Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 14.75 151 40.6 0.88 7 16.3 0.29 8 188.2 8.13 2 14.90 149 41.1 0.86 4 14.3 0.23 8 170.0 10.12 3 14.95 148 39.5 0.97 7 14.8 0.26 7 161.7 16.49 4 15.15 136 38.4 0.90 6 16.3 0.34 8 169.7 9.82 5 15.71 147 40.6 0.87 10 16.4 0.29 8 172.2 9.29 6 15.82 157 42.1 0.89 7 16.0 0.28 8 178.8 11.29 7 16.01 137 39.3 1.02 7 14.7 0.35 12 178.5 7.60 8 16.07 152 42.4 0.88 6 16.3 0.26 7 168.6 16.68 9 16.12 158 42.6 0.82 6 17.1 0.28 6 186.9 10.02 10 16.23 151 41.4 0.93 9 17.3 0.29 7 164.8 14.09 11 16.38 147 41.0 0.81 9 16.2 0.32 10 188.6 10.84 12 16.68 149 42.6 0.76 11 16.1 0.31 8 191.3 9.64 13 16.73 145 41.3 0.97 9 16.0 0.34 9 183.6 9.49 14 16.80 148 41.6 1.07 7 15.9 0.32 4 161.0 10.77 15 16.82 161 44.4 0.92 5 14.2 0.26 8 179.0 7.94 16 16.93 147 40.9 0.83 15 18.2 0.37 10 183.7 14.16 17 17.07 152 40.8 1.43 9 16.0 0.32 6 176.5 10.18 18 17.49 157 44.1 0.92 8 17.3 0.30 6 171.2 15.74 19 17.50 161 46.5 0.90 5 17.2 0.23 8 161.0 8.33 20 17.56 157 44.3 0.78 10 18.2 0.37 9 183.0 16.53 Ave 16.28 151 41.8 0.92 8 16.2 0.30 8 175.9 11.36 +/- 0.85 7 1.9 0.14 2 1.1 0.04 2 9.5 3.00 Min 14.75 136 38.4 0.76 4 14.2 0.23 4 161.0 7.60 Max 17.56 161 46.5 1.43 15 18.2 0.37 12 191.3 16.68 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 GLU- 25 - HD21 ASN 28 4.24 20 0.34 0.49 ++++++*+++++++++++++ # peak 318 # SUP 1.39 Upper HN VAL 70 - QE PHE 72 4.34 11 0.16 0.64 ++ + +++ + ++* + # peak 428 # SUP 1.94 Upper HA TRP 87 - HN ILE 89 4.20 13 0.17 0.42 +++ ++ * +++++++ # peak 494 # SUP 0.84 HA ASP- 86 - HN ILE 89 # SUP 0.23 Upper HN ILE 103 - HN LEU 104 4.34 19 0.15 0.23 +++ ++++++++++++++*+ # peak 535 # SUP 6.70 Upper HN LYS+ 121 - QD1 LEU 123 4.07 20 0.34 0.46 ++++++++++*+++++++++ # peak 612 # SUP 2.21 Upper HB2 LEU 115 - HN GLN 116 3.30 10 0.14 0.31 +++ *+ + + + + + # peak 622 # SUP 7.53 QB GLU- 114 - HN GLN 116 # SUP 4.24 Upper HN LEU 115 - HB2 GLN 116 4.18 20 0.29 0.39 ++++++++++++++*+++++ # peak 628 # SUP 5.24 Upper HN ILE 103 - HG13 ILE 103 3.86 18 0.26 0.48 +++*+++ +++++++++ ++ # peak 635 # SUP 6.24 Upper QD1 ILE 56 - HN LYS+ 111 3.74 16 0.16 0.30 +++ ++++++ ++++ ++* # peak 674 # SUP 1.32 Upper HB VAL 41 - HN LEU 98 3.95 13 0.29 0.66 * +++++++++ + + + # peak 708 # SUP 5.60 HN LEU 98 - HG12 ILE 103 # SUP 2.12 Upper HA ILE 89 - HN ALA 91 3.95 11 0.09 0.19 ++ ++*+ + +++ + # peak 742 # SUP 2.49 Upper HB3 GLN 90 - HN ALA 