Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 9.07 57 16.6 0.81 7 10.8 0.32 6 119.3 15.53 2 9.67 62 16.8 0.92 5 11.6 0.49 9 110.1 18.21 3 9.94 61 17.6 0.80 11 12.8 0.27 10 116.8 13.07 4 9.98 56 17.3 0.80 9 11.1 0.32 9 111.5 15.30 5 9.99 51 14.0 0.67 9 11.6 0.36 10 164.9 25.51 6 10.67 57 17.6 0.82 7 10.4 0.35 12 148.3 19.93 7 10.74 54 16.9 0.80 10 11.8 0.35 10 144.5 16.87 8 10.76 59 17.4 0.65 12 11.5 0.53 11 115.8 12.81 9 11.07 49 17.6 0.86 7 10.3 0.33 10 127.9 16.45 10 11.07 56 16.2 0.69 8 12.9 0.43 11 167.0 16.99 11 11.28 56 18.2 0.83 9 12.8 0.34 11 137.6 11.61 12 11.42 57 18.7 0.80 8 10.9 0.37 8 111.2 13.23 13 11.46 63 19.4 0.83 10 12.2 0.30 11 131.3 12.71 14 11.51 55 18.4 0.87 12 10.7 0.38 9 121.9 16.76 15 11.57 65 18.9 1.12 8 12.4 0.33 10 132.8 18.25 16 11.74 62 19.4 0.92 10 12.5 0.43 7 111.6 11.04 17 12.03 51 18.2 0.83 10 13.5 0.40 9 143.9 16.16 18 12.04 50 16.3 0.84 15 12.8 0.40 13 161.2 14.31 19 12.20 51 16.3 0.66 11 12.2 0.41 9 170.5 23.58 20 12.21 51 16.2 0.74 11 10.9 0.43 15 187.2 19.60 Ave 11.02 56 17.4 0.81 9 11.8 0.38 10 136.8 16.40 +/- 0.88 5 1.3 0.10 2 0.9 0.06 2 22.8 3.68 Min 9.07 49 14.0 0.65 5 10.3 0.27 6 110.1 11.04 Max 12.21 65 19.4 1.12 15 13.5 0.53 15 187.2 25.51 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 HB2 ARG+ 52 - HN ALA 55 4.44 17 0.27 0.47 ++++ ++++ +++++*+++ # peak 24 # SUP 1.27 Upper HN PHE 60 - HB ILE 61 4.55 20 0.36 0.92 +++++++++++++++*++++ # peak 325 # SUP 5.11 Upper HG3 ARG+ 71 - HN LYS+ 73 4.71 9 0.11 0.37 ++ *+ + ++ ++ # peak 407 # SUP 2.06 Upper QD2 LEU 54 - HN ALA 57 4.92 20 0.43 0.74 ++++++++++++*+++++++ # peak 476 # SUP 0.98 Upper HB THR 68 - HN HIS 69 3.97 6 0.07 0.24 * + + +++ # peak 486 # SUP 4.37 Upper HB3 LYS+ 67 - HN HIS 69 4.97 11 0.10 0.28 +++++ + ++ + +* # peak 492 # SUP 5.60 Upper HN ASP- 42 - QD2 LEU 45 2.97 14 0.34 1.12 +++ ++ +++++*+ + + # peak 504 # SUP 0.02 Upper HN HIS 75 - HB3 LYS+ 76 3.80 20 0.39 0.60 ++++++++*+++++++++++ # peak 519 # SUP 4.90 HN HIS 75 - HB3 LYS+ 77 # SUP 4.41 Upper HB2 SER 72 - HN HIS 75 5.03 7 0.09 0.24 + * ++ + ++ # peak 526 # SUP 3.49 Upper HG LEU 79 - HN LYS+ 80 4.67 11 0.12 0.32 ++ +++ +++ * ++ # peak 550 # SUP 6.58 Upper HB3 ASN 65 - HN LYS+ 67 5.09 13 0.22 0.42 +*+ + ++ + + ++ +++ # peak 569 # SUP 2.76 Upper HN LEU 79 - HG LEU 79 3.93 8 0.10 0.35 ++ + + +* + + # peak 585 # SUP 7.77 Upper HN LEU 79 - QD1 LEU 79 2.86 6 0.07 0.24 * ++ + + + # peak 586 # SUP 7.27 Upper