Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 10.69 75 21.3 0.61 12 14.8 0.34 7 109.7 10.10 2 11.37 74 21.7 0.64 10 16.5 0.31 10 129.6 12.01 3 11.66 84 23.0 0.59 10 16.6 0.34 6 100.4 12.02 4 11.67 81 23.2 0.62 8 15.7 0.33 8 106.2 10.37 5 12.00 83 23.1 0.59 11 16.2 0.34 9 108.2 14.31 6 12.06 80 22.8 0.60 14 17.5 0.41 6 108.1 10.74 7 12.18 84 23.0 0.57 13 16.8 0.39 8 119.1 12.19 8 12.36 76 23.0 0.60 17 16.9 0.42 6 104.4 10.27 9 12.46 87 24.1 0.71 11 17.0 0.30 7 106.8 12.46 10 12.72 76 22.4 0.63 14 17.7 0.47 9 116.9 13.88 11 13.02 76 22.0 0.54 18 17.4 0.47 9 124.4 14.27 12 13.16 85 23.9 0.55 16 17.5 0.36 10 141.0 15.51 13 13.18 85 24.6 0.71 13 17.4 0.38 6 100.9 13.90 14 13.23 84 23.9 0.63 16 19.1 0.35 8 109.0 9.41 15 13.25 86 25.2 0.56 14 18.8 0.32 7 104.0 13.60 16 13.26 86 25.5 0.67 13 18.2 0.39 7 108.1 9.80 17 13.40 82 24.7 0.62 15 17.9 0.37 8 104.3 12.07 18 13.44 84 24.9 0.58 14 17.7 0.58 8 107.5 9.67 19 13.48 80 23.8 1.11 13 16.9 0.56 8 124.2 12.06 20 13.52 73 23.2 0.63 18 18.4 0.38 8 122.9 13.71 Ave 12.61 81 23.5 0.64 14 17.3 0.39 8 112.8 12.12 +/- 0.80 4 1.1 0.12 3 1.0 0.07 1 10.5 1.78 Min 10.69 73 21.3 0.54 8 14.8 0.30 6 100.4 9.41 Max 13.52 87 25.5 1.11 18 19.1 0.58 10 141.0 15.51 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 HA VAL 84 - HN GLU- 85 3.26 13 0.20 0.38 ++++ + +++ ++++* # peak 18 # SUP 3.62 Upper HN ASP- 36 - HG2 PRO 37 4.06 12 0.10 0.18 ++++ +++* + + ++ # peak 93 # SUP 3.56 Upper HN ASP- 36 - HG3 PRO 37 4.22 8 0.14 0.37 + + ++ *+ ++ # peak 118 # SUP 3.72 Upper HB3 GLU- 93 - HN ARG+ 94 3.89 10 0.12 0.48 +++ + ++++ * + # peak 173 # SUP 4.54 Upper HA GLU- 93 - HN ARG+ 94 3.48 12 0.11 0.15 *++ ++ ++++++ + # peak 174 # SUP 4.54 Upper HA GLN 89 - HN GLU- 90 3.34 11 0.12 0.26 +*+ + ++ + + +++ # peak 203 # SUP 1.63 HN GLU- 90 - HA ALA 92 # SUP 0.93 HN GLU- 90 - HA GLU- 93 # SUP 0.88 Upper HN GLU- 90 - HG2 GLU- 93 4.07 20 0.32 0.54 ++++++++++++++++++*+ # peak 204 # SUP 1.54 Upper HN THR 64 - HA ASN 65 4.58 20 0.37 0.43 ++*+++++++++++++++++ # peak 248 # SUP 3.06 Upper HA PRO 86 - HN TYR 87 3.12 12 0.22 0.42 + +++ ++ ++ + + +* # peak 251 # SUP 3.31 Upper QB ALA 92 - HN GLU- 93 3.53 7 0.08 0.25 +++ ++ * + # peak 297 # SUP 3.52 Upper HN PHE 60 - HB ILE 61 4.37 17 0.18 0.40 ++ ++ ++++++++ +++*+ # peak 325 # SUP 5.68 HG3 PRO 46 - HN PHE 60 # SUP 1.03 Upper HN ASN 38 - HB3 GLU- 40 4.14 16 0.14 0.29 +++++++ ++++*++ ++ # peak 342 # SUP 1.97 Upper HN LEU 54 - HB2 LEU 82 4.76 18 0.23 0.43 +++*+++++++++++ +++ # peak 400 # SUP 0.75 HB2 ARG+ 52 - HN LEU 54 # SUP 0.98 Upper HN LYS+ 73 - HB3 LYS+ 76 4.53 19 0.24 0.42 +++++++++++++ *+++++ # peak 407 # SUP 0.75 HG3 ARG+ 71 - HN LYS+ 73 # SUP 1.84 HN LYS+ 73 - HB3 LYS+ 77 # SUP 1.33 Upper HN HIS 51 - HN ARG+ 52 4.33 13 0.13 0.23 ++ ++ ++++ + +*++ # peak 438 # SUP 4.23 Upper HB2 PHE 41 - HN HIS 51 5.28 16 0.24 0.48 +++++++ +++*+++++ # peak 441 # SUP 2.20 HB3 PHE 41 - HN HIS 51 # SUP 2.39 Upper HN HIS 69 - HB3 PHE 70 4.72 19 0.26 0.43 +++++++++ ++++*+++++ # peak 491 # SUP 5.11 Upper HN ASP- 42 - QD2 LEU 45 5.11 18 0.29 0.49 +++++ ++++++++ +++*+ # peak 504 # SUP 1.50 Upper HN GLN 81 - HG3 GLN 81 4.19 7 0.06 0.18 * +++ ++ + # peak 512 # SUP 5.67 Upper HN GLN 81 - HG2 GLN 81 4.32 7 0.09 0.30 + +++ ++ * # peak 513 # SUP 5.59 Upper HD3 LYS+ 80 - HN GLN 81 4.73 14 0.22 0.45 +++++ + + ++ ++++* # peak 516 # SUP 6.80 Upper HN HIS 75 - HB3 LYS+ 77 3.65 19 0.21 0.32 ++++++++++* ++++++++ # peak 519 # SUP 6.10 HN HIS 75 - HB3 LYS+ 76 # SUP 5.62 HG3 ARG+ 71 - HN HIS 75 # SUP 4.49 Upper HN HIS 75 - HG2 LYS+ 77 4.92 11 0.11 0.24 + ++ +++ ++*++ # peak 530 # SUP 2.87 HN HIS 75 - HG2 ARG+ 78 # SUP 1.41 Upper HG3 ARG+ 78 - HN LYS+ 80 3.90 19 0.29 0.37 ++++++++++ *++++++++ # peak 551 # SUP 3.28 Upper HN LEU 79 - HG LEU 79 3.77 9 0.12 0.37 * + +++ + ++ + # peak 585 # SUP 8.75 Upper HN LEU 79 - HG2 LYS+ 80 3.86 15 0.20 0.44 +++ +++++ +++ + +* + # peak 588 # SUP 5.14 HN LEU 79 - HD2 LYS+ 80 # SUP 5.43 HN LEU 79 - HG3 LYS+ 80 # SUP 6.18 HG2 LYS+ 76 - HN LEU 79 # SUP 1.27 Upper HN LYS+ 76 - HG2 LYS+ 76 4.20 13 0.19 0.43 + +++ +++*++ ++ + # peak 612 # SUP 6.64 Upper HN ARG+ 71 - HD3 ARG+ 71 4.70 8 0.08 0.30 + + ++ + + * + # peak 647 # SUP 5.15 Upper HN ARG+ 58 - HG2 LYS+ 76 4.66 11 0.10 0.19 + ++ +++ ++ + * + # peak 657 # SUP 1.74 Upper HN SER 83 - HN GLU- 85 4.79 11 0.17 0.56 ++++++ +*++ + # peak 673 # SUP 