Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 13.16 143 35.7 0.89 2 13.8 0.44 8 182.1 19.85 2 13.31 129 35.3 0.95 6 13.1 0.46 8 183.4 21.27 3 13.50 137 35.6 0.68 6 14.4 0.49 12 225.9 21.69 4 13.83 129 34.0 0.69 8 13.7 0.63 8 187.1 22.33 5 14.18 129 34.5 0.73 9 15.4 0.68 8 192.7 21.55 6 14.31 144 35.8 0.83 8 16.0 0.45 9 234.3 23.08 7 14.55 147 37.1 0.69 5 14.8 0.65 9 200.5 20.75 8 14.70 135 35.8 0.89 8 15.8 0.46 9 193.0 21.60 9 14.76 143 35.5 0.78 6 16.5 0.59 11 209.5 23.85 10 14.83 126 35.3 0.69 8 14.6 0.58 5 184.7 20.84 11 14.93 130 36.8 0.75 6 15.3 0.51 9 184.8 21.53 12 14.93 135 34.9 0.75 7 15.4 0.68 7 187.2 20.51 13 15.02 152 37.0 0.86 10 15.4 0.54 7 188.7 23.32 14 15.17 138 38.8 0.70 6 14.8 0.45 13 219.7 21.16 15 15.32 146 39.2 0.76 7 14.4 0.43 11 210.2 20.21 16 15.35 133 37.0 0.85 10 14.8 0.60 4 180.3 22.02 17 15.54 134 38.0 0.82 4 14.1 0.61 8 202.1 21.88 18 15.60 141 37.3 1.03 8 14.5 0.59 10 198.9 20.93 19 15.65 142 38.1 0.81 7 15.8 0.49 8 210.8 21.51 20 15.68 151 40.1 0.79 7 14.5 0.52 10 204.6 21.20 Ave 14.72 138 36.6 0.80 7 14.9 0.54 9 199.0 21.56 +/- 0.76 8 1.6 0.09 2 0.8 0.08 2 15.1 0.98 Min 13.16 126 34.0 0.68 2 13.1 0.43 4 180.3 19.85 Max 15.68 152 40.1 1.03 10 16.5 0.68 13 234.3 23.85 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 QD PHE 45 - HN THR 46 4.38 11 0.13 0.34 ++ ++++ +++* + # peak 376 # SUP 4.42 Upper HE3 TRP 27 - HD22 ASN 28 4.32 20 0.30 0.64 ++++++*+++++++++++++ # peak 421 # SUP 2.61 Upper HN VAL 70 - QE PHE 72 4.31 10 0.15 0.73 + +++ ++*+ + + # peak 428 # SUP 1.87 Upper HN VAL 42 - HN LEU 71 4.41 14 0.14 0.31 ++++ ++ ++++ ++* + # peak 435 # SUP 2.34 Upper HN VAL 83 - HN SER 85 4.03 10 0.09 0.18 +* +++ + + + ++ # peak 483 # SUP 2.60 Upper HN ILE 103 - HN LEU 104 4.32 20 0.23 0.28 +++++++++++++++++++* # peak 535 # SUP 6.30 Upper HN LYS+ 111 - HN LYS+ 112 3.97 14 0.14 0.24 ++++++++ +*++ ++ # peak 556 # SUP 5.50 Upper HN LYS+ 121 - QD1 LEU 123 4.05 20 0.23 0.38 +++++++++++++++++*++ # peak 612 # SUP 2.21 Upper QD1 LEU 115 - HN GLN 116 4.32 8 0.10 0.34 + ++ ++* ++ # peak 624 # SUP 7.61 Upper HN LYS+ 106 - QG2 THR 118 4.53 7 0.08 0.18 * + ++ + + + # peak 650 # SUP 2.23 Upper HB2 LYS+ 111 - HN LYS+ 112 4.14 6 0.07 0.20 * ++++ + # peak 676 # SUP 7.24 Upper HB2 LYS+ 112 - HN ASP- 113 3.41 9 0.09 0.29 + ++ + *++ + + # peak 687 # SUP 5.28 Upper HB2 LYS+ 99 - HN GLU- 100 4.34 6 0.05 0.20 ++ + ++* # peak 699 # SUP 5.61 Upper HN LEU 98 - HG12 ILE 103 3.93 15 0.20 