Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 160.11 42 191.3 1.88 108 66.7 0.60 42 563.1 28.25 2 161.54 38 198.1 1.87 85 63.1 0.76 45 596.0 29.14 3 161.60 36 193.2 1.56 117 72.6 0.62 40 568.0 34.43 4 163.91 38 191.5 2.26 105 73.5 0.65 46 614.9 25.86 5 166.09 32 190.3 1.89 103 71.8 0.65 39 575.0 31.20 6 166.46 32 197.9 1.80 121 72.4 0.57 38 571.6 32.90 7 166.56 34 191.3 1.95 112 68.2 0.74 48 639.8 31.00 8 166.94 30 203.0 1.89 111 70.7 0.65 46 605.0 29.18 9 168.34 37 199.9 2.05 118 71.7 0.64 43 576.7 38.71 10 168.65 30 205.5 1.96 103 67.8 0.80 52 646.4 35.78 11 169.38 33 194.9 2.27 136 77.3 0.64 46 622.7 26.67 12 169.74 41 198.4 1.71 114 71.5 0.71 40 586.7 31.16 13 169.92 37 193.0 1.87 121 70.4 0.75 44 620.0 36.87 14 170.07 36 199.0 1.92 110 70.8 0.68 36 541.7 27.60 15 171.27 39 201.2 2.31 101 66.2 0.59 40 547.1 25.06 16 171.38 35 198.2 1.88 103 68.7 0.67 50 705.0 39.47 17 172.29 37 199.0 1.95 128 75.2 0.68 43 580.8 31.26 18 172.57 36 201.7 1.94 109 72.4 0.63 36 543.9 34.76 19 172.69 33 201.1 1.79 117 73.0 0.60 45 633.9 35.62 20 173.69 38 204.5 2.04 110 71.9 0.71 52 673.1 36.78 Ave 168.16 36 197.6 1.94 112 70.8 0.67 44 600.6 32.09 +/- 3.87 3 4.5 0.18 11 3.2 0.06 5 42.8 4.22 Min 160.11 30 190.3 1.56 85 63.1 0.57 36 541.7 25.06 Max 173.69 42 205.5 2.31 136 77.3 0.80 52 705.0 39.47 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 HA GLN 82 - HN GLU- 85 3.97 7 0.77 1.08 + + + ++ * + # peak 385 # SUP 4.27 HN GLU- 85 - HA LEU 89 # SUP 2.94 Upper HN SER 111 - HA GLU- 114 4.36 11 0.92 1.23 + + + + + * ++ +++ # peak 555 # SUP 5.07 HA GLU- 85 - HN SER 111 # SUP 2.25 Upper HG LEU 89 - HN GLN 91 3.59 20 1.27 1.76 ++++++++++++++++++*+ # peak 1156 # SUP 4.97 HB3 LEU 73 - HN GLN 91 # SUP 0.93 HB2 LEU 62 - HN GLN 91 # SUP 0.70 Upper QG2 VAL 88 - HN GLN 91 4.18 13 0.82 1.12 ++++++ + *+ +++ + # peak 1160 # SUP 3.86 HN GLN 91 - QG1 VAL 119 # SUP 1.38 HB3 LEU 73 - HN GLN 91 # SUP 0.93 Upper HB2 ARG+ 103 - HN GLN 105 3.47 6 0.79 1.08 * ++ + + + # peak 1217 # SUP 4.29 HG LEU 93 - HN GLN 105 # SUP 1.50 HN GLN 105 - HB2 PRO 109 # SUP 1.31 Upper HG3 PRO 98 - HN GLN 101 4.43 10 0.96 1.86 + + ++++*+++ # peak 1563 # SUP 2.36 HG3 PRO 98 - HN GLY 127 # SUP 0.52 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 4.00 20 1.30 1.74 ++++++++++++++*+++++ # peak 1608 # SUP 3.13 HG3 PRO 58 - QB ALA 61 # SUP 1.51 Upper HD2 ARG+ 44 - HB2 LEU 45 4.09 10 1.02 1.88 * ++ + ++ ++ ++ # peak 1818 # SUP 5.94 HD2 ARG+ 44 - HB3 LEU 73 # SUP 3.29 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 Upper HA PHE 50 - HB2 HIS 