Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 10.09 108 27.3 0.49 2 10.5 0.26 7 185.0 27.46 2 10.21 110 26.9 0.60 3 10.1 0.25 7 197.9 27.74 3 10.24 110 27.7 0.57 2 10.3 0.24 7 185.6 26.52 4 10.62 114 29.2 0.50 3 11.9 0.23 7 190.8 27.29 5 10.84 110 28.0 0.56 4 11.2 0.24 8 216.8 27.61 6 10.89 108 28.9 0.54 2 9.9 0.22 8 200.7 30.71 7 11.92 115 29.5 0.76 4 9.8 0.31 9 220.1 26.79 8 12.06 119 31.7 0.52 3 12.0 0.26 11 227.8 26.72 9 12.19 103 27.1 0.61 3 10.1 0.26 7 227.7 35.95 10 12.36 118 29.2 0.51 5 11.5 0.29 7 210.7 36.54 11 12.76 110 27.7 0.54 4 11.0 0.29 10 215.2 36.28 12 12.85 119 33.1 0.73 3 12.1 0.28 7 208.6 26.50 13 13.00 130 33.2 0.72 6 12.2 0.28 9 210.5 28.05 14 13.04 126 31.8 0.67 4 13.0 0.29 8 212.6 27.17 15 13.07 126 31.5 0.69 4 9.9 0.32 9 210.0 35.23 16 13.14 119 30.5 0.77 3 10.4 0.26 9 216.4 37.62 17 13.17 118 28.5 0.52 7 13.1 0.29 11 234.5 37.62 18 13.27 115 30.3 0.56 3 12.1 0.27 7 199.5 35.91 19 13.56 122 31.9 0.69 5 10.5 0.29 10 214.0 35.63 20 13.68 126 33.0 0.74 2 13.2 0.23 11 256.3 29.19 Ave 12.15 116 29.8 0.62 4 11.2 0.27 8 212.0 31.13 +/- 1.19 7 2.1 0.09 1 1.1 0.03 1 16.5 4.39 Min 10.09 103 26.9 0.49 2 9.8 0.22 7 185.0 26.50 Max 13.68 130 33.2 0.77 7 13.2 0.32 11 256.3 37.62 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 4.32 8 0.08 0.27 +*+ ++ + + + # peak 428 # SUP 1.86 Upper HN VAL 42 - HN LEU 71 4.42 8 0.09 0.28 * +++ + + ++ # peak 435 # SUP 2.33 Upper HA TRP 87 - HN ILE 89 4.19 20 0.21 0.31 ++++++++++++*+++++++ # peak 494 # SUP 0.86 HA ASP- 86 - HN ILE 89 # SUP 0.23 Upper HN ILE 103 - HN LEU 104 4.33 16 0.17 0.33 ++ + + *++++++ +++++ # peak 535 # SUP 6.61 Upper HN LYS+ 111 - HN LYS+ 112 3.98 20 0.33 0.40 *+++++++++++++++++++ # peak 556 # SUP 5.34 Upper HN LEU 123 - HG LEU 123 3.45 7 0.11 0.39 + * ++ ++ + # peak 596 # SUP 5.82 Upper QB ALA 120 - HN LYS+ 121 2.81 13 0.11 0.20 + + + *+ +++++ +++ # peak 610 # SUP 3.09 HN LYS+ 121 - HD2 LYS+ 121 # SUP 5.65 Upper HN LYS+ 121 - QD1 LEU 123 4.06 20 0.21 0.43 +++*++++++++++++++++ # peak 612 # SUP 2.19 Upper HG3 GLN 116 - HN SER 117 4.05 12 0.14 0.25 +++ + ++ +* ++++ # peak 617 # SUP 5.37 HG2 GLN 116 - HN SER 117 # SUP 5.67 Upper HN ILE 103 - HG13 ILE 103 3.85 19 0.20 0.33 +++++*+++++++ ++++++ # peak 635 # SUP 6.21 Upper HB2 LYS+ 99 - HN GLU- 100 4.35 6 0.08 0.17 + + * + ++ # peak 699 # SUP 5.61 Upper HB VAL 41 - HN LEU 