 4.70 Upper HG LEU 63 - HN ALA 64 4.73 14 0.16 0.31 +++ ++ * +++ ++ +++ # peak 896 # SUP 6.78 Upper HN ILE 56 - QG1 ILE 56 4.05 8 0.10 0.18 ++ ++ ++ + * # peak 937 # SUP 4.20 Upper HN PHE 45 - HB THR 94 4.74 13 0.21 0.37 + + ++++ ++ +++*+ # peak 966 # SUP 3.30 Upper HN PHE 45 - QD1 ILE 89 4.44 9 0.10 0.32 + +*+ + ++ ++ # peak 970 # SUP 1.09 HN PHE 45 - QG2 VAL 83 # SUP 0.70 Upper HN CYS 50 - HN CYS 53 4.87 7 0.08 0.28 ++ + +* + + # peak 973 # SUP 0.99 Upper HN LEU 31 - QD1 LEU 73 4.84 10 0.10 0.37 +*++ +++ + + + # peak 994 # SUP 1.30 Upper QG1 VAL 43 - HN ASP- 44 4.35 14 0.12 0.17 +++++ ++++++ +*+ # peak 1008 # SUP 4.23 Upper HN VAL 43 - HA MET 96 4.67 20 0.27 0.43 ++++*+++++++++++++++ # peak 1011 # SUP 1.50 Upper QB ALA 34 - HN LEU 40 3.83 20 0.34 0.54 +++++++++++*++++++++ # peak 1038 # SUP 1.53 Upper HN GLN 30 - HG2 GLN 30 3.38 6 0.12 0.73 * + + + ++ # peak 1078 # SUP 7.39 Upper HN GLN 30 - HG LEU 31 4.33 19 0.23 0.37 +*+++++++ ++++++++++ # peak 1080 # SUP 5.22 Upper HB3 GLN 30 - HN GLN 32 4.53 20 0.44 0.66 ++++++++++++++*+++++ # peak 1092 # SUP 2.37 Upper HN LYS+ 33 - HG2 LYS+ 33 3.78 14 0.11 0.20 +++++ ++ +++*+++ # peak 1099 # SUP 3.58 Upper HE1 TRP 27 - QG2 VAL 43 3.97 16 0.18 0.29 +++ + ++++ ++++++* + # peak 1140 # SUP 0.98 Upper QG2 VAL 24 - HN GLU- 25 3.78 7 0.10 0.34 + +++ + + * # peak 1149 # SUP 4.79 Upper HB3 CYS 21 - HN THR 23 4.57 6 0.08 0.30 + ++* ++ # peak 1158 # SUP 2.28 Upper HN THR 23 - QG2 THR 26 4.48 19 0.29 0.47 +++++++++ ++++++*+++ # peak 1159 # SUP 1.92 Upper HN CYS 21 - QD2 LEU 73 4.54 18 0.38 0.67 ++++++++* +++++ ++++ # peak 1169 # SUP 1.74 Upper QG2 VAL 18 - HN ILE 19 3.63 9 0.10 0.35 ++ ++ *+ +++ # peak 1191 # SUP 4.53 HN ILE 19 - QD1 ILE 19 # SUP 5.02 Upper HN GLN 17 - HN VAL 18 4.35 20 0.22 0.26 ++++++++*+++++++++++ # peak 1195 # SUP 5.17 Upper HN ASP- 44 - QE PHE 59 4.61 18 0.25 0.39 +++++*+++++ +++++++ # peak 1209 # SUP 0.75 Upper HB3 LEU 115 - HE21 GLN 116 4.72 17 0.29 0.90 ++ +++++*+++++++++ # peak 1219 # SUP 3.57 Upper HB ILE 19 - HN LYS+ 74 4.68 16 0.15 0.30 ++ ++++++ + ++ +*+++ # peak 1241 # SUP 2.31 Upper HN ASP- 78 - HB3 LEU 80 4.38 20 0.38 0.48 +++++++++++++++++*++ # peak 1243 # SUP 0.53 Upper HA PHE 59 - HN PHE 60 3.15 20 0.40 0.44 +++++++++++++*++++++ # peak 1282 # SUP 3.93 Upper HN THR 118 - HG12 ILE 119 3.66 20 0.31 0.43 ++++++++++++++++++*+ # peak 1286 # SUP 4.26 HB2 ASP- 44 - HN PHE 