Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 41.21 69 52.3 1.14 41 32.5 0.50 17 271.2 22.94 2 41.88 80 55.8 1.09 46 32.0 0.58 18 266.4 21.64 3 42.13 75 54.1 0.94 39 31.1 0.50 21 234.0 17.94 4 42.73 73 52.6 1.04 35 32.6 0.56 26 293.4 22.27 5 43.10 77 56.9 1.13 40 31.6 0.46 19 258.4 22.26 6 44.07 78 57.1 1.18 44 33.9 0.72 16 220.5 18.79 7 44.16 62 51.8 1.40 44 32.3 0.57 23 308.2 25.71 8 44.32 75 56.3 1.16 52 33.9 0.59 22 278.1 20.49 9 44.39 80 55.5 1.08 48 33.0 0.54 20 252.2 23.00 10 44.68 74 55.3 1.68 49 32.0 0.52 16 225.6 20.34 11 44.74 71 51.7 1.18 59 37.2 0.72 23 296.8 22.04 12 45.07 71 55.6 1.07 53 33.1 0.47 18 272.1 30.15 13 45.25 77 56.0 1.38 44 30.8 0.58 21 302.2 25.79 14 45.36 79 57.1 1.16 37 30.7 0.53 20 307.0 25.56 15 45.45 87 59.7 1.37 42 31.5 0.54 18 248.6 20.82 16 45.49 66 55.8 1.32 54 33.9 0.42 23 285.0 19.34 17 45.63 71 53.5 1.59 44 32.1 0.64 26 309.3 18.40 18 45.72 73 53.9 1.09 43 37.7 0.52 19 260.4 28.26 19 45.76 83 57.9 1.23 53 34.5 0.52 16 260.6 20.26 20 45.92 75 55.8 0.98 48 32.4 0.55 20 292.6 22.55 Ave 44.35 75 55.2 1.21 46 32.9 0.55 20 272.1 22.43 +/- 1.38 6 2.1 0.19 6 1.8 0.07 3 26.7 3.17 Min 41.21 62 51.7 0.94 35 30.7 0.42 16 220.5 17.94 Max 45.92 87 59.7 1.68 59 37.7 0.72 26 309.3 30.15 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 3.12 13 0.33 0.52 ++ ++++++ +++ * + # peak 18 # SUP 3.62 Upper HN ALA 55 - HB3 LEU 66 4.34 16 0.52 1.04 + +*++ ++++++ ++ +++ # peak 26 # SUP 5.57 Upper HN TYR 101 - HN VAL 102 4.26 8 0.26 0.38 + ++ + + + +* # peak 86 # SUP 2.98 Upper HB3 GLU- 93 - HN ARG+ 94 3.72 8 0.20 0.66 ++ + +* ++ + # peak 173 # SUP 4.56 Upper HN GLU- 90 - HG2 GLU- 93 3.90 12 0.26 0.45 + +++++*++ + ++ # peak 204 # SUP 3.12 Upper HG2 GLN 81 - HN GLU- 90 4.45 9 0.29 0.74 *++ + + + +++ # peak 209 # SUP 1.84 Upper HN THR 64 - HA ASN 65 4.38 20 0.68 0.86 ++++*+++++++++++++++ # peak 248 # SUP 2.94 Upper HA PRO 86 - HN TYR 87 2.99 7 0.17 0.54 ++ ++* + + # peak 251 # SUP 3.29 Upper HN TYR 87 - HB3 GLU- 91 3.68 10 0.29 0.81 * +++ ++ ++ + + # peak 267 # SUP 2.72 HB3 GLU- 93 - HN MET 98 # SUP 0.02 HB3 GLU- 91 - HN MET 98 # SUP 0.02 Upper HG3 PRO 37 - HN GLU- 40 3.51 17 0.59 0.97 ++++ +++++++ +* ++++ # peak 272 # SUP 1.97 Upper QB ALA 92 - HN GLU- 93 3.38 17 0.36 0.41 ++++ ++*+ +++++++++ # peak 297 # SUP 3.52 Upper HA ARG+ 52 - HN PHE 60 4.36 7 0.22 