98 3.94 10 0.11 0.28 ++ * + ++ ++++ # peak 708 # SUP 5.67 HN LEU 98 - HG12 ILE 103 # SUP 2.11 Upper HB3 MET 96 - HN PHE 97 4.24 17 0.15 0.28 ++*++++++++ +++ + ++ # peak 717 # SUP 6.07 Upper QG2 ILE 89 - HN THR 94 4.44 12 0.11 0.22 +++++*++ +++ + # peak 737 # SUP 0.75 Upper QB ALA 91 - HN MET 92 3.43 12 0.13 0.24 +++++*++ +++ + # peak 741 # SUP 3.55 Upper HA ILE 89 - HN GLN 90 2.90 7 0.18 0.55 +++ + ++* # peak 755 # SUP 6.38 Upper HN GLN 90 - HB3 GLN 90 3.49 7 0.13 0.54 ++* +++ + # peak 758 # SUP 5.59 Upper QD1 ILE 89 - HN GLN 90 4.30 12 0.12 0.26 +++++++* +++ + # peak 760 # SUP 5.82 Upper HN TRP 87 - QB ALA 88 4.37 6 0.07 0.20 + + + + + * # peak 773 # SUP 2.14 Upper QG2 VAL 43 - HN LEU 73 4.42 6 0.06 0.19 * ++ + ++ # peak 846 # SUP 2.00 Upper HG LEU 71 - HN PHE 72 4.10 15 0.21 0.38 +++++ ++++ + ++ + +* # peak 849 # SUP 0.02 HG13 ILE 19 - HN PHE 72 # SUP 0.02 QG2 THR 39 - HN PHE 72 # SUP 0.02 Upper HN LEU 67 - QD1 LEU 67 3.91 13 0.13 0.35 ++ ++ *++ ++ ++++ # peak 878 # SUP 4.32 Upper HG LEU 63 - HN ALA 64 4.53 17 0.20 0.55 ++++++++++++ +++ +* # peak 896 # SUP 6.89 Upper HN ILE 56 - QG1 ILE 56 3.87 20 0.23 0.25 +++++++++++++*++++++ # peak 937 # SUP 5.31 Upper HN ARG+ 54 - HB2 ARG+ 54 3.21 17 0.12 0.17 *+ ++++ +++ ++++++++ # peak 944 # SUP 6.42 Upper HN CYS 50 - HN CYS 53 4.66 15 0.25 0.76 + ++ * +++++ ++++++ # peak 973 # SUP 0.85 Upper HG2 GLN 30 - HN LEU 31 4.27 8 0.07 0.20 + + + + + *+ + # peak 996 # SUP 7.17 HB3 ASN 28 - HN LEU 31 # SUP 1.52 Upper QD1 LEU 40 - HN VAL 42 4.43 11 0.10 0.24 + ++* + +++++ + # peak 1021 # SUP 0.93 Upper HN LEU 40 - QD2 LEU 40 4.15 8 0.06 0.15 + + * + + +++ # peak 1040 # SUP 5.14 Upper HN GLN 30 - HG LEU 31 4.14 6 0.13 0.65 + + + ++ * # peak 1080 # SUP 5.91 HN GLN 30 - QD2 LEU 73 # SUP 0.73 Upper HB3 GLU- 29 - HN GLN 30 3.37 6 0.07 0.23 *+ + + + + # peak 1083 # SUP 4.72 HG3 GLU- 29 - HN GLN 30 # SUP 5.78 Upper HN ASN 28 - HG3 GLU- 29 4.53 6 0.08 0.25 + + * + + + # peak 1127 # SUP 4.12 HB2 GLU- 25 - HN ASN 28 # SUP 0.98 Upper HE1 TRP 27 - QD2 LEU 31 3.80 13 0.11 0.21 + +++++ +*++ +++ # peak 1140 # SUP 1.68 HE1 TRP 27 - QG2 VAL 43 # SUP 0.87 Upper HN CYS 21 - QD2 LEU 73 4.34 20 0.28 0.40 *+++++++++++++++++++ # peak 1169 # SUP 0.97 QD1 ILE 19 - HN CYS 21 # SUP 0.86 Upper HN ILE 119 - QB ALA 120 3.85 17 0.16 0.24 +++++++*+++ + ++++ + # peak 1183 # SUP 3.77 HG LEU 115 - HN ILE 119 # SUP 1.29 HB3 LEU 115 - HN ILE 119 # SUP 0.88 Upper QG2 VAL 18 - HN ILE 19 3.47 7 0.07 0.22 *+++ + ++ # peak 1191 # SUP 4.83 HN ILE 19 - QD1 ILE 19 # SUP 5.41 HN ILE 19 - QD2 LEU 73 # SUP 1.50 Upper HN GLN 17 - HN VAL 18 4.17 20 0.24 0.27 ++++++*+++++++++++++ # peak 1195 # SUP 5.66 Upper HN ASP- 44 - HN LEU 73 4.14 6 0.04 0.15 ++ * ++ + # peak 1206 # SUP 3.42 Upper QG2 ILE 89 - HN ALA 91 3.53 12 0.16 0.30 +++++++* +++ + # peak 1231 # SUP 2.99 Upper HN LYS+ 81 - QB ALA 84 4.07 20 0.28 0.40 +++++++*++++++++++++ # peak 1233 # SUP 0.75 Upper HB ILE 19 - HN LYS+ 74 4.48 8 0.08 0.33 ++ + * +++ + # peak 1241 # SUP 2.61 Upper QD1 LEU 73 - HN LYS+ 74 4.48 10 0.13 0.39 +++ +++ ++* + # peak 1242 # SUP 5.61 Upper HB3 PHE 59 - HN PHE 60 3.60 10 0.14 0.34 * + ++++++ ++ # peak 1275 # SUP 4.01 Upper HN ALA 34 - QG1 VAL 41 4.36 6 0.06 0.30 +* + ++ + # peak 1314 # SUP 0.75 HG LEU 31 - HN ALA 34 # SUP 1.03 Upper HA VAL 18 - QG2 VAL 18 2.99 11 0.10 0.21 ++ ++ * + +++++ # peak 72 # SUP 4.15 Upper HA ILE 19 - QD1 ILE 19 2.87 8 0.09 0.22 +++ + + ++* # peak 89 # SUP 4.77 QG2 VAL 18 - HA ILE 19 # SUP 4.93 Upper HB ILE 19 - QD1 ILE 19 2.74 20 0.31 0.39 ++++++*+++++++++++++ # peak 94 # SUP 4.04 Upper HA VAL 24 - QG1 VAL 24 2.92 9 0.12 0.29 + + ++ ++ + +* # peak 137 # SUP 3.42 Upper HA GLU- 25 - HG3 GLU- 25 3.17 20 0.23 0.38 +++++++++++*++++++++ # peak 144 # SUP 3.72 Upper HB2 GLU- 25 - HG3 GLU- 25 2.55 13 0.15 0.23 +++ + +++++ ++ *+ # peak 161 # SUP 3.74 Upper HA GLU- 29 - HB2 GLU- 29 2.70 19 0.28 0.33 ++*++++++ ++++++++++ # peak 193 # SUP 4.76 Upper HA LEU 31 - HB2 LEU 31 2.89 19 0.12 0.13 +++++++++++++ +++*++ # peak 225 # SUP 6.00 Upper HA LEU 31 - HG LEU 31 3.35 16 0.17 0.28 + +++++* ++++ +++++ # peak 227 # SUP 5.96 Upper HA LEU 31 - QD1 LEU 31 3.33 12 0.14 0.29 ++++++++ + + +* # peak 228 # SUP 4.85 Upper HA LYS+ 38 - HG3 LYS+ 38 3.30 9 0.09 0.22 + +++ +*++ + # peak 351 # SUP 6.35 Upper HA LYS+ 38 - QD LYS+ 38 3.66 11 0.09 0.25 + + ++ +*++++ + # peak 352 # SUP 5.75 Upper HA ARG+ 54 - HB2 ARG+ 54 2.65 18 0.17 0.22 ++ ++++*+++ ++++++++ # peak 539 # SUP 4.90 Upper HB3 LEU 71 - QD1 LEU 71 3.09 7 0.06 0.12 + + + + + +* # peak 810 # SUP 3.63 Upper HA LEU 73 - QD1 LEU 73 3.89 8 0.05 0.15 +*+++ + ++ # peak 830 # SUP 5.00 Upper HA LEU 73 - QD2 LEU 73 2.91 8 0.21 0.53 ++*++ + ++ # peak 831 # SUP 5.90 Upper HA LYS+ 