1.72 Upper HN ARG+ 52 - HG2 ARG+ 52 4.58 10 0.09 0.23 + + ++ + +++ + * # peak 742 # SUP 7.09 HB3 LEU 50 - HN ARG+ 52 # SUP 1.72 Upper HN CYS 53 - QD1 LEU 66 4.48 15 0.17 0.40 ++ + +++++ ++++++* # peak 764 # SUP 1.50 Upper HN LEU 45 - HD2 PRO 46 4.60 11 0.10 0.16 ++ *++ + +++ + + # peak 786 # SUP 7.58 Upper HG LEU 54 - HN ALA 55 4.61 16 0.19 0.43 + ++++++++ + *+++++ # peak 799 # SUP 6.60 Upper HN LYS+ 77 - HG3 ARG+ 78 5.08 13 0.17 0.41 + ++ ++++* +++++ # peak 836 # SUP 4.11 Upper HB3 GLU- 40 - HN ASP- 44 4.41 20 0.40 0.51 ++++++++++++++++++*+ # peak 843 # SUP 1.44 Upper HG LEU 45 - HN GLY 49 4.71 8 0.09 0.29 ++ ++ ++* + # peak 865 # SUP 4.82 HN GLY 49 - HB3 LEU 50 # SUP 3.86 Upper HA PRO 46 - HN GLY 49 5.11 10 0.09 0.21 + ++ +* + + + + + # peak 871 # SUP 2.28 Upper HN GLY 49 - HG LEU 50 4.97 8 0.12 0.53 + ++++ + * + # peak 872 # SUP 5.10 Upper HB3 PHE 60 - HN ASP- 62 4.36 18 0.20 0.34 +++++ +++++++* +++++ # peak 879 # SUP 5.97 Upper HB3 LEU 45 - HN GLY 48 5.27 9 0.10 0.29 + + + *++ +++ # peak 1478 # SUP 4.44 HN GLY 48 - HB2 LEU 50 # SUP 1.27 Upper HN PHE 41 - HB2 ASP- 42 5.34 13 0.14 0.39 ++++++* + ++ ++ + # peak 1511 # SUP 3.23 HB3 ASP- 36 - HN PHE 41 # SUP 0.44 Upper HA GLN 81 - HA VAL 84 3.60 13 0.19 1.11 + ++ ++++ ++++*+ # peak 108 # SUP 2.23 HA LYS+ 80 - HA VAL 84 # SUP 0.85 Upper HB3 GLN 81 - HA GLN 89 3.99 20 0.30 0.55 ++++++++*+++++++++++ # peak 264 # SUP 0.75 Upper HB3 PRO 37 - HA GLU- 40 3.80 20 0.38 0.54 ++++++++++++++*+++++ # peak 276 # SUP 1.79 Upper HA GLU- 40 - HG3 PRO 43 3.34 20 0.44 0.60 +++++*++++++++++++++ # peak 277 # SUP 2.53 HA GLU- 40 - HB3 PRO 43 # SUP 0.99 HG2 PRO 37 - HA GLU- 40 # SUP 3.30 Upper HG LEU 45 - HA LEU 50 3.90 19 0.40 0.71 ++++++ +*+++++++++++ # peak 316 # SUP 1.67 Upper HA ARG+ 52 - HD3 ARG+ 52 4.85 7 0.07 0.20 + ++ ++ * + # peak 332 # SUP 6.39 Upper HB3 GLU- 40 - HD2 PRO 43 3.07 17 0.36 0.55 *+++++++++++++ ++ + # peak 402 # SUP 2.14 Upper HA PHE 41 - HD3 PRO 43 3.90 17 0.43 0.71 +++++ +++++*+ +++++ # peak 404 # SUP 2.06 Upper HG2 ARG+ 71 - HD3 ARG+ 71 2.55 11 0.11 0.32 + + +++ + + ++ *+ # peak 477 # SUP 3.97 Upper HB3 GLU- 93 - HG2 GLU- 93 2.40 10 0.11 0.32 + ++ * +++++ + # peak 570 # SUP 3.45 Upper HG2 GLN 81 - HA GLN 89 3.87 11 0.15 0.44 +++ +++ * ++ ++ # peak 595 # SUP 3.87 Upper HB2 LYS+ 80 - HB3 SER 88 4.09 9 0.13 0.45 +++ ++ + * ++ # peak 635 # SUP 0.02 HA LEU 79 - HB2 LYS+ 80 # SUP 0.02 Upper HB2 ARG+ 71 - HB3 SER 72 4.14 11 0.14 0.41 + + ++ + + +*+++ # peak 678 # SUP 4.02 Upper QD2 LEU 54 - HA LEU 82 3.12 7 0.08 0.18 *++ + + + + # peak 906 # SUP 4.05 Upper HB2 ASP- 44 - HA LEU 45 3.40 20 0.32 0.53 ++++++*+++++++++++++ # peak 1058 # SUP 4.85 Upper HG LEU 45 - QD2 LEU 50 3.93 8 0.11 0.50 + ++* + + + + # peak 1260 # SUP 1.67 Upper HA LEU 50 - QD1 LEU 50 3.87 10 0.11 0.24 *+ + +++ + + ++ # peak 1266 # SUP 7.23 Upper HB3 ARG+ 58 - HG2 LYS+ 76 3.98 7 0.10 0.52 +* ++ ++ + # peak 1519 # SUP 2.25 Upper HB2 ARG+ 58 - HG2 LYS+ 76 4.19 17 0.24 0.48 +++++ ++++++++++ *+ # peak 1520 # SUP 2.25 Upper HB3 ARG+ 58 - HZ PHE 60 5.50 8 0.10 0.46 + + + ++ * ++ # peak 1529 # SUP 3.19 Upper HA PHE 60 - HB ILE 61 4.94 15 0.17 0.26 +*++ ++ +++ ++++ ++ # peak 1577 # SUP 6.21 Upper HA1 GLY 47 - HG12 ILE 61 5.02 6 0.09 0.46 + *+ + + + # peak 1583 # SUP 1.50 HG12 ILE 61 - HA ASP- 62 # SUP 4.05 Upper HA PHE 60 - HG13 ILE 61 5.41 14 0.18 0.30 ++++ +* +++ + ++ ++ # peak 1588 # SUP 5.72 Upper HB2 PHE 41 - HN LEU 50 4.13 16 0.14 0.25 +++ ++++ +*+ +++ +++ # peak 1616 # SUP 2.25 HB3 PHE 41 - HN LEU 50 # SUP 2.68 Upper HN GLU- 40 - HB3 PHE 41 4.60 6 0.07 0.18 + + + +*+ # peak 1618 # SUP 2.15 HN GLU- 40 - HB2 PHE 41 # SUP 2.32 Upper HA LEU 79 - HB2 LEU 82 4.85 15 0.22 0.40 ++ + +++*++++ +++ + # peak 1678 # SUP 2.24 Upper HG LEU 54 - HA LEU 82 3.55 18 0.23 0.44 +++++*++++++++ ++++ # peak 1682 # SUP 2.21 Upper HB3 LEU 54 - QB ALA 55 4.58 9 0.09 0.14 + + ++*++ + + # peak 1721 # SUP 5.40 HB3 LEU 54 - QB ALA 57 # SUP 1.46 Upper HG3 ARG+ 78 - HG LEU 82 4.77 20 0.34 0.52 +++++++++++++++++++* # peak 1734 # SUP 0.98 HG2 PRO 37 - HB2 LEU 45 # SUP 0.13 Upper HB3 PRO 46 - HB2 TYR 59 5.50 17 0.17 0.34 ++++++++ ++++++*++ # peak 1771 # SUP 2.74 Upper HN ASP- 62 - HB3 ASN 65 4.77 20 0.53 0.64 +*++++++++++++++++++ # peak 1791 # SUP 5.28 Upper HB2 TYR 87 - QB ALA 92 5.14 7 0.08 0.39 + + + + ++ * # peak 1814 # SUP 1.20 HB3 TYR 87 - QB ALA 92 # SUP 