60 # SUP 0.56 Upper HG3 LYS+ 33 - HN ALA 34 3.35 7 0.14 0.51 ++* + ++ + # peak 1294 # SUP 4.69 Upper HN LEU 80 - QD2 LEU 80 4.08 10 0.10 0.27 ++ ++ ++ + +*+ # peak 1309 # SUP 6.56 Upper HN LEU 80 - HG LEU 80 3.51 6 0.10 0.44 *++ + + + # peak 1313 # SUP 5.56 Upper HA VAL 18 - QG2 VAL 18 3.04 7 0.06 0.16 ++ + + *++ # peak 72 # SUP 3.97 HA VAL 18 - QD1 ILE 19 # SUP 3.73 Upper HA ILE 19 - HG13 ILE 19 3.44 14 0.13 0.26 + ++*++ + +++ ++++ # peak 88 # SUP 4.75 Upper HA ILE 19 - QD1 ILE 19 2.92 18 0.15 0.29 ++++++++ +*++++++++ # peak 89 # SUP 4.36 QG2 VAL 18 - HA ILE 19 # SUP 4.62 Upper HB ILE 19 - QD1 ILE 19 2.79 11 0.09 0.16 ++ ++++ *+ ++ + # peak 94 # SUP 3.61 Upper HA VAL 24 - QG1 VAL 24 2.97 10 0.11 0.25 ++ +++ + * + ++ # peak 137 # SUP 3.40 Upper HA GLU- 25 - HG3 GLU- 25 3.23 19 0.17 0.31 +++*++++ +++++++++++ # peak 144 # SUP 3.41 Upper HB2 GLU- 25 - HG3 GLU- 25 2.59 16 0.13 0.19 + + +++ *+++++ +++++ # peak 161 # SUP 3.74 Upper HA GLU- 29 - HB3 GLU- 29 2.62 20 0.18 0.23 +++++++++++++*++++++ # peak 194 # SUP 4.11 HA GLU- 29 - HG3 GLU- 29 # SUP 3.74 Upper HB2 GLU- 29 - HG2 GLU- 29 2.48 15 0.12 0.20 + ++ + +++ +++++*++ # peak 205 # SUP 4.28 Upper HA LEU 31 - HG LEU 31 3.40 6 0.06 0.21 + + + * + + # peak 227 # SUP 5.73 Upper HA LEU 31 - QD1 LEU 31 3.39 19 0.22 0.44 ++++++*+++++++ +++++ # peak 228 # SUP 4.72 Upper HA LYS+ 33 - QD LYS+ 33 3.69 10 0.08 0.15 ++ ++ ++++* + # peak 273 # SUP 5.04 Upper HA LYS+ 33 - QE LYS+ 33 3.44 6 0.09 0.33 +*++ + + # peak 274 # SUP 5.45 HB2 ASN 28 - HA GLU- 29 # SUP 4.64 Upper HG3 LYS+ 33 - QD LYS+ 33 2.40 9 0.08 0.17 + + + *++++ + # peak 296 # SUP 4.26 Upper HA ARG+ 54 - HB2 ARG+ 54 2.70 6 0.04 0.21 +* ++ + + # peak 539 # SUP 4.35 Upper HA ARG+ 54 - HG2 ARG+ 54 3.07 11 0.26 0.56 + ++ + + *+ ++++ # peak 540 # SUP 4.62 Upper HA ARG+ 54 - HD2 ARG+ 54 4.53 9 0.10 0.25 + + + + ++ ++ * # peak 550 # SUP 4.74 Upper HA LEU 73 - QD1 LEU 73 3.96 6 0.04 0.18 + + + ++* # peak 830 # SUP 5.00 Upper HA LEU 73 - QD2 LEU 73 2.96 17 0.22 0.42 +++ ++++++ *++++ +++ # peak 831 # SUP 5.39 Upper HA LYS+ 74 - QE LYS+ 74 2.84 17 0.18 0.39 +++* ++++++++ +++ ++ # peak 857 # SUP 4.62 Upper HB2 LYS+ 74 - HG2 LYS+ 74 2.88 13 0.09 0.15 ++*++++++ + ++ + # peak 865 # SUP 5.44 Upper HB2 LYS+ 74 - QE LYS+ 74 3.21 7 0.07 0.25 + ++++ *+ # peak 883 # SUP 4.31 Upper HA LEU 80 - QD1 LEU 80 3.48 14 0.16 0.34 ++*++++ +++ + +++ # peak 946 # SUP 