Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 11.05 123 31.7 0.79 4 12.1 0.29 8 164.8 18.04 2 12.04 114 33.1 0.78 3 11.8 0.26 6 166.5 17.42 3 12.14 142 35.4 0.77 4 12.7 0.28 6 179.9 19.95 4 12.45 122 34.1 0.86 5 14.2 0.28 5 154.4 16.59 5 12.95 128 34.4 0.83 9 15.3 0.31 7 183.9 16.22 6 12.99 136 35.4 0.84 7 13.2 0.34 5 176.6 18.18 7 13.02 126 34.7 0.74 7 15.2 0.29 9 187.8 15.10 8 13.14 128 34.7 0.77 5 15.4 0.29 9 176.9 15.53 9 13.23 122 34.3 0.74 6 14.6 0.31 10 182.9 13.96 10 13.39 145 39.1 0.92 5 12.4 0.37 5 172.0 13.07 11 13.49 139 35.7 0.79 9 15.8 0.29 6 165.6 14.60 12 13.71 148 38.6 0.63 6 13.8 0.29 6 193.6 15.63 13 13.73 127 35.0 0.87 5 13.6 0.34 6 189.8 17.35 14 13.76 135 36.0 0.76 5 14.0 0.37 5 167.7 17.73 15 13.77 147 37.5 0.83 5 15.7 0.29 7 170.0 19.40 16 13.92 129 34.6 0.80 6 14.0 0.42 7 181.4 16.55 17 13.94 141 35.4 0.85 8 14.0 0.32 9 189.7 24.18 18 14.18 126 34.6 0.67 12 16.3 0.40 6 181.9 17.81 19 14.32 137 35.5 0.86 6 15.9 0.29 7 179.7 17.65 20 14.36 144 37.7 0.85 9 15.4 0.28 8 194.8 18.34 Ave 13.28 133 35.4 0.80 6 14.3 0.32 7 178.0 17.16 +/- 0.82 9 1.7 0.07 2 1.3 0.04 1 10.5 2.35 Min 11.05 114 31.7 0.63 3 11.8 0.26 5 154.4 13.07 Max 14.36 148 39.1 0.92 12 16.3 0.42 10 194.8 24.18 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 VAL 70 - QE PHE 72 4.35 10 0.09 0.28 + ++ *++ + + + + # peak 428 # SUP 1.50 Upper HA THR 46 - HN THR 77 4.22 11 0.12 0.26 ++*++ + + +++ + # peak 462 # SUP 1.22 Upper HA TRP 87 - HN ILE 89 4.21 20 0.30 0.74 ++++++++++*+++++++++ # peak 494 # SUP 0.81 HA ASP- 86 - HN ILE 89 # SUP 0.23 Upper HN ILE 103 - HN LEU 104 4.35 20 0.17 0.23 +++++++*++++++++++++ # peak 535 # SUP 6.69 Upper HN LYS+ 111 - HN LYS+ 112 4.00 13 0.15 0.31 +++ *++++++++ + # peak 556 # SUP 5.35 Upper HN LYS+ 121 - QD1 LEU 123 4.08 20 0.27 0.37 ++*+++++++++++++++++ # peak 612 # SUP 2.21 Upper HN ILE 103 - HG13 ILE 103 3.87 13 0.21 0.42 + ++* + +++ ++ +++ # peak 635 # SUP 6.24 Upper HN LYS+ 112 - HG3 LYS+ 112 3.34 7 0.08 0.31 +++ * + + + # peak 682 # SUP 5.94 Upper HB2 LYS+ 99 - HN GLU- 100 4.37 8 0.07 0.21 ++ +++*+ + # peak 699 # SUP 5.61 Upper HB VAL 41 - HN LEU 98 3.96 9 0.18 0.59 + + + +++ + +* # peak 708 # SUP 0.02 HN LEU 98 - HG12 ILE 103 # 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 4.26 9 0.10 0.25 + + + ++ * + ++ # peak 717 # SUP 6.07 Upper QG1 VAL 43 - HN MET 96 