91 3.77 6 0.12 0.59 + + + + * + # peak 744 # SUP 4.95 Upper QG1 VAL 83 - HN ALA 84 3.89 14 0.12 0.18 +* ++++ + +++++ + + # peak 786 # SUP 5.88 Upper HB3 LYS+ 74 - HN VAL 75 4.29 12 0.11 0.24 +++++ +* + + + ++ # peak 830 # SUP 4.37 HG LEU 73 - HN VAL 75 # SUP 1.12 Upper QD2 LEU 73 - HN LYS+ 74 3.72 9 0.16 0.49 +*+ + ++++ + # peak 837 # SUP 6.04 Upper HB2 LEU 73 - HN LYS+ 74 4.21 11 0.08 0.20 + ++ ++ ++ * + + + # peak 838 # SUP 5.93 Upper HG LEU 71 - HN PHE 72 4.11 10 0.09 0.24 +*++ + ++ +++ # peak 849 # SUP 3.51 HG13 ILE 19 - HN PHE 72 # SUP 0.23 Upper HG LEU 63 - HN ALA 64 4.54 13 0.17 0.50 +++ + *+ + ++++++ # peak 896 # SUP 6.87 Upper HB ILE 56 - HN ALA 57 4.15 20 0.18 0.22 ++++++++++++++++++*+ # peak 929 # SUP 4.79 HN ALA 57 - HB3 PRO 58 # SUP 4.23 Upper HN ILE 56 - QG1 ILE 56 3.89 13 0.13 0.22 ++ + ++++ *+++++ # peak 937 # SUP 5.36 Upper HN ARG+ 54 - HB2 ARG+ 54 3.22 19 0.15 0.22 ++*+++++++++++++++ + # peak 944 # SUP 6.44 Upper HN LEU 31 - HG LEU 31 3.15 8 0.11 0.30 + + * ++ + + + # peak 992 # SUP 7.14 HN LEU 31 - QD2 LEU 73 # SUP 2.89 Upper HN ASP- 44 - HB2 LYS+ 74 4.59 7 0.07 0.18 + ++ + + * + # peak 1006 # SUP 1.22 HN ASP- 44 - HD3 LYS+ 74 # SUP 1.41 Upper QG1 VAL 43 - HN ASP- 44 4.18 6 0.07 0.29 * + ++ + + # peak 1008 # SUP 4.17 Upper HN VAL 43 - HA MET 96 4.49 14 0.16 0.29 ++++ ++ ++ +* +++ + # peak 1011 # SUP 1.50 Upper QG2 VAL 41 - HN VAL 43 4.25 16 0.14 0.26 +++*++ + +++++++++ # peak 1016 # SUP 2.77 Upper QD1 LEU 40 - HN VAL 42 4.45 19 0.21 0.38 +++++++ ++++++++++*+ # peak 1021 # SUP 1.45 Upper HG LEU 40 - HN VAL 41 3.60 13 0.26 0.56 ++ ++++ + + *++++ # peak 1027 # SUP 4.21 Upper QG2 VAL 24 - HD22 ASN 28 3.78 13 0.14 0.24 + +++ +++ + ++*++ # peak 1069 # SUP 1.70 Upper HN GLN 30 - HG LEU 31 4.16 11 0.12 0.32 ++ +++ *+ ++ + + # peak 1080 # SUP 5.36 HN GLN 30 - QD2 LEU 73 # SUP 1.93 Upper HB3 GLU- 29 - HN GLN 30 3.38 19 0.15 0.24 ++++ ++++++++*++++++ # peak 1083 # SUP 4.81 HG3 GLU- 29 - HN GLN 30 # SUP 5.89 Upper HN LYS+ 33 - HG2 LYS+ 33 3.63 8 0.09 0.26 * + + ++ ++ + # peak 1099 # SUP 4.34 Upper HN TRP 27 - QD1 LEU 73 3.98 20 0.35 0.45 +++++++++*++++++++++ # peak 1136 # SUP 0.02 HN TRP 27 - QD2 LEU 80 # SUP 0.02 Upper HN TRP 27 - QG2 VAL 75 4.41 19 0.22 0.32 +++++++++++*+++++ ++ # peak 1137 # SUP 0.73 Upper HE1 TRP 27 - QD1 LEU 73 4.37 19 0.23 0.36 ++ +++++++++++++++*+ # peak 1139 # SUP 2.27 Upper HN CYS 21 - QD2 LEU 73 