0.50 +++ +++ +++ *++++ + # peak 708 # SUP 0.02 HB VAL 41 - HN LEU 98 # SUP 0.02 HN LEU 98 - HB3 ASP- 105 # SUP 0.02 HN LEU 98 - HB ILE 103 # SUP 0.02 Upper HB3 MET 96 - HN PHE 97 4.23 14 0.15 0.31 + ++ +*++++ + + + ++ # peak 717 # SUP 6.07 Upper QG1 VAL 43 - HN MET 96 4.54 12 0.11 0.22 + ++ + ++++ ++ * + # peak 724 # SUP 2.96 Upper HB3 GLN 90 - HN ALA 91 3.75 6 0.06 0.21 + + ++ * + # peak 744 # SUP 4.41 Upper HN TRP 87 - HB2 TRP 87 3.75 20 0.19 0.27 +++++++++++++++*++++ # peak 770 # SUP 3.84 Upper QG1 VAL 83 - HN ALA 84 3.87 17 0.19 0.31 + ++++++++++++* +++ # peak 786 # SUP 5.94 Upper HB3 LYS+ 74 - HN VAL 75 4.27 7 0.08 0.31 + ++ *++ + # peak 830 # SUP 4.42 HG LEU 73 - HN VAL 75 # SUP 1.27 Upper QD2 LEU 73 - HN LYS+ 74 3.70 17 0.28 0.71 ++++++++*+++ ++ + ++ # peak 837 # SUP 6.10 Upper QG2 VAL 43 - HN LEU 73 4.41 20 0.21 0.42 ++++++++*+++++++++++ # peak 846 # SUP 1.99 Upper HG LEU 63 - HN ALA 64 4.52 15 0.23 0.59 ++ + +++++++*++ ++ # peak 896 # SUP 6.89 Upper HN ILE 56 - QG1 ILE 56 3.87 20 0.19 0.27 ++++++++++++*+++++++ # peak 937 # SUP 5.49 Upper HN ARG+ 54 - HB2 ARG+ 54 3.21 19 0.14 0.17 +++++++++++++ ++*+++ # peak 944 # SUP 6.46 Upper HN LEU 31 - HG LEU 31 3.13 6 0.13 0.53 *+ + + + + # peak 992 # SUP 7.51 Upper HG2 GLN 30 - HN LEU 31 4.26 10 0.08 0.20 ++ ++ * +++ ++ # peak 996 # SUP 7.17 HB3 ASN 28 - HN LEU 31 # SUP 1.50 Upper HN ASP- 44 - HB2 LYS+ 74 4.56 14 0.14 0.44 ++ +++ ++ *+ +++++ # peak 1006 # SUP 1.22 HN ASP- 44 - HD3 LYS+ 74 # SUP 1.39 Upper QD1 LEU 40 - HN VAL 42 4.42 7 0.07 0.24 + + * + + + + # peak 1021 # SUP 0.96 Upper HN LEU 40 - QD2 LEU 40 4.14 7 0.06 0.21 * + + + + + + # peak 1040 # SUP 4.80 HN LEU 40 - QD2 LEU 71 # SUP 0.70 Upper HB2 ASN 28 - HD22 ASN 28 3.86 9 0.13 0.28 + * + ++ +++ + # peak 1065 # SUP 4.36 Upper HN GLU- 29 - HG2 GLU- 29 3.81 13 0.13 0.35 + ++ ++ ++* +++ + + # peak 1073 # SUP 5.42 Upper HN GLN 30 - HG LEU 31 4.13 18 0.24 0.47 + +++++ +++++++++++* # peak 1080 # SUP 5.85 HN GLN 30 - QD2 LEU 73 # SUP 0.75 Upper QG2 THR 26 - HN GLN 30 4.07 10 0.10 0.20 ++*+ + + ++ ++ # peak 1081 # SUP 2.00 Upper HN GLU- 29 - HB2 GLU- 29 3.14 18 0.29 0.35 +++++++++ ++++++*++ # peak 1084 # SUP 5.39 Upper HN ASN 28 - HG3 GLU- 29 4.52 19 0.28 0.66 ++++ +++++*+++++++++ # peak 1127 # SUP 3.62 HB2 GLU- 25 - HN ASN 28 # SUP 0.96 Upper HN TRP 27 - QD1 LEU 73 3.95 9 0.10 0.19 + + ++ + + ++* # peak 1136 # SUP 2.83 HN TRP 27 - QD2 LEU 80 # SUP 2.23 Upper HN TRP 27 - QG2 VAL 75 4.38 18 