Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 17.76 79 26.4 0.81 16 18.2 0.44 15 181.4 26.84 2 17.79 74 25.5 0.82 14 16.2 0.34 21 234.2 26.55 3 18.08 84 27.5 0.81 16 18.0 0.46 11 168.5 28.73 4 18.11 80 25.9 1.00 13 17.4 0.41 15 194.2 29.10 5 18.16 80 26.4 0.82 16 17.1 0.41 17 201.9 27.17 6 18.18 89 28.6 0.85 13 16.8 0.39 16 181.3 27.54 7 18.21 92 27.6 0.74 15 18.8 0.33 17 224.1 23.75 8 18.37 84 27.1 0.84 16 17.4 0.43 18 210.7 30.44 9 18.59 89 27.0 0.86 15 17.5 0.40 16 214.0 30.49 10 18.71 80 27.0 0.74 14 19.1 0.45 16 188.8 27.20 11 18.76 87 27.3 0.83 18 17.2 0.46 17 202.8 29.37 12 18.89 84 28.1 0.74 13 17.8 0.49 16 203.7 30.00 13 18.89 84 29.0 0.73 13 17.6 0.40 16 222.5 26.99 14 19.02 87 27.8 0.87 13 17.9 0.40 15 212.8 31.01 15 19.04 85 28.0 0.86 22 19.7 0.37 13 185.4 25.34 16 19.15 80 26.1 1.14 19 19.2 0.44 15 204.7 32.36 17 19.27 92 28.7 0.91 18 19.7 0.44 12 179.9 30.08 18 19.27 84 27.0 0.84 15 18.8 0.41 15 217.9 34.09 19 19.30 75 26.6 0.76 27 20.1 0.37 17 190.2 28.48 20 19.32 91 28.3 0.88 22 18.1 0.44 13 196.0 30.03 Ave 18.64 84 27.3 0.84 16 18.1 0.41 16 200.7 28.78 +/- 0.51 5 1.0 0.09 4 1.0 0.04 2 16.8 2.37 Min 17.76 74 25.5 0.73 13 16.2 0.33 11 168.5 23.75 Max 19.32 92 29.0 1.14 27 20.1 0.49 21 234.2 34.09 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 ALA 39 - HG2 ARG+ 78 3.35 7 0.13 0.57 + + + +* + + # peak 35 # SUP 0.99 HN ALA 39 - HG2 LYS+ 77 # SUP 1.18 Upper HA ARG+ 94 - HN ALA 95 3.41 7 0.05 0.21 + ++ + + * + # peak 55 # SUP 2.33 Upper HN ASP- 36 - HD2 LYS+ 77 4.78 7 0.08 0.34 + ++ * ++ + # peak 94 # SUP 1.57 Upper HN ASP- 36 - HB3 PRO 37 4.41 19 0.52 0.82 +++++*++++++++ +++++ # peak 95 # SUP 3.04 Upper HN ASP- 74 - HG3 LYS+ 76 4.90 10 0.09 0.22 ++ ++ ++ + +* + # peak 310 # SUP 2.14 HN ASP- 74 - HD3 LYS+ 76 # SUP 1.62 Upper HG3 PRO 46 - HN PHE 60 4.46 8 0.13 0.38 ++++ + + + * # peak 325 # SUP 1.13 HN PHE 60 - HB ILE 61 # SUP 5.44 Upper HN LEU 54 - HG2 LYS+ 67 4.85 12 0.18 0.39 + +++++ ++* + + + # peak 400 # SUP 1.42 HB2 ARG+ 52 - HN LEU 54 # SUP 1.60 Upper HG3 ARG+ 71 - HN LYS+ 73 4.62 20 0.56 0.70 +++++++++*++++++++++ # peak 407 # SUP 1.76 HN LYS+ 73 - HB3 LYS+ 77 # SUP 0.97 Upper HN LEU 50 - HN