4.36 20 0.40 0.51 +++*++++++++++++++++ # peak 1169 # SUP 1.50 QD1 ILE 19 - HN CYS 21 # SUP 0.87 Upper HN ILE 119 - QB ALA 120 3.87 6 0.06 0.19 + +*++ + # peak 1183 # SUP 3.75 HB3 LEU 115 - HN ILE 119 # SUP 1.79 HG LEU 115 - HN ILE 119 # SUP 1.35 Upper HN GLN 17 - HN VAL 18 4.18 20 0.24 0.28 ++++++++++++++*+++++ # peak 1195 # SUP 5.62 Upper HN ILE 19 - HN LYS+ 74 4.49 7 0.06 0.20 + + ++ ++ * # peak 1197 # SUP 2.31 Upper HN ASP- 44 - QD PHE 60 4.43 20 0.30 0.44 +++++++++++++++++*++ # peak 1209 # SUP 0.75 HN ASP- 44 - QE PHE 59 # SUP 0.23 Upper HG3 LYS+ 33 - HN ALA 34 3.22 10 0.13 0.35 +++* + + + + ++ # peak 1294 # SUP 5.85 HN LEU 80 - QB ALA 84 # SUP 0.99 Upper HA ASP- 78 - HN LEU 80 3.95 17 0.17 0.37 +++ +++++ +++*+++++ # peak 1304 # SUP 2.95 Upper QE LYS+ 33 - HN ALA 34 4.15 7 0.09 0.24 + ++ + + +* # peak 1305 # SUP 5.24 HB2 ASP- 78 - HN LEU 80 # SUP 2.62 HB2 ASP- 76 - HN LEU 80 # SUP 2.50 Upper HA VAL 18 - QG2 VAL 18 2.97 7 0.07 0.23 + + + * +++ # peak 72 # SUP 4.14 Upper HB ILE 19 - QD1 ILE 19 2.72 19 0.26 0.33 ++++++++++++ +*+++++ # peak 94 # SUP 3.88 QG2 VAL 18 - HB ILE 19 # SUP 4.92 Upper HA VAL 24 - QG1 VAL 24 2.90 6 0.09 0.31 + + +++ * # peak 137 # SUP 3.42 Upper HA GLU- 25 - HG3 GLU- 25 3.15 20 0.19 0.39 +++++++++++*++++++++ # peak 144 # SUP 3.72 Upper HB2 GLU- 25 - HG3 GLU- 25 2.53 18 0.22 0.26 +++++++++ + +*++++++ # peak 161 # SUP 3.90 Upper HA GLU- 29 - HB2 GLU- 29 2.68 19 0.35 0.37 ++++ *++++++++++++++ # peak 193 # SUP 4.86 Upper HA LEU 31 - HB2 LEU 31 2.88 10 0.10 0.13 + + + +++++ + * # peak 225 # SUP 6.00 Upper HA LYS+ 33 - QD LYS+ 33 3.61 8 0.10 0.30 + + + ++ *+ + # peak 273 # SUP 5.09 Upper HA LYS+ 38 - HG2 LYS+ 38 2.98 7 0.05 0.14 ++ *+ + + + # peak 350 # SUP 6.63 Upper HA LYS+ 38 - HG3 LYS+ 38 3.28 12 0.11 0.40 + + ++++ + + ++*+ # peak 351 # SUP 6.47 Upper HA LYS+ 38 - QD LYS+ 38 3.64 8 0.09 0.26 ++ *+ + ++ + # peak 352 # SUP 5.75 Upper HA VAL 41 - HB VAL 41 2.87 7 0.05 0.16 + + *+ + + + # peak 402 # SUP 4.00 Upper HA ARG+ 54 - HB2 ARG+ 54 2.63 19 0.18 0.22 ++++*+++++++++++++ + # peak 539 # SUP 5.04 Upper HB3 LEU 71 - QD1 LEU 71 3.07 6 0.06 0.13 + + *+ + + # peak 810 # SUP 3.65 Upper HA LYS+ 74 - QE LYS+ 74 2.77 7 0.12 0.42 +++++ * + # peak 857 # SUP 4.93 Upper HB2 LYS+ 74 - HG2 LYS+ 74 2.81 16 0.18 0.25 *++++ +++++++++ ++ # peak 865 # SUP 5.85 Upper HG2 LYS+ 74 - QE LYS+ 74 3.45 6 0.04 0.12 + + ++ + * # peak 