Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 162.90 37 189.4 2.30 113 69.9 0.51 43 576.4 38.94 2 163.83 30 196.8 1.81 105 69.4 0.66 47 662.8 40.07 3 163.98 35 193.3 2.02 117 72.0 0.63 46 613.3 36.01 4 164.27 39 195.9 1.80 111 71.3 0.64 42 599.6 32.86 5 165.18 35 190.7 1.82 109 68.5 0.59 48 636.0 39.48 6 165.29 36 189.5 1.80 111 71.3 0.66 50 678.2 40.79 7 166.95 31 196.3 1.84 95 69.9 0.74 39 532.7 36.02 8 167.24 38 194.0 1.78 123 76.9 0.65 46 619.9 32.71 9 167.82 29 197.0 2.08 125 74.1 0.67 35 584.1 41.30 10 167.95 40 191.5 1.74 115 72.2 0.77 43 601.6 33.45 11 169.81 41 194.4 2.07 129 75.5 0.74 37 571.2 27.46 12 169.81 38 189.8 2.19 119 72.4 0.78 51 687.0 36.48 13 169.99 34 199.0 1.88 129 77.2 0.74 41 570.3 25.58 14 170.20 32 197.4 1.97 112 70.6 0.76 39 603.0 30.67 15 170.77 34 199.5 1.87 107 68.5 0.80 44 635.9 33.36 16 171.04 38 198.3 1.93 122 73.8 0.66 47 649.0 33.79 17 171.24 38 203.5 1.85 102 72.5 0.79 41 583.5 30.53 18 172.74 32 202.1 1.98 117 74.1 0.67 41 612.2 42.17 19 172.81 45 196.3 2.00 122 71.9 0.68 42 633.7 33.95 20 172.96 36 190.6 2.10 111 72.4 0.71 49 664.6 37.06 Ave 168.34 36 195.3 1.94 115 72.2 0.69 44 615.7 35.13 +/- 3.17 4 4.1 0.15 9 2.4 0.07 4 39.4 4.45 Min 162.90 29 189.4 1.74 95 68.5 0.51 35 532.7 25.58 Max 172.96 45 203.5 2.30 129 77.2 0.80 51 687.0 42.17 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.90 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN SER 111 - HA GLU- 114 4.37 18 1.03 1.27 ++++++++ ++++++*+ ++ # peak 555 # SUP 5.17 HA GLU- 85 - HN SER 111 # SUP 1.50 Upper HG LEU 89 - HN GLN 91 3.60 6 0.90 1.37 + + * + + + # peak 1156 # SUP 4.89 HB2 LEU 62 - HN GLN 91 # SUP 0.66 HB3 LEU 73 - HN GLN 91 # SUP 0.85 Upper QG2 VAL 88 - HN GLN 91 4.19 16 1.03 1.28 + +++++++* ++ +++++ # peak 1160 # SUP 3.86 HN GLN 91 - QG1 VAL 119 # SUP 1.39 HB3 LEU 73 - HN GLN 91 # SUP 0.85 Upper HB2 ARG+ 103 - HN GLN 105 3.48 6 0.69 1.15 + + + + +* # peak 1217 # SUP 4.29 HG LEU 93 - HN GLN 105 # SUP 1.50 HN GLN 105 - HB2 PRO 109 # SUP 1.00 Upper HB VAL 104 - HN GLN 107 3.50 8 0.88 1.13 + + + ++ + *+ # peak 1234 # SUP 3.51 HB2 ARG+ 103 - HN GLN 107 # SUP 2.37 HN GLN 107 - HB2 PRO 109 # SUP 2.47 HN GLN 107 - QB ARG+ 123 # SUP 0.14 QG PRO 75 - HN GLN 107 # SUP 0.02 Upper HG3 PRO 98 - HN GLN 101 4.40 12 1.25 1.90 + ++++ + + *+ ++ + # peak 1563 # SUP 2.28 HG3 PRO 98 - HN GLY 127 # SUP 0.26 HG3 PRO 40 - HN LEU 68 # SUP 0.02 HG3 PRO 40 - HN SER 79 # SUP 0.08 HG3 PRO 40 - HN LEU 89 # SUP 0.02 HG3 PRO 40 - HN ALA 116 # SUP 0.02 Upper QB ALA 61 - HG3 