0.53 + + + * + + + # peak 317 # SUP 0.45 Upper QD1 LEU 50 - HN HIS 51 4.46 8 0.24 0.70 ++ * ++ + + + # peak 436 # SUP 6.89 HN HIS 51 - HG LEU 66 # SUP 2.25 HN HIS 51 - QD1 ILE 61 # SUP 1.34 Upper QD2 LEU 50 - HN HIS 51 4.65 16 0.47 0.72 + +++ +++++++ +*+++ # peak 437 # SUP 6.60 Upper HN HIS 51 - HN ARG+ 52 4.14 20 0.43 0.50 ++*+++++++++++++++++ # peak 438 # SUP 4.42 Upper HN CYS 56 - HN ALA 57 3.57 8 0.23 0.59 + ++ + + *+ + # peak 472 # SUP 7.00 Upper HN HIS 69 - HB3 PHE 70 4.51 18 0.55 0.82 ++++++++*++ + ++++++ # peak 491 # SUP 5.12 Upper HN HIS 75 - HB3 LYS+ 77 3.49 16 0.39 0.57 +*++++ + ++++++ +++ # peak 519 # SUP 6.50 HN HIS 75 - HB3 LYS+ 76 # SUP 5.39 HG3 ARG+ 71 - HN HIS 75 # SUP 3.93 Upper HA PHE 70 - HN HIS 75 5.22 12 0.33 0.49 + + + ++ ++++*+ + # peak 527 # SUP 1.22 Upper HG LEU 79 - HN LYS+ 80 4.29 10 0.26 0.57 + + ++++ + +*+ # peak 550 # SUP 8.10 HB3 ARG+ 58 - HN LYS+ 80 # SUP 2.29 Upper HG3 ARG+ 78 - HN LYS+ 80 3.73 20 0.68 1.68 +++++++++*++++++++++ # peak 551 # SUP 3.68 Upper HN LEU 79 - HG LEU 79 3.61 9 0.27 0.52 ++++ ++ ++ * # peak 585 # SUP 8.24 HB3 ARG+ 58 - HN LEU 79 # SUP 1.93 Upper HN LYS+ 76 - HG2 LYS+ 76 4.01 6 0.18 0.46 ++ + * + + # peak 612 # SUP 6.33 Upper HA CYS 56 - HN ARG+ 58 4.37 20 0.57 0.93 +++++*++++++++++++++ # peak 658 # SUP 4.27 HA LEU 54 - HN ARG+ 58 # SUP 0.90 HA ALA 55 - HN ARG+ 58 # SUP 1.37 Upper HN SER 83 - HN GLU- 85 4.58 13 0.45 1.07 +++ ++ +++ + ++ * + # peak 673 # SUP 1.32 Upper HB2 LEU 45 - HN GLY 48 5.17 6 0.25 0.68 + + + + *+ # peak 698 # SUP 4.07 Upper HN ARG+ 52 - HG LEU 66 3.95 12 0.32 0.59 + +++++ +*+ +++ # peak 737 # SUP 3.34 QD1 LEU 50 - HN ARG+ 52 # SUP 1.78 HN ARG+ 52 - QD2 LEU 82 # SUP 0.28 HN ARG+ 52 - HB2 ARG+ 58 # SUP 1.70 HN ARG+ 52 - QD1 ILE 61 # SUP 1.17 HN ARG+ 52 - HG LEU 82 # SUP 0.86 Upper HN ARG+ 52 - HN CYS 53 3.89 20 0.57 0.68 ++++*+++++++++++++++ # peak 741 # SUP 6.78 Upper HN ARG+ 52 - HG2 ARG+ 52 4.38 6 0.17 0.46 ++ + + + * # peak 742 # SUP 7.81 HB3 LEU 50 - HN ARG+ 52 # SUP 1.67 Upper HN ARG+ 52 - HA TYR 59 4.50 15 0.34 0.58 +++* + ++++ +++++ + # peak 746 # SUP 1.63 HN ARG+ 52 - HA PHE 60 # SUP 1.46 Upper HA PRO 43 - HN LEU 45 4.51 14 0.40 0.78 + ++*+++ +++ ++++ # peak 789 # SUP 2.39 Upper HN ALA 55 - HN ALA 57 4.57 20 0.72 1.02 *+++++++++++++++++++ # peak 801 # SUP 3.44 HN ALA 55 - HN LYS+ 67 # SUP 