Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 25.85 50 41.1 0.95 22 22.3 0.40 15 191.9 15.08 2 26.71 47 42.0 1.05 28 23.1 0.39 16 204.7 17.40 3 27.01 57 42.2 1.09 25 22.8 0.39 10 155.7 15.89 4 27.70 57 41.3 1.29 24 22.8 0.38 16 192.4 19.76 5 28.08 53 43.0 0.99 27 24.6 0.39 19 199.1 15.14 6 28.17 51 39.2 1.01 29 22.6 0.55 14 236.6 26.40 7 29.07 62 46.6 0.99 23 24.3 0.43 14 165.3 14.36 8 29.13 55 41.8 1.17 31 26.1 0.66 14 167.7 14.69 9 29.29 61 44.2 0.94 25 28.1 0.59 18 169.1 14.31 10 29.74 52 39.8 0.96 33 26.7 0.48 15 230.2 34.81 11 29.98 58 47.5 0.96 26 24.6 0.36 13 164.1 17.21 12 30.00 54 44.9 1.12 24 23.3 0.49 11 170.3 15.50 13 30.23 58 44.7 1.05 24 24.9 0.42 12 146.1 11.22 14 30.33 55 44.8 1.23 22 23.3 0.56 19 187.0 14.40 15 30.36 61 45.0 1.44 25 25.5 0.37 16 205.0 19.28 16 30.43 63 46.4 1.18 23 21.4 0.50 14 154.1 16.03 17 30.67 61 45.0 1.00 27 25.5 0.45 15 202.0 17.92 18 30.69 50 43.8 1.02 23 23.5 0.45 16 228.1 26.33 19 31.79 57 45.0 1.08 35 27.7 0.39 15 224.6 27.35 20 31.81 52 44.3 1.12 26 26.8 0.39 12 204.1 17.87 Ave 29.35 56 43.6 1.08 26 24.5 0.45 15 189.9 18.55 +/- 1.60 4 2.2 0.13 3 1.8 0.08 2 26.8 5.65 Min 25.85 47 39.2 0.94 22 21.4 0.36 10 146.1 11.22 Max 31.81 63 47.5 1.44 35 28.1 0.66 19 236.6 34.81 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.30 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HA ALA 55 - HN ALA 96 4.58 6 0.26 1.12 + + + + +* # peak 129 # SUP 0.67 HA LEU 54 - HN ALA 96 # SUP 1.48 HA GLN 81 - HN ALA 96 # SUP 0.24 Upper HG2 GLN 81 - HN GLU- 90 4.62 10 0.29 0.78 * +++ ++ + + ++ # peak 209 # SUP 1.84 Upper HG3 PRO 37 - HN GLU- 40 3.64 10 0.27 0.62 +++ ++ ++ + *+ # peak 272 # SUP 0.99 HN GLU- 40 - HB2 LYS+ 80 # SUP 0.02 Upper HN PHE 60 - QE PHE 60 4.81 12 0.30 0.43 + + +++ *+ ++ ++ + # peak 319 # SUP 4.93 Upper HG3 ARG+ 71 - HN LYS+ 73 4.50 9 0.23 0.53 ++ + +*++ + + # peak 407 # SUP 1.60 HB3 LYS+ 67 - HN LYS+ 73 # SUP 0.09 HN LYS+ 73 - HB2 ARG+ 78 # SUP 0.30 HB3 LEU 66 - HN LYS+ 73 # SUP 0.08 HN LYS+ 73 - HB3 LYS+ 77 # SUP 0.08 Upper HN HIS 69 - HB3 PHE 70 4.69 18 0.44 0.79 ++++++++ ++*+++++ ++ # peak 491 # SUP 5.23 Upper HN HIS 69 - HZ PHE 70 4.89 19 0.50 0.69 +++++++*+++ ++++++++ # peak 495 # SUP 5.06 Upper HA PHE 41 - HN ASP- 42 3.29 8 0.24 0.35 +++ + + * ++ # peak 496 # SUP 4.37 Upper HG LEU 54 - HN LEU 82 3.61 6 0.22 1.23 + ++ +* + # peak 532 # SUP 1.62 Upper HB2 LEU 54 - HN LYS+ 80 4.74 8 0.24 0.52 +++++ * + + # peak 549 # SUP 2.45 Upper HG3 ARG+ 78 - HN LYS+ 80 3.87 20 0.73 1.05 +++++++++++++++++++* # peak 551 # SUP 3.66 Upper HB3 ASN 65 - HN LYS+ 67 4.85 9 0.23 0.47 * +++ +++ ++ # peak 569 # SUP 3.98 Upper HG2 LYS+ 77 - HN LEU 79 3.69 20 0.79 1.18 +++++++++++++++*++++ # peak 578 # SUP 2.53 Upper HN LEU 79 - HD2 LYS+ 80 3.84 7 0.29 0.59 ++ + ++ +* # peak 588 # SUP 4.90 HN LEU 79 - HG3 LYS+ 80 # SUP 6.51 HN LEU 79 - HG2 LYS+ 80 # SUP 5.01 HG2 LYS+ 76 - HN LEU 79 # SUP 1.81 Upper HG3 ARG+ 71 - HN SER 72 4.18 13 0.40 0.60 ++ + + ++ +*++++ + # peak 626 # SUP 5.77 Upper HN ARG+ 58 - HG3 ARG+ 58 3.92 10 0.31 0.57 ++ + * ++ + ++ + # peak 651 # SUP 4.67 Upper HN ARG+ 78 - HG3 ARG+ 78 3.78 8 0.21 0.46 * ++ + ++ ++ # peak 767 # SUP 7.74 HB3 PRO 43 - HN LEU 45 # SUP 2.55 Upper HN LEU 45 - HD2 PRO 46 4.57 8 0.24 0.48 + + + + +* ++ # peak 786 # SUP 6.26 Upper HA PRO 43 - HN LEU 45 4.69 7 0.25 0.67 + + + + +* + # peak 789 # SUP 2.28 Upper HN ASP- 44 - HG LEU 45 4.76 6 0.15 0.67 ++ + + * + # peak 844 # SUP 3.78 Upper HN GLY 49 - HB3 LEU 50 4.68 9 0.23 0.44 + ++ ++* + + + # peak 865 # SUP 4.24 Upper HN GLY 49 - QE TYR 59 5.02 9 0.29 0.55 +++ +++ + + * # peak 873 # SUP 2.79 Upper HN ALA 95 - HA ALA 96 4.14 20 0.63 0.89 ++++++++++++++++*+++ # peak 970 # SUP 1.00 Upper HB3 GLN 81 - HA GLN 89 3.82 12 0.41 1.05 + + ++ + +* + ++++ # peak 264 # SUP 1.02 Upper HB3 PRO 37 - HA GLU- 40 3.64 8 0.29 0.56 ++ + + + +* + # peak 276 # SUP 0.75 Upper HA GLU- 40 - HG2 LYS+ 80 3.77 6 0.23 0.37 + + ++ +* # peak 280 # SUP 1.44 HA GLU- 40 - HG3 LYS+ 80 # SUP 1.49 Upper HA LEU 50 - QD2 LEU 50 3.27 7 0.26 0.46 ++ + ++ * + # peak 319 # SUP 4.97 Upper HB3 ASP- 42 - HD3 PRO 43 4.20 9 0.23 0.48 ++ ++ + +++ * # peak 393 # SUP 3.66 Upper HB3 PRO 37 - HD3 PRO 43 3.58 11 0.39 0.97 + ++ ++ +*++ ++ # peak 408 # SUP 3.72 Upper HA ALA 92 - HG2 GLU- 93 