4.18 Upper HA LYS+ 99 - HG2 LYS+ 99 3.16 6 0.07 0.32 + ++ +*+ # peak 1162 # SUP 7.08 Upper HA LYS+ 99 - QD LYS+ 99 4.07 12 0.11 0.28 + +++*+ + ++ +++ # peak 1176 # SUP 5.82 Upper HA LYS+ 99 - QE LYS+ 99 3.60 14 0.14 0.34 + +++*++ ++++ + ++ # peak 1188 # SUP 5.88 Upper HB2 GLU- 100 - HG2 GLU- 100 2.73 20 0.27 0.33 ++++++++++++++*+++++ # peak 1201 # SUP 3.25 Upper HA ILE 103 - QD1 ILE 103 3.00 11 0.12 0.26 + +++ ++ * + + + + # peak 1253 # SUP 4.89 Upper HA LEU 104 - HG LEU 104 3.40 10 0.18 0.41 + ++ +++ +++ * # peak 1269 # SUP 5.64 Upper HA LEU 104 - QD1 LEU 104 3.51 8 0.10 0.61 + ++ + + + +* # peak 1270 # SUP 4.97 Upper HA LEU 104 - QD2 LEU 104 2.86 7 0.09 0.36 ++++ * + + # peak 1271 # SUP 5.27 Upper HB2 LEU 104 - QD1 LEU 104 2.66 7 0.17 0.54 + + *+ ++ + # peak 1291 # SUP 5.31 Upper HA LYS+ 106 - HG2 LYS+ 106 3.95 11 0.10 0.20 + ++ + + +*++++ # peak 1309 # SUP 5.12 Upper HB2 LYS+ 111 - HD2 LYS+ 111 3.11 7 0.08 0.44 +*+ + ++ + # peak 1399 # SUP 6.70 Upper HG2 LYS+ 111 - HD2 LYS+ 111 2.67 13 0.15 0.25 ++++ ++ +* +++ ++ # peak 1400 # SUP 5.98 Upper HG3 LYS+ 111 - HD2 LYS+ 111 2.71 17 0.13 0.19 +*+++ ++++++ ++++ ++ # peak 1401 # SUP 5.44 Upper HG2 LYS+ 111 - HD3 LYS+ 111 2.61 6 0.06 0.22 + * + ++ + # peak 1407 # SUP 5.98 Upper HB2 GLN 116 - HG2 GLN 116 2.59 17 0.30 0.40 +++++++ ++++ +*++++ # peak 1489 # SUP 3.76 Upper HA ILE 119 - HG13 ILE 119 3.32 12 0.26 0.48 * + ++ ++ +++++ + # peak 1501 # SUP 6.24 Upper HB ILE 119 - QD1 ILE 119 2.97 11 0.13 0.24 + + ++ ++ *+ ++ + # peak 1508 # SUP 5.44 Upper QG2 ILE 119 - HG12 ILE 119 3.02 14 0.15 0.21 ++ + ++ ++ +++*+ + + # peak 1517 # SUP 6.36 Upper HA LEU 123 - HG LEU 123 3.54 6 0.05 0.16 + ++ *+ + # peak 1579 # SUP 5.42 HG3 PRO 68 - HA LEU 123 # SUP 1.13 Upper HB3 LEU 123 - QD1 LEU 123 2.75 20 0.34 0.47 ++++++++*+++++++++++ # peak 1602 # SUP 5.80 Upper QD PHE 45 - QG1 VAL 75 3.38 7 0.09 0.29 + + + +*++ # peak 2236 # SUP 0.99 Upper HN VAL 75 - QG2 VAL 75 3.58 12 0.10 0.31 + ++ ++* ++ ++++ # peak 2243 # SUP 4.07 Upper HB VAL 42 - HA PHE 72 3.79 10 0.09 0.29 + *+ + + +++++ # peak 2269 # SUP 1.63 Upper HB VAL 42 - QD PHE 60 3.99 9 0.10 0.23 + +++ + + + *+ # peak 2271 # SUP 2.00 Upper QG2 VAL 18 - HB2 LYS+ 74 2.90 16 0.17 0.44 ++++ +*+ ++++++++ + # peak 2314 # SUP 0.22 QG2 VAL 18 - HG2 LYS+ 65 # SUP 0.24 HB3 LEU 40 - QG1 VAL 41 # SUP 3.65 Upper HN VAL 18 - QG1 VAL 18 3.62 6 0.05 0.14 + * + +++ # peak 2318 # SUP 5.28 Upper HN VAL 18 - QG2 VAL 18 3.03 10 0.12 0.48 ++ + + ++*++ + # peak 2322 # SUP 5.25 Upper HB ILE 19 - HA LEU 73 3.86 6 0.05 0.18 +* + ++ + # peak 2332 # SUP 2.00 Upper QB ALA 20 - QE LYS+ 74 3.64 13 0.17 0.29 *++++++++ + ++ + # peak 2348 # SUP 0.02 Upper HA VAL 83 - HB2 ASP- 86 3.43 7 0.07 0.17 + *++ + + + # peak 2382 # SUP 0.75 Upper HB VAL 24 - HN GLU- 25 3.46 10 0.17 0.44 ++ +++ + * + ++ # peak 2397 # SUP 5.85 HB VAL 24 - HN ASN 28 # SUP 2.16 Upper QG2 THR 26 - HG2 GLN 30 3.45 6 0.10 0.43 + ++ *+ + # peak 2417 # SUP 0.75 Upper HB3 TRP 27 - HN ASN 28 3.77 17 0.18 0.35 ++++ ++++ ++++++*++ # peak 2431 # SUP 5.40 Upper HA GLU- 29 - HN GLN 30 3.18 20 0.38 0.45 ++++++*+++++++++++++ # peak 2441 # SUP 5.29 Upper HG3 GLN 30 - HE21 GLN 30 3.77 6 0.11 0.38 + * + + ++ # peak 2452 # SUP 2.88 Upper HN GLN 30 - HG3 GLN 30 3.63 6 0.06 0.24 + ++ ++ * # peak 2453 # SUP 6.55 Upper HB3 LEU 31 - HN GLN 32 3.68 19 0.23 0.40 ++*++++++++++++++ ++ # peak 2464 # SUP 5.95 Upper QG2 VAL 83 - HD1 TRP 87 3.31 9 0.11 0.31 ++ +++++ + * # peak 2472 # SUP 0.81 QG2 VAL 83 - HE3 TRP 87 # SUP 0.55 HN TRP 27 - QG2 VAL 83 # SUP 0.45 Upper HE22 GLN 30 - QD2 LEU 31 3.82 7 0.08 0.30 + * + +++ + # peak 2477 # SUP 2.92 Upper HZ3 TRP 27 - QG2 VAL 43 3.01 11 0.15 0.39 + *+ ++++ ++ ++ # peak 2479 # SUP 2.29 HZ3 TRP 27 - QD2 LEU 31 # SUP 1.49 Upper QG2 ILE 56 - QD1 ILE 56 2.77 9 0.13 0.47 + + +++ *+ ++ # peak 2492 # SUP 3.88 Upper HN ASN 35 - HB2 ASN 35 3.25 7 0.05 0.16 *++ + + + + # peak 2506 # SUP 5.66 Upper HB2 ASN 35 - QB GLU- 36 3.77 9 0.09 0.24 * + + + ++++ + # peak 2511 # SUP 5.27 HB2 ASN 28 - HB3 GLU- 29 # SUP 4.02 Upper QB ALA 91 - HN MET 92 3.25 8 0.17 0.43 + +*+ + + ++ # peak 2542 # SUP 3.15 Upper HA LEU 40 - QD1 LEU 40 3.77 6 0.06 0.20 + * + + + + # peak 2544 # SUP 4.64 Upper HG LEU 40 - HA LYS+ 99 4.11 18 0.26 0.48 +++ ++ +++++++++++*+ # peak 2554 # SUP 0.02 HA ILE 56 - HG LEU 115 # SUP 0.02 HG LEU 40 - HA LEU 123 # SUP 0.02 Upper QD2 LEU 40 - QG2 VAL 70 3.23 18 0.30 0.44 +++ ++++ +*+++++++++ # peak 2558 # SUP 3.72 Upper HB2 LEU 40 - QD1 LEU 40 2.95 9 0.09 0.22 +*+ ++ + + ++ # peak 2568 # SUP 3.44 Upper QG1 VAL 41 - HN LEU 98 3.77 10 0.13 0.53 + * +++++++ + # peak 2577 # SUP 2.15 Upper QG2 VAL 42 - HN VAL 43 3.88 8 0.07 0.20 ++ * ++++ + # peak 2585 # SUP 4.63 Upper HB2 TRP 49 - HD1 TRP 49 3.50 20 0.41 0.43 +++++++++*++++++++++ # peak 