884 # SUP 4.54 Upper HA THR 94 - HB THR 94 2.93 16 0.11 0.14 + ++++* ++++++ ++++ # peak 1091 # SUP 2.43 Upper HA LYS+ 99 - HG3 LYS+ 99 3.21 7 0.09 0.26 ++++ * + + # peak 1160 # SUP 6.44 Upper HA GLU- 100 - HG2 GLU- 100 3.01 6 0.09 0.49 *++ + + + # peak 1197 # SUP 4.73 Upper HB2 GLU- 100 - HG2 GLU- 100 2.80 20 0.20 0.26 +++++++++++++++++++* # peak 1207 # SUP 3.25 Upper HA LEU 104 - HG LEU 104 3.32 15 0.14 0.34 + +*++++++ +++++ + # peak 1269 # SUP 5.81 Upper HA LEU 104 - QD1 LEU 104 3.42 18 0.17 0.33 ++ *+ ++++++++++++++ # peak 1270 # SUP 5.31 Upper HA LYS+ 106 - HG2 LYS+ 106 3.86 10 0.11 0.27 ++ + ++ * ++++ # peak 1309 # SUP 5.06 Upper HA LYS+ 111 - HD3 LYS+ 111 4.01 14 0.11 0.27 + +++++++ ++ * ++ + # peak 1375 # SUP 6.21 Upper HA LYS+ 111 - HG2 LYS+ 111 3.43 10 0.11 0.37 + ++ +++* +++ # peak 1384 # SUP 7.31 Upper HG3 LYS+ 111 - HD2 LYS+ 111 2.65 18 0.18 0.21 ++++++ +++++++++++ * # peak 1401 # SUP 5.40 Upper HB2 LYS+ 111 - QE LYS+ 111 3.52 18 0.14 0.19 ++++++ ++++++++++* + # peak 1413 # SUP 6.05 Upper HA LEU 115 - QD1 LEU 115 3.80 16 0.23 0.32 ++++*+++ + +++++++ # peak 1460 # SUP 6.30 Upper HB2 GLN 116 - HG2 GLN 116 2.53 20 0.25 0.51 +++*++++++++++++++++ # peak 1489 # SUP 5.40 Upper QG2 ILE 119 - HG12 ILE 119 2.95 20 0.28 0.29 +++++++++*++++++++++ # peak 1517 # SUP 6.20 Upper HA LEU 123 - HG LEU 123 3.45 16 0.26 0.34 ++ *++++++++++ + + + # peak 1579 # SUP 5.34 Upper HB2 LEU 123 - QD2 LEU 123 2.94 11 0.09 0.15 * + +++ ++++ + + # peak 1587 # SUP 4.76 Upper HB3 LEU 123 - QD1 LEU 123 2.97 18 0.14 0.19 *+++++++++++++++++ # peak 1636 # SUP 5.87 Upper HB2 GLU- 29 - HG3 GLU- 29 2.40 14 0.10 0.15 ++++ ++++ *+ +++ + # peak 2178 # SUP 4.89 Upper HA PHE 45 - HB VAL 75 3.60 15 0.16 0.50 +++++++ ++++++ + * # peak 2231 # SUP 0.75 Upper HN ASP- 76 - HB3 ASP- 76 3.29 6 0.07 0.23 + + * + + + # peak 2245 # SUP 3.74 Upper HB3 MET 92 - HB3 PRO 93 3.34 7 0.05 0.19 + + + + * + + # peak 2257 # SUP 1.81 QG1 ILE 56 - HB3 PRO 93 # SUP 0.02 Upper HB3 LEU 40 - QG1 VAL 41 2.83 16 0.15 0.23 ++++ + +++*+++++++ # peak 2314 # SUP 3.76 QG2 VAL 18 - HG2 LYS+ 65 # SUP 0.24 QG2 VAL 18 - HB2 LYS+ 74 # SUP 0.02 Upper HN VAL 18 - QG1 VAL 18 3.53 8 0.06 0.19 + +* + ++++ # peak 2318 # SUP 5.49 Upper HN VAL 18 - QG2 VAL 18 2.96 8 0.13 0.40 ++++ + +* + # peak 2322 # SUP 5.30 Upper QG2 ILE 19 - HG2 GLN 30 3.76 11 0.14 0.30 + +++ +++ + *+ + # peak 2337 # SUP 2.13 Upper HB2 CYS 