74 - QE LYS+ 74 2.79 10 0.12 0.38 + ++*+ + ++ + + # peak 857 # SUP 4.93 Upper HB2 LYS+ 74 - HG2 LYS+ 74 2.83 10 0.10 0.23 + ++ ++ ++ +* + # peak 865 # SUP 5.85 Upper HB2 LYS+ 74 - QE LYS+ 74 3.15 7 0.11 0.60 +* + + + ++ # peak 883 # SUP 4.62 Upper HA LYS+ 99 - HG3 LYS+ 99 3.23 9 0.08 0.23 +*++ ++ ++ + # peak 1160 # SUP 6.44 Upper HA GLU- 100 - HG2 GLU- 100 3.03 9 0.08 0.26 ++ +++* + ++ # peak 1197 # SUP 4.73 Upper HB2 GLU- 100 - HG2 GLU- 100 2.81 20 0.18 0.24 ++++++++++++++++*+++ # peak 1207 # SUP 3.25 Upper HA LYS+ 102 - QD LYS+ 102 3.51 6 0.05 0.20 + * + ++ + # peak 1218 # SUP 5.05 Upper HA LEU 104 - QD1 LEU 104 3.45 14 0.15 0.33 ++ + +++ ++ ++ ++*+ # peak 1270 # SUP 5.31 Upper HA LYS+ 111 - HD3 LYS+ 111 4.04 6 0.09 0.13 + + + + + * # peak 1375 # SUP 6.21 Upper HB2 LYS+ 111 - HD2 LYS+ 111 3.06 6 0.15 0.49 * + + + + + # peak 1399 # SUP 6.62 Upper HG3 LYS+ 111 - HD2 LYS+ 111 2.67 14 0.12 0.18 +++++ ++++ +* + + + # peak 1401 # SUP 5.40 Upper HG3 LYS+ 111 - HD3 LYS+ 111 2.90 6 0.05 0.12 + + + + + * # peak 1408 # SUP 5.40 Upper HB2 LYS+ 111 - QE LYS+ 111 3.54 14 0.10 0.15 +++*+ ++++ ++ + + + # peak 1413 # SUP 6.06 Upper HG2 LYS+ 111 - QE LYS+ 111 3.11 6 0.05 0.19 + + + + + * # peak 1414 # SUP 5.62 Upper HA LYS+ 112 - HG3 LYS+ 112 3.44 7 0.07 0.22 +++ +* ++ # peak 1422 # SUP 5.76 Upper HA LEU 115 - QD1 LEU 115 3.82 15 0.17 0.24 +++++* ++++ + +++ + # peak 1460 # SUP 6.27 Upper HA GLN 116 - HB2 GLN 116 2.87 20 0.17 0.18 +++++++++++++++*++++ # peak 1483 # SUP 5.00 Upper HA ILE 119 - QD1 ILE 119 3.25 13 0.21 0.49 + *++++++++ +++ # peak 1502 # SUP 5.87 Upper QG2 ILE 119 - HG12 ILE 119 2.97 20 0.18 0.27 ++++++++++++++++++*+ # peak 1517 # SUP 6.09 Upper HB2 LEU 123 - HG LEU 123 2.77 6 0.05 0.19 + + ++ + * # peak 1585 # SUP 5.33 Upper HB2 LEU 123 - QD2 LEU 123 2.96 12 0.12 0.21 ++ + ++++ *++++ # peak 1587 # SUP 4.89 Upper HB3 LEU 123 - HG LEU 123 2.83 9 0.08 0.18 ++ * ++ ++ ++ # peak 1596 # SUP 5.18 Upper HB3 MET 92 - HB3 PRO 93 3.36 15 0.18 0.37 +++ + + *+++ ++++++ # peak 2257 # SUP 1.81 QG1 ILE 56 - HB3 PRO 93 # SUP 0.02 Upper QG2 VAL 18 - HA ALA 61 2.85 7 0.08 0.24 +++ + *+ + # peak 2315 # SUP 0.99 Upper QG1 VAL 18 - QD PHE 60 3.04 9 0.11 0.33 * ++++++ ++ # peak 2317 # SUP 0.75 Upper HN VAL 18 - QG1 VAL 18 3.55 10 0.10 0.21 + +++++* +++ # peak 2318 # SUP 5.49 Upper HN ILE 19 - HG13 ILE 19 3.69 17 0.15 