4.58 13 0.12 0.20 *+ +++ ++ ++ ++++ # peak 724 # SUP 2.96 Upper HA ILE 89 - HN ALA 91 3.95 6 0.07 0.27 + + + + *+ # peak 742 # SUP 2.49 Upper HB2 GLN 90 - HN ALA 91 4.23 8 0.07 0.21 *+ + + + ++ + # peak 743 # SUP 4.96 Upper HB3 GLN 90 - HN ALA 91 3.78 11 0.19 0.52 +++ + + + +++*+ # peak 744 # SUP 4.96 Upper HN GLU- 79 - HB3 GLU- 79 3.28 6 0.06 0.20 + + + ++* # peak 805 # SUP 3.85 Upper HB3 LYS+ 74 - HN VAL 75 4.30 11 0.12 0.32 ++ ++ ++ +*+ ++ # peak 830 # SUP 4.40 HG LEU 73 - HN VAL 75 # SUP 1.21 Upper QD2 LEU 73 - HN LYS+ 74 3.73 10 0.15 0.80 + + + + + ++*+ + # peak 837 # SUP 6.07 Upper HG LEU 71 - HN PHE 72 4.12 10 0.11 0.39 + + + + + + +*+ + # peak 849 # SUP 3.51 HG13 ILE 19 - HN PHE 72 # SUP 0.23 Upper HN LEU 67 - QD1 LEU 67 3.93 7 0.08 0.25 + ++* + ++ # peak 878 # SUP 4.28 Upper HG LEU 63 - HN ALA 64 4.55 10 0.11 0.54 + +++ +++ + + * # peak 896 # SUP 6.88 Upper HB3 LEU 63 - HN ALA 64 3.99 6 0.06 0.24 +++ + *+ # peak 897 # SUP 6.84 Upper HN LEU 63 - HG LEU 63 3.24 8 0.19 0.56 +++* ++++ # peak 906 # SUP 7.59 Upper HN ILE 56 - QG1 ILE 56 3.89 20 0.15 0.20 ++++++++++++++++*+++ # peak 937 # SUP 5.38 Upper HN ARG+ 54 - HB2 ARG+ 54 3.23 19 0.12 0.15 *++++++++ ++++++++++ # peak 944 # SUP 6.37 Upper HN CYS 50 - HN CYS 53 4.68 19 0.23 0.43 ++++*++++++++++++ ++ # peak 973 # SUP 0.87 Upper HN LEU 31 - HG LEU 31 3.15 6 0.15 0.60 * + +++ + # peak 992 # SUP 7.62 Upper HG2 GLN 30 - HN LEU 31 4.29 7 0.07 0.24 + * + + + + + # peak 996 # SUP 7.15 HB3 ASN 28 - HN LEU 31 # SUP 0.75 Upper HN ASP- 44 - HB2 LYS+ 74 4.59 13 0.13 0.49 ++++ + + +++*+++ # peak 1006 # SUP 1.22 HN ASP- 44 - HD3 LYS+ 74 # SUP 1.37 Upper QG2 VAL 41 - HN VAL 43 4.26 11 0.09 0.24 ++ + + +++ + *+ + # peak 1016 # SUP 2.94 Upper QD1 LEU 40 - HN VAL 42 4.45 17 0.18 0.31 +++ +* ++++++++++++ # peak 1021 # SUP 1.21 Upper HG LEU 40 - HN VAL 41 3.60 9 0.18 0.62 + ++ +*+ + ++ # peak 1027 # SUP 4.02 Upper HN LEU 40 - QD2 LEU 40 4.17 11 0.09 0.26 +* + ++ + +++++ # peak 1040 # SUP 5.18 Upper HN GLN 30 - HG LEU 31 4.17 6 0.13 0.78 * + +++ + # peak 1080 # SUP 5.91 HN GLN 30 - QD2 LEU 73 # SUP 0.66 Upper HB3 GLU- 29 - HN GLN 30 3.39 12 0.12 0.25 + + *+ +++ ++ +++ # peak 1083 # SUP 4.62 HG3 GLU- 29 - HN GLN 30 # SUP 5.67 Upper HN ASN 28 - HG3 GLU- 29 4.56 13 0.13 0.34 ++ + + ++ + +++++ * # peak 1127 # SUP 4.09 HB2 GLU- 25 - HN ASN 28 # SUP 1.03 Upper