2622 # SUP 3.91 Upper QB ALA 47 - QB CYS 50 3.59 20 0.27 0.56 +++*++++++++++++++++ # peak 2627 # SUP 3.67 Upper HB3 PRO 52 - QB PHE 55 3.81 16 0.22 0.39 +++++ ++*+++ ++ +++ # peak 2632 # SUP 0.75 Upper HA ARG+ 54 - HG3 ARG+ 54 3.66 6 0.09 0.27 ++ * + + + # peak 2663 # SUP 4.57 Upper HN ARG+ 54 - HG2 ARG+ 54 3.52 6 0.05 0.23 +++ * + + # peak 2673 # SUP 6.84 Upper QB ALA 57 - HD3 PRO 58 3.20 15 0.15 0.42 ++ ++++ ++++ ++++* # peak 2713 # SUP 3.30 Upper HN ASP- 62 - HB2 ASP- 62 3.14 7 0.08 0.29 + + +* ++ + # peak 2761 # SUP 3.84 Upper HN ASP- 62 - HB2 LEU 63 4.23 20 0.35 0.56 +++++++++++*++++++++ # peak 2771 # SUP 4.55 Upper QG2 VAL 18 - QB ALA 64 2.95 14 0.17 0.34 ++* +++ +++ +++++ # peak 2786 # SUP 2.34 Upper HB2 LEU 67 - QD1 LEU 67 2.91 18 0.22 0.31 ++++++ ++++ ++++*+++ # peak 2812 # SUP 2.99 Upper HA LEU 67 - QD2 LEU 67 2.96 12 0.23 1.07 + + +++ ++ *++ ++ # peak 2813 # SUP 2.91 Upper QD1 LEU 67 - HG2 PRO 68 3.19 20 0.29 0.41 ++++*+++++++++++++++ # peak 2815 # SUP 1.57 Upper HB2 LEU 67 - HZ PHE 72 3.99 6 0.06 0.22 * + ++ ++ # peak 2831 # SUP 2.11 Upper HG LEU 40 - QG2 VAL 70 3.26 17 0.20 0.48 ++++++++*+ +++ ++++ # peak 2860 # SUP 3.34 Upper QG1 VAL 70 - QD PHE 72 3.82 17 0.19 0.37 +++++++++++++++ * + # peak 2864 # SUP 2.09 QG1 VAL 70 - HZ PHE 72 # SUP 1.29 Upper HB2 PHE 72 - QD2 LEU 73 3.69 20 0.38 0.45 ++++++++*+++++++++++ # peak 2878 # SUP 4.95 Upper HA1 GLY 16 - HB3 PHE 72 3.86 16 0.18 0.29 ++++ +++++++ *++++ # peak 2883 # SUP 0.66 Upper HN LEU 73 - HG LEU 73 3.46 16 0.22 0.39 + +++++*++ +++ ++++ # peak 2893 # SUP 3.81 Upper HB2 GLU- 79 - HN LEU 80 3.42 19 0.29 0.42 ++*++++++ ++++++++++ # peak 2910 # SUP 4.82 Upper QG GLU- 79 - HN LEU 80 3.65 20 0.20 0.29 +++++++++*++++++++++ # peak 2913 # SUP 4.79 Upper HE3 TRP 27 - QD2 LEU 80 3.57 8 0.08 0.28 +++ + + * + + # peak 2917 # SUP 4.40 Upper HN GLU- 79 - QG LYS+ 81 3.85 6 0.07 0.18 + + * + + + # peak 2921 # SUP 0.75 Upper QB ALA 84 - HG13 ILE 89 3.80 6 0.09 0.33 * + + + + + # peak 2937 # SUP 3.87 Upper HB2 ASP- 86 - HE3 TRP 87 3.44 20 0.30 0.49 ++++*+++++++++++++++ # peak 2946 # SUP 3.30 Upper HA ILE 89 - QD1 ILE 89 3.18 10 0.24 0.63 + ++++* ++ ++ # peak 2957 # SUP 5.98 Upper HD1 TRP 87 - QG2 ILE 89 3.60 18 0.28 0.48 ++++ ++++++ *+++++++ # peak 2965 # SUP 0.75 Upper QD1 ILE 89 - HB3 MET 96 3.58 12 0.12 0.24 +++ +*++ + ++++ # peak 2984 # SUP 0.75 Upper HN TRP 87 - QD1 ILE 89 