0.28 ++++++++++++*+ + ++ # peak 2342 # SUP 5.84 Upper QD1 ILE 19 - HE22 GLN 30 4.10 6 0.07 0.20 + + ++ + * # peak 2345 # SUP 2.14 Upper HA SER 82 - HN SER 85 3.63 11 0.11 0.22 + ++++ + ++ ++ * # peak 2403 # SUP 1.69 Upper HA ASN 28 - HN GLN 30 3.91 13 0.12 0.22 +++ + + +++ ++ +*+ # peak 2433 # SUP 4.60 Upper HG2 GLN 30 - HE21 GLN 30 3.55 8 0.12 0.57 + * + + ++ ++ # peak 2451 # SUP 4.47 Upper HG3 GLN 30 - HE21 GLN 30 3.71 8 0.14 0.44 + + + * ++ ++ # peak 2452 # SUP 3.64 Upper HB3 GLN 30 - HG LEU 31 3.60 7 0.08 0.25 +*+++ + + # peak 2454 # SUP 5.80 HB3 GLN 30 - QD2 LEU 73 # SUP 0.75 Upper HE22 GLN 30 - QD2 LEU 31 3.75 17 0.17 0.34 +++++++*++++++ +++ # peak 2477 # SUP 3.21 Upper QG2 ILE 56 - HA ALA 110 3.30 15 0.17 0.33 ++ ++ + +++ +++*+++ # peak 2494 # SUP 0.73 HA PHE 55 - QG2 ILE 56 # SUP 3.53 Upper HB THR 39 - HN LEU 40 3.80 7 0.09 0.34 ++ ++ + + * # peak 2536 # SUP 3.98 Upper HA LEU 40 - QD1 LEU 40 3.71 16 0.21 0.35 + +++*++++ ++++++ + # peak 2544 # SUP 4.65 Upper QD1 LEU 40 - HB3 HIS 122 3.71 19 0.23 0.38 ++++*++++++++++++++ # peak 2545 # SUP 0.75 Upper HG LEU 40 - QG2 VAL 70 3.40 9 0.13 0.47 +++ +++ + * + # peak 2556 # SUP 3.48 Upper QD2 LEU 40 - QG2 VAL 70 3.18 8 0.08 0.19 + + + + +*+ + # peak 2558 # SUP 4.49 Upper QG2 VAL 42 - HN VAL 43 3.81 10 0.11 0.26 + ++* + +++++ # peak 2585 # SUP 5.16 Upper HB2 PRO 52 - QB PHE 55 3.95 8 0.09 0.35 ++ * + + + + + # peak 2631 # SUP 0.75 HB2 PRO 52 - HB3 CYS 53 # SUP 4.32 Upper HB3 CYS 53 - HN ARG+ 54 4.07 6 0.06 0.17 +*+ + + + # peak 2654 # SUP 5.07 Upper HB ILE 56 - QE PHE 95 4.13 15 0.15 0.29 ++++++++ +++* ++ + # peak 2683 # SUP 0.75 QD PHE 55 - HB ILE 56 # SUP 2.75 Upper QG2 ILE 56 - QD1 ILE 56 3.11 7 0.09 0.14 ++ + * +++ # peak 2686 # SUP 3.90 Upper QD1 ILE 56 - HN ALA 57 3.76 19 0.18 0.29 + ++++++++++++++*+++ # peak 2694 # SUP 0.02 QD1 ILE 56 - HE21 GLN 116 # SUP 0.02 Upper HN ILE 56 - QD1 ILE 56 3.46 13 0.12 0.21 + +++ ++ + +* +++ + # peak 2695 # SUP 4.58 Upper QB ALA 57 - HD3 PRO 58 3.14 15 0.14 0.25 +++ + *+ +++++++++ # peak 2713 # SUP 3.30 Upper HN ASP- 62 - HB2 LEU 63 4.15 17 0.19 0.31 *+++++++++++++++ + # peak 2771 # SUP 4.54 Upper HN LEU 63 - HG LEU 63 3.51 7 0.13 0.46 + + + +++* # peak 2775 # SUP 7.50 Upper QB ALA 61 - QB ALA 64 3.80 10 0.12 0.29 +++++++ ++ * # peak 2787 # SUP 1.20 QB ALA 64 - HB3 LEU 67 # SUP 1.27 QB ALA 64 - QG LYS+ 66 # SUP 