HN LEU 50 - HG LEU 50 3.98 7 0.09 0.51 +++ + ++ * # peak 592 # SUP 7.63 Upper HN LEU 50 - HB3 ARG+ 52 5.20 8 0.12 0.44 + + + +*++ + # peak 602 # SUP 0.57 Upper HN SER 72 - HA HIS 75 5.36 10 0.14 0.45 + + +++ *+ ++ + # peak 634 # SUP 2.44 Upper HN ARG+ 58 - HG3 ARG+ 58 4.11 7 0.10 0.34 * +++++ + # peak 651 # SUP 4.37 Upper HB2 CYS 56 - HN ARG+ 58 4.68 20 0.45 0.81 *+++++++++++++++++++ # peak 656 # SUP 3.98 HN ARG+ 58 - HB2 PHE 60 # SUP 3.24 Upper HB3 CYS 53 - HN ARG+ 58 5.06 10 0.13 0.74 +++ + + + ++ + * # peak 661 # SUP 1.24 HN ARG+ 58 - HB2 PHE 60 # SUP 3.24 Upper HN GLY 48 - HA1 GLY 49 4.55 7 0.10 0.34 + * + + + + + # peak 694 # SUP 3.11 Upper HN LEU 66 - QD1 LEU 66 2.99 7 0.08 0.30 * + + ++ + + # peak 722 # SUP 6.88 Upper HN ARG+ 52 - QB ALA 55 4.43 11 0.30 0.79 +* + + +++++++ # peak 739 # SUP 2.16 HN ARG+ 52 - HG2 ARG+ 78 # SUP 0.31 Upper HN ARG+ 52 - HN CYS 53 4.24 20 0.21 0.30 *+++++++++++++++++++ # peak 741 # SUP 3.60 Upper HB3 PHE 41 - HN ARG+ 52 5.15 8 0.09 0.51 +++ ++ ++ * # peak 745 # SUP 1.67 HB2 PHE 41 - HN ARG+ 52 # SUP 0.75 Upper HN LEU 45 - QD1 LEU 45 2.50 7 0.07 0.26 + + ++ + * + # peak 783 # SUP 5.66 Upper HN LEU 45 - HG LEU 45 4.39 6 0.05 0.21 + + ++* + # peak 785 # SUP 6.07 Upper HN TYR 59 - HB2 PHE 60 4.96 8 0.11 0.46 + + ++* ++ + # peak 821 # SUP 4.53 Upper HD2 PRO 43 - HN ASP- 44 4.68 6 0.09 0.70 + ++ * + + # peak 842 # SUP 3.27 Upper HN GLY 49 - HB3 LEU 50 4.90 7 0.09 0.54 + +++ ++ * # peak 865 # SUP 5.49 Upper QD2 LEU 45 - HN GLY 49 2.99 15 0.22 0.53 ++++++++ ++++* ++ # peak 868 # SUP 2.42 Upper HA PRO 46 - HN GLY 49 5.33 9 0.15 0.54 +++ +++ *+ + # peak 871 # SUP 2.05 Upper HN PHE 41 - HB3 LYS+ 77 4.63 15 0.31 0.67 ++++ ++++ ++++ +*+ # peak 937 # SUP 1.49 Upper HB THR 64 - HD22 ASN 65 5.19 8 0.07 0.23 +*+ ++ + ++ # peak 1054 # SUP 3.24 HD22 ASN 65 - HB THR 68 # SUP 1.00 Upper HD22 ASN 65 - QG2 THR 68 5.43 9 0.11 0.28 *++ + ++ + ++ # peak 1058 # SUP 1.58 Upper HE ARG+ 58 - HB ILE 61 5.40 18 0.26 0.40 ++ +++++*+++++++++ + # peak 1173 # SUP 1.41 HG3 PRO 46 - HE ARG+ 58 # SUP 0.46 Upper HE ARG+ 58 - HN ASP- 62 5.09 18 0.30 0.80 ++ ++++++++*+++++ ++ # peak 1334 # SUP 1.46 Upper HA GLU- 40 - HG3 ARG+ 78 3.37 12 0.17 0.60 ++++ + + +++*+ + # peak 277 # SUP 4.47 Upper HG LEU 45 - HA LEU 50 3.85 7 0.13 0.55 + ++ +++* # peak 316 # SUP 3.75 Upper HA LEU 50 - QD2 LEU 50 3.38 7 0.12 0.68 *++ +++ + # peak 319 # SUP 5.98 Upper HB3 SER 72 - HB3 LYS+ 73 3.25 19 