HE1 TRP 27 - QD2 LEU 80 4.38 12 0.14 0.27 + +++ ++ + ++++* # peak 1139 # SUP 1.81 HE1 TRP 27 - QD1 LEU 73 # SUP 0.80 Upper HN CYS 21 - QD2 LEU 73 4.37 20 0.35 0.47 *+++++++++++++++++++ # peak 1169 # SUP 1.59 QD1 ILE 19 - HN CYS 21 # SUP 0.86 Upper HN ILE 119 - QB ALA 120 3.87 14 0.13 0.23 + ++++ ++++ + +*++ # peak 1183 # SUP 3.76 HG LEU 115 - HN ILE 119 # SUP 0.99 HB3 LEU 115 - HN ILE 119 # SUP 0.86 Upper HN GLN 17 - HN VAL 18 4.19 20 0.22 0.27 +++*++++++++++++++++ # peak 1195 # SUP 5.63 Upper HB ILE 19 - HN LYS+ 74 4.50 12 0.14 0.40 + +++ + +++* +++ # peak 1241 # SUP 2.61 Upper QD1 LEU 73 - HN LYS+ 74 4.51 14 0.15 0.29 + +* +++++ ++ + + ++ # peak 1242 # SUP 5.60 Upper HB3 PHE 59 - HN PHE 60 3.62 6 0.07 0.17 + + + ++ * # peak 1275 # SUP 4.00 Upper HA THR 23 - HN LEU 80 3.96 16 0.18 0.36 ++++++ ++++++ * + ++ # peak 1304 # SUP 0.62 HA ASP- 78 - HN LEU 80 # SUP 2.41 HN ALA 34 - HA VAL 41 # SUP 0.75 Upper QE LYS+ 33 - HN ALA 34 4.16 7 0.08 0.23 ++ +++ *+ # peak 1305 # SUP 4.70 HB2 ASP- 76 - HN LEU 80 # SUP 1.63 HB2 ASP- 78 - HN LEU 80 # SUP 2.41 Upper HA VAL 18 - QG2 VAL 18 2.99 14 0.14 0.22 +++ ++++++ + + *++ # peak 72 # SUP 4.14 Upper HA ILE 19 - QD1 ILE 19 2.87 11 0.12 0.26 + + +*+++ ++ + + # peak 89 # SUP 4.76 QG2 VAL 18 - HA ILE 19 # SUP 4.93 Upper HB ILE 19 - QD1 ILE 19 2.74 20 0.25 0.42 +++++++++++++*++++++ # peak 94 # SUP 4.02 Upper HA VAL 24 - QG1 VAL 24 2.92 10 0.14 0.29 ++ + + ++ +* ++ # peak 137 # SUP 3.38 Upper HA GLU- 25 - HG3 GLU- 25 3.17 20 0.18 0.38 +++++++++++++++++++* # peak 144 # SUP 3.73 Upper HB2 GLU- 25 - HG3 GLU- 25 2.55 18 0.20 0.23 ++++++++++++ +*++++ # peak 161 # SUP 3.74 Upper HA GLU- 29 - HB2 GLU- 29 2.70 19 0.30 0.33 +++++++++*+++++++++ # peak 193 # SUP 4.66 Upper HA LEU 31 - HB2 LEU 31 2.90 7 0.10 0.12 + +* + +++ # peak 225 # SUP 6.00 Upper HA LEU 31 - HG LEU 31 3.35 12 0.12 0.24 + + + +*+ ++ ++++ # peak 227 # SUP 5.96 Upper HA LEU 31 - QD1 LEU 31 3.74 6 0.07 0.15 + + ++ + * # peak 248 # SUP 4.84 Upper HA LYS+ 33 - QD LYS+ 33 3.63 7 0.06 0.19 + ++ * + + + # peak 273 # SUP 5.05 Upper HA LYS+ 38 - HG3 LYS+ 38 3.30 9 0.09 0.28 ++* + ++ + ++ # peak 351 # SUP 6.51 Upper HA LYS+ 38 - QD LYS+ 38 3.66 7 0.06 0.20 + ++ * +++ # peak 352 # SUP 5.74 Upper HA THR 39 - QG2 THR 39 3.07 10 0.08 0.17 + + ++ ++ + + *+ # peak 385 # SUP 3.00 Upper HA VAL 41 - HB VAL 41 2.89 11 0.06 0.13 ++ + + +++ + ++ * # peak 402 # SUP 4.00 Upper HA ARG+ 54 - HB2 ARG+ 54 2.65 19 0.16 0.19 +++++++++ ++*+++++++ # peak 539 # SUP 4.88 Upper HA LEU 63 - QD2 LEU 63 2.73 6 0.06 0.25 *++ + ++ # peak 644 # SUP 5.71 Upper HA LEU 63 - QD1 LEU 63 3.83 6 0.10 0.29 +++ + +* # peak 663 # SUP 5.67 Upper HA LYS+ 74 - QE LYS+ 74 2.79 7 0.10 0.36 + *++ + ++ # peak 857 # SUP 4.93 Upper HB2 LYS+ 74 - HG2 LYS+ 74 2.83 15 0.15 0.23 +++++ ++ +*++++ ++ # peak 865 # SUP 5.85 Upper HB2 LYS+ 74 - QE LYS+ 74 3.15 6 0.06 0.22 + * + ++ + # peak 883 # SUP 4.62 Upper HA LEU 98 - QD1 LEU 98 3.27 9 0.09 0.37 + +++++ ++ * # peak 1150 # SUP 4.52 Upper HA LYS+ 99 - HG3 LYS+ 99 3.24 12 0.12 0.44 ++ ++++ ++++ * + # peak 1160 # SUP 6.44 Upper HB2 GLU- 100 - HG2 GLU- 100 2.82 19 0.21 0.24 ++++++++++++*++++ ++ # peak 1207 # SUP 3.25 Upper HA LEU 104 - QD1 LEU 104 3.45 15 0.13 0.25 +*++++ +++ + +++++ # peak 1270 # SUP 5.31 Upper HA LYS+ 111 - HD3 LYS+ 111 4.04 9 0.10 0.17 +* ++++++ + # peak 1375 # SUP 6.21 Upper HG3 LYS+ 111 - HD2 LYS+ 111 2.67 16 0.14 0.18 +++++++ +++ + +*+++ # peak 1401 # SUP 5.40 Upper HB2 LYS+ 111 - QE LYS+ 111 3.54 16 0.12 0.30 +++++++ ++* + +++++ # peak 1413 # SUP 6.05 Upper HA LEU 115 - QD1 LEU 115 3.82 12 0.13 0.25 + ++*+ ++ + + + ++ # peak 1460 # SUP 6.32 Upper HB2 LEU 115 - HG LEU 115 2.86 7 0.06 0.17 + +++ + * + # peak 1468 # SUP 6.25 Upper HA LEU 115 - QD2 LEU 115 3.01 7 0.09 0.29 + +++ * + + # peak 1477 # SUP 7.57 Upper HA GLN 116 - HB2 GLN 116 2.87 6 0.09 0.16 + + * ++ + # peak 1483 # SUP 5.00 Upper HB2 GLN 116 - HG2 GLN 116 2.54 17 0.22 0.35 + ++++++ *+++++++++ # peak 1489 # SUP 5.08 Upper QG2 ILE 119 - HG12 ILE 119 2.97 20 0.26 0.27 +++++*++++++++++++++ # peak 1517 # SUP 6.11 Upper HA LEU 123 - HG LEU 123 3.48 14 0.20 0.31 * +++++++ + + ++++ # peak 1579 # SUP 5.34 Upper HA LEU 123 - QD1 LEU 123 2.82 6 0.17 0.62 + * + +++ # peak 1580 # SUP 5.97 Upper HA LEU 123 - QD2 LEU 123 2.82 6 0.15 0.55 + + + +*+ # peak 1581 # SUP 4.75 Upper HB2 LEU 123 - HG LEU 123 2.77 6 0.05 0.19 + + + +*+ # peak 1585 # SUP 5.39 Upper HB2 LEU 123 - QD2 LEU 123 2.96 6 0.07 0.25 +++* + + # peak 1587 # SUP 4.76 Upper HB3 LEU 123 - QD1 LEU 123 2.99 16 0.13 0.23 + +++* ++ + ++++++++ # peak 1636 # SUP 5.86 Upper HB3 MET 92 - HB3 PRO 93 3.36 15 0.19 0.38 ++* ++ ++++++++++ # peak 2257 # SUP 1.81 QG1 ILE 56 - HB3 PRO 93 # SUP 0.02 