1.27 Upper HD3 LYS+ 76 - HN LYS+ 77 4.24 10 0.23 0.54 + + ++ +*+ + ++ # peak 828 # SUP 7.25 HG3 LYS+ 76 - HN LYS+ 77 # SUP 6.78 Upper HN LYS+ 77 - HG3 ARG+ 78 4.86 6 0.23 0.98 + + + * + + # peak 836 # SUP 4.06 Upper HN ASP- 44 - HG LEU 45 4.59 11 0.45 1.37 ++ ++ + +* ++++ # peak 844 # SUP 3.78 Upper HN GLY 49 - QE TYR 59 4.83 9 0.29 0.76 + + + + + ++ +* # peak 873 # SUP 3.47 Upper HA GLU- 40 - HN PHE 41 3.06 14 0.38 0.57 + ++++ +++ ++*++ + # peak 931 # SUP 3.40 Upper HN GLU- 91 - HG2 GLU- 93 3.91 8 0.26 0.70 +*++ + + ++ # peak 941 # SUP 1.09 Upper HA TYR 87 - HN SER 88 3.33 7 0.21 0.31 +*+ + ++ + # peak 951 # SUP 3.35 Upper QD2 LEU 54 - HN LEU 66 4.27 7 0.22 0.74 + + ++ + * + # peak 1518 # SUP 3.05 Upper HA LYS+ 80 - HD3 LYS+ 80 4.12 9 0.25 0.53 + +++* ++ ++ # peak 218 # SUP 6.70 Upper HB3 GLN 81 - HA GLN 89 3.82 19 0.58 0.93 ++++++++++++++++++* # peak 264 # SUP 0.83 HB3 PRO 86 - HA GLN 89 # SUP 0.12 Upper HA GLU- 40 - HG2 GLU- 93 3.64 10 0.38 1.23 + ++++ *+ ++ + # peak 276 # SUP 0.41 HB3 PRO 37 - HA GLU- 40 # SUP 1.02 Upper HG2 PRO 37 - HA GLU- 40 3.20 8 0.26 0.83 + ++ +* + ++ # peak 277 # SUP 2.86 HA GLU- 40 - HB3 GLU- 93 # SUP 0.75 Upper HA GLU- 40 - HG2 LYS+ 80 3.78 11 0.32 1.01 + + +*+ ++ + +++ # peak 280 # SUP 2.53 HA GLU- 40 - HG3 LYS+ 80 # SUP 2.30 HA GLU- 40 - HD2 LYS+ 80 # SUP 2.43 Upper HG LEU 45 - HA LEU 50 3.74 16 0.60 1.18 +++++++ ++*+ ++ +++ # peak 316 # SUP 0.02 HA LEU 50 - HG13 ILE 61 # SUP 0.02 HA ALA 55 - HG3 ARG+ 58 # SUP 0.02 HA LEU 50 - HB3 ARG+ 58 # SUP 0.02 Upper HB2 PRO 43 - HA ASP- 44 4.04 16 0.56 0.98 +++++++++ +++++ +* # peak 347 # SUP 2.80 HB3 PRO 37 - HA ASP- 44 # SUP 0.93 Upper HB3 PRO 37 - HD3 PRO 43 3.58 12 0.48 1.18 + + +++ +++ +*++ # peak 408 # SUP 3.81 Upper HG2 ARG+ 71 - HD3 ARG+ 71 2.44 7 0.21 0.50 +*+ + + + + # peak 477 # SUP 3.79 Upper QD1 LEU 54 - HB3 LEU 66 3.25 8 0.27 0.91 *++ + + + + + # peak 522 # SUP 6.88 Upper HG3 PRO 37 - HG3 PRO 43 2.40 11 0.39 1.00 ++ + ++ +++*+ + # peak 765 # SUP 5.43 Upper HB3 LEU 54 - HB3 LEU 66 2.89 12 0.33 0.73 + +++++ ++ + +* + # peak 1109 # SUP 7.60 HB2 LEU 54 - HB3 LEU 66 # SUP 6.10 HB3 LEU 66 - HG2 LYS+ 67 # SUP 6.20 Upper HG LEU 54 - HB3 LEU 66 3.26 9 0.41 1.18 ++ ++* ++ + + # peak 1110 # SUP 5.62 Upper HB3 LEU 54 - HB3 LEU 66 3.05 15 0.66 1.59 +++++++++ + ++*+ + # peak 1112 # SUP 7.60 HB2 LEU 54 - HB3 