0.31 0.74 +++++ ++*+++++++++++ # peak 638 # SUP 2.72 HA SER 72 - HB3 LYS+ 73 # SUP 3.25 HA ARG+ 71 - HB3 LYS+ 73 # SUP 1.01 HB3 SER 72 - HB3 LYS+ 76 # SUP 1.01 Upper HA GLU- 40 - HD3 LYS+ 80 4.23 17 0.19 0.44 +++++++ +++*+++ ++ + # peak 727 # SUP 1.87 Upper HG2 LYS+ 80 - HA VAL 84 4.18 18 0.23 0.47 ++++++* ++++++ +++++ # peak 868 # SUP 1.36 HG3 LYS+ 80 - HA VAL 84 # SUP 1.00 Upper HD3 LYS+ 77 - HG2 LYS+ 80 2.95 10 0.10 0.45 + + ++++ +* + + # peak 871 # SUP 0.86 HD3 LYS+ 77 - HG3 LYS+ 80 # SUP 0.58 HG3 LYS+ 80 - HB3 GLU- 85 # SUP 0.53 HG2 LYS+ 80 - HB3 GLU- 85 # SUP 0.69 Upper QD1 LEU 54 - HG3 ARG+ 71 3.84 6 0.08 0.36 + + +* + + # peak 877 # SUP 2.07 Upper HD2 PRO 46 - HG LEU 50 4.39 13 0.27 0.80 + +* +++ ++++++ + # peak 956 # SUP 1.77 HD2 PRO 46 - HB2 ARG+ 52 # SUP 0.34 Upper HB2 PHE 60 - HB3 ASN 65 2.73 20 0.40 0.75 +++++++++++++*++++++ # peak 1090 # SUP 3.58 Upper HA LEU 66 - QD1 LEU 66 3.63 6 0.14 0.50 + +* +++ # peak 1163 # SUP 5.27 Upper QD2 LEU 66 - HB3 LYS+ 67 4.64 10 0.15 0.55 *+++ + ++ + ++ # peak 1167 # SUP 4.62 Upper HB2 ARG+ 52 - QB ALA 55 3.32 15 0.33 0.72 ++++ +++ +*++++++ # peak 1201 # SUP 3.65 HB2 ARG+ 52 - HG2 ARG+ 78 # SUP 0.91 Upper HA ARG+ 52 - QB ALA 55 5.17 15 0.21 0.54 ++++ ++++ +++++ *+ # peak 1210 # SUP 2.07 HA ARG+ 52 - HG2 ARG+ 78 # SUP 0.48 Upper HG LEU 45 - HB3 LEU 50 3.33 9 0.28 0.92 +*++ + + ++ + # peak 1256 # SUP 5.33 Upper HG LEU 45 - QD2 LEU 50 3.96 6 0.09 0.43 + ++ ++* # peak 1260 # SUP 3.75 Upper HG LEU 45 - QD1 LEU 50 4.25 9 0.14 0.49 + + * ++ +++ + # peak 1341 # SUP 3.75 Upper HA LEU 54 - HG3 ARG+ 71 3.38 18 0.37 0.74 ++++ ++++++*+++ ++++ # peak 1349 # SUP 2.56 Upper HA SER 72 - HB3 SER 72 2.51 12 0.11 0.20 +++ *++ + +++ ++ # peak 1431 # SUP 1.88 HA ARG+ 71 - HA SER 72 # SUP 2.84 Upper HA PHE 70 - HG3 ARG+ 71 4.81 14 0.19 0.60 + ++++ + + ++ +++*+ # peak 1504 # SUP 4.44 Upper HB3 LYS+ 67 - HB3 PHE 70 4.81 14 0.21 0.48 +++* +++ ++++++ + # peak 1507 # SUP 2.39 Upper HN HIS 69 - HA PHE 70 4.78 13 0.15 0.46 ++++ * +++++++ + # peak 1514 # SUP 4.41 Upper HB3 ARG+ 58 - HB2 PHE 60 5.39 6 0.08 0.35 + * ++ ++ # peak 1521 # SUP 3.27 HB2 CYS 56 - HB3 ARG+ 58 # SUP 1.68 Upper HB2 CYS 56 - HB2 ARG+ 58 5.50 11 0.18 0.57 ++* + ++ ++ +++ # peak 1522 # SUP 1.68 HB2 ARG+ 58 - HB2 PHE 60 # SUP 3.50 Upper HA GLU- 40 - HD3 ARG+ 78 4.17 9 0.12 0.40 * + ++ +++ ++ # peak 1540 # SUP 1.86 Upper HG12 ILE 61 - HA ASP- 62 5.06 19 0.53 0.86 ++++++++*++++++ ++++ # peak 