3.67 12 0.39 0.90 ++++ +++ + +*++ # peak 573 # SUP 3.74 HG2 GLU- 93 - HA ARG+ 94 # SUP 3.38 HA GLN 89 - HG2 GLU- 93 # SUP 0.94 Upper HB3 GLU- 91 - HA ALA 92 3.46 6 0.26 0.84 + + ++ +* # peak 683 # SUP 2.65 HA GLN 89 - HB3 GLU- 91 # SUP 0.29 HA GLN 89 - HB3 GLU- 90 # SUP 1.87 HB3 GLU- 90 - HA ALA 92 # SUP 0.72 HB3 GLU- 90 - HA ARG+ 94 # SUP 0.32 Upper HB3 GLU- 91 - HG2 GLU- 93 2.57 18 0.67 1.07 +++ + +++++*++++++++ # peak 702 # SUP 2.45 HB3 GLU- 90 - HG2 GLU- 93 # SUP 1.33 Upper HG3 PRO 37 - HG3 PRO 43 2.40 9 0.29 0.76 + ++ + + + +*+ # peak 765 # SUP 2.64 Upper HG LEU 45 - HD2 ARG+ 52 4.86 8 0.23 0.65 + + ++* + + + # peak 822 # SUP 0.71 HG LEU 45 - HB2 TYR 59 # SUP 1.33 Upper HB3 LEU 54 - HG3 LYS+ 80 3.36 15 0.57 1.44 +++++++ + + + *++++ # peak 870 # SUP 0.02 HB3 LEU 54 - HG2 LYS+ 80 # SUP 0.02 HG3 LYS+ 80 - HB3 ARG+ 94 # SUP 0.02 HG2 LYS+ 80 - HB3 ARG+ 94 # SUP 0.02 Upper HD2 PRO 46 - HB2 ARG+ 52 4.17 7 0.23 0.58 + * + + ++ + # peak 956 # SUP 0.75 HD2 PRO 46 - HG LEU 50 # SUP 0.74 Upper HG LEU 45 - QD2 LEU 50 3.76 20 0.57 0.97 ++++++*+++++++++++++ # peak 1260 # SUP 3.00 Upper QD2 LEU 54 - HA LEU 82 3.38 12 0.38 0.80 + + ++++ ++ + +*+ # peak 1361 # SUP 2.88 Upper HN HIS 69 - HA PHE 70 4.54 20 0.51 0.58 +++++++++++*++++++++ # peak 1514 # SUP 5.79 Upper HG12 ILE 61 - HA ASN 65 4.88 13 0.34 0.50 + ++++ + ++ +++* + # peak 1584 # SUP 1.22 Upper HB3 PHE 41 - QD1 LEU 50 4.46 14 0.39 0.82 +*+ ++++ ++ + ++++ # peak 1610 # SUP 0.63 HB2 PHE 41 - QD1 LEU 50 # SUP 0.75 Upper HB2 LEU 82 - HN ALA 96 3.81 7 0.21 0.56 + * ++ + + + # peak 1673 # SUP 1.50 Upper HN GLY 49 - QD1 LEU 50 4.40 7 0.24 0.56 ++ *+ ++ + # peak 1686 # SUP 4.73 Upper HB3 ASP- 42 - HB2 LEU 45 4.97 7 0.20 0.61 ++ + ++ * + # peak 1705 # SUP 4.73 Upper HA PHE 41 - HB3 ASP- 42 5.50 14 0.34 0.45 + ++ * +++ +++++++ # peak 1711 # SUP 4.08 Upper QD2 LEU 54 - HG3 ARG+ 78 4.57 9 0.28 0.75 ++ + +++ ++ * # peak 1734 # SUP 1.73 Upper HD2 ARG+ 58 - HB2 TYR 59 3.13 9 0.26 0.40 + *++ ++ + + + # peak 1772 # SUP 5.33 Upper HA LEU 45 - HB2 TYR 59 4.92 9 0.35 0.77 + +++ *+ + ++ # peak 1779 # SUP 1.91 Upper HB2 TYR 87 - HN TYR 101 3.77 7 0.24 0.58 *+ + + + + + # peak 1811 # SUP 4.17 HB3 TYR 87 - HN TYR 101 # SUP 4.62 Upper HN GLU- 90 - HG2 GLU- 93 3.93 12 0.29 0.83 ++ + ++ + +++ *++ # peak 1840 # SUP 1.71 Upper HA THR 68 - HA HIS 69 4.09 20 0.55 0.59 +++++++++++*++++++++ # peak 1891 # SUP 4.71 HA THR 68 - HB2 SER 72 # SUP 1.16 Upper HA HIS 51 - HG LEU 66 3.93 14 0.45 0.76 + ++ + ++++* + ++++ # peak 1897 # SUP 2.47 Upper HN LEU 66 - HG LEU 66 4.26 7 0.21 0.38 + + + + + +* # peak 1900 # SUP 7.60 Upper QD2 LEU 45 - HA2 GLY 49 4.38 17 0.83 1.17 +++ ++*+++++++++ ++ # peak 1998 # SUP 2.96 Upper QD1 LEU 45 - HD3 PRO 46 3.95 8 0.21 0.60 * ++ +++ + + # peak 2062 # SUP 7.21 Upper HA1 GLY 47 - HA ILE 61 4.05 8 0.27 0.71 + +++ + + * + # peak 2077 # SUP 1.17 HA1 GLY 47 - HA1 GLY 49 # SUP 2.20 Upper HB2 LEU 45 - HD3 ARG+ 52 4.15 6 0.20 0.63 ++* + + + # peak 2127 # SUP 0.71 HD3 ARG+ 52 - QD2 LEU 54 # SUP 0.08 Upper HA LEU 66 - HA HIS 69 4.62 20 0.51 0.94 +++++++++++++++*++++ # peak 2178 # SUP 2.25 Upper HA LYS+ 73 - HG2 LYS+ 77 4.09 20 0.56 0.75 ++++++++*+++++++++++ # peak 2187 # SUP 5.24 Upper HN GLN 81 - HG2 GLN 81 4.18 9 0.24 0.45 ++ *+ + + +++ # peak 2213 # SUP 5.30 Upper HB2 SER 72 - HE1 HIS 75 4.94 17 0.61 1.11 ++ + ++++++ +++++++* # peak 49 # SUP 0.71 HA CYS 56 - HE1 HIS 75 # SUP 0.02 Upper HA HIS 75 - HE1 HIS 75 4.96 10 0.28 0.85 + ++ + +++ *++ # peak 50 # SUP 1.54 Upper HE1 HIS 75 - HB2 ARG+ 78 4.44 14 0.52 1.14 + + + ++ ++++++*++ # peak 54 # SUP 2.41 HB3 LEU 54 - HE1 HIS 75 # SUP 0.16 HB3 LEU 66 - HE1 HIS 75 # SUP 0.02 Upper HA VAL 84 - QD TYR 87 4.51 11 0.44 0.96 ++ + + + *++++ + # peak 77 # SUP 0.75 QD TYR 87 - HA GLN 89 # SUP 0.48 Upper HD2 ARG+ 58 - QD TYR 59 3.44 6 0.22 0.64 + * ++ + + # peak 88 # SUP 5.77 HB2 CYS 53 - QD TYR 59 # SUP 2.59 Upper QD PHE 60 - QD1 LEU 66 3.70 6 0.21 0.88 * + ++ + + # peak 113 # SUP 7.00 Upper HA CYS 53 - QD PHE 70 4.70 6 0.20 0.71 ++ ++ * + # peak 133 # SUP 1.50 Upper QE PHE 60 - HN LEU 66 4.06 13 0.35 0.58 + +++ + +*++ +++ + # peak 148 # SUP 3.06 QE PHE 60 - HN ARG+ 71 # SUP 0.24 Upper HB2 CYS 53 - QE PHE 60 3.95 6 0.18 0.44 + + + + * + # peak 152 # SUP 2.96 HD2 ARG+ 58 - QE PHE 60 # SUP 5.19 