1.19 QB ALA 64 - HG LEU 67 # SUP 1.37 QB ALA 64 - HG LEU 73 # SUP 1.89 Upper HB VAL 24 - HN GLU- 25 3.39 6 0.06 0.25 + * ++ + + # peak 2834 # SUP 5.85 HB2 PRO 68 - HN ASN 69 # SUP 5.85 Upper QG1 VAL 70 - HZ PHE 72 3.76 17 0.20 0.41 +++++ +*+ +++++++++ # peak 2864 # SUP 2.54 QG1 VAL 70 - QD PHE 72 # SUP 3.39 Upper HA PHE 72 - HG LEU 73 3.43 17 0.15 0.24 +++++ +++++++*++++ # peak 2877 # SUP 2.51 Upper HB3 PHE 72 - QD2 LEU 73 3.50 7 0.06 0.20 ++ + + *+ + # peak 2880 # SUP 5.63 QG2 VAL 18 - HB3 PHE 72 # SUP 0.75 Upper QD2 LEU 73 - HN LYS+ 74 3.88 15 0.21 0.40 ++++*+++++++ + ++ # peak 2897 # SUP 6.06 Upper QB ALA 84 - HG13 ILE 89 3.73 13 0.20 0.39 ++++++++ ++* + + # peak 2937 # SUP 3.37 Upper HA TRP 87 - HE3 TRP 87 3.06 7 0.08 0.21 +++ + *+ + # peak 2949 # SUP 3.31 Upper HA ILE 89 - HN ALA 91 3.88 12 0.29 0.56 ++++*+++ +++ + # peak 2960 # SUP 2.49 Upper HB ILE 89 - QD1 ILE 89 3.03 20 0.14 0.16 ++++++++++++++++*+++ # peak 2961 # SUP 5.31 Upper QG2 ILE 89 - QG GLN 90 3.58 9 0.14 0.77 +++ +*++++ # peak 2968 # SUP 5.49 QG2 ILE 89 - HG2 MET 92 # SUP 0.24 Upper QB ALA 84 - QG2 ILE 89 3.36 17 0.15 0.27 + ++++++++ ++++ +*++ # peak 2970 # SUP 1.63 QB ALA 88 - QG2 ILE 89 # SUP 3.81 Upper QG2 ILE 89 - HB THR 94 3.28 8 0.14 0.42 +++ ++++* # peak 3022 # SUP 2.00 Upper QD1 LEU 63 - HB3 PHE 95 3.65 13 0.14 0.32 +++++ + +*+ ++++ # peak 3040 # SUP 0.98 Upper QD1 ILE 89 - QG2 THR 94 3.07 7 0.10 0.23 +*+ ++ ++ # peak 3044 # SUP 0.75 Upper HB2 MET 96 - HN PHE 97 3.90 6 0.07 0.26 *+ ++++ # peak 3049 # SUP 6.07 Upper HB VAL 41 - QB LEU 98 2.86 6 0.06 0.37 ++* + ++ # peak 3081 # SUP 4.22 QB LEU 98 - HG12 ILE 103 # SUP 3.69 Upper HG2 LYS+ 99 - HG2 GLU- 100 3.31 13 0.10 0.17 ++ +*++ ++ ++ ++ + # peak 3103 # SUP 5.17 Upper HN LYS+ 102 - HG2 LYS+ 102 3.86 8 0.08 0.26 +* + ++++ + # peak 3110 # SUP 4.40 Upper HA LYS+ 102 - HB ILE 103 4.05 20 0.29 0.50 ++++++++++*+++++++++ # peak 3132 # SUP 4.77 Upper HN LEU 104 - QD1 LEU 104 3.87 13 0.12 0.21 ++ ++*++ ++ ++ + + # peak 3140 # SUP 6.87 HN PHE 72 - QD1 LEU 73 # SUP 4.27 Upper HG2 LYS+ 74 - HN VAL 75 3.79 10 0.10 0.34 ++ +++ + ++ * + # peak 3210 # SUP 5.63 Upper QB GLU- 114 - HN LEU 115 3.29 16 0.14 0.20 +++++ +++++ * +++ ++ # peak 3236 # SUP 5.08 Upper QG1 VAL 107 - QG GLU- 114 3.18 20 0.16 0.26 +++++++++++++++*++++ # peak 3239 # SUP 0.63 Upper QD2 LEU 115 - HB2 GLN 116 3.89 18 