51 4.55 20 1.03 1.06 ++++++++++++++++*+++ # peak 2041 # SUP 5.15 HB2 HIS 51 - HA GLN 64 # SUP 2.36 HB2 HIS 51 - HA PRO 98 # SUP 0.22 Upper HB3 HIS 51 - HB2 GLN 64 4.25 20 1.68 2.05 ++++++++*+++++++++++ # peak 2042 # SUP 3.57 HB3 HIS 51 - HG2 PRO 97 # SUP 1.35 HB3 HIS 51 - QG GLU- 54 # SUP 1.92 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 4.50 19 1.07 1.20 +++++++++*+++++++++ # peak 2043 # SUP 4.72 HB3 HIS 51 - HB3 GLN 64 # SUP 2.78 HB3 HIS 51 - QG GLU- 90 # SUP 0.16 Upper HA ALA 55 - QG2 THR 56 4.22 19 1.37 1.58 ++++++++++++++++*++ # peak 2114 # SUP 5.47 HA ALA 55 - HB3 LEU 62 # SUP 0.43 Upper HB3 LEU 73 - QG GLN 82 3.50 18 1.27 1.81 +++++++*++++ ++++++ # peak 2617 # SUP 3.94 HG3 GLN 71 - HB3 LEU 73 # SUP 7.36 QG GLN 82 - QD1 LEU 118 # SUP 0.02 QG GLN 82 - QD2 LEU 118 # SUP 0.02 HG3 GLN 71 - QD2 LEU 118 # SUP 0.02 HG3 GLN 71 - QD1 LEU 118 # SUP 0.02 Upper HB3 ARG+ 74 - HA PRO 75 3.47 17 1.04 1.36 ++++++ *++++++++++ # peak 2693 # SUP 6.53 HA PRO 75 - HG LEU 86 # SUP 0.90 HA PRO 75 - HG LEU 84 # SUP 3.40 HA PRO 75 - HG LEU 87 # SUP 0.11 Upper HN LEU 73 - HD2 PRO 75 4.72 9 0.61 1.36 + + + * ++++ + # peak 2707 # SUP 3.45 HD2 PRO 75 - HN ARG+ 108 # SUP 5.34 Upper HN SER 79 - HA GLN 82 3.65 11 0.95 1.33 ++ ++ + +++ * ++ # peak 2933 # SUP 2.39 Upper HB3 LEU 73 - QB LEU 84 3.27 15 1.18 1.73 ++++++++ ++ ++ ++* # peak 2999 # SUP 12.59 QB LEU 84 - HB3 LEU 89 # SUP 2.48 QB LEU 84 - HB3 LEU 86 # SUP 4.38 Upper HG3 GLU- 81 - QD1 LEU 84 4.21 6 0.78 1.33 ++ + + * + # peak 3028 # SUP 4.60 HB3 LEU 73 - HG3 GLU- 81 # SUP 3.09 HG3 GLU- 81 - QD2 LEU 89 # SUP 0.30 Upper HB3 LEU 73 - QD2 LEU 86 2.40 14 1.17 1.72 +++++++ ++++* + + # peak 3049 # SUP 11.29 QD2 LEU 86 - QD1 LEU 87 # SUP 6.55 QD1 LEU 84 - QD2 LEU 86 # SUP 3.35 QD2 LEU 86 - QD2 LEU 89 # SUP 0.68 Upper HG3 GLU- 85 - QD1 LEU 86 3.98 8 0.89 1.57 +++ + ++ + * # peak 3057 # SUP 3.31 HG2 PRO 40 - QD1 LEU 86 # SUP 0.67 QD1 LEU 86 - HB2 LEU 89 # SUP 0.75 HB2 PRO 38 - QD1 LEU 86 # SUP 0.02 Upper HB3 LEU 73 - HB2 LEU 87 3.44 18 1.28 2.07 +++++++ ++++++*+++ + # peak 3129 # SUP 8.56 HB2 LEU 87 - HG LEU 89 # SUP 1.01 HG2 ARG+ 70 - HB2 LEU 87 # SUP 0.73 QD LYS+ 80 - HB2 LEU 87 # SUP 0.75 HB2 LEU 87 - HB3 ARG+ 108 # SUP 0.67 Upper HB3 LEU 73 - QG PRO 75 3.74 8 0.81 1.20 + + + +++ * + # peak 3264 # SUP 5.09 QG PRO 75 - QD1 LEU 86 # SUP 0.52 HB3 LEU 73 - HG LEU 93 # SUP 0.09 Upper HA LEU 93 - QB ALA 95 4.25 20 1.21 1.55 +++++*++++++++++++++ # peak 3274 # SUP 8.63 Upper HN LEU 96 - HG2 PRO 97 4.75 10 0.89 1.15 + ++ + + *+ + + + # peak 3431 # SUP 7.20 QD PHE 92 - HG2 PRO 97 # SUP 4.93 HZ PHE 92 - HG2 PRO 97 # SUP 3.16 HN PHE 50 - HG2 PRO 97 # SUP 0.28 HE22 GLN 59 - HG2 PRO 97 # SUP 0.02 Upper HA PRO 98 - HA GLN 101 4.50 10 0.90 1.43 + ++ * +++ + + + # peak 3433 # SUP 5.62 HA PRO 98 - HD3 PRO 109 # SUP 0.53 Upper HB3 LEU 73 - HN GLU- 85 3.96 20 1.82 2.31 ++++++++++++++*+++++ # peak 3908 # SUP 6.12 HB3 LEU 73 - HN GLN 82 # SUP 7.11 HE21 GLN 71 - HB3 LEU 73 # SUP 5.55 HN ALA 43 - HB3 LEU 73 # SUP 3.74 HN ALA 42 - HB3 LEU 73 # SUP 1.04 Upper QD TYR 52 - HA ALA 55 4.29 7 0.77 1.06 * + + ++++ # peak 44 # SUP 5.19 QD TYR 52 - HA THR 56 # SUP 5.68 QD TYR 52 - HB THR 56 # SUP 5.92 Upper HE1 HIS 51 - HA GLU- 53 5.11 20 1.13 1.34 +*++++++++++++++++++ # peak 64 # SUP 4.10 HE1 HIS 51 - HA THR 56 # SUP 0.30 HE1 HIS 51 - HA ALA 55 # SUP 0.92 Upper HZ2 TRP 72 - HB3 LEU 86 4.58 7 0.61 1.39 ++ ++ + + * # peak 191 # SUP 7.71 HZ2 TRP 72 - HB3 LEU 73 # SUP 11.38 HB3 LEU 65 - HZ2 TRP 72 # SUP 0.72 HZ2 TRP 72 - HB3 LEU 89 # SUP 0.86 Upper QE TYR 52 - QB ALA 55 5.01 12 0.97 1.19 ++++ ++ +*++ ++ # peak 235 # SUP 6.36 QE TYR 52 - QB ALA 102 # SUP 0.10 Upper HA CYS 49 - HE1 HIS 51 5.47 20 1.38 1.58 +*++++++++++++++++++ # peak 254 # SUP 2.15 Upper HE1 HIS 51 - HB2 GLU- 53 4.93 19 1.22 1.62 *++++++++++++++++++ # peak 259 # SUP 2.23 HE1 HIS 51 - QB GLU- 54 # SUP 2.17 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 HE1 HIS 51 - HB3 PRO 98 # SUP 0.02 Upper QB ARG+ 46 - QE PHE 47 4.48 6 0.88 1.28 + + + ++ * # peak 313 # SUP 3.46 QE PHE 47 - QB ALA 61 # SUP 1.31 QE PHE 47 - HB3 PRO 112 # SUP 0.33 QE PHE 47 - HB2 LEU 93 # SUP 1.19 QE PHE 47 - HB3 GLU- 113 # SUP 0.21 QE PHE 47 - HB2 ARG+ 74 # SUP 0.13 QE PHE 47 - HB3 ARG+ 103 # SUP 0.02 Upper HD3 PRO 75 - HA ARG+ 108 3.83 13 1.06 1.70 ++ ++ +++ ++ ++*+ # peak 3043 # SUP 3.56 QD ARG+ 74 - HA ARG+ 108 # SUP 3.13 HD3 PRO 75 - HA GLN 107 # SUP 1.08 HA GLN 107 - QD ARG+ 124 # SUP 0.93 QD ARG+ 74 - HA GLN 107 # SUP 0.83 HA ALA 61 - HD3 PRO 75 # SUP 0.09 HA ARG+ 108 - QD ARG+ 124 # SUP 0.53 HA ALA 61 - QD ARG+ 74 # SUP 0.09 HD2 ARG+ 44 - HA ALA 61 # SUP 0.02 QB GLU- 85 - HN GLY 110 # SUP 1.99 QB GLU- 85 - HN GLU- 113 # SUP 0.19 Upper HG3 GLU- 114 - QD2 LEU 118 3.50 7 0.47 1.24 + ++ + ++ * # peak 1272 # SUP 5.90 HB3 LEU 73 - HG3 GLU- 114 # SUP 1.56 QG1 VAL 88 - HG3 GLU- 114 # SUP 1.36 HG3 GLU- 114 - QD1 LEU 118 # SUP 2.86 QD2 LEU 86 - HG3 GLU- 114 # SUP 0.28 QD1 LEU 93 - HG3 GLU- 114 # SUP 1.01 QG2 ILE 100 - HG3 GLU- 114 # SUP 0.12 HB3 LEU 73 - HN GLU- 113 # SUP 4.50 QQG VAL 104 - HN GLU- 113 # SUP 0.02 QD2 LEU 86 - HN GLU- 113 # SUP 0.02 