Upper QE PHE 60 - HG LEU 66 4.21 12 0.34 0.63 +*+ + ++ + +++ ++ # peak 157 # SUP 3.83 QE PHE 60 - QD1 ILE 61 # SUP 4.74 Upper HN LEU 66 - QE PHE 70 3.97 20 0.71 0.95 +++++*++++++++++++++ # peak 166 # SUP 3.03 Upper HA LYS+ 67 - QE PHE 70 3.39 7 0.18 0.62 + * ++ + + + # peak 170 # SUP 7.39 HA PHE 70 - QE PHE 70 # SUP 5.94 Upper HA PHE 70 - HZ PHE 70 5.01 7 0.21 0.62 + + *+ + + + # peak 178 # SUP 5.22 HA LYS+ 67 - HZ PHE 70 # SUP 5.66 HA THR 68 - HZ PHE 70 # SUP 4.25 Upper QD1 LEU 50 - QE TYR 59 4.61 7 0.19 0.76 ++ ++ + * + # peak 227 # SUP 1.97 QE TYR 59 - HG LEU 66 # SUP 0.70 Upper QG2 VAL 84 - QE TYR 87 4.92 7 0.27 0.96 + + + *+ + + # peak 239 # SUP 0.75 Angle PSI HIS 51 112.00 150.00 19 9.82 15.77 ++++++++++++++ ++*++ Angle PSI THR 64 309.00 329.00 6 3.21 14.37 * + ++ + + Angle PSI THR 68 309.00 329.00 18 10.70 15.39 + +++++++*+++ ++++++ Angle PHI PHE 70 266.00 302.00 10 6.87 16.03 ++ + ++ ++ ++* Angle PHI ASP- 74 285.00 305.00 10 5.09 11.47 ++ ++ *+++ ++ Angle PHI HIS 75 286.00 306.00 6 3.31 7.93 * + ++ + + Angle PHI LYS+ 76 285.00 305.00 11 5.17 14.18 * + ++++ ++++ + Angle PHI LYS+ 77 285.00 305.00 9 5.90 17.40 *+ ++ + +++ + Angle PSI ARG+ 78 312.00 332.00 6 2.59 11.09 + + ++ *+ Angle PHI LEU 79 285.00 305.00 14 7.24 20.10 ++++++ +++ ++ +*+ Angle PHI LYS+ 80 286.00 306.00 8 6.48 27.35 + + + + + + *+ Angle PSI GLN 81 312.00 338.00 10 7.98 34.81 + +++* + + + ++ Angle PHI LEU 82 271.00 301.00 11 6.84 22.25 + +++* + ++ + ++ Angle PSI GLN 89 305.00 355.00 6 3.33 15.89 +*++ + + Angle PHI GLU- 90 283.00 303.00 11 5.64 15.64 ++*++ ++ ++ ++ Angle PSI GLU- 90 311.00 331.00 11 6.40 17.92 ++ + + + ++++* + Angle PHI GLU- 91 273.00 305.00 9 4.96 15.35 ++ + + + +++ * Angle PSI GLU- 93 312.00 332.00 14 8.68 19.10 ++ +++ +++ +++*++ Angle PHI ARG+ 94 287.00 307.00 13 7.78 21.02 ++ +++ +++ ++++* Angle PSI ARG+ 94 309.00 333.00 7 4.72 24.87 + * + + ++ + Angle PHI ALA 95 276.00 304.00 13 7.56 26.40 ++ ++*+++ + +++ + 75 violated distance constraints. 21 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.65 +/- 0.14 A (0.48..1.10 A) Average heavy atom RMSD to mean : 1.25 +/- 0.16 A (0.98..1.62 A)