Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 165.18 10 132.8 3.78 97 60.0 0.89 33 441.5 27.84 2 165.74 12 126.3 3.66 98 57.7 0.72 38 519.6 43.39 3 166.12 9 129.5 3.94 106 65.3 0.81 39 578.4 43.78 4 167.86 9 140.8 2.99 127 69.9 0.87 33 573.0 32.90 5 168.75 10 136.4 4.00 108 65.2 0.73 37 531.6 40.61 6 170.27 9 129.1 3.75 110 64.0 0.76 38 563.1 46.03 7 172.75 9 137.9 2.63 103 63.8 0.80 44 748.7 48.35 8 172.95 7 140.2 2.33 125 68.3 0.92 35 647.3 54.36 9 173.08 12 126.9 4.31 99 61.6 1.03 38 631.6 46.32 10 173.36 8 141.2 2.11 120 68.5 0.82 44 686.4 35.06 11 173.38 12 130.6 3.06 100 62.4 0.99 42 701.0 65.54 12 173.59 15 136.4 1.93 121 72.3 0.95 33 453.9 34.27 13 173.88 15 133.5 2.69 119 66.3 0.77 40 581.3 39.28 14 174.85 9 138.3 2.28 126 75.4 0.81 43 724.1 53.24 15 176.17 10 135.7 3.00 116 67.3 0.73 34 543.8 28.43 16 176.73 11 139.2 2.32 132 71.6 1.07 42 639.3 38.58 17 177.23 12 138.4 2.41 114 66.2 1.13 39 564.5 45.87 18 177.70 9 131.4 3.86 149 82.3 0.91 35 528.3 34.35 19 178.61 11 143.3 2.95 123 69.7 0.69 40 682.8 36.23 20 179.86 13 142.2 2.26 128 72.9 0.84 31 468.1 34.22 Ave 172.90 11 135.5 3.01 116 67.5 0.86 38 590.4 41.43 +/- 4.24 2 5.1 0.72 13 5.5 0.12 4 87.3 9.14 Min 165.18 7 126.3 1.93 97 57.7 0.69 31 441.5 27.84 Max 179.86 15 143.3 4.31 149 82.3 1.13 44 748.7 65.54 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 1.50 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN HIS 75 - HA LYS+ 77 4.57 6 1.39 2.08 ++ + + * + # peak 531 # SUP 2.42 HN HIS 75 - HB3 SER 83 # SUP 0.46 HA ILE 61 - HN HIS 75 # SUP 0.21 HA1 GLY 49 - HN HIS 75 # SUP 0.02 Upper HA GLU- 40 - HG2 GLU- 93 3.32 11 1.46 2.44 ++++ ++ ++ * ++ # peak 568 # SUP 1.02 HA PRO 43 - HG2 GLU- 93 # SUP 1.11 HA ALA 39 - HG2 GLU- 93 # SUP 1.41 HG2 GLU- 93 - HA ALA 95 # SUP 0.35 Upper HD2 PRO 43 - HB3 LYS+ 73 3.64 16 1.60 1.89 +++ ++* + +++++++ ++ # peak 635 # SUP 0.99 HA LEU 79 - HB2 LYS+ 80 # SUP 5.04 HA PRO 37 - HB3 LYS+ 73 # SUP 0.68 HD3 PRO 37 - HB3 LYS+ 73 # SUP 0.41 HD2 PRO 43 - HB2 LYS+ 80 # SUP 1.04 Upper HD3 LYS+ 80 - HA LEU 82 3.73 6 1.00 1.66 + * + + ++ # peak 727 # SUP 1.31 HA GLU- 40 - HD3 LYS+ 80 # SUP 1.23 HD3 LYS+ 67 - HA ALA 96 # SUP 1.63 HD3 LYS+ 80 - HA ALA 96 # SUP 0.27 HD3 LYS+ 80 - HA ALA 95 # SUP 0.60 HA ALA 39 - HD3 LYS+ 67 # SUP 0.29 HD3 LYS+ 67 - HA ALA 95 # SUP 0.68 Upper HA PHE 70 - QE PHE 70 3.26 16 1.63 1.90 ++++ +++ +*+++++ ++ # peak 1512 # SUP 5.30 Upper HA PHE 70 - HZ PHE 70 4.69 20 1.76 1.97 ++++++++++++++++*+++ # peak 1516 # SUP 5.01 Upper HB2 ARG+ 58 - HG12 ILE 61 3.72 8 1.21 3.25 + +* + + + + + # peak 1520 # SUP 1.02 HB2 ARG+ 58 - HG2 LYS+ 76 # SUP 2.31 Upper HB3 HIS 69 - HZ PHE 70 4.13 6 0.91 2.33 + + * ++ + # peak 1941 # SUP 5.06 Upper HA1 GLY 47 - HA ILE 61 3.76 7 1.07 2.26 + +++++ * # peak 2077 # SUP 2.47 HA1 GLY 47 - HA1 GLY 49 # SUP 1.93 HA1 GLY 47 - HB3 SER 83 # SUP 0.36 Upper QD TYR 59 - HB2 PHE 60 2.80 11 1.56 2.53 +++ + + ++ * + ++ # peak 84 # SUP 5.69 HB2 CYS 53 - QD TYR 59 # SUP 2.06 QD TYR 59 - HB3 TYR 101 # SUP 0.31 HB2 ASN 38 - QD TYR 59 # SUP 0.13 QD TYR 59 - HB3 ASP- 74 # SUP 0.09 QD TYR 59 - HB3 ASN 65 # SUP 0.09 Upper HZ PHE 70 - HN LEU 82 3.83 19 2.81 4.31 ++++++++*+++++++ +++ # peak 177 # SUP 1.15 HZ PHE 70 - HN LEU 79 # SUP 2.03 HZ PHE 70 - HN SER 72 # SUP 2.76 HZ PHE 70 - HN SER 83 # SUP 0.16 Angle PHI PHE 41 238.00 286.00 11 6.66 19.62 + + * + +++ ++++ Angle PSI PHE 41 114.00 136.00 11 8.93 42.62 ++ +++ +* +++ + Angle PHI ASP- 42 231.00 279.00 14 21.58 41.83 ++++ ++ ++ + ++* ++ Angle PSI ASP- 42 118.00 152.00 20 27.89 65.54 ++++++++++*+++++++++ Angle PSI PRO 46 122.00 150.00 16 16.72 46.32 + + ++++*+++++++ ++ Angle PHI HIS 51 235.00 277.00 9 5.77 27.83 ++ ++ + +++* Angle PSI HIS 51 112.00 150.00 10 6.17 19.28 +++ +++ + + * + Angle PHI ARG+ 52 206.00 254.00 11 6.51 16.70 +++ + * ++++++ Angle PSI ARG+ 52 129.00 163.00 11 9.98 47.26 +++++ ++ + *++ Angle PHI CYS 53 265.00 307.00 10 9.21 26.33 +++ * ++ + +++ Angle PSI CYS 53 118.00 150.00 19 14.47 34.54 +++++++++++++++*+++ Angle PHI LEU 54 289.00 309.00 11 7.66 29.62 ++ + ++ +*+ +++ Angle PSI LEU 54 313.00 343.00 9 6.47 29.76 ++ + ++ + + *+ Angle PHI ALA 55 283.00 303.00 17 20.57 46.03 +++ +*+ +++ ++++++++ Angle PSI ALA 55 318.00 342.00 11 5.58 18.91 ++ ++++ ++ * ++ Angle PHI ARG+ 58 210.00 254.00 18 11.27 28.71 ++*+++++++ ++++++ ++ Angle PSI ARG+ 58 142.00 170.00 16 17.03 45.87 + +++++++++ ++ +*+ + Angle PHI TYR 59 206.00 254.00 10 8.92 28.43 ++ ++++*+ + + Angle PHI PHE 60 220.00 256.00 19 23.88 36.91 +++++++*+++++++++++ Angle PSI PHE 60 142.00 176.00 13 11.17 35.06 ++ +++++*++ + + + Angle PHI THR 64 280.00 300.00 7 6.14 22.38 + + *+ + + + Angle PSI THR 64 309.00 329.00 6 3.13 13.93 + ++ * + + Angle PHI ASN 65 287.00 307.00 11 7.47 24.17 + *+ + + +++ +++ Angle PSI ASN 65 309.00 