21 - QD1 LEU 73 3.66 13 0.13 0.26 ++ ++ +++++*+ ++ # peak 2353 # SUP 1.28 Upper HB2 CYS 21 - HN THR 23 4.04 6 0.07 0.25 + + * + ++ # peak 2355 # SUP 1.61 HB2 CYS 21 - HD2 HIS 22 # SUP 3.55 Upper HA VAL 24 - HB3 TRP 27 3.44 16 0.20 0.32 ++ + +*+ ++++++++ ++ # peak 2388 # SUP 2.51 Upper HA SER 82 - HN SER 85 3.60 6 0.09 0.41 + + + + *+ # peak 2403 # SUP 1.99 Upper HA SER 82 - HN ALA 84 3.84 20 0.21 0.28 +++++++++++++*++++++ # peak 2405 # SUP 4.22 HA GLU- 25 - HD21 ASN 28 # SUP 1.39 Upper QG2 THR 26 - HG2 GLN 30 3.37 18 0.20 0.46 + ++++++++++*++++ ++ # peak 2417 # SUP 0.75 Upper HA ASN 28 - HN GLN 30 3.89 20 0.26 0.34 +++++++*++++++++++++ # peak 2433 # SUP 3.18 Upper HB3 ASN 28 - HD22 ASN 28 3.81 20 0.34 0.35 +++++++++++++++*++++ # peak 2435 # SUP 3.84 Upper HB3 ASN 28 - HD21 ASN 28 3.42 20 0.14 0.15 +++++++++++++++*++++ # peak 2436 # SUP 3.60 Upper HZ2 TRP 27 - QD2 LEU 31 3.25 16 0.20 0.38 ++ + +++ +*++++++ ++ # peak 2476 # SUP 4.15 Upper HE22 GLN 30 - QD2 LEU 31 3.73 20 0.40 0.97 ++++++++++++*+++++++ # peak 2477 # SUP 3.20 Upper HA LYS+ 33 - HG2 LYS+ 33 3.68 9 0.08 0.19 + ++ + ++ ++ * # peak 2491 # SUP 5.70 Upper QG2 ILE 56 - HA ALA 110 3.27 20 0.22 0.37 ++++++++++++++++*+++ # peak 2494 # SUP 0.74 HA PHE 55 - QG2 ILE 56 # SUP 3.52 Upper HB2 ASN 35 - QB GLU- 36 3.68 18 0.19 0.32 ++++++++*++++++ ++ + # peak 2511 # SUP 5.28 HB2 ASN 28 - HG3 GLU- 29 # SUP 4.78 HB2 ASN 28 - HB3 GLU- 29 # SUP 4.50 Upper HB2 LYS+ 38 - HN THR 39 3.30 19 0.27 0.43 ++++++++++++++++++ * # peak 2530 # SUP 5.69 Upper HA LEU 40 - QD1 LEU 40 3.68 20 0.22 0.39 ++++*+++++++++++++++ # peak 2544 # SUP 4.61 Upper HG LEU 40 - QG2 VAL 70 3.38 14 0.23 0.46 +++ ++++ + + *++++ # peak 2556 # SUP 4.00 Upper QG1 VAL 41 - HN LEU 98 3.68 7 0.08 0.29 + + *+ + + + # peak 2577 # SUP 2.87 Upper QG2 VAL 42 - HN VAL 43 3.79 15 0.17 0.56 +++ *+++++ + + ++++ # peak 2585 # SUP 5.17 Upper HB2 PHE 45 - QG2 THR 77 3.67 6 0.07 0.21 ++ +++ * # peak 2606 # SUP 2.31 Upper HB2 PRO 52 - HD3 PRO 93 3.92 11 0.10 0.21 ++ + ++ * +++++ # peak 2631 # SUP 1.50 HB2 PRO 52 - QB PHE 55 # SUP 0.55 HB2 PRO 52 - HB3 CYS 53 # SUP 4.12 Upper QG2 ILE 56 - QD1 ILE 56 3.09 14 0.12 0.16 ++++* + + ++ +++++ # peak 2686 # SUP 3.93 Upper QD1 ILE 56 - HA ALA 110 3.01 15 0.17 0.32 ++ ++ ++*++ ++++ + + # peak 2691 # SUP 1.78 Upper QD1 ILE 56 - HN PHE 59 3.39 8 0.17 0.58 + + + +* + + + # peak 2693 # SUP 1.86 Upper HN ILE 