1583 # SUP 3.82 Upper HG13 ILE 61 - HD22 ASN 65 5.50 8 0.09 0.37 ++ + ++ + +* # peak 1589 # SUP 4.53 Upper HB2 PHE 41 - HN LEU 50 4.16 14 0.25 0.48 +*+ ++++ +++++ ++ # peak 1616 # SUP 3.00 HB3 PHE 41 - HN LEU 50 # SUP 3.00 Upper HN GLU- 40 - HB3 PHE 41 4.63 9 0.13 0.47 + + + + +++ + * # peak 1618 # SUP 1.74 HN GLU- 40 - HB2 PHE 41 # SUP 2.21 Upper HN GLY 49 - QD1 LEU 50 4.63 9 0.13 0.44 + +* ++ + + ++ # peak 1686 # SUP 4.51 Upper HB2 ASP- 42 - HB2 LEU 45 5.50 9 0.08 0.25 + + + ++ ++ +* # peak 1692 # SUP 4.66 Upper HB3 ASP- 42 - HB3 LEU 45 4.98 7 0.08 0.36 ++ + +++ * # peak 1703 # SUP 3.87 HB3 ASP- 42 - HB2 LEU 50 # SUP 0.57 Upper HB2 ASP- 42 - HB3 LEU 45 5.12 8 0.08 0.30 +++ + ++ +* # peak 1704 # SUP 4.66 HB2 ASP- 42 - HB2 LEU 50 # SUP 0.96 Upper HB3 ASP- 42 - HB2 LEU 45 5.23 12 0.15 0.50 + ++++ +++ +*+ + # peak 1705 # SUP 3.81 Upper HB3 LEU 54 - QB ALA 55 4.46 18 0.25 0.47 +++ ++++++* ++++++++ # peak 1722 # SUP 4.75 HB2 LEU 54 - QB ALA 55 # SUP 3.99 Upper HB3 LYS+ 77 - HD2 ARG+ 78 4.60 14 0.18 0.41 +++++ + +++++ ++* # peak 1730 # SUP 2.52 Upper HB3 LYS+ 77 - HG2 ARG+ 78 4.45 10 0.19 0.52 +*+ ++ + ++ ++ # peak 1731 # SUP 3.66 Upper HG3 ARG+ 78 - HG LEU 82 4.80 20 0.24 0.47 ++*+++++++++++++++++ # peak 1734 # SUP 1.50 QD2 LEU 54 - HG3 ARG+ 78 # SUP 0.76 Upper HA TYR 59 - HB3 ASN 65 3.77 18 0.34 0.84 +++ ++++++++++++*++ # peak 1781 # SUP 1.24 Upper HN ALA 55 - HB2 CYS 56 5.08 18 0.37 0.70 +++++++++++*+ ++++ + # peak 1826 # SUP 3.20 Angle PHI PHE 41 238.00 286.00 8 3.10 7.39 ++ + *+ + + + Angle PSI HIS 51 112.00 150.00 6 2.81 7.70 + ++ + +* Angle PSI ARG+ 52 129.00 163.00 7 4.78 23.58 + ++ ++*+ Angle PHI CYS 53 265.00 307.00 9 4.41 14.37 + ++++ ++ *+ Angle PSI CYS 53 118.00 150.00 20 14.52 25.51 ++++*+++++++++++++++ Angle PHI LEU 54 289.00 309.00 12 7.13 15.81 +++++++ ++ + +* Angle PHI ALA 55 283.00 303.00 11 6.36 19.60 + + + ++++ +++ * Angle PSI TYR 59 122.00 168.00 18 8.08 15.45 ++++*+++++ ++++ ++++ Angle PHI PHE 60 220.00 256.00 10 4.94 11.59 ++ * + +++ ++ + Angle PHI THR 64 280.00 300.00 6 3.20 7.81 + *++ ++ Angle PSI THR 68 309.00 329.00 6 3.09 8.77 + + + * ++ Angle PSI HIS 69 311.00 331.00 17 9.60 16.45 +++++*+++++++++++ Angle PSI ARG+ 78 312.00 332.00 11 4.99 13.19 + ++ + ++ +++* + 76 violated distance constraints. 13 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 2.08 +/- 0.64 A (1.35..3.53 A) Average heavy atom RMSD to mean : 2.67 +/- 0.66 A (1.78..4.20 A)