QG2 VAL 77 - HN GLU- 113 # SUP 0.02 QD1 ILE 100 - HN GLU- 113 # SUP 0.02 HN GLU- 113 - QD1 LEU 122 # SUP 0.02 QG2 ILE 100 - HN GLU- 113 # SUP 0.02 HN GLU- 113 - QD2 LEU 122 # SUP 0.02 Upper QD1 LEU 62 - HG2 PRO 112 4.43 6 0.53 1.08 ++ +++* # peak 855 # SUP 6.60 HB3 LEU 73 - HG2 PRO 112 # SUP 4.27 HE22 GLN 59 - QB ALA 117 # SUP 4.45 HE22 GLN 59 - HB3 LEU 118 # SUP 0.91 HE22 GLN 59 - HB3 LYS+ 80 # SUP 0.02 HB2 ARG+ 44 - HE22 GLN 59 # SUP 0.02 Upper HA ARG+ 74 - HN ARG+ 108 3.58 12 0.94 1.39 + + ++++ + ++* ++ # peak 1173 # SUP 4.86 HN ARG+ 108 - HD2 PRO 112 # SUP 2.19 HA GLU- 99 - HN ARG+ 108 # SUP 1.40 HA ALA 102 - HN ARG+ 108 # SUP 0.31 HA PRO 98 - HN ARG+ 108 # SUP 0.78 QD2 LEU 62 - HN LEU 93 # SUP 4.09 QD1 LEU 73 - HN LEU 93 # SUP 0.24 HB3 LEU 73 - HN LEU 93 # SUP 0.97 Upper HB THR 56 - HN GLN 64 3.67 8 0.84 1.75 + ++ + +* ++ # peak 3856 # SUP 5.63 HA THR 56 - HN GLN 64 # SUP 1.50 HA ALA 55 - HN GLN 64 # SUP 1.42 HN GLN 64 - HA1 GLY 110 # SUP 0.02 HA PRO 109 - QB GLU- 114 # SUP 4.54 Upper HN ARG+ 74 - QG ARG+ 108 3.62 11 0.89 1.21 ++ + ++ ++ *++ + # peak 3656 # SUP 5.99 HN LEU 73 - HD2 ARG+ 108 # SUP 2.80 HN VAL 104 - HD2 ARG+ 108 # SUP 2.10 HD2 ARG+ 108 - HN GLY 121 # SUP 0.16 HD2 ARG+ 108 - HN ARG+ 124 # SUP 0.02 HN ARG+ 70 - HD2 ARG+ 108 # SUP 0.02 Angle PSI PRO 40 325.00 341.00 7 4.10 11.03 + + + + * ++ Angle PHI ARG+ 44 289.00 309.00 12 6.78 12.52 + ++ + *+ + +++++ Angle PSI ARG+ 44 306.00 326.00 18 10.73 15.90 ++*+++++++ +++++ +++ Angle PSI ARG+ 46 312.00 332.00 15 8.79 17.56 + ++++++ +++++ ++* Angle PSI PHE 47 311.00 331.00 20 20.42 36.87 ++++++++++++*+++++++ Angle PSI CYS 49 309.00 355.00 16 7.00 11.84 ++++ *++++++ ++++ + Angle PSI PHE 50 120.00 140.00 6 3.20 7.69 * + + + ++ Angle PHI HIS 51 232.00 270.00 18 13.03 21.05 +++++++++ *++++++++ Angle PSI HIS 51 99.00 143.00 14 9.33 17.83 * + + +++++ +++ +++ Angle PHI TYR 52 254.00 292.00 13 5.33 11.38 ++++ + ++ *+ ++++ Angle PSI TYR 52 120.00 140.00 20 30.27 38.71 ++++++++*+++++++++++ Angle PHI GLU- 54 290.00 310.00 20 11.78 15.77 +*++++++++++++++++++ Angle PSI PRO 58 319.00 329.00 19 17.31 23.20 +++++++++++++ +++++* Angle PHI GLN 59 283.00 303.00 17 6.40 11.94 + +++++++++ + ++*+++ Angle PHI ALA 61 288.00 308.00 8 3.78 7.09 + + ++* + + + Angle PHI LEU 62 289.00 309.00 10 4.59 9.85 + ++ * ++ ++ + + Angle PHI ALA 63 284.00 304.00 9 5.39 14.35 + ++ + + *++ + Angle PHI LEU 65 289.00 309.00 8 3.61 12.15 +++ + * + ++ Angle PHI ARG+ 66 284.00 304.00 8 4.97 19.12 + + ++ + *+ + Angle PSI LEU 68 308.00 328.00 6 3.33 12.01 * + ++ ++ Angle PHI ARG+ 