Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 9.64 41 13.7 1.77 5 10.4 0.34 5 91.4 10.95 2 9.71 40 13.8 1.80 5 9.3 0.25 6 98.8 8.14 3 9.81 47 14.8 1.81 5 9.3 0.25 5 100.4 8.85 4 9.86 43 14.5 1.76 7 9.7 0.29 5 101.4 7.04 5 9.94 46 14.9 1.73 6 10.4 0.24 9 107.4 8.88 6 9.95 38 13.9 1.83 5 9.3 0.32 6 90.6 8.67 7 10.03 46 14.6 1.82 6 9.6 0.22 8 130.3 9.28 8 10.26 39 14.4 1.67 5 9.9 0.31 9 105.6 8.91 9 10.37 49 15.7 1.79 7 9.4 0.34 5 96.2 10.95 10 10.67 49 15.8 1.77 8 10.2 0.28 6 91.5 8.28 11 10.70 50 16.1 1.71 9 11.3 0.36 6 92.5 8.83 12 10.87 49 15.4 1.82 6 12.3 0.31 5 103.3 6.75 13 10.96 44 16.5 1.78 6 10.9 0.36 5 102.3 9.40 14 11.00 56 16.6 1.75 7 10.9 0.33 8 110.6 8.26 15 11.02 42 14.4 1.77 8 8.8 0.40 9 110.9 9.55 16 11.06 51 17.0 1.79 7 10.3 0.39 7 93.0 7.45 17 11.14 43 15.2 1.72 8 9.9 0.36 4 101.2 9.79 18 11.25 51 15.5 1.71 12 12.1 0.33 6 112.6 10.62 19 11.37 55 16.2 1.72 9 12.2 0.34 7 114.5 11.14 20 11.54 47 16.5 1.84 10 11.3 0.28 3 83.5 11.28 Ave 10.56 46 15.3 1.77 7 10.4 0.32 6 101.9 9.15 +/- 0.60 5 1.0 0.04 2 1.0 0.05 2 10.4 1.30 Min 9.64 38 13.7 1.67 5 8.8 0.22 3 83.5 6.75 Max 11.54 56 17.0 1.84 12 12.3 0.40 9 130.3 11.28 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 GLU- 90 - HG2 GLU- 93 4.46 15 0.10 0.15 ++*+++++ +++ +++ + # peak 204 # SUP 1.70 Upper HA PRO 86 - HN TYR 87 3.42 7 0.06 0.12 ++ + + * ++ # peak 251 # SUP 3.20 Upper HN LYS+ 73 - HB3 LYS+ 77 4.96 18 0.21 0.40 +++++* +++++++++++ + # peak 407 # SUP 0.85 HG3 ARG+ 71 - HN LYS+ 73 # SUP 1.60 HN LYS+ 73 - HB2 ARG+ 78 # SUP 0.60 Upper HN ILE 61 - HB2 ASN 65 5.50 9 0.08 0.24 +++ + + ++ * + # peak 464 # SUP 2.34 Upper HN HIS 69 - HZ PHE 70 5.39 20 0.36 0.59 +++++++++++++++++++* # peak 495 # SUP 4.95 Upper HG LEU 79 - HN LYS+ 80 4.91 10 0.12 0.36 ++ ++++ + + +* # peak 550 # SUP 7.92 Upper HG2 LYS+ 77 - HN LEU 79 4.07 20 0.38 0.68 +++++++++++++++++++* # peak 578 # SUP 2.84 Upper HN LEU 79 - HG LEU 79 4.13 13 0.19 0.40 +++++++* + ++ + + # peak 585 # SUP 8.25 Upper HG3 ARG+ 71 - HN SER 72 4.61 6 0.06 0.23 + ++* + + # peak 626 # SUP 5.11 Upper HN ARG+ 58 - HG3 ARG+ 58 4.32 13 0.15 0.33 + ++ + ++++ +*+ ++ # peak 651 # SUP 4.60 Upper HG LEU 54 - HN SER 83 4.58 13 0.15 0.46 +*++++++ +++++ # peak 667 # SUP 0.99 HN SER 83 - HB3 GLU- 85 # SUP 0.23 Upper HN GLY 48 - HA1 GLY 49 4.79 6 0.08 0.29 + + + * + + # peak 694 # SUP 2.20 Upper HB3 PHE 41 - HN ARG+ 52 5.41 10 0.11 0.35 * +++ ++ + ++ + # peak 745 # SUP 2.21 HB2 PHE 41 - HN ARG+ 52 # SUP 1.01 Upper HN ARG+ 52 - HA TYR 59 5.15 11 0.13 0.36 +++ + + * +++ ++ # peak 746 # SUP 0.64 HN ARG+ 52 - HA PHE 60 # SUP 0.63 Upper HN ARG+ 78 - HG3 ARG+ 78 4.16 7 0.07 0.22 * ++ ++ ++ # peak 767 # SUP 7.59 Upper HN TYR 59 - QE PHE 60 5.26 9 0.09 0.22 + + + *+ + +++ # peak 820 # SUP 5.90 Upper HN ASP- 44 - HG LEU 45 5.25 7 0.06 0.22 *+ + + + ++ # peak 844 # SUP 3.78 Upper HA PRO 46 - HN GLY 49 5.50 13 0.16 0.35 + ++++ * ++ +++++ # peak 871 # SUP 2.07 Upper HN GLU- 91 - HG2 GLU- 93 4.48 6 0.08 0.17 ++*+ + + # peak 941 # SUP 1.66 Upper HA LYS+ 80 - HE3 LYS+ 80 4.03 10 0.13 0.36 ++ ++ + *+ ++ + # peak 216 # SUP 5.19 Upper HA LYS+ 80 - HD3 LYS+ 80 4.74 6 0.10 0.59 * + + + + + # peak 218 # SUP 5.26 Upper HB3 PRO 37 - HD2 PRO 43 4.15 15 0.22 0.42 +++*+ ++ +++++ + ++ # peak 398 # SUP 3.85 Upper HA ALA 92 - HG2 GLU- 93 4.23 9 0.09 0.31 + + ++++ +* + # peak 573 # SUP 3.51 HG2 GLU- 93 - HA ARG+ 94 # SUP 3.38 HA GLN 89 - HG2 GLU- 93 # SUP 0.94 Upper HA SER 72 - HB3 LYS+ 73 3.56 20 0.40 0.60 ++++++++*+++++++++++ # peak 638 # SUP 3.65 HB3 SER 72 - HB3 LYS+ 73 # SUP 2.99 HA ARG+ 71 - HB3 LYS+ 76 # SUP 0.74 Upper HD3 PRO 43 - HB2 LYS+ 80 4.02 7 0.07 0.34 + + + + * ++ # peak 641 # SUP 1.12 Upper HB3 GLU- 91 - HA ALA 92 3.99 17 0.23 0.34 + ++ ++ +++++++++++* # peak 683 # SUP 2.53 HA GLN 89 - HB3 GLU- 90 # SUP 1.62 Upper HB3 GLU- 90 - HG2 GLU- 93 2.96 16 0.20 0.43 + +++++*+ ++++++++ # peak 702 # SUP 1.13 HB3 GLU- 91 - HG2 GLU- 93 # SUP 2.73 Upper HD3 LYS+ 76 - HD2 LYS+ 77 3.88 8 0.11 0.43 + + +* + + + + # peak 715 # SUP 3.13 HG3 LYS+ 76 - HD2 LYS+ 77 # SUP 3.64 HD2 LYS+ 77 - HD3 LYS+ 80 # SUP 0.13 Upper HD2 PRO 37 - HG3 PRO 43 3.30 12 0.13 0.35 +++ +++ *+++ ++ # peak 762 # SUP 2.28 Upper HG3 LYS+ 80 - HA VAL 84 4.58 7 0.08 0.28 * + + ++ + + # peak 868 # SUP 1.50 HG2 LYS+ 80 - HA VAL 84 # SUP 0.77 HG3 LYS+ 80 - HA GLN 89 # SUP 0.83 HG2 LYS+ 80 - HA GLN 89 # SUP 0.86 Upper HG LEU 45 - QD2 LEU 50 4.33 14 0.23 0.50 + + ++++ ++*+ ++ ++ # peak 1260 # SUP 3.00 Upper HG LEU 45 - QD1 LEU 50 4.16 13 0.21 0.63 + + +++++++ * +++ # peak 1341 # SUP 3.00 Upper HA PHE 70 - QE PHE 70 4.05 20 0.79 1.14 ++++++++++++++*+++++ # peak 1512 # SUP 5.52 Upper HA PHE 60 - HB ILE 61 5.45 14 0.13 0.36 +++++ + ++*+ +++ + # peak 1577 # SUP 5.83 Upper HB3 PHE 41 - HN LEU 50 4.55 12 0.15 0.50 ++++ ++ *+++ ++ # peak 1616 # SUP 3.52 HB2 PHE 41 - HN LEU 50 # SUP 1.98 Upper HG LEU 66 - HA LYS+ 67 4.50 6 0.06 0.28 +++ ++ * # peak 1647 # SUP 7.53 HA SER 63 - HG LEU 66 # SUP 3.67 Upper HG LEU 54 - HA LEU 82 3.92 12 0.12 0.39 *++ +++++++ + + # peak 1682 # SUP 3.16 Upper HD2 ARG+ 58 - HB2 TYR 59 3.61 20 0.53 0.88 ++++++++++++++*+++++ # peak 1772 # SUP 6.06 HB2 CYS 53 - HB2 TYR 59 # SUP 2.10 Upper HA LEU 45 - HB2 TYR 59 5.50 14 0.25 0.51 ++++ +++ + ++* ++ + # peak 1779 # SUP 0.96 Upper HD3 ARG+ 52 - QE TYR 59 4.68 6 0.09 0.34 + + * + + + # peak 1879 # SUP 3.52 HD3 ARG+ 52 - QE PHE 60 # SUP 3.80 Upper HA THR 68 - HB3 HIS 69 3.81 20 1.77 1.84 +++++++++++++++++++* # peak 1892 # SUP 4.43 Upper HB2 HIS 69 - HZ PHE 70 5.50 7 0.10 0.45 ++ * ++ ++ # peak 1945 # SUP 4.25 Upper HA LEU 45 - HG LEU 79 4.73 12 0.25 0.69 ++ +*++ +++ + ++ # peak 1953 # SUP 2.21 Upper HD3 PRO 46 - HG LEU 79 4.65 14 0.22 0.56 ++ + +++++ ++ *++ + # peak 1988 # SUP 1.04 HD3 ARG+ 78 - HG LEU 79 # SUP 4.01 Upper QD2 LEU 45 - HA2 GLY 49 5.05 13 0.30 0.76 ++ + +++ ++ ++ ++* # peak 1998 # SUP 2.43 Upper QD2 LEU 45 - QE TYR 59 5.07 9 0.11 0.44 ++ ++ ++* ++ # peak 2003 # SUP 2.00 Upper QD2 LEU 45 - QD TYR 59 5.50 9 0.13 0.47 + ++ + + ++ +* # peak 2008 # SUP 3.64 Upper HA2 GLY 48 - HN LEU 50 5.50 6 0.11 0.59 + *+ ++ + # peak 2085 # SUP 2.72 Upper HA LYS+ 73 - HN ARG+ 78 4.93 14 0.18 0.34 ++ + ++ +++++++* + # peak 2185 # SUP 2.74 Upper HA LYS+ 73 - HG2 LYS+ 77 4.71 20 0.19 0.30 ++++++++++++++++++*+ # peak 2187 # SUP 4.80 Upper HE1 HIS 69 - QD PHE 70 4.35 7 0.08 0.29 ++* ++ ++ # peak 42 # SUP 2.00 Upper HA CYS 56 - HE1 HIS 75 5.50 10 0.11 0.30 *++++ + + + ++ # peak 49 # SUP 1.22 Upper HD2 ARG+ 58 - QD TYR 59 3.84 20 0.41 0.70 ++++++++++*+++++++++ # peak 88 # SUP 6.55 Upper QD1 LEU 45 - QD TYR 59 4.82 11 0.16 0.45 + ++++ +++*++ # peak 93 # SUP 3.64 Upper HG LEU 66 - QD PHE 70 4.66 6 0.08 0.51 + + + ++* # peak 139 # SUP 3.63 Upper QE PHE 60 - HN LEU 66 4.53 12 0.13 0.32 +++ ++ ++ +* + ++ # peak 148 # SUP 3.07 Upper QE PHE 60 - HG LEU 66 4.70 14 0.18 0.41 ++++++++++++ +* # peak 157 # SUP 3.85 Upper HN LEU 66 - QE PHE 70 4.44 20 0.43 0.64 +++++++++++++++*++++ # peak 166 # SUP 3.05 Upper HA LYS+ 67 - QE PHE 70 3.78 8 0.11 0.43 *++ + + ++ + # peak 170 # SUP 7.98 HA PHE 70 - QE PHE 70 # SUP 5.52 Upper HD3 ARG+ 52 - QE TYR 59 4.41 7 0.08 0.24 + +* + + ++ # peak 221 # SUP 3.52 HD2 ARG+ 52 - QE TYR 59 # SUP 3.65 Upper HG3 ARG+ 52 - QE TYR 59 5.50 6 0.05 0.21 *+ + + ++ # peak 226 # SUP 3.49 Upper QD1 LEU 45 - QE TYR 59 4.42 10 0.14 0.67 + +++ +++* + + # peak 228 # SUP 2.00 Angle PSI THR 68 309.00 329.00 14 6.96 10.95 * +++ + + ++++++++ Angle PSI PHE 70 329.00 5.00 6 4.37 8.43 *++ ++ + Angle PSI LYS+ 73 314.00 334.00 8 3.89 8.91 +++ +* ++ + Angle PHI ASP- 74 285.00 305.00 6 3.65 7.79 + * ++ + + Angle PHI HIS 75 286.00 306.00 16 6.68 11.14 ++ + ++++++++++ +*+ Angle PHI ARG+ 78 287.00 307.00 14 6.28 11.28 + +++ ++++++ ++ +* Angle PSI ARG+ 78 312.00 332.00 12 5.19 7.70 +++ *++ + +++++ 62 violated distance constraints. 7 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.75 +/- 0.18 A (0.49..1.16 A) Average heavy atom RMSD to mean : 1.41 +/- 0.15 A (1.09..1.69 A)