HIS 51 3.98 8 0.15 0.64 + + + ++* ++ # peak 429 # SUP 6.50 Upper HN HIS 51 - HB2 PHE 60 5.39 10 0.10 0.32 +++ ++ + + +*+ # peak 441 # SUP 2.33 Upper QD2 LEU 54 - HN ALA 57 4.82 12 0.20 0.72 +* + +++ +++ + + + # peak 476 # SUP 0.99 Upper HN HIS 69 - HB3 PHE 70 4.82 20 0.19 0.30 +++++++++++++++*++++ # peak 491 # SUP 5.56 Upper HN HIS 75 - HB3 LYS+ 77 3.72 19 0.21 0.31 +*+++ ++++++++++++++ # peak 519 # SUP 5.40 HN HIS 75 - HB3 LYS+ 76 # SUP 5.29 Upper HN HIS 75 - HG2 LYS+ 77 5.02 15 0.21 0.68 ++ ++++ +++++ ++*+ # peak 530 # SUP 2.31 HN HIS 75 - HG2 ARG+ 78 # SUP 0.67 Upper HG3 ARG+ 78 - HN LYS+ 80 3.98 20 0.61 0.84 +++++++*++++++++++++ # peak 551 # SUP 3.60 Upper QD1 LEU 54 - HN LYS+ 67 4.62 9 0.15 0.39 + * +++ + + + + # peak 567 # SUP 0.75 Upper HN LEU 79 - HG2 LYS+ 80 3.94 15 0.28 0.72 ++++++++* + + ++++ # peak 588 # SUP 5.70 HN LEU 79 - HD2 LYS+ 80 # SUP 5.34 HN LEU 79 - HG3 LYS+ 80 # SUP 5.96 HG2 LYS+ 76 - HN LEU 79 # SUP 1.30 Upper HN SER 72 - HG3 LYS+ 73 4.96 15 0.18 0.43 ++*+++++ ++ +++ + + # peak 628 # SUP 2.97 HN SER 72 - HG3 LYS+ 76 # SUP 2.33 HN SER 72 - HD2 LYS+ 76 # SUP 1.44 Upper HN HIS 69 - HN SER 72 5.50 16 0.23 0.43 *++ ++++ +++ ++ ++++ # peak 632 # SUP 1.98 Upper HN ARG+ 71 - HD3 ARG+ 71 4.80 11 0.10 0.27 + ++++ * +++ + + # peak 647 # SUP 5.12 Upper HN GLY 48 - HA1 GLY 49 4.46 6 0.07 0.29 + + + + + * # peak 694 # SUP 3.15 Upper HN ARG+ 52 - HN CYS 53 4.15 20 0.28 0.33 ++++++++++++++*+++++ # peak 741 # SUP 4.52 Upper HN CYS 53 - HB2 LEU 79 4.29 8 0.13 0.56 * +++ ++ + + # peak 755 # SUP 4.25 HN CYS 53 - QB ALA 55 # SUP 1.52 Upper HN CYS 53 - HN ARG+ 58 4.52 20 0.60 0.84 +++++++++++++++++*++ # peak 757 # SUP 1.50 Upper HN CYS 53 - QE PHE 60 4.45 15 0.15 0.29 + ++*+++++++++ + + # peak 758 # SUP 3.59 Upper HN CYS 53 - HG LEU 66 4.72 16 0.16 0.28 ++ +++++ +*++++ +++ # peak 761 # SUP 3.30 Upper HN ARG+ 78 - HG3 ARG+ 78 3.88 17 0.30 0.45 +++++++*+++ ++ +++ + # peak 767 # SUP 7.83 Upper HN LEU 45 - HD2 PRO 46 4.70 12 0.13 0.28 ++ ++ + ++++++ * # peak 786 # SUP 6.26 Upper HA PRO 43 - HN LEU 45 4.81 9 0.10 0.36 + + + + + +*++ # peak 789 # SUP 2.28 Upper HN TYR 59 - HB2 PHE 60 4.86 20 0.72 0.91 ++++++++++++++++*+++ # peak 