GLU- 113 3.98 20 1.40 1.68 ++++++++++++++++++*+ # peak 1608 # SUP 3.12 HG3 PRO 58 - QB ALA 61 # SUP 1.49 Upper QB ALA 116 - HN VAL 119 3.80 6 0.83 1.08 * + + + + + # peak 1660 # SUP 0.76 HN GLN 91 - QB ALA 116 # SUP 0.80 Upper HD2 ARG+ 44 - HB2 LEU 45 4.07 16 1.19 1.93 ++ + ++ +++++* +++++ # peak 1818 # SUP 5.94 HD2 ARG+ 44 - HB3 LEU 73 # SUP 3.23 HD2 ARG+ 44 - HG2 ARG+ 70 # SUP 0.02 HD2 ARG+ 44 - QE MET 83 # SUP 0.02 HD2 ARG+ 44 - QB LEU 84 # SUP 0.02 HD2 ARG+ 44 - HB2 LEU 86 # SUP 0.02 HD2 ARG+ 44 - QD LYS+ 80 # SUP 0.02 Upper HA LEU 86 - HB3 LEU 89 4.42 17 1.13 1.45 ++++ +++*++ + ++++++ # peak 1886 # SUP 3.34 HB3 LEU 73 - HA LEU 86 # SUP 7.49 HA GLU- 67 - HB3 LEU 73 # SUP 2.75 HB3 LEU 73 - HA GLU- 76 # SUP 2.65 HA1 GLY 39 - HB3 LEU 73 # SUP 1.19 HB3 LEU 89 - HA ARG+ 103 # SUP 0.02 Upper HA PHE 50 - HB2 HIS 51 4.53 20 1.12 1.17 ++++++++++++*+++++++ # peak 2041 # SUP 5.14 HB2 HIS 51 - HA GLN 64 # SUP 2.31 Upper HB3 HIS 51 - HB2 GLN 64 4.23 20 1.79 2.19 +++++++++++*++++++++ # peak 2042 # SUP 3.53 HB3 HIS 51 - HG2 PRO 97 # SUP 1.29 HB3 HIS 51 - QG GLU- 54 # SUP 1.55 HB3 HIS 51 - HG2 PRO 58 # SUP 0.25 HB3 HIS 51 - HB VAL 119 # SUP 0.09 Upper HB3 HIS 51 - QG GLU- 53 4.47 14 0.94 1.13 +*+++ ++ ++++++ + # peak 2043 # SUP 4.80 HB3 HIS 51 - HB3 GLN 64 # SUP 2.48 HB3 HIS 51 - QG GLU- 90 # SUP 0.17 Upper HB2 HIS 51 - HB3 GLU- 53 4.95 6 0.91 2.07 + + * + + + # peak 2050 # SUP 2.97 QB ARG+ 48 - HB2 HIS 51 # SUP 0.02 Upper HA GLU- 54 - HA THR 56 4.74 18 0.95 1.05 ++++++++++ + +++*+++ # peak 2111 # SUP 5.43 HA THR 56 - HD3 PRO 58 # SUP 1.59 Upper HA ALA 55 - QG2 THR 56 4.20 19 1.22 1.47 ++++*+++++++++++++ + # peak 2114 # SUP 5.48 Upper HB3 LEU 62 - HN ALA 116 4.42 10 0.86 1.46 + +++++*+ + + # peak 2297 # SUP 3.65 HN GLN 59 - HB3 LEU 62 # SUP 5.24 HB3 LEU 62 - HN LEU 89 # SUP 0.75 HB3 LEU 62 - HN LEU 68 # SUP 0.02 Upper HB3 LEU 73 - QG GLN 82 3.48 18 1.25 1.93 ++++++++++ +++++ *++ # peak 2617 # SUP 3.60 HG3 GLN 71 - HB3 LEU 73 # SUP 7.64 QG GLN 82 - QD1 LEU 118 # SUP 0.02 QG GLN 82 - QD2 LEU 118 # SUP 0.02 QG1 VAL 77 - QG GLN 82 # SUP 0.02 Upper HB3 TRP 72 - HB3 LEU 73 5.17 6 0.40 1.08 *+++ + + # peak 2634 # SUP 12.91 HB3 TRP 72 - HG LEU 73 # SUP 8.02 Upper HB3 ARG+ 74 - HA PRO 75 3.45 10 0.95 1.36 ++ ++ *++ + + + # peak 2693 # SUP 6.62 HA PRO 75 - HG LEU 84 # SUP 3.64 HA PRO 75 - HG LEU 86 # SUP 0.02 Upper HN LEU 73 - HD2 PRO 75 4.70 16 1.01 1.57 +++*++ ++++ + + ++++ # peak 2707 # SUP 3.48 HD2 PRO 75 - HN ARG+ 108 # SUP 3.44 Upper HN SER 79 - HA GLN 82 3.63 11 0.96 1.28 ++++ + ++* + + + # peak 2933 # SUP 2.41 Upper HB3 LEU 73 - QB LEU 84 3.25 9 0.83 1.22 + ++ * + ++ ++ # peak 2999 # SUP 11.55 QB LEU 84 - HB3 LEU 89 # SUP 2.45 QB LEU 84 - HB3 LEU 86 # SUP 3.60 Upper HB3 LEU 73 - QD2 LEU 86 2.40 19 1.36 2.30 *++++++++++++ ++++++ # peak 3049 # SUP 9.90 QD2 LEU 86 - QD1 LEU 87 # SUP 6.55 QD1 LEU 84 - QD2 LEU 86 # SUP 3.19 QD2 LEU 86 - QD2 LEU 89 # SUP 0.98 Upper HB3 LEU 73 - HB2 LEU 87 3.42 18 1.46 2.08 + ++++++*++++++++++ # peak 3129 # SUP 7.47 HB2 LEU 87 - HG LEU 89 # SUP 0.92 QD LYS+ 80 - HB2 LEU 87 # SUP 1.53 HG2 ARG+ 70 - HB2 LEU 87 # SUP 0.55 Upper HB3 LEU 73 - QG PRO 75 3.73 7 0.86 1.38 + +* + + ++ # peak 3264 # SUP 5.10 QG PRO 75 - QD1 LEU 86 # SUP 0.49 HB3 LEU 73 - HG LEU 93 # SUP 0.08 Upper HA LEU 93 - QB ALA 95 4.23 20 1.25 1.60 +++++++*++++++++++++ # peak 3274 # SUP 8.68 Upper HN LEU 96 - HG2 PRO 97 4.73 16 1.04 1.29 ++++++ +*++ + ++ +++ # peak 3431 # SUP 7.18 QD PHE 92 - HG2 PRO 97 # SUP 4.71 HZ PHE 92 - HG2 PRO 97 # SUP 3.11 HE22 GLN 59 - HG2 PRO 97 # SUP 0.02 Upper HA PRO 98 - HA GLN 101 4.48 9 0.76 1.08 *+++ ++ + + + # peak 3433 # SUP 5.60 HA PRO 98 - HD3 PRO 109 # SUP 0.02 Upper HB3 LEU 73 - HN GLU- 85 3.94 15 1.13 1.79 + +++ + + ++*++++++ # peak 3908 # SUP 5.81 HB3 LEU 73 - HN GLN 82 # SUP 6.43 HE21 GLN 71 - HB3 LEU 73 # SUP 5.66 HN ALA 43 - HB3 LEU 73 # SUP 3.49 HN ALA 42 - HB3 LEU 73 # SUP 0.70 Upper QE PHE 50 - QD TYR 52 3.91 13 0.92 1.18 + + + + +++ ++*+++ # peak 60 # SUP 3.85 Upper HE1 HIS 51 - HA GLU- 53 4.93 20 1.19 1.47 ++++*+++++++++++++++ # peak 64 # SUP 4.11 HE1 HIS 51 - HA THR 56 # SUP 0.30 HE1 HIS 51 - HA ALA 55 # SUP 0.81 Upper HA PHE 50 - HD2 HIS 51 4.84 6 0.84 1.20 + + + * ++ # peak 69 # SUP 4.71 HD2 HIS 51 - HA TYR 52 # SUP 4.66 HD2 HIS 51 - HA GLN 64 # SUP 0.71 Upper QE TYR 52 - QB ALA 55 4.84 8 0.88 1.21 ++ * + + +++ # peak 235 # SUP 6.36 QE TYR 52 - QB ALA 102 # SUP 0.46 Upper HA CYS 49 - HE1 HIS 51 5.28 20 1.41 1.71 ++++++++++++++++++*+ # peak 254 # SUP 2.13 Upper HE1 HIS 51 - HB2 GLU- 53 4.76 19 1.27 1.58 +*++++++++ +++++++++ # peak 259 # SUP 2.23 HE1 HIS 51 - QB GLU- 54 # SUP 2.21 HE1 HIS 51 - HG LEU 93 # SUP 0.02 HE1 HIS 51 - HB3 GLU- 60 # SUP 0.02 HE1 HIS 51 - QG PRO 75 # SUP 0.02 Upper QB ARG+ 46 - QE PHE 47 4.32 17 1.14 1.56 + ++++ +++++++++ *++ # peak 313 # SUP 3.39 QE PHE 47 - QB ALA 61 # SUP 1.33 QE PHE 47 - HB3 PRO 112 # SUP 0.41 QE PHE 47 - HB2 LEU 93 # SUP 1.11 QE PHE 47 - HB2 ARG+ 74 # SUP 0.39 QE PHE 47 - HB3 GLU- 113 # SUP 0.21 QE PHE 47 - HB3 ARG+ 103 # SUP 0.02 Upper QD1 LEU 96 - HE22 GLN 101 4.02 6 0.73 1.09 +++* ++ # peak 3041 # SUP 12.00 QB GLU- 85 - HN SER 111 # SUP 2.56 QB GLU- 85 - HN GLN 107 # SUP 0.33 QB GLU- 85 - HE21 GLN 107 # SUP 0.10 Upper HZ2 TRP 72 - HA LEU 86 4.11 13 1.19 1.97 ++ ++ + +++* ++++ # peak 3657 # SUP 7.15 HA1 GLY 39 - HZ2 TRP 72 # SUP 1.61 HA GLU- 67 - HZ2 TRP 72 # SUP 0.84 HZ2 TRP 72 - HA GLU- 76 # SUP 0.75 HN ARG+ 103 - HD2 ARG+ 108 # SUP 1.74 HN ILE 100 - HD2 ARG+ 108 # SUP 1.18 QE PHE 47 - HD2 ARG+ 108 # SUP 0.85 HZ2 TRP 72 - HD2 ARG+ 108 # SUP 1.05 HN TRP 72 - HD2 ARG+ 108 # SUP 0.70 Upper HA GLU- 41 - HD1 TRP 72 3.90 11 0.78 1.45 ++ + + + +++* ++ # peak 3231 # SUP 1.22 HD1 TRP 72 - HA LEU 87 # SUP 1.84 HA PHE 92 - QD1 ILE 100 # SUP 0.52 HA PHE 92 - QQG VAL 104 # SUP 1.10 HA PHE 92 - QG2 ILE 100 # SUP 0.66 HB3 LEU 73 - HA PHE 92 # SUP 0.42 HA PHE 92 - QD1 LEU 122 # SUP 0.02 QG2 VAL 77 - HA PHE 92 # SUP 0.02 Upper HB3 LEU 73 - HN GLU- 113 4.73 11 0.86 1.34 +++ + + +++ ++* # peak 86 # SUP 6.29 QQG VAL 104 - HN GLU- 113 # SUP 0.02 QD2 LEU 86 - HN GLU- 113 # SUP 0.02 HN GLU- 113 - QD1 LEU 122 # SUP 0.02 QD1 ILE 100 - HN GLU- 113 # SUP 0.02 QG2 VAL 77 - HN GLU- 113 # SUP 0.02 HN GLU- 113 - QD2 LEU 122 # SUP 0.02 QG2 ILE 100 - HN GLU- 113 # SUP 0.02 HZ PHE 47 - HN CYS 69 # SUP 2.81 HZ PHE 47 - HN GLN 105 # SUP 0.02 HZ PHE 47 - HN GLU- 60 # SUP 0.02 Angle PSI PRO 40 325.00 341.00 8 4.33 11.53 * + ++++++ Angle PHI ALA 42 285.00 305.00 6 3.51 10.62 +* + +++ Angle PHI ARG+ 44 289.00 309.00 16 7.87 11.77 + ++++++++ ++++*++ Angle PSI ARG+ 44 306.00 326.00 17 10.03 19.18 ++++++ +++*++ + ++++ Angle PSI LEU 45 308.00 328.00 10 5.17 9.74 + +++ ++ +* + + Angle PSI ARG+ 46 312.00 332.00 8 7.24 21.75 ++ + + *+ ++ Angle PSI PHE 47 311.00 331.00 13 11.25 29.68 +++ + + +++ +++ +* Angle PHI ARG+ 48 269.00 299.00 6 3.43 13.30 + +++ * + Angle PHI HIS 51 232.00 270.00 14 10.07 19.88 + +++ +++ + + ++++* Angle PHI TYR 52 254.00 292.00 12 8.42 24.48 + ++++ ++ + * + + + Angle PSI TYR 52 120.00 140.00 20 31.00 40.07 +*++++++++++++++++++ Angle PHI GLU- 54 290.00 310.00 20 10.65 15.29 +++++++++++++++++++* Angle PSI ALA 55 310.00 330.00 15 5.72 10.39 ++++ +++ + + *+++++ Angle PSI THR 56 345.00 15.00 13 8.38 21.22 ++ +++ + +++++*+ Angle PSI PRO 58 319.00 329.00 18 13.83 22.55 ++*+++++++++++ ++++ Angle PHI GLN 59 283.00 303.00 17 9.94 19.95 ++++++++*+++++ +++ Angle PSI GLN 59 314.00 334.00 6 3.88 9.83 + ++* ++ Angle PSI LEU 65 308.00 328.00 7 2.69 8.53 + ++ +* ++ Angle PHI ARG+ 66 284.00 304.00 6 3.34 10.35 * + + + + + Angle PHI GLU- 67 