0.30 0.48 ++ +++++++++++*+++ + # peak 1137 # SUP 0.92 Upper HN ILE 119 - QB ALA 120 3.85 18 0.21 0.30 ++++++++++ + ++++*++ # peak 1183 # SUP 3.74 HG LEU 115 - HN ILE 119 # SUP 0.95 HB3 LEU 115 - HN ILE 119 # SUP 0.78 Upper HN GLN 17 - HN VAL 18 4.16 20 0.25 0.30 ++++*+++++++++++++++ # peak 1195 # SUP 5.62 Upper QB LEU 98 - HN ILE 103 4.24 10 0.13 0.36 + ++ +++ +++ * # peak 1224 # SUP 1.70 Upper QD1 LEU 73 - HN LYS+ 74 4.47 15 0.16 0.38 ++++++ + + +++*+ + + # peak 1242 # SUP 5.63 Upper HA THR 23 - HN LEU 80 3.93 11 0.13 0.48 ++ ++ + + ++*++ # peak 1304 # SUP 1.20 HA ASP- 78 - HN LEU 80 # SUP 2.34 HN ALA 34 - HA VAL 41 # SUP 0.75 Upper HN ALA 34 - QG1 VAL 41 4.35 12 0.10 0.26 + +* ++++ ++++ + # peak 1314 # SUP 0.75 HG LEU 31 - HN ALA 34 # SUP 0.93 Upper HN LEU 80 - QD2 LEU 80 3.91 12 0.12 0.29 + ++ *+ + ++ ++ + + # peak 1315 # SUP 5.77 Upper HA VAL 18 - QG2 VAL 18 2.99 8 0.07 0.20 + +++ * +++ # peak 72 # SUP 4.14 Upper HA ILE 19 - QD1 ILE 19 2.87 12 0.13 0.30 +++ +++ ++ ++ *+ # peak 89 # SUP 4.78 Upper HB ILE 19 - QD1 ILE 19 2.74 19 0.20 0.34 ++++++*+++++++++ +++ # peak 94 # SUP 4.04 Upper HA GLU- 25 - HG3 GLU- 25 3.17 20 0.20 0.39 +++++++*++++++++++++ # peak 144 # SUP 3.73 Upper HB2 GLU- 25 - HG3 GLU- 25 2.55 16 0.17 0.23 +++++++ ++++*+ ++ + # peak 161 # SUP 3.97 Upper HA GLN 30 - HB3 GLN 30 2.93 12 0.10 0.12 ++++ +++++ + *+ # peak 210 # SUP 5.19 Upper HA LEU 31 - HB2 LEU 31 2.90 14 0.10 0.12 ++++ +++* + + + +++ # peak 225 # SUP 6.00 Upper HA LEU 31 - HG LEU 31 3.35 13 0.16 0.37 +++ ++++ + + + *++ # peak 227 # SUP 5.89 Upper HA LEU 31 - QD1 LEU 31 3.34 7 0.09 0.47 *+ + + + + + # peak 228 # SUP 4.80 Upper HA LYS+ 38 - HG2 LYS+ 38 3.00 8 0.06 0.20 + + + + + * ++ # peak 350 # SUP 6.63 Upper HA LYS+ 38 - HG3 LYS+ 38 3.30 11 0.11 0.23 + ++ *+++ + + + + # peak 351 # SUP 6.49 Upper HA LYS+ 38 - QD LYS+ 38 3.66 9 0.13 0.27 + + + + * ++++ # peak 352 # SUP 5.75 Upper HA ARG+ 54 - HB2 ARG+ 54 2.65 20 0.19 0.23 +++++++++++++*++++++ # peak 539 # SUP 4.90 Upper HA LYS+ 74 - QE LYS+ 74 2.79 9 0.13 0.43 + + ++++ *++ # peak 857 # SUP 4.93 Upper HB2 LYS+ 74 - HG2 LYS+ 74 2.83 11 0.11 0.23 * + ++++++++ + # peak 865 # SUP 5.85 Upper HB2 LYS+ 74 - QE LYS+ 74 3.15 8 0.09 0.32 + ++++ *+ + # peak 883 # SUP 4.62 Upper HA LYS+ 99 - HG3 LYS+ 99 3.24 7 0.08 0.32 +* +++ + + # peak 1160 # SUP 6.44 Upper HB2 GLU- 100 - HG2 GLU- 100 2.82 20 0.20 0.24 +++++++++++*++++++++ # peak 1207 # SUP 3.25 Upper HG2 LYS+ 102 - QE LYS+ 