0.18 0.24 ++++++ *++++++++++ + # peak 3265 # SUP 5.64 Upper HA SER 117 - QB ALA 120 3.16 8 0.09 0.18 + + ++ +*+ + # peak 3273 # SUP 1.61 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 0.21 +*++++++++++++++++++ # peak 3295 # SUP 3.13 HB THR 118 - HA ILE 119 # SUP 4.98 Upper HN ILE 119 - QD1 ILE 119 3.62 16 0.15 0.21 +++*++ + ++++++++ + # peak 3327 # SUP 6.93 Upper QD PHE 45 - HB2 MET 96 4.42 9 0.09 0.32 + +++ ++*++ # peak 96 # SUP 2.00 QD PHE 45 - HB3 ASP- 76 # SUP 1.01 Upper QD PHE 60 - QB ALA 64 3.42 9 0.11 0.25 +*+ + +++ + + # peak 139 # SUP 1.80 Upper QD PHE 97 - QG1 VAL 107 3.50 13 0.12 0.19 +++ + ++++++ +* + # peak 144 # SUP 0.99 Upper QD PHE 97 - HB2 LEU 104 3.64 7 0.10 0.25 * + +++ ++ # peak 145 # SUP 3.30 Upper QD PHE 59 - HA ILE 119 4.04 20 0.34 0.49 +++++++++++++*++++++ # peak 150 # SUP 1.50 Upper QD1 LEU 67 - QD PHE 72 4.17 19 0.20 0.43 ++++++*++++++++++++ # peak 186 # SUP 1.50 Upper QD PHE 72 - QD2 LEU 73 4.19 15 0.18 0.34 +++++ +++++++++* # peak 187 # SUP 5.30 Upper QD1 LEU 31 - HH2 TRP 87 4.26 7 0.09 0.17 + +* + + + + # peak 216 # SUP 0.75 Upper HB2 LYS+ 121 - HD2 HIS 122 3.99 6 0.05 0.20 ++ + + * + # peak 253 # SUP 5.62 HD2 HIS 122 - HB2 LEU 123 # SUP 4.59 Upper HB3 LYS+ 121 - HD2 HIS 122 4.08 7 0.06 0.15 + ++ ++*+ # peak 254 # SUP 4.79 HD2 LYS+ 121 - HD2 HIS 122 # SUP 5.26 Upper HD2 HIS 122 - QD1 LEU 123 4.15 6 0.07 0.25 + *+ + + + # peak 257 # SUP 4.52 HD2 HIS 122 - QD2 LEU 123 # SUP 3.98 Upper QG2 THR 118 - HD2 HIS 122 2.91 16 0.16 0.23 +++ +++++++ +* ++++ # peak 258 # SUP 0.98 Angle PSI THR 39 117.00 143.00 14 5.68 8.21 ++++ + ++ * ++++++ Angle PHI LEU 40 256.00 292.00 12 5.04 6.91 + ++ ++*++ +++ + Angle PSI PRO 52 313.00 329.00 13 6.20 9.49 + ++ +++ * ++++ ++ Angle PSI VAL 70 114.00 134.00 7 4.29 8.29 ++ *+ + ++ Angle PHI ALA 91 230.00 276.00 14 12.19 18.84 ++++++*+ ++++ + + Angle PSI ALA 91 120.00 154.00 20 29.80 35.23 ++++++++++++++*+++++ Angle PHI MET 92 226.00 270.00 20 28.78 37.62 ++++++++++++++++*+++ Angle PSI MET 92 103.00 165.00 8 6.57 19.66 +++ *++++ Angle PSI PRO 93 128.00 154.00 13 6.17 8.79 +++++*++ ++++ + Angle PSI ALA 120 308.00 328.00 18 7.21 10.68 ++++++ *+++++++ ++++ 151 violated distance constraints. 10 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 0.97 +/- 0.22 A (0.66..1.64 A) Average heavy atom RMSD to mean : 1.30 +/- 0.19 A (1.01..1.89 A)