821 # SUP 5.93 Upper HN ASP- 44 - HG LEU 45 4.89 19 0.37 0.76 +++++++++++++++++ *+ # peak 844 # SUP 3.78 Upper HN GLY 49 - HB3 LEU 50 4.80 13 0.19 0.53 + + + ++++ ++ *+++ # peak 865 # SUP 5.04 Upper HA PRO 46 - HN GLY 49 5.22 20 0.50 1.14 +++++++++++++++*++++ # peak 871 # SUP 2.05 Upper HN PHE 41 - HG3 ARG+ 78 4.42 10 0.15 0.37 + *+ ++ + ++ + + # peak 934 # SUP 2.29 HG2 PRO 37 - HN PHE 41 # SUP 0.08 Upper HN VAL 113 - HA SER 114 3.59 20 0.21 0.26 +++*++++++++++++++++ # peak 978 # SUP 2.89 Upper HN HIS 69 - HZ PHE 70 5.02 20 0.49 0.72 ++++++*+++++++++++++ # peak 1234 # SUP 4.15 Upper HN PHE 41 - HB2 ASP- 42 5.45 13 0.25 0.68 +*++++++++ + ++ # peak 1511 # SUP 0.02 HB3 ASP- 36 - HN PHE 41 # SUP 0.02 Upper QD2 LEU 54 - HN LEU 66 4.56 9 0.29 0.85 + ++ * ++ + + + # peak 1518 # SUP 4.37 Upper HA LYS+ 80 - HD3 LYS+ 80 4.33 8 0.11 0.36 + +* + ++ + + # peak 218 # SUP 5.63 Upper HA ARG+ 106 - HG3 ARG+ 106 3.26 10 0.14 0.33 * + + + ++ + + + + # peak 305 # SUP 4.62 Upper QD1 LEU 54 - HB3 LEU 66 3.42 9 0.23 0.57 + + +++ + * + + # peak 522 # SUP 6.76 Upper HB3 ARG+ 106 - HG3 ARG+ 106 2.50 20 0.32 0.47 ++*+++++++++++++++++ # peak 673 # SUP 4.62 Upper HB3 ARG+ 94 - HG3 ARG+ 94 2.40 9 0.07 0.27 + + + ++ + * + + # peak 684 # SUP 2.31 Upper HA LYS+ 80 - HD3 LYS+ 80 4.01 6 0.08 0.31 + + + + * + # peak 729 # SUP 5.63 HD3 LYS+ 80 - HA GLN 81 # SUP 3.68 HA ARG+ 78 - HD3 LYS+ 80 # SUP 0.83 Upper HG3 PRO 118 - HG3 GLU- 119 2.46 17 0.19 0.24 + +++ +++++++++++*+ # peak 763 # SUP 2.56 Upper HG LEU 45 - HB2 TYR 59 5.11 13 0.20 0.55 + + ++ + +++ ++ *++ # peak 822 # SUP 0.59 HG LEU 45 - HB2 PHE 60 # SUP 0.59 Upper QD2 LEU 54 - HG2 LYS+ 67 3.01 6 0.07 0.33 + * + ++ + # peak 907 # SUP 3.30 Upper HB2 ARG+ 52 - HB2 LEU 79 3.32 17 0.27 0.71 +++*+++ ++ ++++++++ # peak 1201 # SUP 5.81 Upper HG LEU 45 - QD2 LEU 50 3.95 7 0.09 0.37 + + + *+ + + # peak 1260 # SUP 3.98 Upper HA LEU 54 - HB3 LEU 66 3.89 20 0.43 0.68 *+++++++++++++++++++ # peak 1346 # SUP 6.27 Upper HA LEU 54 - HB3 LEU 66 3.38 20 0.47 0.81 ++++++++++++++*+++++ # peak 1349 # SUP 6.27 HA GLU- 93 - HB3 ARG+ 94 # SUP 2.92 Upper HA ARG+ 106 - HB3 LEU 107 3.55 20 0.38 0.51 +++*++++++++++++++++ # peak 1361 # SUP 4.15 Upper HA SER 72 - HB3 SER 72 2.51 20 0.21 0.32 +++++++*++++++++++++ # peak 1431 # SUP 2.61 HA ARG+ 71 - HA SER 72 # SUP 3.01 Upper HA ARG+ 78 - HD2 ARG+ 78 4.13 12 0.19 0.83 +++++ +++* + + + # peak 1459 # SUP 5.64 Upper HA ARG+ 78 - HD3 ARG+ 78 4.22 15 0.31 0.82 +++*+ +++++++ + + + # peak 1460 # SUP 6.21 Upper HA PHE 70 - HG3 ARG+ 71 4.81 15 0.23 0.46 + ++++++ +*+++++ + # peak 1504 # SUP 4.45 HB3 LEU 66 - HA PHE 70 # SUP 1.64 Upper HB3 LYS+ 67 - HB3 PHE 70 4.80 20 0.24 0.35 +++++++++*++++++++++ # peak 1507 # SUP 2.32 HB3 LEU 66 - HB3 PHE 70 # SUP 2.88 Upper HN HIS 69 - HA PHE 70 4.77 20 0.37 0.42 ++++++*+++++++++++++ # peak 1514 # SUP 5.03 Upper HB3 ARG+ 58 - HB2 PHE 60 5.39 7 0.06 0.17 + + + + ++ * # peak 1521 # SUP 5.20 HB2 CYS 56 - HB3 ARG+ 58 # SUP 3.51 Upper HA GLU- 40 - HD3 ARG+ 78 4.17 6 0.08 0.36 + ++ * ++ # peak 1540 # SUP 1.66 Upper HA PHE 60 - HB ILE 61 4.97 13 0.23 0.87 ++ +++++ +*+ +++ # peak 1577 # SUP 5.61 Upper HG12 ILE 61 - HA ASN 65 5.13 20 0.27 0.38 *+++++++++++++++++++ # peak 1584 # SUP 1.56 Upper HN ALA 55 - HB3 LEU 66 4.61 20 0.47 0.72 +++*++++++++++++++++ # peak 1638 # SUP 4.09 Upper HA SER 63 - HG LEU 66 4.10 9 0.09 0.22 + *++ ++ + ++ # peak 1647 # SUP 3.02 HG LEU 66 - HA LYS+ 67 # SUP 6.54 Upper HB2 LEU 45 - HA1 GLY 49 5.50 11 0.23 0.69 +++ + + *++++ + # peak 1693 # SUP 3.92 Upper HB2 ASP- 42 - HG LEU 45 4.89 6 0.09 0.40 + ++ + + * # peak 1701 # SUP 3.73 HG2 ARG+ 52 - HB2 PHE 60 # SUP 2.80 Upper HB2 ASP- 42 - QD1 LEU 45 4.38 7 0.09 0.39 + + *+ +++ # peak 1702 # SUP 5.60 Upper HB2 LEU 54 - QB ALA 55 4.45 9 0.09 0.23 + + *++ + + + + # peak 1722 # SUP 3.79 HB3 LEU 54 - QB ALA 55 # SUP 4.45 Upper HB2 ARG+ 52 - HB2 TYR 59 5.21 14 0.30 0.66 ++++ ++ *+++ ++ ++ # peak 1767 # SUP 1.82 HG LEU 50 - HB2 TYR 59 # SUP 0.96 Upper HB3 PRO 46 - HB3 TYR 59 5.14 6 0.09 0.44 + + + +* + # peak 1770 # SUP 2.66 Upper HB2 PHE 41 - HB3 ASP- 42 5.45 12 0.23 0.64 ++ ++ ++ ++ + ++* # peak 1836 # SUP 3.99 HB3 PHE 41 - HB3 ASP- 42 # SUP 3.31 Upper HA THR 68 - HG3 ARG+ 71 4.08 10 0.09 0.25 ++* + + +++ + + # peak 1886 # SUP 3.16 Upper HA THR 68 - HD3 ARG+ 71 4.41 12 0.16 0.43 + *+++ + ++++ + + # peak 1888 # SUP 2.81 