3.93 20 0.30 0.50 ++++++++++++*+++++++ # peak 2988 # SUP 2.47 Upper HB2 PHE 45 - HB THR 94 3.52 11 0.09 0.22 + + ++++ + +++* # peak 3024 # SUP 2.96 Upper HN PHE 95 - HB2 PHE 95 3.56 10 0.09 0.20 + *++ ++ + + + + # peak 3038 # SUP 3.87 Upper HB2 PHE 95 - HB VAL 107 3.13 15 0.21 0.99 ++++++ ++ + + +*+++ # peak 3043 # SUP 2.96 Upper QD1 ILE 89 - QG2 THR 94 3.12 12 0.14 0.33 + + ++++ ++ +++* # peak 3044 # SUP 0.75 Upper HG2 MET 96 - HN PHE 97 4.07 11 0.14 0.41 +++ +* + + +++ + # peak 3056 # SUP 4.94 Upper QG2 THR 94 - HG2 MET 96 3.84 17 0.23 0.48 +++*+ ++++++++++ + + # peak 3058 # SUP 1.32 Upper HB3 PHE 97 - HN ASP- 105 3.82 7 0.08 0.21 ++ + + ++ * # peak 3072 # SUP 4.43 Upper HA LEU 98 - HN ASP- 105 3.95 15 0.19 0.41 ++++++ ++++ + + ++* # peak 3077 # SUP 3.56 Upper HN VAL 41 - QB LEU 98 4.01 14 0.17 0.44 +++++++++ + + + +* # peak 3083 # SUP 2.26 Upper HA GLU- 100 - HN GLY 101 3.32 10 0.15 0.32 + +++ + +++ +* # peak 3098 # SUP 3.59 Upper HN ILE 103 - HG13 ILE 103 3.99 18 0.20 0.35 ++++++++++++*++ + ++ # peak 3130 # SUP 6.15 Upper HN ILE 103 - QG2 ILE 103 3.60 10 0.13 0.36 + + + ++ + * + ++ # peak 3131 # SUP 6.28 Upper HB2 PHE 97 - HB2 LEU 104 3.88 16 0.19 0.34 ++++ ++ ++++++++ *+ # peak 3133 # SUP 3.18 Upper HN LEU 104 - HG LEU 104 3.46 15 0.16 0.32 + +++++++ *++ +++ + # peak 3137 # SUP 7.38 Upper HN LEU 104 - QD1 LEU 104 3.94 9 0.12 0.28 ++++ *+ + + + # peak 3140 # SUP 6.83 Upper HB2 LYS+ 99 - QD2 LEU 104 2.84 8 0.10 0.40 + ++ + * + + + # peak 3142 # SUP 2.31 Upper HB3 ASP- 105 - QG2 THR 118 3.53 7 0.09 0.27 ++ ++ * + + # peak 3146 # SUP 0.99 Upper QB LYS+ 106 - QG2 VAL 107 3.62 17 0.20 0.48 + ++ *+++++++++++++ # peak 3164 # SUP 4.27 HG13 ILE 103 - QB LYS+ 106 # SUP 0.02 Upper QG2 VAL 107 - QB GLU- 114 2.97 9 0.09 0.27 + + + + ++ +*+ # peak 3180 # SUP 1.50 Upper HB3 ASP- 62 - HD2 LYS+ 112 3.67 9 0.09 0.25 ++ ++ + + + + * # peak 3221 # SUP 0.75 Upper HB3 ASP- 62 - HD3 LYS+ 112 3.96 15 0.21 0.45 ++ ++ +++*+++++++ # peak 3223 # SUP 0.75 Upper QD1 ILE 56 - QE LYS+ 112 3.73 6 0.08 0.23 + + + *+ + # peak 3225 # SUP 0.91 Upper QB GLU- 114 - HN LEU 115 3.35 8 0.09 0.30 + ++ * + + + + # peak 3236 # SUP 5.17 Upper HN GLU- 114 - QG GLU- 114 3.49 11 0.14 0.36 + * + + + ++ + +++ # peak 3237 # SUP 4.11 QG GLU- 114 - HN GLN 116 # SUP 3.32 Upper QE PHE 95 - HB2 LEU 115 3.68 17 0.18 0.28 + ++++++++++ +++++ * # peak 3249 # SUP 1.50 Upper HE21 GLN 