LEU 66 # SUP 6.10 Upper HG LEU 45 - HG LEU 50 3.21 8 0.31 0.90 + + +*++ + + # peak 1272 # SUP 3.28 Upper HA LEU 54 - QD2 LEU 54 3.24 7 0.25 0.45 ++ *+ + + + # peak 1355 # SUP 6.00 Upper HA ARG+ 78 - HD2 ARG+ 78 3.93 13 0.37 0.80 ++*++ + ++ ++ +++ # peak 1459 # SUP 5.40 Upper HB2 ARG+ 58 - HG2 LYS+ 76 4.02 12 0.31 0.69 + + +++*+++ +++ # peak 1520 # SUP 1.50 Upper HB2 PRO 46 - HB3 TYR 59 5.06 6 0.27 0.82 + + + +* + # peak 1554 # SUP 1.97 HB3 ASP- 44 - HB2 PRO 46 # SUP 0.50 HB2 PRO 46 - HB2 PHE 60 # SUP 0.73 HB2 ASP- 42 - HB2 PRO 46 # SUP 1.49 Upper HA PHE 60 - HB ILE 61 4.74 14 0.51 0.90 ++++ + * + ++++++ + # peak 1577 # SUP 6.14 HA TYR 59 - HB ILE 61 # SUP 1.71 Upper HB2 PHE 41 - QD2 LEU 50 4.55 18 0.79 1.47 +++++++++ ++++++*++ # peak 1611 # SUP 0.72 HB3 PHE 41 - QD2 LEU 50 # SUP 1.00 Upper HN GLU- 40 - HB3 PHE 41 4.41 15 0.67 1.36 ++++ ++++++*++ ++ # peak 1618 # SUP 2.16 HN GLU- 40 - HB2 PHE 41 # SUP 2.38 Upper HB2 LEU 45 - HG3 ARG+ 78 4.57 10 0.33 0.80 +++ + *++ + ++ # peak 1734 # SUP 1.50 HG3 ARG+ 78 - HG LEU 82 # SUP 0.57 Upper HB3 TYR 59 - HB3 GLN 81 4.90 16 0.52 0.79 +++++++ ++ + ++++ +* # peak 1770 # SUP 0.75 HB3 PRO 46 - HB3 TYR 59 # SUP 3.29 HB3 ASP- 44 - HB3 PRO 46 # SUP 0.82 Upper HB2 TYR 59 - HB3 GLN 81 5.33 7 0.25 0.77 * ++ + + + + # peak 1771 # SUP 0.60 HB3 PRO 46 - HB2 TYR 59 # SUP 2.41 Upper HB2 TYR 87 - QB ALA 92 4.93 8 0.22 0.61 + * + +++ + + # peak 1814 # SUP 1.20 HB3 TYR 87 - QB ALA 92 # SUP 1.72 Upper HN GLU- 90 - HB3 GLU- 93 4.37 9 0.29 0.97 ++* + ++ + ++ # peak 1854 # SUP 2.24 HB3 GLU- 93 - HN GLY 99 # SUP 0.35 Upper HB3 ARG+ 52 - QE PHE 60 4.70 9 0.27 0.70 + + +* + +++ + # peak 1870 # SUP 6.07 HB3 ARG+ 52 - QE TYR 59 # SUP 5.92 Upper HB2 ARG+ 52 - QE PHE 60 4.78 10 0.28 0.74 +* + ++++ + ++ # peak 1872 # SUP 6.37 HB2 ARG+ 52 - QE TYR 59 # SUP 6.01 Upper HB2 HIS 51 - HB2 LEU 66 5.32 16 0.49 0.82 + + +++++++++ ++*++ # peak 1874 # SUP 1.66 Upper HE3 LYS+ 67 - HA THR 68 4.54 6 0.15 0.62 + ++ ++ * # peak 1882 # SUP 3.89 HA THR 68 - HB3 HIS 69 # SUP 5.57 Upper HA THR 68 - HG3 ARG+ 71 3.89 8 0.23 0.61 +* ++ + + + + # peak 1886 # SUP 4.50 HB3 LEU 66 - HA THR 68 # SUP 2.24 Upper HA THR 68 - HA HIS 69 4.09 20 0.67 0.82 ++++++*+++++++++++++ # peak 1891 # SUP 5.45 HA THR 68 - HB2 SER 72 # SUP 1.18 Upper HG LEU 66 - HN LYS+ 67 4.37 14 0.41 0.78 ++++ ++ +++* +++ + # peak 