1.75 Upper HN ALA 55 - HB2 CYS 56 5.04 9 0.09 0.19 ++ + +*+ + + + # peak 1826 # SUP 3.61 Upper HA THR 68 - HG3 ARG+ 71 4.06 7 0.08 0.28 + * ++ + + + # peak 1886 # SUP 4.70 Upper HA THR 68 - HD3 ARG+ 71 4.39 11 0.17 0.47 + ++ + ++ + + +* + # peak 1888 # SUP 3.05 Upper HA THR 68 - HA HIS 69 4.27 20 0.45 0.49 ++++++++++++++*+++++ # peak 1891 # SUP 5.42 Upper HG LEU 66 - QD PHE 70 4.17 20 0.43 0.57 +++++*++++++++++++++ # peak 1902 # SUP 3.66 HG LEU 66 - HN HIS 69 # SUP 5.35 Upper HD21 ASN 65 - HG LEU 66 4.21 20 0.35 0.56 +++++++++++++++++++* # peak 1904 # SUP 4.90 Upper HG3 LYS+ 76 - HN LYS+ 77 5.24 8 0.10 0.32 + +++ + + * + # peak 1923 # SUP 8.08 Upper HB2 TYR 59 - HG LEU 79 4.38 6 0.07 0.33 + * + + + + # peak 1952 # SUP 3.70 Upper HG2 ARG+ 52 - HB2 LEU 79 3.79 20 0.33 0.51 +++++++*++++++++++++ # peak 1959 # SUP 1.25 Upper HD3 ARG+ 78 - HG LEU 79 4.22 8 0.12 0.40 + + + + + +* + # peak 1988 # SUP 4.18 HD3 ARG+ 58 - HG LEU 79 # SUP 1.41 Upper HB2 CYS 56 - HG2 LYS+ 76 4.91 15 0.22 0.44 ++++ +++++ + ++++ * # peak 2018 # SUP 0.75 Upper HB3 CYS 56 - HG2 LYS+ 76 4.62 6 0.07 0.26 + +*+ + + # peak 2021 # SUP 0.75 Upper HB3 CYS 56 - HB2 ARG+ 58 4.74 9 0.09 0.35 +++ +* + ++ + # peak 2023 # SUP 3.93 HB3 CYS 56 - QD2 LEU 82 # SUP 0.75 Upper HG3 ARG+ 71 - HB3 HIS 75 3.79 20 0.24 0.42 +++++++++++++++++++* # peak 2027 # SUP 2.85 HG3 ARG+ 71 - HB2 HIS 75 # SUP 1.91 HB3 HIS 75 - HB3 LYS+ 77 # SUP 2.75 Upper HB2 HIS 51 - HB2 LEU 66 4.94 12 0.15 0.32 + +++ ++*++++ + # peak 2029 # SUP 0.75 HB2 HIS 51 - QG2 ILE 61 # SUP 1.00 Upper QD1 LEU 50 - HB2 HIS 51 4.57 6 0.05 0.16 + + * +++ # peak 2030 # SUP 4.09 Upper HB3 HIS 51 - HB2 LEU 66 5.46 9 0.10 0.29 *+++ ++ + + + # peak 2032 # SUP 0.75 HB3 HIS 51 - QG2 ILE 61 # SUP 1.37 Upper HG3 PRO 37 - HA GLU- 40 4.25 9 0.11 0.62 + ++ + *++ ++ # peak 2049 # SUP 3.68 HG3 PRO 37 - HA PRO 43 # SUP 3.24 HG3 PRO 37 - HA ALA 39 # SUP 0.94 Upper HD3 ARG+ 52 - HB2 LEU 79 4.13 17 0.25 0.49 ++ +++++*+++++++ ++ # peak 2133 # SUP 0.75 Upper HA LEU 66 - HA HIS 69 4.83 19 0.35 0.49 +++++ +++++++++*++++ # peak 2178 # SUP 2.25 Upper HB2 CYS 53 - HB3 LEU 54 5.50 12 0.10 0.23 * +++ +++++ ++ + # peak 2233 # SUP 0.02 HB2 CYS 53 - HB3 LEU 82 # SUP 0.02 HB2 CYS 53 - HB3 LEU 66 # SUP 0.02 Upper HB2 CYS 53 - QD1 LEU 66 4.73 20 0.28 0.44 *+++++++++++++++++++ # peak 2235 # SUP 1.50 Upper HB3 CYS 53 - QD PHE 70 5.37 8 0.09 0.16 * ++ + + +++ # peak 2251 # SUP 2.00 Upper HA HIS 75 - HE1 HIS 75 5.34 10 0.12 0.30 + + +*++ ++ + + # peak 50 # SUP 1.99 Upper QD TYR 87 - HA ALA 92 4.85 8 0.13 0.67 ++ ++ + + +* # peak 77 # SUP 1.82 HA VAL 84 - QD TYR 87 # SUP 0.75 QD TYR 87 - HA GLN 89 # SUP 0.20 Upper QD TYR 87 - QB ALA 92 4.90 6 0.08 0.42 + * + + + + # peak 81 # SUP 3.68 Upper QG2 VAL 84 - QD TYR 87 5.11 6 0.08 0.34 + + + + * + # peak 82 # SUP 0.75 Upper HB3 CYS 53 - QD PHE 70 4.93 20 0.38 0.44 +*++++++++++++++++++ # peak 136 # SUP 2.00 HB2 ASN 65 - QD PHE 70 # SUP 0.56 Upper HG3 LYS+ 67 - QD PHE 70 5.21 13 0.13 0.39 *+ + ++ ++++++ + + # peak 138 # SUP 2.11 QD PHE 70 - HB2 LEU 79 # SUP 0.86 QD PHE 70 - HG2 ARG+ 78 # SUP 1.49 Upper HN LEU 66 - QE PHE 70 4.27 20 0.33 0.39 ++++++++*+++++++++++ # peak 166 # SUP 3.28 QE PHE 70 - HN ARG+ 71 # SUP 6.85 HN ARG+ 58 - QE PHE 70 # SUP 1.36 Upper HA LYS+ 67 - QE PHE 70 3.42 12 0.19 0.41 ++++ +*+ + +++ + # peak 170 # SUP 7.56 HA PHE 70 - QE PHE 70 # SUP 5.12 Upper HB2 PHE 60 - HZ PHE 60 5.45 20 0.29 0.31 +++++++*++++++++++++ # peak 188 # SUP 3.63 HB3 TYR 59 - HZ PHE 60 # SUP 3.61 Upper QE TYR 59 - HB2 LEU 79 4.52 10 0.13 0.42 * ++++ + + ++ + # peak 224 # SUP 1.63 QE TYR 59 - HG2 ARG+ 78 # SUP 1.20 Angle PSI CYS 53 118.00 150.00 20 10.61 14.31 ++++*+++++++++++++++ Angle PHI LEU 54 289.00 309.00 20 7.89 9.45 +++++++*++++++++++++ Angle PSI THR 68 309.00 329.00 17 7.78 14.53 + ++++++++*+++++ ++ Angle PHI PHE 70 266.00 302.00 6 3.89 8.63 + * ++ + + Angle PSI LYS+ 76 310.00 330.00 10 4.93 9.26 ++ ++ ++ *+ + + Angle PHI LEU 79 285.00 305.00 7 4.09 12.66 ++ ++ * + + Angle PSI LEU 79 310.00 330.00 20 10.81 15.51 +++++++++++*++++++++ Angle PHI LYS+ 80 286.00 306.00 17 6.62 9.96 +*+++ ++++++++++++ Angle PHI GLU- 90 283.00 303.00 8 3.50 8.86 + ++ + * +++ 107 violated distance constraints. 9 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.39 +/- 0.11 A (0.21..0.69 A) Average heavy atom RMSD to mean : 0.94 +/- 0.15 A (0.74..1.32 A)