70 287.00 307.00 12 6.67 22.09 +++ + ++ * + +++ + Angle PSI GLN 71 313.00 343.00 14 7.48 17.41 ++ ++++ +++++ ++* Angle PSI VAL 77 331.00 355.00 8 3.92 7.85 ++ ++ +* + + Angle PSI SER 79 155.00 175.00 15 6.33 14.93 + ++ ++++++ + *+ +++ Angle PSI LYS+ 80 312.00 332.00 9 5.37 20.89 ++ + *+++ ++ Angle PHI GLU- 81 287.00 307.00 8 11.66 39.47 + + + + + *+ + Angle PSI GLU- 81 310.00 330.00 20 17.56 34.13 ++++++++++++*+++++++ Angle PHI GLN 82 284.00 304.00 9 8.59 28.53 ++ +*+ + + ++ Angle PSI GLN 82 312.00 332.00 14 9.40 18.09 + ++ ++ +++++++ +* Angle PHI MET 83 285.00 305.00 20 24.24 34.43 ++*+++++++++++++++++ Angle PSI MET 83 308.00 328.00 9 6.72 25.77 ++ +++ + * + + Angle PHI LEU 84 287.00 307.00 15 9.18 21.39 ++ * +++ +++ ++++++ Angle PSI LEU 84 308.00 328.00 6 4.46 16.51 + + ++ * + Angle PHI GLU- 85 285.00 305.00 14 7.70 18.38 +++++ +*++ ++ + + + Angle PSI GLU- 85 306.00 326.00 9 5.84 19.04 +*+ + +++ + + Angle PHI LEU 86 286.00 306.00 18 15.20 28.11 ++ ++++++++ *+++++++ Angle PHI LEU 87 283.00 303.00 14 11.36 28.26 ++++ +++ ++ ++* ++ Angle PSI LEU 87 309.00 329.00 8 4.65 11.62 ++ + ++ + *+ Angle PHI VAL 88 282.00 302.00 6 2.76 7.36 *+ + + + + Angle PSI LEU 89 303.00 323.00 10 4.27 7.74 ++++*+ + + + + Angle PHI GLU- 90 287.00 307.00 11 5.31 9.08 + * + + ++ ++ ++ + Angle PSI GLU- 90 308.00 328.00 19 7.97 13.41 +++++++++ *+++++++++ Angle PHI GLN 91 286.00 306.00 18 10.93 27.84 ++++++++ +++++++ +*+ Angle PSI PHE 92 305.00 325.00 8 4.25 9.54 + + + + + +* + Angle PSI PRO 97 132.20 154.90 20 21.82 25.75 ++*+++++++++++++++++ Angle PHI GLU- 99 284.00 304.00 14 5.84 11.96 + + +*++++ + ++ +++ Angle PHI ILE 100 287.00 307.00 20 20.25 30.05 ++++++++++++++++*+++ Angle PSI ILE 100 308.00 328.00 6 3.29 20.87 ++ * ++ + Angle PHI GLN 101 289.00 309.00 7 3.55 11.34 +++ + *++ Angle PSI ALA 102 309.00 329.00 15 7.36 12.54 ++++++ + ++ ++++*+ Angle PSI ARG+ 103 307.00 327.00 16 6.90 18.68 + +++ ++++*++++ +++ Angle PHI GLN 105 288.00 308.00 14 7.46 16.54 ++ ++ + *+++++++ + Angle PHI GLY 106 281.00 301.00 15 6.71 16.68 ++++ ++ * +++ ++++ + Angle PHI GLY 110 58.00 92.00 19 13.99 21.76 ++++++++++++++*+ +++ Angle PSI GLY 110 350.00 46.00 15 7.00 14.11 *+++ +++ ++++++++ Angle PSI PRO 112 316.00 332.00 9 4.66 11.69 + + +++ + * + + Angle PHI ALA 116 287.00 307.00 6 2.77 9.13 + * + + ++ Angle PSI ALA 116 310.00 330.00 7 3.67 9.31 + + ++ + *+ 39 violated distance constraints. 58 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 0.69 +/- 0.17 A (0.42..1.05 A) Average heavy atom RMSD to mean : 1.14 +/- 0.18 A (0.89..1.52 A)