281.00 301.00 7 2.70 8.80 *+++ + + + Angle PHI CYS 69 284.00 304.00 10 6.34 13.32 + ++++ + *+++ Angle PHI ARG+ 70 287.00 307.00 9 4.34 10.81 + +++ * + + + + Angle PSI ARG+ 70 309.00 329.00 12 5.97 12.77 ++ + + +++ +++ +* Angle PHI GLN 71 284.00 304.00 20 13.08 19.67 ++++*+++++++++++++++ Angle PSI GLU- 76 320.00 354.00 8 4.72 8.62 +++ + * + + + Angle PSI VAL 77 331.00 355.00 14 6.46 15.66 ++++ + ++ +++*+++ Angle PSI LYS+ 80 312.00 332.00 12 9.22 19.52 ++ +++ +*+++++ Angle PHI GLU- 81 287.00 307.00 16 9.80 23.95 ++++++ ++*++ +++++ Angle PSI GLU- 81 310.00 330.00 19 14.60 24.45 ++++++++*+++++++++ + Angle PHI GLN 82 284.00 304.00 17 17.85 33.79 ++ ++++ ++++++*++++ Angle PSI GLN 82 312.00 332.00 18 11.52 20.47 ++++++*++++ + ++++++ Angle PHI MET 83 285.00 305.00 20 19.26 32.71 +++++++*++++++++++++ Angle PHI LEU 84 287.00 307.00 15 9.48 17.88 +++++++++++ +++ * Angle PHI GLU- 85 285.00 305.00 15 7.89 13.43 ++++ ++++ +*++++ + Angle PSI GLU- 85 306.00 326.00 17 10.33 23.56 ++++++*++++++ ++++ Angle PHI LEU 86 286.00 306.00 7 5.62 24.67 + + + + * + + Angle PHI LEU 87 283.00 303.00 19 20.68 38.94 *++++++++++++++ ++++ Angle PSI LEU 87 309.00 329.00 7 4.85 13.47 +++ + ++ * Angle PHI VAL 88 282.00 302.00 16 10.79 22.66 + +++++++ +++*++++ Angle PHI LEU 89 290.00 310.00 16 20.53 42.17 + ++++++++ ++ +++*+ Angle PSI LEU 89 303.00 323.00 18 10.87 16.92 +++++++++++++ *+++ + Angle PHI GLU- 90 287.00 307.00 11 6.66 17.73 + + + ++* + +++ + Angle PHI GLN 91 286.00 306.00 12 6.52 17.33 ++ ++ +++ + +* + + Angle PHI PHE 92 286.00 306.00 12 7.37 19.89 + ++ + +*+ + ++ ++ Angle PSI PRO 97 132.20 154.90 20 18.20 24.28 +*++++++++++++++++++ Angle PSI PRO 98 314.00 332.00 7 4.04 11.77 + + ++ *+ + Angle PHI GLU- 99 284.00 304.00 14 6.58 12.05 ++ ++++ ++* + ++ ++ Angle PHI ILE 100 287.00 307.00 20 22.84 29.75 ++++++++*+++++++++++ Angle PSI GLN 101 309.00 329.00 7 4.47 11.56 + + + * ++ + Angle PHI ALA 102 288.00 308.00 7 3.85 9.66 *+ + + +++ Angle PSI ALA 102 309.00 329.00 11 5.92 13.01 ++ + ++ ++* ++ + Angle PSI ARG+ 103 307.00 327.00 15 7.86 14.71 +*++ +++ + + +++ +++ Angle PHI GLN 105 288.00 308.00 15 8.05 15.77 +++ + +++++++ +*+ + Angle PHI GLY 106 281.00 301.00 15 5.83 11.72 *+++ +++ + ++ ++++ + Angle PHI GLY 110 58.00 92.00 16 9.82 19.44 ++* +++++++ ++++ ++ Angle PSI PRO 112 316.00 332.00 7 3.24 11.96 + +++ +* + 41 violated distance constraints. 56 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 0.71 +/- 0.14 A (0.42..1.00 A) Average heavy atom RMSD to mean : 1.15 +/- 0.15 A (0.92..1.47 A)