Upper HA THR 68 - HA HIS 69 4.30 20 0.34 0.40 +++++++++++*++++++++ # peak 1891 # SUP 4.13 HA THR 68 - HB2 SER 72 # SUP 1.25 Upper QE PHE 60 - QD1 LEU 66 4.33 13 0.17 0.40 + *+ + ++++ ++++ + # peak 1907 # SUP 2.96 Upper HN TYR 59 - HG LEU 79 4.79 13 0.30 1.00 ++ *++ + + +++++ + # peak 1920 # SUP 1.66 HN LYS+ 77 - HG LEU 79 # SUP 0.97 Upper HA GLU- 40 - HG2 LYS+ 77 4.58 12 0.15 0.52 * +++ ++ +++++ + # peak 1931 # SUP 1.38 HA ALA 39 - HG2 LYS+ 77 # SUP 0.38 Upper HG3 ARG+ 106 - HN LEU 107 3.80 7 0.07 0.19 + ++ + + *+ # peak 1938 # SUP 3.74 Upper HB3 HIS 69 - HZ PHE 70 4.68 6 0.06 0.33 + + * + + + # peak 1941 # SUP 4.17 Upper HA SER 63 - HN LYS+ 67 4.94 11 0.11 0.27 + *++ + ++ + +++ # peak 1977 # SUP 2.90 Upper HD3 ARG+ 78 - HG LEU 79 4.24 9 0.15 0.64 + ++++ ++ * + # peak 1988 # SUP 4.48 HD3 ARG+ 58 - HG LEU 79 # SUP 0.48 Upper HD2 ARG+ 52 - HG LEU 79 4.47 9 0.10 0.35 * +++ ++ + + + # peak 1989 # SUP 1.23 HD2 ARG+ 58 - HG LEU 79 # SUP 1.00 HB2 PHE 60 - HG LEU 79 # SUP 0.62 Upper QD2 LEU 45 - QE TYR 59 4.63 15 0.17 0.55 +++++ ++++++ + * ++ # peak 2003 # SUP 2.00 Upper HG3 ARG+ 71 - HB2 HIS 75 3.82 18 0.23 0.47 +++++ *+++++++++ +++ # peak 2027 # SUP 2.27 HG3 ARG+ 71 - HB3 HIS 75 # SUP 2.12 Upper HB2 HIS 51 - HB2 LEU 66 4.97 12 0.14 0.34 + ++ + ++++ ++* + # peak 2029 # SUP 1.86 Upper HB3 HIS 51 - HB2 LEU 66 5.50 7 0.09 0.38 + ++ + ++ * # peak 2032 # SUP 1.88 Upper HA2 GLY 48 - HN LEU 50 5.07 14 0.33 0.87 ++ ++ ++++ +++* ++ # peak 2085 # SUP 3.57 Upper HA2 GLY 49 - HB3 LEU 50 4.73 9 0.19 0.51 + + + +* ++++ # peak 2097 # SUP 2.96 HB3 LEU 45 - HA2 GLY 49 # SUP 4.66 Upper HN TYR 59 - QD1 LEU 79 5.14 13 0.23 0.70 +++ ++++++ * + ++ # peak 2202 # SUP 2.01 Upper HB3 CYS 53 - HZ PHE 70 4.72 6 0.05 0.20 + * ++ + + # peak 2245 # SUP 2.00 Upper HB3 CYS 53 - QE PHE 60 4.76 19 0.31 0.46 ++++++++++++++++++* # peak 2246 # SUP 2.59 Upper HE1 HIS 69 - QD PHE 70 4.39 14 0.17 0.30 + ++++++ +*+++ + + # peak 42 # SUP 1.88 HN HIS 69 - HE1 HIS 69 # SUP 5.08 Upper HE1 HIS 69 - HB2 LEU 79 4.19 10 0.14 0.44 ++ * +++ + + ++ # peak 44 # SUP 2.49 Upper HD2 ARG+ 58 - QD TYR 59 3.88 13 0.14 0.39 + + ++++*+ ++ +++ # peak 88 # SUP 5.44 QD TYR 59 - HB2 PHE 60 # SUP 