335.00 11 6.24 24.28 +++ ++* + ++ + + Angle PHI LEU 66 285.00 305.00 10 7.01 16.58 * + + + +++ +++ Angle PSI LEU 66 307.00 327.00 15 9.83 20.76 +++++++ ++* ++++ + Angle PHI LYS+ 67 285.00 305.00 10 6.02 24.17 + + *+++ + + ++ Angle PHI THR 68 284.00 304.00 10 5.71 18.42 + ++ *+ + + ++ + Angle PSI THR 68 309.00 329.00 19 15.82 23.77 +++++++++++++++++ +* Angle PHI HIS 69 285.00 305.00 13 7.01 15.12 + +++* + ++ ++ +++ Angle PSI HIS 69 311.00 331.00 7 3.31 13.99 + ++ *+ + + Angle PHI PHE 70 266.00 302.00 10 6.78 21.39 + + + +++++ * + Angle PSI PHE 70 329.00 5.00 17 14.88 32.00 +++++++ ++ + +++++*+ Angle PHI LYS+ 73 291.00 311.00 16 8.95 24.55 ++ ++* ++ ++++++++ + Angle PHI ASP- 74 285.00 305.00 14 8.47 20.36 +++ ++++++ +++* + Angle PSI ASP- 74 308.00 328.00 12 7.34 28.75 + + ++ +++ ++ ++* Angle PHI HIS 75 286.00 306.00 19 14.37 26.67 +++++++++++++++*++ + Angle PHI LYS+ 76 285.00 305.00 10 6.73 25.23 + ++ ++ + ++ *+ Angle PSI LYS+ 76 310.00 330.00 19 12.46 21.26 ++++++ +++++++++++*+ Angle PHI LYS+ 77 285.00 305.00 12 7.71 21.77 + ++ + +++++ + *+ Angle PSI LYS+ 77 308.00 328.00 10 5.77 14.72 + +++ + ++ ++ * Angle PHI ARG+ 78 287.00 307.00 8 4.64 17.23 + ++ + + + +* Angle PSI ARG+ 78 312.00 332.00 10 6.34 24.23 + +++++ + + *+ Angle PHI LEU 79 285.00 305.00 11 4.89 13.57 +++ +*+ + + ++ + Angle PSI LEU 79 310.00 330.00 19 17.37 54.36 ++++++ *++++++++++++ Angle PHI LYS+ 80 286.00 306.00 19 13.75 31.88 +++++++++*++++++++ + Angle PSI LYS+ 80 311.00 331.00 10 7.59 27.40 + + *++ ++ ++ + Angle PHI GLN 81 282.00 302.00 16 16.63 48.35 +++ *+++ +++++++++ Angle PHI LEU 82 271.00 301.00 12 9.13 37.89 +++ + *+ + ++ ++ + Angle PSI LEU 82 319.00 341.00 11 8.50 32.43 + * + + +++++ ++ Angle PHI GLU- 90 283.00 303.00 6 3.03 11.96 ++ + ++ * Angle PSI GLU- 90 311.00 331.00 14 8.32 19.86 ++ +++++++ + +++* Angle PSI GLU- 91 309.00 349.00 10 4.97 12.82 + + ++ + +++ +* Angle PHI GLU- 93 284.00 304.00 8 4.14 14.95 + + +++ + +* Angle PSI GLU- 93 312.00 332.00 14 16.31 33.23 ++++ +++*+ ++ +++ Angle PHI ARG+ 94 287.00 307.00 12 8.99 36.46 *++ + +++ ++ +++ Angle PSI ARG+ 94 309.00 333.00 10 5.99 15.05 + *+ ++ ++ + ++ Angle PHI ALA 95 276.00 304.00 11 5.78 14.15 + ++ *+ ++ +++ + 11 violated distance constraints. 58 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 3.27 +/- 0.50 A (2.63..4.41 A) Average heavy atom RMSD to mean : 3.85 +/- 0.53 A (3.14..5.16 A)