Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 18.80 45 32.7 0.93 17 17.6 0.52 11 162.3 13.66 2 19.98 45 35.0 0.78 15 20.4 0.33 14 180.3 11.47 3 20.06 45 34.1 0.89 23 19.8 0.48 9 127.8 9.38 4 20.76 40 34.7 0.85 20 20.5 0.50 11 142.9 13.46 5 20.77 49 36.6 0.82 17 19.3 0.54 11 163.3 18.47 6 20.88 48 36.1 0.98 19 19.8 0.52 13 141.3 11.36 7 20.96 44 36.5 0.95 18 19.4 0.42 10 144.5 14.76 8 21.03 40 36.2 0.85 23 20.9 0.43 15 182.1 14.31 9 21.04 41 34.6 0.94 23 20.1 0.47 15 177.3 12.07 10 21.25 43 36.1 0.98 24 20.9 0.43 16 154.8 13.82 11 21.28 42 35.6 0.85 20 21.0 0.46 9 115.7 8.07 12 21.29 44 34.9 0.81 23 22.2 0.47 10 146.5 11.27 13 21.31 42 34.9 0.81 21 23.1 0.46 11 131.1 11.95 14 21.35 41 34.9 0.84 23 23.1 0.48 9 138.5 14.97 15 21.71 48 37.5 0.95 18 18.4 0.52 15 153.7 10.27 16 21.84 48 36.4 0.87 29 23.4 0.49 7 111.0 10.60 17 21.88 48 36.2 0.88 23 20.4 0.51 11 149.2 14.15 18 21.94 43 35.3 0.89 31 22.8 0.42 10 140.6 9.68 19 21.95 46 37.4 0.73 24 21.8 0.46 12 142.8 13.34 20 21.97 45 36.3 1.06 25 20.9 0.55 14 174.1 13.51 Ave 21.10 44 35.6 0.88 22 20.8 0.47 12 149.0 12.53 +/- 0.77 3 1.1 0.08 4 1.6 0.05 2 19.5 2.33 Min 18.80 40 32.7 0.73 15 17.6 0.33 7 111.0 8.07 Max 21.97 49 37.5 1.06 31 23.4 0.55 16 182.1 18.47 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 VAL 84 - HN GLU- 85 3.19 9 0.19 0.45 ++* + ++ ++ + # peak 18 # SUP 3.62 Upper QD2 LEU 54 - HN ALA 55 4.46 11 0.31 0.69 + ++++ + +*++ + # peak 27 # SUP 6.68 Upper HN ASP- 36 - HG2 PRO 37 3.98 6 0.24 0.53 * + + + ++ # peak 93 # SUP 3.62 Upper HB3 GLU- 93 - HN ARG+ 94 3.81 6 0.23 0.57 + * + + + + # peak 173 # SUP 4.56 Upper HN THR 64 - HA ASN 65 4.48 16 0.52 0.73 +++ ++*++++++ + +++ # peak 248 # SUP 3.18 Upper HA PRO 86 - HN TYR 87 3.06 6 0.12 0.41 + * + ++ + # peak 251 # SUP 3.28 Upper HN TYR 87 - HB3 GLU- 91 3.76 13 0.37 0.64 *++ +++ + + ++ ++ + # peak 267 # SUP 2.80 Upper HN LEU 54 - HD2 LYS+ 76 4.66 14 0.37 0.59 + ++ ++ + + +++++ *+ # peak 400 # SUP 0.28 HB2 ARG+ 52 - HN LEU 54 # SUP 1.60 HN LEU 54 - HB2 LEU 82 # SUP 0.75 Upper HN ILE 61 - HB3 ASP- 62 4.77 6 0.21 0.36 + + + + + * # peak 466 # SUP 5.63 HN ILE 61 - HB3 ASN 65 # SUP 5.18 Upper HA PHE 41 - HN ASP- 42 3.25 14 0.30 0.39 +++++*++ ++++ + + # peak 496 # SUP 4.69 Upper HN HIS 75 - HB3 LYS+ 77 3.57 20 0.39 0.47 +++++++++++++++++*++ # peak 519 # SUP 6.13 HN HIS 75 - HB3 LYS+ 76 # SUP 5.59 Upper HA LYS+ 67 - HN HIS 75 5.34 18 0.44 0.75 + ++*++++++++++++ ++ # peak 527 # SUP 0.45 HA PHE 70 - HN HIS 75 # SUP 0.71 Upper HG2 PRO 37 - HN LYS+ 80 3.82 6 0.21 0.60 + + * + + + # peak 551 # SUP 1.91 HG3 ARG+ 78 - HN LYS+ 80 # SUP 3.85 Upper HG3 ARG+ 71 - HN SER 72 4.12 11 0.31 0.62 +++++ + + ++ * + # peak 