1903 # SUP 8.49 Upper HN ARG+ 52 - HG LEU 66 4.04 17 0.45 0.84 +++++++ ++++ ++ +++* # peak 1904 # SUP 3.34 HD21 ASN 65 - HG LEU 66 # SUP 4.38 Upper QD1 LEU 66 - HZ PHE 70 4.47 6 0.19 0.89 * ++ ++ + # peak 1905 # SUP 3.83 Upper QD1 LEU 66 - HN HIS 69 4.04 16 0.50 1.16 ++ + +*++++++ +++++ # peak 1910 # SUP 6.27 QD1 LEU 66 - QD PHE 70 # SUP 4.77 Upper HG2 ARG+ 52 - QE TYR 59 5.27 8 0.26 0.68 ++++ + + + * # peak 1913 # SUP 3.27 HG2 ARG+ 52 - QE PHE 60 # SUP 5.19 Upper HB3 HIS 69 - HZ PHE 70 4.45 8 0.26 0.74 ++ + ++ + +* # peak 1941 # SUP 3.50 Upper HG2 ARG+ 52 - QB ALA 57 3.63 6 0.14 0.52 +++ + +* # peak 1959 # SUP 3.00 Upper HA SER 63 - HN LYS+ 67 4.70 14 0.50 0.96 ++ ++ + +++*++ ++ + # peak 1977 # SUP 4.17 Upper HN ALA 55 - HB3 CYS 56 5.04 7 0.23 0.76 ++ * + + + + # peak 2010 # SUP 4.21 Upper HB3 CYS 56 - QD2 LEU 82 4.54 14 0.44 0.79 ++++++ ++ + *+++ + # peak 2023 # SUP 2.03 HB3 CYS 56 - HB2 ARG+ 58 # SUP 4.05 HB3 CYS 56 - HG LEU 82 # SUP 2.02 Upper HG3 ARG+ 71 - HB2 HIS 75 3.63 8 0.26 0.50 + + + + +* ++ # peak 2027 # SUP 2.09 HG3 ARG+ 71 - HB3 HIS 75 # SUP 3.02 HB2 HIS 75 - HB3 LYS+ 77 # SUP 3.10 HB3 HIS 75 - HB3 LYS+ 77 # SUP 3.07 Upper HB2 HIS 51 - HB2 LEU 66 4.73 19 0.47 0.82 +++++++++++++++*+++ # peak 2029 # SUP 1.66 HB2 HIS 51 - QG2 ILE 61 # SUP 1.73 Upper HB3 HIS 51 - HG LEU 66 4.27 8 0.31 1.02 +++ + * + ++ # peak 2031 # SUP 2.43 QD1 LEU 50 - HB3 HIS 51 # SUP 3.52 HB3 HIS 51 - QD1 ILE 61 # SUP 0.95 Upper HG3 PRO 37 - HN ASP- 44 4.44 20 0.62 0.98 +*++++++++++++++++++ # peak 2046 # SUP 2.37 Upper HG3 PRO 37 - HA PRO 43 4.08 11 0.30 0.63 ++++* ++ + + ++ # peak 2049 # SUP 4.69 HG3 PRO 37 - HA GLU- 40 # SUP 3.42 HG3 PRO 37 - HA ALA 39 # SUP 1.50 Upper HA LEU 66 - HA HIS 69 4.62 19 0.60 1.07 ++++++* ++++++++++++ # peak 2178 # SUP 2.20 Upper HA LYS+ 73 - HG2 LYS+ 77 4.09 9 0.25 0.52 ++ ++ ++ + *+ # peak 2187 # SUP 4.12 Upper HB2 CYS 53 - HB3 LEU 66 5.28 9 0.27 0.70 + ++ ++* ++ + # peak 2233 # SUP 6.11 HB2 CYS 53 - HB3 LEU 82 # SUP 0.37 Upper HB2 CYS 53 - QD PHE 70 5.32 17 0.58 0.92 +++++* +++++ +++ +++ # peak 2248 # SUP 0.02 HB2 CYS 53 - HN HIS 69 # SUP 0.02 HB2 CYS 53 - HN LYS+ 80 # SUP 0.02 Upper QD TYR 87 - QB ALA 92 4.82 9 0.26 0.68 ++ + ++ + ++ * # peak 81 # SUP 3.73 Upper QD TYR 59 - HA ARG+ 78 5.31 7 0.25 0.67 ++ +* ++ + # peak 95 # SUP 2.17 QD TYR 59 - HA LYS+ 80 # SUP 0.30 Upper QD PHE 70 - QD2 LEU 79 4.79 13 0.38 0.92 ++ +*+++++++ + + # peak 140 # SUP 2.18 Upper QE PHE 60 - HN LEU 66 4.30 20 0.75 0.95 ++++++++++++++++++*+ # peak 148 # SUP 1.30 QE PHE 60 - HN ARG+ 71 # SUP 0.24 Upper QE TYR 59 - HG2 ARG+ 78 4.45 8 0.27 0.91 + + + +*++ + # peak 224 # SUP 0.75 QE TYR 59 - HB2 LEU 79 # SUP 1.07 QB ALA 57 - QE TYR 59 # SUP 0.25 Upper HG3 ARG+ 52 - QE TYR 59 5.33 7 0.22 0.64 + + + + *+ + # peak 226 # SUP 4.03 Angle PSI PHE 41 114.00 136.00 11 6.62 17.54 + + *+ ++++ +++ Angle PHI ASP- 42 231.00 279.00 11 7.08 25.79 ++ ++ *++++ ++ Angle PSI ASP- 42 118.00 152.00 13 6.54 18.06 + +++++ ++* ++++ Angle PSI PRO 46 122.00 150.00 12 5.91 12.79 ++ + + +++++ ++* Angle PSI HIS 51 112.00 150.00 19 14.21 20.82 ++++++++++++++*++ ++ Angle PSI CYS 53 118.00 150.00 7 3.05 8.88 + ++ ++ * + Angle PHI ALA 55 283.00 303.00 20 20.58 28.26 +++++++++++++++++*++ Angle PHI ARG+ 58 210.00 254.00 17 11.35 22.03 ++ ++ +++++*+++ ++++ Angle PSI ARG+ 58 142.00 170.00 19 13.24 25.71 ++++++*++++++ ++++++ Angle PHI TYR 59 206.00 254.00 19 13.98 21.64 +*++++++++++++ +++++ Angle PHI PHE 60 220.00 256.00 17 7.99 15.35 +*++++++++++ ++ +++ Angle PSI PHE 60 142.00 176.00 19 12.23 18.33 + +++++*++++++++++++ Angle PHI ASN 65 287.00 307.00 13 5.96 11.08 + +++++ + + +* + + + Angle PSI ASN 65 309.00 335.00 14 8.01 13.71 +++++*+ + ++ +++ + Angle PHI LEU 66 285.00 305.00 11 5.19 8.67 ++++ + + *+++ + Angle PSI LEU 66 307.00 327.00 9 5.07 15.73 + + + + + + ++ * Angle PSI THR 68 309.00 329.00 11 9.66 30.15 ++++ + +*+++ + Angle PHI ASP- 74 285.00 305.00 9 4.50 11.14 +* ++ + ++ ++ Angle PHI HIS 75 286.00 306.00 15 6.41 9.80 + + ++++++ +++*+++ Angle PSI LYS+ 76 310.00 330.00 17 9.75 15.91 ++ + +++++++ +++*+++ Angle PHI LYS+ 77 285.00 305.00 9 4.91 14.88 ++ ++++ * + + Angle PSI LEU 79 310.00 330.00 18 11.15 17.67 ++++++++++*++ +++++ Angle PHI LYS+ 80 286.00 306.00 16 10.12 17.64 + ++*++++ ++++++ + + Angle PHI GLU- 90 283.00 303.00 6 4.26 22.27 +* +++ + Angle PSI GLU- 90 311.00 331.00 6 2.92 10.74 * + + ++ + Angle PHI GLU- 91 273.00 305.00 6 3.48 11.26 +++ + *+ Angle PSI GLU- 91 309.00 349.00 6 3.94 10.10 + + + + +* 98 violated distance constraints. 27 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.80 +/- 0.31 A (0.56..1.88 A) Average heavy atom RMSD to mean : 1.37 +/- 0.23 A (1.15..2.16 A)