102 3.01 6 0.06 0.21 + + + + *+ # peak 1246 # SUP 4.42 HG LEU 40 - QE LYS+ 99 # SUP 2.29 Upper HA LEU 104 - QD1 LEU 104 3.45 16 0.15 0.38 +++*+++ + +++++ ++ + # peak 1270 # SUP 5.31 Upper HA LYS+ 106 - HG2 LYS+ 106 3.89 8 0.09 0.26 + + + + + +* + # peak 1309 # SUP 5.05 Upper HG3 LYS+ 111 - HD2 LYS+ 111 2.67 18 0.16 0.19 +++ ++++++++++++*++ # peak 1401 # SUP 5.40 Upper HB2 LYS+ 111 - QE LYS+ 111 3.54 18 0.13 0.18 +++ ++++++++++++++* # peak 1413 # SUP 6.05 Upper HA LYS+ 112 - HG2 LYS+ 112 3.42 6 0.05 0.23 + + * + + + # peak 1421 # SUP 6.08 Upper HA LYS+ 112 - HG3 LYS+ 112 3.44 8 0.09 0.29 + * + +++ + + # peak 1422 # SUP 5.76 Upper HA LEU 115 - QD1 LEU 115 3.82 12 0.13 0.31 ++ + ++++++* ++ # peak 1460 # SUP 6.29 Upper HB2 LEU 115 - HG LEU 115 2.86 8 0.06 0.16 + *+ +++ ++ # peak 1468 # SUP 6.25 Upper HA LEU 115 - QD2 LEU 115 3.01 7 0.08 0.23 + + + ++ *+ # peak 1477 # SUP 7.55 Upper HA GLN 116 - HB2 GLN 116 2.87 9 0.10 0.17 + + + ++ + * + + # peak 1483 # SUP 5.00 Upper HB2 GLN 116 - HG2 GLN 116 2.54 16 0.17 0.29 ++ + ++++* +++++++ + # peak 1489 # SUP 5.08 Upper QG2 ILE 119 - HG12 ILE 119 2.97 20 0.27 0.27 ++++++++++++++++++*+ # peak 1517 # SUP 6.16 Upper HA LEU 123 - HG LEU 123 3.48 8 0.11 0.30 ++ + + * + + + # peak 1579 # SUP 5.35 Upper HB2 LEU 123 - QD2 LEU 123 2.96 6 0.10 0.23 + ++ ++ * # peak 1587 # SUP 4.76 Upper HB3 LEU 123 - QD1 LEU 123 2.99 8 0.06 0.16 + + ++ ++ + * # peak 1636 # SUP 5.87 Upper HA PHE 45 - HB VAL 75 3.62 7 0.14 0.49 + + *+ ++ + # peak 2231 # SUP 0.75 Upper HN VAL 75 - HB VAL 75 3.21 7 0.15 0.50 + * ++ ++ + # peak 2234 # SUP 4.39 Upper QG1 VAL 75 - HN ASP- 76 3.37 7 0.20 0.85 + + ++ +* + # peak 2238 # SUP 4.97 Upper HB3 MET 92 - HB3 PRO 93 3.36 11 0.11 0.24 + ++*++++ +++ # peak 2257 # SUP 1.81 QG1 ILE 56 - HB3 PRO 93 # SUP 0.02 Upper HB VAL 42 - HA PHE 72 3.73 7 0.11 0.37 + + * ++ ++ # peak 2269 # SUP 2.89 Upper HB VAL 42 - QD PHE 60 3.92 12 0.16 0.47 +++ + ++ +* ++++ # peak 2271 # SUP 2.00 QD PHE 55 - HB2 LYS+ 112 # SUP 0.99 Upper HA ASN 28 - HG LEU 31 3.73 6 0.16 0.56 ++ * + + + # peak 2292 # SUP 3.00 Upper HA GLN 17 - QB ALA 64 3.04 6 0.08 0.28 + + + + + * # peak 2307 # SUP 1.22 Upper HB2 CYS 21 - QD1 LEU 73 3.68 15 0.21 0.39 +++++++ ++*++ + ++ # peak 2353 # SUP 1.48 Upper HB2 CYS 21 - HN THR 23 4.07 8 0.07 0.24 + + +* ++ + + # peak 2355 # SUP 1.61 HB2 CYS 21 - HD2 HIS 22 # SUP 3.61 Upper HA SER 82 - HN ALA 84 3.87 20 0.37 0.44 +*++++++++++++++++++ # peak 2405 # SUP 