Upper QD1 ILE 19 - HG2 GLN 30 3.75 11 0.09 0.20 + * + ++++ +++ + # peak 2263 # SUP 1.92 Upper HA ASN 28 - HG LEU 31 3.73 6 0.11 0.44 + * +++ + # peak 2292 # SUP 3.00 Upper HA GLN 17 - QB ALA 64 3.04 10 0.11 0.42 + ++ ++* + + ++ # peak 2307 # SUP 1.22 Upper HB3 LEU 40 - QG1 VAL 41 2.85 12 0.18 0.53 + +++++ ++* + + + # peak 2314 # SUP 3.73 QG2 VAL 18 - HB2 LYS+ 74 # SUP 0.02 QG2 VAL 18 - HG2 LYS+ 65 # SUP 0.24 Upper QG1 VAL 18 - QD PHE 60 3.04 9 0.12 0.81 + + +++ + * ++ # peak 2317 # SUP 0.75 Upper HN VAL 18 - QG1 VAL 18 3.56 10 0.10 0.18 +++ + +*++ ++ # peak 2318 # SUP 5.49 Upper QG2 VAL 18 - QD PHE 60 3.10 7 0.07 0.24 + ++ * + + + # peak 2321 # SUP 0.75 Upper QD1 ILE 19 - HE22 GLN 30 4.11 6 0.06 0.19 + +++ * + # peak 2345 # SUP 2.07 Upper HB2 CYS 21 - QD1 LEU 73 3.68 15 0.23 0.76 +++ +++++++ ++ * + + # peak 2353 # SUP 1.37 Upper HB2 CYS 21 - HD2 HIS 22 4.07 10 0.16 0.38 + + ++ ++ + *++ # peak 2355 # SUP 3.62 HB2 CYS 21 - HN THR 23 # SUP 2.22 Upper HB3 CYS 21 - QD1 LEU 73 3.85 14 0.15 0.34 + + + +++++ ++ *+++ # peak 2360 # SUP 1.37 Upper HN VAL 24 - QG1 VAL 24 3.15 6 0.07 0.30 ++ * ++ + # peak 2399 # SUP 4.09 Upper HA SER 82 - HN SER 85 3.63 17 0.17 0.27 ++ +*++ ++++++++ +++ # peak 2403 # SUP 1.80 Upper HA GLU- 25 - HD21 ASN 28 3.87 6 0.06 0.21 + * + + + + # peak 2405 # SUP 1.38 HA SER 82 - HN ALA 84 # SUP 4.22 Upper HB3 TRP 27 - HN ASN 28 3.71 20 0.30 0.43 ++++*+++++++++++++++ # peak 2431 # SUP 6.06 Upper HA ASN 28 - HN GLN 30 3.92 18 0.15 0.23 ++*+ +++++++++++++ + # peak 2433 # SUP 4.00 Upper HB3 ASN 28 - HD22 ASN 28 3.84 19 0.27 0.31 +++++ ++++++++++++*+ # peak 2435 # SUP 3.84 Upper HB3 ASN 28 - HD21 ASN 28 3.45 7 0.06 0.11 + ++ + ++* # peak 2436 # SUP 3.24 Upper HG2 GLN 30 - HE21 GLN 30 3.55 7 0.07 0.26 + + + * + + + # peak 2451 # SUP 4.49 Upper HG3 GLN 30 - HE21 GLN 30 3.71 9 0.19 0.45 + + ++ *+ + + + # peak 2452 # SUP 3.62 Upper HD21 ASN 28 - QD1 LEU 31 3.81 9 0.10 0.45 + + * ++ ++ + + # peak 2460 # SUP 0.47 Upper HB3 LEU 31 - HN GLN 32 3.62 12 0.13 0.30 + + + +++ +++ *++ # peak 2464 # SUP 5.91 Upper HE22 GLN 30 - QD2 LEU 31 3.76 19 0.25 0.64 ++++++*++ ++++++++++ # peak 2477 # SUP 3.20 Upper QG2 ILE 56 - HA ALA 110 3.30 19 0.20 0.36 ++++++++++++++++ *++ # peak 2494 # SUP 0.73 HA PHE 55 - QG2 ILE 56 # SUP 3.52 Upper HB2 ASN 35 - QB GLU- 36 3.71 8 0.09 0.25 + +++ *+ + + # peak 2511 # SUP 5.28 