56 - QD1 ILE 56 3.44 13 0.14 0.33 * +++ ++ +++++ + + # peak 2695 # SUP 4.58 QD1 ILE 56 - QE PHE 60 # SUP 0.99 Upper QB ALA 57 - HD3 PRO 58 3.12 11 0.16 0.32 ++ ++ * ++++++ # peak 2713 # SUP 3.30 Upper QG1 ILE 56 - HB2 PHE 59 3.62 10 0.14 0.43 ++ ++ +++*+ + # peak 2720 # SUP 2.49 Upper HN PHE 60 - HB2 PHE 60 3.20 8 0.09 0.17 + + + ++ + + * # peak 2735 # SUP 4.50 Upper QB ALA 120 - HN ALA 124 2.75 20 0.16 0.25 +++++++++++++++++++* # peak 2751 # SUP 0.56 QB ALA 120 - HN LEU 123 # SUP 1.27 Upper HN ASP- 62 - HB2 LEU 63 4.13 18 0.23 0.33 ++++*++++ +++++++++ # peak 2771 # SUP 4.54 Upper QB ALA 61 - QB ALA 64 3.78 19 0.22 0.41 +++++++++ +*++++++++ # peak 2787 # SUP 0.99 QB ALA 64 - HB3 LEU 67 # SUP 1.39 QB ALA 64 - QG LYS+ 66 # SUP 1.20 Upper HA ASN 69 - HD21 ASN 69 3.70 8 0.07 0.23 ++* ++ + ++ # peak 2850 # SUP 3.07 Upper QG1 VAL 70 - HZ PHE 72 3.73 17 0.17 0.32 ++*++++ +++ +++ ++++ # peak 2864 # SUP 2.77 QG1 VAL 70 - QD PHE 72 # SUP 3.62 Upper HA VAL 41 - HB2 LEU 71 3.56 7 0.08 0.22 + + ++ ++ * # peak 2865 # SUP 0.75 Upper HB3 PHE 72 - QD2 LEU 73 3.47 7 0.09 0.42 + * ++ + + + # peak 2880 # SUP 5.61 QG2 VAL 18 - HB3 PHE 72 # SUP 0.75 Upper HB3 LEU 73 - HN LYS+ 74 4.04 6 0.09 0.35 + * ++ + + # peak 2892 # SUP 5.77 Upper HB2 GLU- 79 - HN LEU 80 3.34 20 0.35 0.56 +++++++++++++*++++++ # peak 2910 # SUP 5.45 Upper QG GLU- 79 - HN LEU 80 3.57 13 0.13 0.26 + + + ++ + +++++*+ # peak 2913 # SUP 5.22 Upper QD2 LEU 80 - HN LYS+ 81 3.49 20 0.35 0.55 +++++++++++++++++*++ # peak 2917 # SUP 0.02 HN THR 23 - QD2 LEU 80 # SUP 0.02 HE3 TRP 27 - QD2 LEU 80 # SUP 0.02 Upper HN VAL 24 - QD2 LEU 80 3.44 12 0.09 0.15 +++ ++ + +++ + + * # peak 2918 # SUP 0.75 Upper QD1 LEU 80 - HN LYS+ 81 3.32 16 0.12 0.19 ++++ +++++++ *++++ # peak 2919 # SUP 4.61 Upper QB ALA 84 - HG13 ILE 89 3.71 13 0.11 0.21 ++ ++++ * +++ + + + # peak 2937 # SUP 3.87 Upper HA ILE 89 - HN ALA 91 3.86 14 0.14 0.26 ++ ++*+ + +++++ + + # peak 2960 # SUP 2.49 HD1 TRP 87 - HA ILE 89 # SUP 1.38 Upper HB ILE 89 - QD1 ILE 89 3.01 20 0.15 0.19 +++++++++++++++++*++ # peak 2961 # SUP 5.31 Upper QG2 ILE 89 - QG GLN 90 3.56 7 0.07 0.32 ++ + + + * + # peak 2968 # SUP 5.49 QG2 ILE 89 - HG2 MET 92 # SUP 0.24 Upper HD3 PRO 93 - QB ALA 110 3.69 9 0.08 0.19 ++ +++ + + * + # peak 3021 # SUP 0.75 HB3 LEU 67 - HD3 PRO 68 # SUP 3.41 Upper HN PHE 45 - HB THR 94 4.13 11 0.18 0.53 ++* + + + + + +++ # peak 3027 # SUP 