4.21 HA GLU- 25 - HD21 ASN 28 # SUP 1.36 Upper HB2 GLU- 25 - HA THR 26 3.17 15 0.14 0.31 +++++ +++ ++++ +* + # peak 2409 # SUP 3.57 HA THR 26 - HB2 GLU- 29 # SUP 1.31 Upper HB3 TRP 27 - HN ASN 28 3.71 20 0.29 0.42 ++++*+++++++++++++++ # peak 2431 # SUP 6.07 Upper HA ASN 28 - HN GLN 30 3.92 10 0.11 0.21 ++ + * + + +++ + # peak 2433 # SUP 4.59 Upper HB3 ASN 28 - HD22 ASN 28 3.84 8 0.10 0.26 + + + + * ++ + # peak 2435 # SUP 4.15 Upper HG2 GLN 30 - HE21 GLN 30 3.55 9 0.11 0.27 +++ +* ++ ++ # peak 2451 # SUP 4.51 Upper HG3 GLN 30 - HE21 GLN 30 3.71 10 0.21 0.44 +++* ++ ++ ++ # peak 2452 # SUP 3.64 Upper HN GLN 30 - HG3 GLN 30 3.57 8 0.08 0.21 + + +++ + *+ # peak 2453 # SUP 6.27 Upper HA LEU 31 - QD1 LEU 73 3.75 20 0.30 0.52 ++*+++++++++++++++++ # peak 2471 # SUP 1.22 Upper HZ2 TRP 27 - QD2 LEU 31 3.27 11 0.12 0.27 ++ +*+ + ++++ + # peak 2476 # SUP 2.31 HZ2 TRP 27 - QG2 VAL 43 # SUP 1.16 Upper HE22 GLN 30 - QD2 LEU 31 3.76 20 0.30 0.50 +++++++++*++++++++++ # peak 2477 # SUP 3.19 Upper QG2 ILE 56 - HA ALA 110 3.30 18 0.19 0.35 + ++++ +++++++++*+++ # peak 2494 # SUP 0.75 HA PHE 55 - QG2 ILE 56 # SUP 3.52 Upper HB2 LYS+ 38 - HN THR 39 3.32 19 0.19 0.39 ++++++++++ +++++*+++ # peak 2530 # SUP 5.71 Upper QB ALA 91 - HN MET 92 3.20 9 0.11 0.25 ++* + + + ++ + # peak 2542 # SUP 3.55 Upper HA LEU 40 - QD1 LEU 40 3.71 7 0.08 0.25 + + + + * + + # peak 2544 # SUP 4.28 QD1 LEU 40 - HA LYS+ 99 # SUP 1.12 Upper HG LEU 40 - QG2 VAL 70 3.40 9 0.08 0.25 + + ++ + *+ + + # peak 2556 # SUP 3.49 Upper QD2 LEU 40 - QG2 VAL 70 3.18 11 0.16 0.42 ++++ +++ * + + + # peak 2558 # SUP 4.48 Upper HB2 LEU 40 - QD1 LEU 40 3.00 10 0.09 0.18 ++ + +++ * + + + # peak 2565 # SUP 4.44 Upper QB ALA 34 - QG2 VAL 41 3.17 9 0.11 0.64 + + +++ *++ + # peak 2572 # SUP 1.41 Upper QG1 VAL 42 - QD PHE 60 2.99 18 0.21 0.34 +++++ + ++++*+++++++ # peak 2587 # SUP 2.00 Upper HB VAL 42 - QG1 VAL 43 3.25 15 0.12 0.20 ++++++ +++ + *+ +++ # peak 2593 # SUP 4.69 QG1 VAL 43 - HG LEU 98 # SUP 0.39 QG1 VAL 43 - HB3 LEU 73 # SUP 0.34 QG1 VAL 43 - HB3 ASP- 44 # SUP 3.61 Upper HH2 TRP 27 - QG1 VAL 43 2.93 20 0.29 0.40 +++++++++++++++++++* # peak 2594 # SUP 1.49 HZ3 TRP 27 - QG1 VAL 43 # SUP 2.96 Upper HB2 PHE 45 - QG2 ILE 89 3.66 19 0.32 0.49 ++++++++ +*+++++++++ # peak 2607 # SUP 0.75 Upper HB2 PRO 52 - QB PHE 55 3.95 15 0.16 0.41 +++++ + ++*+++++ + # peak 2631 # SUP 0.72 HB2 PRO 52 - HD3 PRO 93 # SUP 1.31 HB2 PRO 52 - HB3 CYS 53 # SUP 4.19 Upper HN ILE 56 - QD1 