HB2 ASN 28 - HG3 GLU- 29 # SUP 4.75 HB2 ASN 28 - HB3 GLU- 29 # SUP 4.50 Upper HB2 LYS+ 38 - HN THR 39 3.32 18 0.26 0.42 + ++++++*++++++++++ # peak 2530 # SUP 5.72 Upper QB ALA 91 - HN MET 92 3.20 7 0.06 0.21 * + + + + ++ # peak 2542 # SUP 3.55 Upper HA LEU 40 - QD1 LEU 40 3.71 19 0.24 0.35 ++++ *++++++++++++++ # peak 2544 # SUP 4.61 Upper HG LEU 40 - QG2 VAL 70 3.40 9 0.15 0.43 + ++ +*+ + ++ # peak 2556 # SUP 4.04 Upper QD2 LEU 40 - QG2 VAL 70 3.18 7 0.07 0.25 ++ + + +* + # peak 2558 # SUP 4.49 Upper QG1 VAL 41 - HN LEU 98 3.70 11 0.11 0.32 ++ + + +++ + *+ + # peak 2577 # SUP 2.64 Upper QG2 VAL 42 - HN VAL 43 3.81 12 0.17 0.42 ++ + ++++ ++ * ++ # peak 2585 # SUP 5.17 Upper QG1 VAL 42 - QD PHE 60 2.99 14 0.16 0.35 * +++ ++ + +++++++ # peak 2587 # SUP 2.00 Upper HB VAL 42 - QG1 VAL 43 3.25 14 0.13 0.37 ++ + + +++++*++++ # peak 2593 # SUP 4.82 QG1 VAL 43 - HB3 LEU 73 # SUP 0.52 QG1 VAL 43 - HB3 ASP- 44 # SUP 3.62 Upper HB2 PHE 45 - QG2 THR 77 3.70 9 0.12 0.27 +*+ ++ + +++ # peak 2606 # SUP 2.27 Upper HB3 CYS 53 - HN ARG+ 54 4.07 9 0.07 0.19 *+ ++ + + + ++ # peak 2654 # SUP 5.07 Upper QB ALA 57 - HD3 PRO 58 3.14 18 0.15 0.24 ++++*++++ +++++++ ++ # peak 2713 # SUP 3.30 Upper QB ALA 120 - HN ALA 124 2.77 18 0.15 0.20 +++++ ++ *++++++++++ # peak 2751 # SUP 0.53 QB ALA 120 - HN LEU 123 # SUP 1.27 Upper HN ASP- 62 - HB2 LEU 63 4.16 19 0.23 0.39 +++++*++++++ +++++++ # peak 2771 # SUP 4.54 Upper HB3 LEU 63 - HZ PHE 72 3.92 6 0.15 0.52 +*+ + ++ # peak 2773 # SUP 3.25 Upper QG1 VAL 70 - HZ PHE 72 3.76 13 0.13 0.30 + ++++ +*++ ++++ # peak 2864 # SUP 2.02 QG1 VAL 70 - QD PHE 72 # SUP 2.87 Upper HA PHE 72 - HG LEU 73 3.43 20 0.33 0.46 +++++*++++++++++++++ # peak 2877 # SUP 2.51 Upper HB2 GLU- 79 - HN LEU 80 3.36 13 0.10 0.15 *+++ ++ + ++ ++++ # peak 2910 # SUP 5.20 Upper HA LEU 80 - QD2 LEU 80 2.71 11 0.13 0.43 +++ + + + ++ ++ * # peak 2916 # SUP 5.94 HA THR 23 - QD2 LEU 80 # SUP 3.52 Upper QD1 LEU 80 - HN LYS+ 81 3.34 7 0.07 0.24 + ++ ++ + * # peak 2919 # SUP 4.38 HN THR 23 - QD1 LEU 80 # SUP 0.75 Upper HA ILE 89 - HN ALA 91 3.89 6 0.08 0.30 + + + + *+ # peak 2960 # SUP 2.49 HD1 TRP 87 - HA ILE 89 # SUP 1.39 Upper HB ILE 89 - QD1 ILE 89 3.03 13 0.09 0.16 +++ + +* ++ +++++ # peak 2961 # SUP 5.31 QG2 VAL 83 - HB ILE 89 # SUP 1.24 Upper QG2 ILE 89 - QG GLN 90 3.58 12 0.14 0.27 +*+ + + + +++++ + # peak 2968 # SUP 5.49 QG2 ILE 89 - HG2 MET 92 # SUP 0.24 Upper QB ALA 84 - QG2 ILE 89 3.36 7 0.07 0.37 + + +*+ + + # peak 2970 # SUP 2.03 QB ALA 88 - QG2 ILE 89 # SUP 3.85 Upper HN TRP 87 - QD1 ILE 89 3.86 7 0.06 0.18 + + + * + + + # peak 2988 # SUP 2.48 HE3 TRP 87 - QD1 ILE 89 # SUP 2.13 Upper HN PHE 45 - HB THR 94 4.16 14 0.13 0.28 +*+ + ++ ++ +++++ + # peak 3027 # SUP 3.30 Upper QD1 LEU 63 - HB3 PHE 95 3.65 13 0.14 0.31 ++++ ++++ + +*++ # peak 3040 # SUP 0.91 Upper HB2 MET 96 - HN PHE 97 3.90 19 0.28 0.42 +++++++++++++++++* + # peak 3049 # SUP 6.07 Upper HA LEU 98 - HN ASP- 105 3.89 20 0.40 0.67 +++++++++++++++++*++ # peak 3077 # SUP 3.56 Upper HN VAL 41 - QB LEU 98 3.95 8 0.08 0.30 + * +++ + + + # peak 3083 # SUP 2.50 Upper HG2 LYS+ 99 - HG2 GLU- 100 3.31 6 0.08 0.20 * + ++ ++ # peak 3103 # SUP 5.17 Upper HN ILE 103 - HG12 ILE 103 3.33 7 0.06 0.20 + + * +++ + # peak 3120 # SUP 6.93 Upper HA LYS+ 102 - HB ILE 103 4.05 20 0.23 0.46 ++++*+++++++++++++++ # peak 3132 # SUP 4.77 Upper HN LEU 104 - QD1 LEU 104 3.88 14 0.12 0.19 ++ ++ ++ +*++++ ++ # peak 3140 # SUP 6.85 HN PHE 72 - QD1 LEU 73 # SUP 4.24 Upper QG1 VAL 107 - HA LEU 115 3.24 7 0.10 0.46 + ++ + + + * # peak 3186 # SUP 0.75 QG1 VAL 107 - HA GLU- 114 # SUP 0.98 Upper HG2 LYS+ 74 - HN VAL 75 3.80 6 0.10 0.46 ++ + + *+ # peak 3210 # SUP 5.66 Upper QB GLU- 114 - HN LEU 115 3.29 8 0.07 0.14 + ++++ + * + # peak 3236 # SUP 5.01 HN ASP- 113 - QB GLU- 114 # SUP 3.21 Upper HN LEU 115 - HG LEU 115 3.78 7 0.24 0.72 + +++ + * + # peak 3254 # SUP 7.36 Upper QE PHE 95 - QD1 LEU 115 3.08 16 0.20 0.40 ++++ +++++ +*++++ + # peak 3256 # SUP 1.50 Upper QE PHE 59 - QD2 LEU 115 2.85 7 0.22 0.70 + ++* + + + # peak 3259 # SUP 2.86 HN PHE 59 - QD2 LEU 115 # SUP 0.50 Upper HA SER 117 - QB ALA 120 3.16 11 0.11 0.18 + ++++ +++ * ++ # peak 3273 # SUP 1.58 Upper HA THR 118 - HB THR 118 2.91 20 0.14 0.15 +++++++++++++++++*++ # peak 3290 # SUP 3.13 Upper HA THR 118 - HB THR 118 2.80 20 0.21 0.22 ++++++++++*+++++++++ # peak 3295 # SUP 3.13 HB THR 118 - HA ILE 119 # SUP 4.85 Upper HN ILE 119 - QD1 ILE 119 3.62 15 0.20 0.38 ++++ *++++ ++++ ++ # peak 3327 # SUP 6.95 Upper HN LEU 80 - HB2 LEU 80 3.57 11 0.14 0.30 +*+ + + + ++ +++ # peak 3360 # SUP 6.50 Upper QD2 LEU 115 - HG3 GLN 116 3.79 14 0.11 0.20 + +*++ ++++ + ++++ # peak 3383 # SUP 7.14 Upper HB3 HIS 22 - HD2 HIS 22 3.62 11 