3.30 Upper QD1 LEU 63 - HB3 PHE 95 3.62 20 0.26 0.36 +++++++++++++++++++* # peak 3040 # SUP 0.83 HB3 PHE 95 - QD2 LEU 115 # SUP 0.81 Upper HB2 MET 96 - HN PHE 97 3.88 14 0.13 0.24 ++ *++ ++ ++++++ + # peak 3049 # SUP 6.07 Upper HA LEU 98 - HN ASP- 105 3.86 20 0.31 0.56 ++++++++++++++++++*+ # peak 3077 # SUP 3.48 Upper HN VAL 41 - QB LEU 98 3.92 7 0.08 0.27 ++*+ + ++ # peak 3083 # SUP 3.40 Upper HN LEU 98 - HG LEU 98 3.67 6 0.10 0.53 + + + + + * # peak 3086 # SUP 3.91 Upper HG2 LYS+ 99 - HG2 GLU- 100 3.29 12 0.11 0.21 ++++* + + + ++ ++ # peak 3103 # SUP 5.17 Upper HN ILE 103 - HG12 ILE 103 3.31 11 0.11 0.29 * ++ +++++ + + + # peak 3120 # SUP 6.93 Upper HA LYS+ 102 - HB ILE 103 4.02 20 0.28 0.53 *+++++++++++++++++++ # peak 3132 # SUP 4.76 Upper HN LEU 104 - QD1 LEU 104 3.85 17 0.16 0.32 ++* + +++++++++++++ # peak 3140 # SUP 6.85 Upper QB LYS+ 106 - QG2 VAL 107 3.53 10 0.09 0.33 ++++ + + *+ + + # peak 3164 # SUP 4.36 HG13 ILE 103 - QB LYS+ 106 # SUP 0.02 Upper QG GLU- 114 - HN LEU 115 3.94 6 0.08 0.29 *+++ + + # peak 3238 # SUP 5.58 Upper QG1 VAL 107 - QG GLU- 114 3.16 8 0.11 0.35 + + ++++ * + # peak 3239 # SUP 0.70 Upper HN LEU 115 - HB3 LEU 115 3.18 17 0.18 0.29 ++++*+ +++ ++++++++ # peak 3247 # SUP 7.51 Upper HB2 LEU 115 - HN GLN 116 3.26 11 0.10 0.26 +++ *+ +++ + ++ # peak 3250 # SUP 7.53 HN GLU- 114 - HB2 LEU 115 # SUP 4.15 Upper QE PHE 95 - QD1 LEU 115 3.06 17 0.24 0.59 ++++++++++*+++ + ++ # peak 3256 # SUP 1.50 Upper QE PHE 59 - QD2 LEU 115 2.83 6 0.09 0.72 + + + + *+ # peak 3259 # SUP 2.91 Upper HA SER 117 - QB ALA 120 3.14 6 0.06 0.13 + + ++ +* # peak 3273 # SUP 2.11 Upper HA THR 118 - HB THR 118 2.89 20 0.16 0.17 ++++++++*+++++++++++ # peak 3290 # SUP 3.11 Upper HA THR 118 - HN ILE 119 3.46 11 0.10 0.13 +++ ++ + + * +++ # peak 3293 # SUP 5.89 Upper HA THR 118 - HB THR 118 2.78 20 0.23 0.23 ++++++*+++++++++++++ # peak 3295 # SUP 3.11 HB THR 118 - HA ILE 119 # SUP 4.88 Upper HN ILE 119 - QD1 ILE 119 3.60 14 0.17 0.34 +++ ++ +*++ ++ +++ # peak 3327 # SUP 6.91 Upper QD2 LEU 115 - HG3 GLN 116 3.77 7 0.09 0.24 + + +*+ + + # peak 3383 # SUP 7.14 Upper HA TRP 27 - HE3 TRP 27 3.60 20 0.46 0.54 *+++++++++++++++++++ # peak 51 # SUP 3.26 Upper HB2 HIS 22 - HD2 HIS 22 3.76 19 0.15 0.23 +++ +++++++++++*++++ # peak 56 # SUP 2.36 Upper HB3 TRP 27 - HD1 TRP 27 3.76 20 0.17 0.17 ++++++++++++++++*+++ # peak 65 # SUP 3.55 Upper HD1 TRP 27 - QD1 LEU 73 3.44 20 0.68 0.79 ++++++++++++++++++*+ # peak 67 # SUP 3.81 Upper HD1 TRP 27 - QD2 LEU 31 3.80 14 0.16 0.32 ++ + ++ +*+ ++++ ++ # peak 68 # SUP 1.55 Upper HH2 TRP 27 - QD2 LEU 31 3.72 7 0.08 0.19 ++ + * ++ + # peak 76 # SUP 1.97 Upper HH2 TRP 27 - QD1 LEU 73 4.22 11 0.10 0.28 + ++* +++ + +++ # peak 77 # SUP 2.69 Upper HZ2 TRP 27 - HD21 ASN 28 4.08 20 0.71 0.81 ++++++++++*+++++++++ # peak 79 # SUP 2.55 Upper QD PHE 45 - HB2 MET 96 4.40 19 0.18 0.25 +*++ +++++++++++++++ # peak 96 # SUP 2.00 QD PHE 45 - HB3 ASP- 76 # SUP 1.01 Upper HZ2 TRP 49 - HB3 GLN 90 3.91 6 0.06 0.37 ++ * + + + # peak 118 # SUP 0.75 Upper QB ALA 47 - HZ2 TRP 49 3.85 11 0.15 0.44 ++ + ++ * ++++ + # peak 119 # SUP 2.18 Upper QE PHE 95 - QD2 LEU 115 3.78 20 0.28 0.43 ++++++++++++++*+++++ # peak 131 # SUP 2.44 QD1 LEU 63 - QE PHE 95 # SUP 0.85 Upper QD1 ILE 56 - QD PHE 60 3.47 10 0.10 0.27 + ++ ++++ * ++ # peak 138 # SUP 0.99 Upper QD PHE 60 - QB ALA 64 3.41 18 0.23 0.46 ++++++++ + +*+++++++ # peak 139 # SUP 0.86 Upper QD PHE 97 - QG1 VAL 107 3.49 14 0.16 0.29 ++++ ++ +++*+ ++ + # peak 144 # SUP 0.99 Upper QD PHE 97 - HB2 LEU 104 3.62 18 0.18 0.34 ++*++++++++++ +++ ++ # peak 145 # SUP 3.30 Upper QD PHE 59 - HN LEU 115 4.20 20 0.88 1.43 ++++++++++++++++*+++ # peak 148 # SUP 2.53 Upper QD PHE 59 - HA ILE 119 4.02 20 0.38 0.60 ++++++++++++++*+++++ # peak 150 # SUP 1.50 QD PHE 59 - HA THR 118 # SUP 0.80 Upper QE PHE 59 - QD1 LEU 115 4.00 10 0.15 0.53 + +*+++ + +++ # peak 166 # SUP 2.96 Upper QD1 LEU 67 - QD PHE 72 4.15 16 0.18 0.33 ++++ *++++++ +++++ # peak 186 # SUP 1.50 Upper QD PHE 72 - QD2 LEU 73 4.17 20 0.79 1.07 +++++++++++++*++++++ # peak 187 # SUP 5.29 Upper QG2 THR 118 - HD2 HIS 122 2.89 14 0.14 0.29 ++++++++++ + *++ # peak 258 # SUP 0.98 Angle PSI ALA 20 113.00 151.00 11 5.31 9.49 +++ ++ ++* ++ + Angle PHI GLN 30 286.00 306.00 17 7.33 11.29 ++ ++*++ +++ +++++++ Angle PSI LEU 67 82.00 150.00 9 4.79 9.64 ++ + + + * +++ Angle PHI ALA 91 215.00 281.00 12 5.00 10.02 ++ ++++ * +++ + + Angle PSI ALA 91 131.00 161.00 17 7.34 9.82 +++++++ +++++ ++*+ + Angle PHI MET 92 230.00 272.00 19 8.00 10.18 +++++++ ++++++++*+++ Angle PSI MET 92 101.00 153.00 8 7.11 16.68 + ++* + + + + 176 violated distance constraints. 7 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 1.09 +/- 0.29 A (0.65..1.69 A) Average heavy atom RMSD to mean : 1.43 +/- 0.25 A (1.07..1.91 A)