ILE 56 3.46 10 0.17 0.68 ++ + + + +*++ + # peak 2695 # SUP 4.58 Upper QB ALA 120 - HN ALA 124 2.77 8 0.10 0.20 ++ ++ * + + + # peak 2751 # SUP 0.54 QB ALA 120 - HN LEU 123 # SUP 1.27 Upper HN ASP- 62 - HB2 LEU 63 4.16 19 0.21 0.33 ++++*+ +++++++++++++ # peak 2771 # SUP 4.54 Upper HN LEU 63 - HG LEU 63 3.52 8 0.15 0.59 + ++ + + *++ # peak 2775 # SUP 7.59 Upper QG1 VAL 70 - HZ PHE 72 3.76 14 0.13 0.29 ++ ++++ + +++ + +*+ # peak 2864 # SUP 2.69 QG1 VAL 70 - QD PHE 72 # SUP 3.44 Upper HA PHE 72 - HG LEU 73 3.43 18 0.30 0.58 ++ ++++++++*++++ +++ # peak 2877 # SUP 2.51 Upper HB3 PHE 72 - QD2 LEU 73 3.50 8 0.07 0.24 + +++ + *++ # peak 2880 # SUP 5.47 QG2 VAL 18 - HB3 PHE 72 # SUP 0.75 Upper QB ALA 84 - HG13 ILE 89 3.74 9 0.07 0.18 +++ + + + +* + # peak 2937 # SUP 4.08 Upper HA TRP 87 - HE3 TRP 87 3.06 7 0.06 0.16 + + + * + ++ # peak 2949 # SUP 3.45 Upper HA ILE 89 - HN ALA 91 3.89 9 0.11 0.30 +++ + * + ++ + # peak 2960 # SUP 2.21 Upper HB ILE 89 - QD1 ILE 89 3.03 14 0.11 0.15 +++ ++++ + + ++++* # peak 2961 # SUP 5.31 QG2 VAL 83 - HB ILE 89 # SUP 1.18 Upper QB ALA 84 - QG2 ILE 89 3.36 7 0.12 0.54 + +*+ ++ + # peak 2970 # SUP 2.11 QB ALA 88 - QG2 ILE 89 # SUP 4.16 Upper HB2 PHE 45 - HB THR 94 3.46 12 0.13 0.26 + + +++ +++ ++*+ # peak 3024 # SUP 2.96 Upper HN PHE 45 - HB THR 94 4.16 12 0.14 0.30 + + + +++ ++ *+++ # peak 3027 # SUP 3.30 Upper QD1 LEU 63 - HB3 PHE 95 3.65 16 0.18 0.32 ++ ++ +++++++ + ++*+ # peak 3040 # SUP 0.94 Upper HB2 MET 96 - HN PHE 97 3.90 20 0.29 0.42 ++++++++++++++*+++++ # peak 3049 # SUP 6.07 Upper QB LEU 98 - HG12 ILE 103 2.86 8 0.09 0.27 ++ + + + *++ # peak 3081 # SUP 3.12 Upper HN VAL 41 - QB LEU 98 3.95 16 0.23 0.42 +++++++++++ ++ + +* # peak 3083 # SUP 1.83 Upper HN LEU 98 - HG LEU 98 3.70 9 0.15 0.83 + *+++ + + ++ # peak 3086 # SUP 4.13 Upper QD1 LEU 98 - HA ILE 103 3.10 6 0.08 0.20 + + * ++ + # peak 3087 # SUP 3.48 Upper HN ILE 103 - HG12 ILE 103 3.33 12 0.11 0.21 ++ +++ *++ ++ ++ # peak 3120 # SUP 6.43 Upper HA LYS+ 102 - HB ILE 103 4.05 14 0.12 0.23 ++ ++++++++*++ + # peak 3132 # SUP 4.75 Upper HN LEU 104 - QD1 LEU 104 3.88 16 0.14 0.24 +++ +++*++ ++ +++++ # peak 3140 # SUP 6.85 HN PHE 72 - QD1 LEU 73 # SUP 4.24 Upper QB LYS+ 106 - QG2 VAL 107 3.56 10 0.12 0.34 ++++ + * ++ ++ # peak 3164 # SUP 4.35 HG13 ILE 103 - QB LYS+ 106 # SUP 0.02 Upper QG2 VAL 107 - QB GLU- 114 2.92 8 0.09 0.34 + + +++ + * + # peak 3180 # SUP 1.50 QG2 VAL 107 - HB2 LYS+ 111 # SUP 0.75 Upper QG1 