0.10 0.19 + +++ ++*++++ # peak 57 # SUP 3.18 Upper HB3 TRP 27 - HD1 TRP 27 3.71 12 0.10 0.17 ++* + + ++ + + + ++ # peak 65 # SUP 4.09 Upper HD1 TRP 27 - QD2 LEU 80 3.40 16 0.15 0.31 +++ + + +++++++*+++ # peak 67 # SUP 3.37 Upper HD1 TRP 27 - QD2 LEU 31 3.75 13 0.15 0.35 + + ++ +++ +*+++ + # peak 68 # SUP 1.55 Upper QD PHE 45 - QD1 ILE 89 3.39 6 0.08 0.27 * + + + ++ # peak 83 # SUP 0.83 QD PHE 45 - QG2 VAL 83 # SUP 1.25 Upper QD PHE 45 - HB2 MET 96 4.34 20 0.24 0.37 +++++++++++++*++++++ # peak 96 # SUP 2.00 QD PHE 45 - HB3 ASP- 76 # SUP 1.01 Upper QD PHE 45 - HB THR 94 3.95 6 0.09 0.20 + * + + + + # peak 99 # SUP 2.96 Upper QD PHE 60 - QB ALA 64 3.36 9 0.10 0.33 *+++ + + ++ + # peak 139 # SUP 0.90 Upper QD PHE 97 - QG1 VAL 107 3.44 11 0.12 0.28 ++ + +++ ++ + + * # peak 144 # SUP 0.99 Upper QD PHE 97 - HB2 LEU 104 3.57 11 0.13 0.30 + ++ ++++ * +++ # peak 145 # SUP 3.30 Upper QD PHE 59 - HN LEU 115 4.15 20 0.78 0.92 +++++++++*++++++++++ # peak 148 # SUP 2.18 Upper QD PHE 59 - HA ILE 119 3.97 20 0.27 0.43 +++++++++++++*++++++ # peak 150 # SUP 1.50 QD PHE 59 - HA THR 118 # SUP 0.80 Upper QD1 LEU 67 - QD PHE 72 4.09 17 0.23 0.40 + +++*++ ++++++++++ # peak 186 # SUP 1.50 Upper QD PHE 72 - QD2 LEU 73 4.11 20 0.45 0.63 ++++++++++++*+++++++ # peak 187 # SUP 5.26 Upper HB VAL 70 - HZ PHE 72 3.96 7 0.06 0.18 + + ++ + +* # peak 201 # SUP 3.30 Upper HB3 LEU 63 - HZ PHE 72 3.61 6 0.08 0.31 +++ + *+ # peak 205 # SUP 3.25 QG1 VAL 70 - HZ PHE 72 # SUP 2.02 Upper QG2 THR 118 - HD2 HIS 122 2.85 17 0.14 0.20 +++++++++*+ ++++ ++ # peak 258 # SUP 1.30 Angle PSI ALA 20 113.00 151.00 12 6.32 9.66 + *+ +++ +++ +++ Angle PSI SER 37 344.00 16.00 7 4.70 7.26 + * ++ + + + Angle PSI LEU 67 82.00 150.00 6 4.08 7.34 + *+ + + + Angle PHI ILE 89 251.00 289.00 8 4.37 8.01 +++ + * ++ + Angle PHI ALA 91 215.00 281.00 7 4.32 13.07 + + + + + +* Angle PSI ALA 91 131.00 161.00 20 14.17 18.04 *+++++++++++++++++++ Angle PHI MET 92 230.00 272.00 20 14.41 18.34 +++++++++++++++++++* Angle PSI MET 92 101.00 153.00 13 12.02 24.18 +++ + ++ ++ +++*+ Angle PSI PRO 93 115.00 149.00 7 2.65 10.31 + + + + + +* Angle PSI ALA 120 308.00 328.00 6 3.76 6.71 + + + + *+ 174 violated distance constraints. 10 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 1.01 +/- 0.32 A (0.55..1.84 A) Average heavy atom RMSD to mean : 1.35 +/- 0.29 A (0.97..2.14 A)