5.40 Upper QD TYR 59 - HB2 LEU 79 4.69 17 0.32 0.66 ++++++ +++* ++++ +++ # peak 91 # SUP 1.84 QD TYR 59 - HG2 ARG+ 78 # SUP 0.68 Upper HB2 LEU 45 - QD TYR 59 5.20 15 0.19 0.37 +++++++ ++ *+++ + + # peak 94 # SUP 1.63 QD TYR 59 - HG LEU 82 # SUP 0.63 QD2 LEU 54 - QD TYR 59 # SUP 0.46 Upper HB3 TYR 59 - QD PHE 60 4.19 20 0.46 0.59 ++++++++++++*+++++++ # peak 109 # SUP 4.96 Upper HE1 HIS 69 - QD PHE 70 4.52 12 0.12 0.25 + ++ + + +*+++ + + # peak 135 # SUP 1.88 Upper HB3 CYS 53 - QD PHE 70 5.16 13 0.16 0.29 ++++++++ + + + *+ # peak 136 # SUP 2.13 HB2 PHE 60 - QD PHE 70 # SUP 0.46 Upper QD PHE 70 - QD2 LEU 79 5.10 6 0.07 0.40 ++ + * + + # peak 140 # SUP 1.40 Upper HN LEU 66 - QE PHE 70 4.48 18 0.27 0.48 * ++++++++++ +++++++ # peak 166 # SUP 3.65 Upper QE TYR 59 - HB2 LEU 79 4.74 8 0.12 0.55 ++ + * + ++ + # peak 224 # SUP 2.00 Angle PSI HIS 51 112.00 150.00 6 2.93 9.85 + * ++ + + Angle PSI ARG+ 52 129.00 163.00 12 7.86 18.32 * + +++ ++++ + + + Angle PHI CYS 53 265.00 307.00 19 12.09 20.18 +* +++++++++++++++++ Angle PHI ALA 55 283.00 303.00 17 7.34 12.87 ++++++ *+++ +++++++ Angle PHI ARG+ 58 210.00 254.00 20 10.46 13.63 +++++++++++++++++++* Angle PSI ARG+ 58 142.00 170.00 20 28.78 34.09 +++++++++++++++++*++ Angle PHI TYR 59 206.00 254.00 19 6.97 9.82 ++++*+++++++++++ +++ Angle PHI PHE 60 220.00 256.00 20 17.33 21.55 +++++++++++*++++++++ Angle PHI THR 64 280.00 300.00 12 5.68 9.01 +++* + ++++ + + + Angle PSI ASN 65 309.00 335.00 8 3.73 7.74 + ++ + + + * + Angle PSI LEU 66 307.00 327.00 11 5.27 8.01 ++ + + + +*+ + + + Angle PHI LYS+ 67 285.00 305.00 11 4.27 6.86 *+ + +++ + + + + + Angle PHI THR 68 284.00 304.00 13 4.88 7.73 ++ ++ *++ +++ + ++ Angle PSI THR 68 309.00 329.00 20 9.13 11.65 ++++++++++++*+++++++ Angle PSI LYS+ 76 310.00 330.00 16 7.04 14.55 + ++++++++*++ + +++ Angle PHI LYS+ 77 285.00 305.00 9 5.20 11.25 + +++ + + * + + Angle PSI ARG+ 78 312.00 332.00 9 4.31 13.71 + +*+++ + + + Angle PSI LEU 79 310.00 330.00 16 6.97 11.38 ++++++++*++ ++ +++ 102 violated distance constraints. 18 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.82 +/- 0.21 A (0.55..1.42 A) Average heavy atom RMSD to mean : 1.44 +/- 0.23 A (1.06..1.84 A)