116 - HA SER 117 3.74 11 0.28 0.82 + + ++++ +++ * + # peak 3274 # SUP 1.96 Upper QE PHE 59 - HB THR 118 3.99 18 0.17 0.24 +++++++ ++++++++++ * # peak 3282 # SUP 1.12 HB THR 118 - HN HIS 122 # SUP 0.23 Upper QG1 VAL 107 - HA THR 118 3.49 13 0.14 0.26 ++ + ++*++ + + +++ # peak 3286 # SUP 1.32 Upper HA THR 118 - HD2 LYS+ 121 3.40 7 0.09 0.22 + + * ++ ++ # peak 3287 # SUP 1.97 Upper QD PHE 59 - QG2 THR 118 3.48 20 0.40 0.55 ++++++++++++*+++++++ # peak 3302 # SUP 2.57 Upper HA ILE 119 - HN LEU 123 4.03 14 0.17 0.31 * ++ +++++ ++ ++++ # peak 3307 # SUP 1.69 Upper QG2 ILE 119 - HA ALA 120 3.58 16 0.15 0.28 +++*+ +++++++ ++++ # peak 3311 # SUP 3.85 Upper QD PHE 59 - HG13 ILE 119 3.71 14 0.19 0.37 +++++* ++ + +++++ # peak 3317 # SUP 2.58 Upper HA THR 118 - HB3 LYS+ 121 3.68 20 0.31 0.42 ++++++++++++++*+++++ # peak 3333 # SUP 2.06 HA ILE 119 - HB3 LYS+ 121 # SUP 2.86 Upper QG2 ILE 119 - HB3 HIS 122 3.62 17 0.25 0.47 +++ +++++++ ++ +++*+ # peak 3346 # SUP 0.75 Upper HA ALA 120 - HB3 LEU 123 3.91 9 0.09 0.23 ++ * + ++ +++ # peak 3349 # SUP 3.17 Upper HB3 LEU 80 - QD2 LEU 80 2.98 19 0.19 0.22 ++++++++++*++++ ++++ # peak 3364 # SUP 3.23 Upper HB2 LYS+ 99 - HG3 LYS+ 99 2.85 14 0.14 0.21 +++++++*+ +++ ++ # peak 3380 # SUP 6.30 Upper HB2 GLN 116 - HG3 GLN 116 2.54 17 0.24 0.33 +++++++ +++* ++++++ # peak 3382 # SUP 4.21 Upper HE3 TRP 27 - QG1 VAL 43 4.60 20 0.47 0.58 +++*++++++++++++++++ # peak 53 # SUP 0.02 HE3 TRP 27 - QG1 VAL 41 # SUP 0.02 QG2 VAL 18 - HE3 TRP 27 # SUP 0.02 Upper HZ3 TRP 27 - QD2 LEU 31 4.09 14 0.13 0.33 +++++ +++ + * ++++ # peak 75 # SUP 1.49 HZ3 TRP 27 - QG2 VAL 83 # SUP 0.63 Upper QD PHE 45 - HB2 MET 96 4.83 11 0.11 0.27 +++++ +++ +* + # peak 96 # SUP 2.00 QD PHE 45 - HB3 ASP- 76 # SUP 0.67 Upper HZ2 TRP 49 - HB3 PRO 52 4.29 15 0.13 0.28 ++++ *+ ++++++ +++ # peak 118 # SUP 0.75 Upper QB ALA 47 - HZ2 TRP 49 4.22 12 0.13 0.32 ++*++ + ++ ++ ++ # peak 119 # SUP 2.02 Upper HD2 ARG+ 54 - QD PHE 55 3.73 8 0.12 0.54 +++ +++ +* # peak 122 # SUP 2.48 HB3 CYS 53 - QD PHE 55 # SUP 0.80 Upper QD PHE 97 - HA ILE 119 4.06 6 0.07 0.37 ++ +++* # peak 141 # SUP 0.75 QD PHE 97 - HA THR 118 # SUP 0.45 Upper QD PHE 97 - QG1 VAL 107 3.82 9 0.09 0.18 + + + + ++ * + + # peak 144 # SUP 0.99 Upper QD PHE 59 - HN LEU 115 4.61 14 0.15 0.28 ++*+ ++++++++ + + # peak 148 # SUP 2.40 Upper HB2 PRO 58 - QD PHE 59 4.25 9 0.14 0.53 + + +++ + + +* # peak 153 # SUP 2.58 QD PHE 59 - HB2 GLN 116 # SUP 1.04 Upper HA TRP 87 - HD1 TRP 87 4.51 20 0.28 0.34 ++++++++++++++++++*+ # peak 222 # SUP 3.35 Upper HB2 ASP- 86 - HD1 TRP 87 3.85 20 0.32 0.41 ++*+++++++++++++++++ # peak 225 # SUP 2.88 Upper HB3 HIS 122 - HD2 HIS 122 3.75 16 0.12 0.19 +++ +++++++ ++ +++* # peak 251 # SUP 3.14 Upper HD2 HIS 122 - QD1 LEU 123 4.53 18 0.25 0.42 +++++++*+++++ ++++ + # peak 257 # SUP 3.89 HD2 HIS 122 - QD2 LEU 123 # SUP 3.61 Angle PSI VAL 18 119.00 141.00 16 6.65 11.08 ++++++ + ++ +*+++++ Angle PHI ILE 19 240.00 280.00 14 7.21 11.12 ++ +++ +++*+++++ Angle PSI ALA 20 109.00 143.00 9 5.01 9.09 +++ + * + +++ Angle PSI CYS 21 107.00 163.00 17 8.56 14.75 +++ +++++ ++++* ++++ Angle PSI GLU- 25 309.00 329.00 9 4.24 7.10 +++ + + *++ + Angle PHI THR 26 279.00 299.00 12 5.23 8.73 +*+ + + ++ ++++ + Angle PHI TRP 27 286.00 306.00 12 6.07 12.60 + + +++++*+ +++ Angle PHI LEU 31 285.00 305.00 7 4.44 7.91 + ++ + ++* Angle PSI SER 48 322.00 342.00 8 4.28 8.05 + + + * +++ + Angle PSI PRO 52 313.00 329.00 6 4.52 11.26 + + + ++ * Angle PHI CYS 53 288.00 308.00 6 4.34 9.50 + + + + + * Angle PSI PRO 58 317.00 327.00 17 7.47 12.46 + +++++* ++ ++++++++ Angle PHI PHE 59 280.00 300.00 19 8.39 10.88 ++++++++ +++++*+++++ Angle PHI PHE 60 287.00 307.00 6 4.15 8.88 + + +* ++ Angle PSI VAL 70 114.00 134.00 10 4.46 7.86 + + ++* ++ +++ Angle PHI LEU 71 230.00 270.00 8 5.22 9.27 + + + +++*+ Angle PHI LYS+ 81 292.00 312.00 12 5.65 8.43 ++ + *++ ++++++ Angle PSI ASP- 86 324.00 344.00 11 4.79 8.83 + + +++ ++ +++* Angle PHI TRP 87 253.00 289.00 7 3.31 6.04 + *++ + ++ Angle PHI ALA 91 230.00 276.00 8 5.00 13.40 + ++* + + ++ Angle PSI ALA 91 120.00 154.00 20 33.03 36.71 ++++++++++*+++++++++ Angle PHI MET 92 226.00 270.00 20 33.30 38.44 ++++++++++*+++++++++ Angle PSI MET 92 103.00 165.00 12 10.34 18.83 + + ++++ +* ++++ Angle PSI PRO 93 128.00 154.00 9 8.99 21.12 + +++ + + +* + Angle PHI THR 94 210.00 250.00 8 4.11 13.70 + +++ + + +* Angle PSI PHE 95 122.00 144.00 15 6.50 8.89 ++++ +++*++++ + + + Angle PSI LYS+ 99 118.00 144.00 7 4.01 8.64 ++++ + + * Angle PHI GLU- 114 283.00 303.00 9 4.17 8.06 +++ + *++ + + Angle PSI SER 117 308.00 328.00 7 4.51 7.58 +* + + ++ + 207 violated distance constraints. 29 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.65 +/- 0.09 A (0.53..0.90 A) Average heavy atom RMSD to mean : 1.05 +/- 0.10 A (0.90..1.31 A)