626 # SUP 6.12 Upper HN ARG+ 52 - HA TYR 59 4.61 14 0.41 0.63 + ++ + ++ +++*++ ++ # peak 746 # SUP 0.70 HN ARG+ 52 - HA PHE 60 # SUP 0.46 Upper HN LEU 45 - HD2 PRO 46 4.51 13 0.29 0.40 ++* +++ + +++++ + # peak 786 # SUP 7.58 Upper HA PRO 43 - HN LEU 45 4.62 10 0.35 0.68 + + ++++ ++*+ # peak 789 # SUP 2.97 Upper HG LEU 54 - HN ALA 55 4.52 7 0.24 0.63 ++ ++ + *+ # peak 799 # SUP 7.03 Upper HB3 GLU- 40 - HN ASP- 44 4.32 18 0.67 0.95 ++++++*++++++++++ + # peak 843 # SUP 1.04 HN ASP- 44 - HG3 PRO 46 # SUP 0.57 Upper HN GLY 49 - HG LEU 50 4.87 9 0.21 0.53 ++ ++ * +++ + # peak 872 # SUP 5.18 Upper QG2 VAL 84 - HN GLU- 91 4.67 6 0.17 0.61 * + + + ++ # peak 943 # SUP 0.76 Upper HN CYS 53 - HN PHE 60 4.71 10 0.32 0.59 ++++++ + * + + # peak 999 # SUP 2.96 Upper QG2 ILE 61 - HD22 ASN 65 4.88 13 0.32 0.50 + + ++ ++* ++ ++ ++ # peak 1059 # SUP 4.10 HD22 ASN 65 - HB2 LEU 66 # SUP 4.45 Upper HN HIS 69 - HZ PHE 70 4.82 19 0.43 0.55 +++*+++++++++++++ ++ # peak 1234 # SUP 4.62 Upper HB3 LEU 45 - HN GLY 48 5.16 8 0.23 0.56 + + *+ ++++ # peak 1478 # SUP 4.39 HN GLY 48 - HB3 LEU 50 # SUP 2.51 HN GLY 48 - HB2 LEU 50 # SUP 1.32 Upper HA GLN 81 - HA VAL 84 3.45 9 0.22 0.50 + + ++++ + + * # peak 108 # SUP 1.73 Upper HB3 GLN 81 - HA GLN 89 3.82 9 0.29 0.68 + + + * + ++++ # peak 264 # SUP 0.75 Upper HA GLU- 40 - HG2 LYS+ 80 3.77 10 0.30 0.53 ++ + +* +++++ # peak 280 # SUP 2.08 HA GLU- 40 - HG3 LYS+ 80 # SUP 1.77 HA GLU- 40 - HD2 LYS+ 80 # SUP 1.98 Upper HG LEU 45 - HA LEU 50 3.73 13 0.43 0.89 +++ + +++ ++++*+ # peak 316 # SUP 2.44 Upper HB2 PRO 43 - HA ASP- 44 4.03 20 0.53 0.63 +++++++*++++++++++++ # peak 347 # SUP 3.53 HB3 PRO 37 - HA ASP- 44 # SUP 0.89 Upper HB3 GLU- 40 - HD2 PRO 43 2.94 13 0.35 0.66 +*+++ + +++ ++++ # peak 402 # SUP 1.49 Upper HA PHE 41 - HD3 PRO 43 3.74 7 0.21 0.78 * + +++ ++ # peak 404 # SUP 2.58 Upper HA LEU 66 - QD1 LEU 66 3.45 6 0.18 0.64 ++ + * + + # peak 1163 # SUP 6.74 Upper HG LEU 45 - QD2 LEU 50 3.76 8 0.26 0.58 * ++++ + + + # peak 1260 # SUP 1.63 Upper HA LEU 54 - QD2 LEU 54 3.23 6 0.15 0.55 +++ * + + # peak 1355 # SUP 6.00 QD2 LEU 54 - HA GLN 81 # SUP 2.04 Upper HN LEU 50 - HE3 LYS+ 73 3.95 15 0.50 1.06 +++++ ++++++ +++* # peak 1616 # SUP 2.19 HB2 PHE 41 - HN LEU 50 # SUP 1.09 HB3 PHE 41 - HN LEU 50 # SUP 1.32 Upper HN GLU- 40 - HB3 PHE 41 4.40 16 0.54 0.98 + + +*+ +++++++++ ++ # peak 1618 # SUP 2.13 HN GLU- 40 - HB2 PHE 41 # SUP 2.35 Upper HB2 ASP- 42 - QD1 LEU 45 4.17 7 0.27 0.95 ++ + +++ * # peak 1702 # SUP 3.68 Upper HN GLN 89 - HG2 GLU- 93 4.74 11 0.24 0.67 ++* + + + ++ + ++ # peak 1839 # SUP 2.33 Upper HN GLU- 90 - HG2 GLU- 93 3.93 9 0.21 0.54 ++ + + ++ + +* # peak 1840 # SUP 3.08 Upper HN GLU- 90 - HB3 GLU- 93 4.36 12 0.35 0.74 + *+++ + + ++ + ++ # peak 1854 # SUP 2.25 Upper HB2 ASP- 42 - HN LEU 45 5.28 14 0.48 0.88 + ++ + +++++ +*+++ # peak 1875 # SUP 6.15 Upper HA THR 68 - HA HIS 69 4.09 20 0.65 0.69 ++++++++++++++++++*+ # peak 1891 # SUP 5.45 Upper HA THR 68 - HN PHE 70 4.05 15 0.37 0.56 +++++ ++++++ + ++* # peak 1893 # SUP 7.20 Upper HA HIS 51 - HG LEU 66 3.93 6 0.28 0.61 ++ + + +* # peak 1897 # SUP 2.15 Upper HG3 PRO 37 - HN ASP- 44 4.43 8 0.32 0.64 + ++++ ++ * # peak 2046 # SUP 3.08 Upper QD1 LEU 45 - HD3 PRO 46 3.95 8 0.18 0.47 * + + ++ ++ + # peak 2062 # SUP 7.52 Upper HA1 GLY 47 - HA ILE 61 4.05 10 0.27 0.63 ++++*+ ++ ++ # peak 2077 # SUP 0.79 HA1 GLY 47 - HA1 GLY 49 # SUP 2.44 Upper HA LEU 66 - HA HIS 69 4.62 18 0.49 0.66 + ++ ++++++++++++++* # peak 2178 # SUP 2.66 Upper HN TYR 59 - QD1 LEU 79 4.89 8 0.22 0.50 ++++ + + * + # peak 2202 # SUP 0.71 HN LYS+ 77 - QD1 LEU 79 # SUP 0.61 HN ASP- 44 - QD1 LEU 79 # SUP 0.02 Upper HB2 CYS 53 - QD PHE 70 5.32 7 0.18 0.55 + + + + * ++ # peak 2248 # SUP 2.96 HB2 CYS 53 - HN HIS 69 # SUP 0.98 Upper QD TYR 87 - QB ALA 92 4.30 8 0.22 0.65 + +*+ + ++ + # peak 81 # SUP 2.85 Upper QD TYR 59 - HB2 LEU 79 3.92 20 0.45 0.75 ++++++++++++*+++++++ # peak 91 # SUP 1.84 QB ALA 57 - QD TYR 59 # SUP 0.48 Upper QD2 LEU 66 - QD PHE 70 4.27 10 0.27 0.63 +* ++ + ++ ++ + # peak 140 # SUP 2.34 QD PHE 70 - QD2 LEU 79 # SUP 0.02 Upper HN LEU 66 - QE PHE 70 3.75 18 0.58 0.77 + ++ ++++++++*++++++ # peak 166 # SUP 3.36 QE PHE 70 - HN ARG+ 71 # SUP 7.33 Angle PSI CYS 53 118.00 150.00 13 6.45 12.07 ++++ +++* + ++ ++ Angle PHI THR 64 280.00 300.00 6 5.17 18.47 + * ++ + + Angle PHI LEU 66 285.00 305.00 13 5.60 11.04 +++ + * +++++ + ++ Angle PHI LYS+ 67 285.00 305.00 20 8.04 12.59 +++++++++++++++++++* Angle PSI THR 68 309.00 329.00 19 7.93 9.60 + +++++++++++++++++* Angle PHI PHE 70 266.00 302.00 20 8.56 13.46 +++*++++++++++++++++ Angle PSI ARG+ 78 312.00 332.00 7 3.87 8.12 + + + * + + + Angle PSI LEU 79 310.00 330.00 6 4.44 14.97 + ++ ++ * Angle PSI GLN 81 312.00 338.00 10 5.79 13.51 + ++ +++ + ++* Angle PHI LEU 82 271.00 301.00 9 4.20 8.25 ++ ++ * + + + + Angle PHI GLN 89 278.00 300.00 8 4.44 10.60 + + + + +*+ + Angle PHI GLU- 90 283.00 303.00 18 9.50 14.31 +++ +++*++ +++++++++ Angle PSI GLU- 90 311.00 331.00 7 4.02 12.05 * + ++ + + + Angle PHI GLU- 91 273.00 305.00 8 4.65 10.99 + + *+ +++ + Angle PSI GLU- 91 309.00 349.00 9 4.78 12.53 ++ *++ + +++ Angle PHI GLU- 93 284.00 304.00 8 3.70 9.10 ++ ++ * +++ 55 violated distance constraints. 16 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.67 +/- 0.16 A (0.46..1.05 A) Average heavy atom RMSD to mean : 1.25 +/- 0.16 A (1.01..1.64 A)