Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 2.81 26 7.1 0.46 1 6.6 0.24 4 80.2 6.72 2 2.85 29 7.2 0.51 1 5.5 0.21 5 75.6 7.98 3 2.98 30 7.7 0.48 0 6.0 0.18 4 82.8 7.29 4 3.11 27 7.1 0.52 2 6.7 0.23 6 101.4 8.51 5 3.26 27 6.9 0.58 1 6.8 0.25 5 99.6 10.49 6 3.26 24 7.2 0.60 3 6.0 0.32 3 70.3 7.17 7 3.59 31 8.2 0.54 1 6.6 0.24 5 102.6 10.42 8 3.74 24 8.0 0.65 3 6.5 0.25 4 67.9 6.74 9 3.75 30 7.5 0.50 5 8.3 0.38 4 75.7 6.42 10 3.77 34 8.3 0.56 1 7.2 0.34 4 88.2 9.80 11 3.80 29 8.3 0.59 3 6.7 0.26 6 98.7 9.59 12 3.81 28 7.6 0.47 7 8.0 0.31 3 77.4 9.04 13 3.82 30 7.6 0.58 4 6.6 0.22 5 105.0 10.51 14 3.84 34 8.6 0.55 2 7.6 0.22 4 69.7 6.49 15 4.06 29 8.7 0.52 4 7.9 0.32 2 75.5 5.69 16 4.08 32 8.5 0.67 3 7.8 0.27 5 68.7 8.10 17 4.10 26 8.8 0.63 1 6.8 0.22 8 109.1 10.59 18 4.25 28 8.1 0.48 5 7.5 0.41 5 80.2 7.53 19 4.33 33 9.4 0.68 1 6.8 0.28 6 83.6 6.75 20 4.34 27 9.3 0.57 5 6.5 0.26 5 74.6 7.97 Ave 3.68 29 8.0 0.56 3 6.9 0.27 5 84.3 8.19 +/- 0.47 3 0.7 0.06 2 0.7 0.06 1 13.1 1.55 Min 2.81 24 6.9 0.46 0 5.5 0.18 2 67.9 5.69 Max 4.34 34 9.4 0.68 7 8.3 0.41 8 109.1 10.59 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 THR 64 - HA ASN 65 4.87 11 0.10 0.16 ++++ ++ ++ * ++ # peak 248 # SUP 3.08 Upper HA PRO 86 - HN TYR 87 3.33 11 0.10 0.21 ++ *++ ++++++ # peak 251 # SUP 3.33 Upper HA HIS 51 - HN PHE 60 5.50 6 0.06 0.15 + + + + * + # peak 328 # SUP 0.73 Upper HD3 LYS+ 80 - HN GLN 81 5.04 8 0.09 0.29 ++ + + * + ++ # peak 516 # SUP 6.84 HD3 LYS+ 77 - HN GLN 81 # SUP 0.66 Upper HA PHE 70 - HN HIS 75 5.50 11 0.10 0.14 + +*++ + + ++ ++ # peak 527 # SUP 1.43 Upper HN SER 83 - HN GLU- 85 5.10 7 0.11 0.48 + + + + * + + # peak 673 # SUP 1.32 Upper HN GLY 48 - HN LEU 50 5.03 10 0.10 0.26 ++++ + ++* ++ # peak 700 # SUP 4.26 Upper HN ARG+ 52 - HG LEU 66 4.39 15 0.15 0.34 + + ++++++ +++*++ + # peak 737 # SUP 3.76 Upper HB2 PHE 41 - HN ARG+ 52 5.26 11 0.11 0.36 +++++ + ++++ * # peak 745 # SUP 2.59 HB3 PHE 41 - HN ARG+ 52 # SUP 1.24 Upper HN ARG+ 52 - HA TYR 59 5.01 8 0.09 0.32 + *+ + +++ + # peak 746 # SUP 0.64 HN ARG+ 52 - HA PHE 60 # SUP 1.08 Upper HB3 ASP- 42 - HN LEU 45 5.41 7 0.06 0.22 + +++ *+ + # peak 791 # SUP 3.78 HB2 PRO 43 - HN LEU 45 # SUP 3.99 Upper HN GLU- 91 - HG2 GLU- 93 4.35 13 0.17 0.54 + + +++ + + +++++ * # peak 941 # SUP 1.13 Upper HB3 SER 83 - HA SER 88 3.92 13 0.20 0.41 + + ++ *++++++++ # peak 235 # SUP 1.50 Upper HB3 GLN 81 - HA GLN 89 4.52 11 0.13 0.32 + +++++ + + * + + # peak 264 # SUP 0.75 Upper HG2 PRO 37 - HA GLU- 40 3.78 10 0.11 0.30 + + ++ ++ *+++ # peak 277 # SUP 2.43 Upper HD2 PRO 37 - HD2 PRO 43 2.53 6 0.11 0.48 + + + +* + # peak 391 # SUP 3.60 Upper HB2 LYS+ 80 - HB3 SER 88 4.64 8 0.07 0.47 ++ +++ ++ * # peak 635 # SUP 0.02 HA LEU 79 - HB2 LYS+ 80 # SUP 0.02 Upper QD2 LEU 54 - HA LEU 82 3.53 14 0.23 0.43 *++ +++++ ++++++ # peak 906 # SUP 3.48 Upper HG LEU 45 - QD2 LEU 50 4.45 7 0.08 0.19 ++ + + + +* # peak 1260 # SUP 2.43 Upper HG LEU 45 - HG LEU 50 3.80 11 0.15 0.38 + +++ ++++ +* + # peak 1272 # SUP 3.78 Upper QD1 LEU 54 - HA LEU 82 5.50 8 0.08 0.23 + *+ + + + ++ # peak 1366 # SUP 0.83 Upper HA PHE 70 - QE PHE 70 4.16 20 0.52 0.59 ++++++++++*+++++++++ # peak 1512 # SUP 5.43 Upper HB2 ARG+ 58 - HG2 LYS+ 76 4.75 12 0.11 0.16 + + ++ ++ + *+++ + # peak 1520 # SUP 1.50 Upper HB2 PHE 41 - HN LEU 50 4.67 8 0.08 0.23 + +++ * ++ + # peak 1616 # SUP 2.25 HB3 PHE 41 - HN LEU 50 # SUP 3.55 Upper HB2 ASP- 42 - QD1 LEU 45 4.93 9 0.13 0.47 + + + + ++ *+ + # peak 1702 # SUP 4.55 Upper HB2 ASP- 42 - HB3 LEU 45 5.50 6 0.07 0.36 + + ++ *+ # peak 1704 # SUP 4.45 HB2 ASP- 42 - HB2 LEU 50 # SUP 0.37 Upper HB3 ASP- 42 - HB2 LEU 45 5.50 8 0.12 0.34 + * + ++ +++ # peak 1705 # SUP 4.44 Upper HN GLN 89 - HB3 GLU- 93 5.23 6 0.11 0.68 + + + ++* # peak 1855 # SUP 2.33 Upper HA ASP- 42 - HD2 PRO 43 3.77 11 0.09 0.21 +++++ ++ +*+ + # peak 2067 # SUP 5.67 Upper HA LEU 66 - HA HIS 69 5.46 19 0.19 0.27 ++++++++++++++++*++ # peak 2178 # SUP 2.25 Upper HA HIS 75 - HE1 HIS 75 5.50 8 0.10 0.30 + + *+ + + ++ # peak 50 # SUP 1.87 Upper HA VAL 84 - QD TYR 87 5.18 6 0.08 0.26 ++ + + +* # peak 77 # SUP 0.75 QD TYR 87 - HA ALA 92 # SUP 1.74 Upper QG2 VAL 84 - QD TYR 87 5.46 13 0.15 0.42 + ++ ++++*+++++ # peak 82 # SUP 0.75 Upper QD1 LEU 45 - QD TYR 59 4.96 7 0.07 0.24 *++ ++ + + # peak 93 # SUP 5.65 Upper QE PHE 60 - HN LEU 66 4.66 14 0.17 0.44 +++++ +++++ + + +* # peak 148 # SUP 0.02 QE PHE 60 - HN ARG+ 71 # SUP 0.02 Upper HN LEU 66 - QE PHE 70 5.18 19 0.27 0.38 +*+++++++++++++++ ++ # peak 166 # SUP 3.12 QE PHE 70 - HN ARG+ 71 # SUP 7.34 Upper QD PHE 60 - HZ PHE 70 5.28 7 0.08 0.22 + + + + + *+ # peak 175 # SUP 1.70 Upper HB2 HIS 69 - HZ PHE 70 5.50 20 0.23 0.37 +++++++++++++++++*++ # peak 181 # SUP 3.62 Angle PSI LYS+ 76 310.00 330.00 19 6.46 10.42 ++++++*++++++++++++ Angle PHI LYS+ 77 285.00 305.00 11 5.69 9.89 +++ + *+ +++ + + Angle PSI LEU 79 310.00 330.00 16 6.45 10.59 ++ ++++ +++ ++ +*+++ Angle PHI LYS+ 80 286.00 306.00 16 6.88 10.49 ++ +*++++++ + +++++ Angle PHI GLN 81 282.00 302.00 6 4.26 7.96 + * + + ++ 38 violated distance constraints. 5 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.80 +/- 0.25 A (0.48..1.40 A) Average heavy atom RMSD to mean : 1.32 +/- 0.23 A (1.01..1.91 A)