VAL 107 - HA LEU 115 3.24 14 0.19 0.41 + + *+ + ++ +++++++ # peak 3186 # SUP 0.70 QG1 VAL 107 - HA GLU- 114 # SUP 0.98 Upper HG2 LYS+ 74 - HN VAL 75 3.80 10 0.12 0.37 + + ++++ + +*+ # peak 3210 # SUP 5.68 Upper HN LYS+ 112 - HG2 LYS+ 112 3.89 6 0.07 0.32 + + + +* + # peak 3215 # SUP 6.67 Upper QG GLU- 114 - HN LEU 115 3.97 7 0.07 0.31 + + + + +* + # peak 3238 # SUP 5.74 Upper QG1 VAL 107 - QG GLU- 114 3.18 10 0.09 0.25 + * + +++ ++ + + # peak 3239 # SUP 0.68 Upper HN LEU 115 - HG LEU 115 3.78 8 0.22 0.62 + ++ +++ *+ # peak 3254 # SUP 7.37 Upper QE PHE 59 - QD2 LEU 115 2.85 15 0.27 0.50 +++++++ + ++++ +*+ # peak 3259 # SUP 2.77 HN PHE 59 - QD2 LEU 115 # SUP 0.48 Upper HA ASP- 113 - HB2 GLN 116 3.67 8 0.08 0.31 + ++ +++ *+ # peak 3264 # SUP 0.75 Upper HA THR 118 - HB THR 118 2.91 20 0.15 0.16 +++++++++++++++++++* # peak 3290 # SUP 3.12 Upper HA THR 118 - HB THR 118 2.80 20 0.21 0.22 ++++++++*+++++++++++ # peak 3295 # SUP 3.12 HB THR 118 - HA ILE 119 # SUP 4.86 Upper HB3 ASP- 105 - QG2 THR 118 3.42 6 0.08 0.19 + + ++ + * # peak 3297 # SUP 1.50 QB LYS+ 106 - QG2 THR 118 # SUP 1.59 Upper QG2 THR 118 - HA ILE 119 3.69 6 0.05 0.14 ++ ++ * + # peak 3303 # SUP 4.89 Upper HN ILE 119 - QD1 ILE 119 3.62 13 0.11 0.24 ++++* +++ +++ ++ # peak 3327 # SUP 6.94 Upper HB2 LYS+ 99 - HG3 LYS+ 99 2.81 6 0.06 0.25 + ++++ * # peak 3380 # SUP 6.44 Upper QD2 LEU 115 - HG3 GLN 116 3.79 10 0.09 0.15 ++ + + ++ * ++ + # peak 3383 # SUP 7.14 Upper QB ALA 20 - HE1 HIS 22 3.56 12 0.12 0.32 * + + ++ ++++++ + # peak 47 # SUP 1.06 Upper HE3 TRP 27 - QG1 VAL 43 4.28 7 0.05 0.18 + *++ + + + # peak 53 # SUP 1.50 Upper HB2 HIS 22 - HD2 HIS 22 3.84 8 0.09 0.16 + ++ ++ * ++ # peak 56 # SUP 2.40 Upper QB ALA 20 - HD2 HIS 22 3.98 6 0.07 0.15 + + ++ * + # peak 59 # SUP 2.01 Upper HA VAL 24 - HD1 TRP 27 3.77 20 0.78 1.03 +++++++++++++++++*++ # peak 63 # SUP 5.12 Upper HB2 TRP 27 - HD1 TRP 27 3.44 19 0.30 0.38 +*++++ +++++++++++++ # peak 64 # SUP 3.66 Upper QG2 VAL 24 - HD1 TRP 27 3.79 19 0.23 0.37 ++++++ ++++++++*++++ # peak 66 # SUP 2.61 QG1 VAL 24 - HD1 TRP 27 # SUP 2.57 Upper HZ3 TRP 27 - QG1 VAL 43 3.95 18 0.17 0.29 ++*+++++++ ++++++ ++ # peak 73 # SUP 2.96 Upper HZ2 TRP 27 - HD21 ASN 28 4.16 11 0.13 0.28 + + ++*+ ++ ++ + # peak 79 # SUP 2.55 Upper QD PHE 45 - QG2 VAL 83 3.50 7 0.09 0.21 + ++ ++ + * # peak 83 # SUP 1.49 Upper QD PHE 45 - HB2 MET 96 4.49 20 0.23 0.31 ++++++++++++*+++++++ # peak 96 # SUP 2.00 QD PHE 45 - HB3 ASP- 76 # SUP 1.01 Upper QD PHE 55 - QB ALA 110 3.77 13 0.14 0.36 +++++ +++* ++ + + # peak 124 # SUP 0.46 QD PHE 55 - HB3 LEU 115 # SUP 1.50 Upper QD PHE 55 - QD2 LEU 115 3.93 12 0.18 0.39 ++ + ++++++* ++ # peak 125 # SUP 1.23 Upper QD PHE 60 - QB ALA 64 3.48 16 0.17 0.41 +++ ++ ++*++ ++++++ # peak 139 # SUP 0.92 Upper QD PHE 97 - QG1 VAL 107 3.56 20 0.23 0.33 ++++++++++++++++++*+ # peak 144 # SUP 0.99 Upper QD PHE 97 - HB2 LEU 104 3.70 12 0.12 0.30 + +++ ++ ++ *+++ # peak 145 # SUP 3.30 Upper QD PHE 59 - HN LEU 115 4.29 19 0.49 0.73 ++++++++++*++++++++ # peak 148 # SUP 2.42 Upper QD PHE 59 - HA ILE 119 4.11 17 0.19 0.36 +++++*+++ +++++ +++ # peak 150 # SUP 1.50 QD PHE 59 - HA THR 118 # SUP 0.79 Upper QE PHE 59 - QD1 LEU 115 4.09 13 0.16 0.48 ++ ++++++ + +++ * # peak 166 # SUP 2.96 Upper HB VAL 42 - QD PHE 72 3.82 7 0.09 0.31 + + + +* ++ # peak 185 # SUP 0.89 Upper QD1 LEU 67 - QD PHE 72 4.23 14 0.16 0.30 + +++ ++++* +++ ++ # peak 186 # SUP 1.50 Upper QD PHE 72 - QD2 LEU 73 4.25 17 0.22 0.40 ++ ++++++++ ++++ *++ # peak 187 # SUP 5.11 Upper HB3 LEU 67 - HZ PHE 72 3.89 6 0.08 0.20 +++ * + + # peak 203 # SUP 2.96 Upper HA TRP 87 - HD1 TRP 87 4.20 14 0.12 0.23 ++ + + +++ + +*++++ # peak 222 # SUP 4.27 Upper HD1 TRP 87 - QG2 ILE 89 4.25 14 0.11 0.23 * ++++++ ++ ++ +++ # peak 228 # SUP 0.75 QG1 VAL 83 - HD1 TRP 87 # SUP 1.50 Upper QG2 THR 118 - HD2 HIS 122 2.95 14 0.11 0.20 +++++* ++ ++ ++ ++ # peak 258 # SUP 1.40 Upper HE3 TRP 27 - HB2 LEU 80 4.30 7 0.08 0.26 +++ +++ * # peak 260 # SUP 1.08 HG3 LYS+ 65 - HN LEU 67 # SUP 0.80 HE3 TRP 27 - HB3 LEU 73 # SUP 0.02 Angle PSI ALA 20 113.00 151.00 12 5.48 8.61 ++++ + ++ + ++*+ Angle PSI TRP 27 306.00 326.00 10 4.57 9.52 *+ + ++ + ++ + + Angle PHI GLN 32 283.00 303.00 8 4.46 9.49 + ++ + * ++ + Angle PSI PRO 52 315.00 343.00 13 5.45 7.60 + ++ ++* + +++ +++ Angle PHI CYS 53 285.00 305.00 15 6.06 8.61 +++++ +++ * +++ +++ Angle PSI CYS 53 306.00 326.00 8 4.92 8.18 + + +++ * + + Angle PHI ALA 91 215.00 281.00 9 3.56 9.07 +++ + + * ++ + Angle PSI ALA 91 131.00 161.00 20 20.24 21.94 ++++++++++++*+++++++ Angle PHI MET 92 230.00 272.00 20 19.57 23.32 ++++++++++++*+++++++ Angle PSI MET 92 101.00 153.00 11 11.44 23.85 + + +*+ ++ ++++ Angle PSI PRO 93 115.00 149.00 8 2.68 6.73 +++ + + + *+ 180 violated distance constraints. 11 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 0.97 +/- 0.26 A (0.63..1.51 A) Average heavy atom RMSD to mean : 1.31 +/- 0.23 A (1.02..1.87 A)