Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 45.26 26 48.3 1.30 30 26.9 0.51 23 317.3 36.37 2 46.83 29 54.2 1.20 28 26.8 0.59 18 279.9 30.55 3 47.26 30 51.2 1.34 35 26.2 0.53 24 303.0 32.36 4 47.53 26 50.6 1.63 35 28.2 0.59 19 235.4 29.10 5 47.78 28 50.5 1.36 32 27.9 0.62 18 253.9 23.09 6 51.19 29 51.1 1.72 51 34.1 0.60 22 278.7 20.73 7 52.14 27 50.9 1.97 38 29.0 0.63 27 363.3 22.29 8 52.44 32 53.7 1.63 36 28.8 0.59 27 340.2 33.11 9 52.58 36 53.3 1.72 40 30.0 0.56 16 234.1 22.16 10 52.83 29 49.0 1.70 48 31.1 0.73 21 283.6 24.28 11 53.09 35 53.9 1.29 55 34.6 0.67 21 231.0 21.85 12 53.26 31 53.1 1.46 49 32.7 0.65 23 331.3 24.86 13 53.76 26 49.2 1.42 49 32.9 0.64 21 362.3 29.32 14 53.97 29 50.7 1.36 42 31.4 0.56 25 343.3 29.92 15 54.38 31 53.4 1.41 50 30.6 0.57 18 296.1 35.33 16 54.99 31 56.1 1.46 54 36.7 0.66 18 303.0 23.21 17 55.25 29 55.2 2.01 46 33.0 0.53 20 268.2 33.01 18 55.45 30 53.4 1.26 53 34.9 0.73 26 352.1 34.04 19 56.22 27 54.3 1.58 48 33.4 0.51 25 332.6 33.00 20 57.80 28 52.9 1.79 67 39.6 0.67 18 275.9 35.32 Ave 52.20 29 52.2 1.53 44 31.4 0.61 22 299.3 28.69 +/- 3.40 3 2.1 0.23 10 3.5 0.06 3 41.6 5.20 Min 45.26 26 48.3 1.20 28 26.2 0.51 16 231.0 20.73 Max 57.80 36 56.1 2.01 67 39.6 0.73 27 363.3 36.37 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.60 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HB2 ARG+ 52 - HN ALA 55 4.33 16 0.85 1.49 + ++ +*+++++++++++ # peak 24 # SUP 2.13 HN ALA 55 - HG2 LYS+ 67 # SUP 1.27 HN ALA 55 - HB3 LEU 79 # SUP 0.21 Upper HN PHE 60 - HN ASN 65 5.40 8 0.45 0.88 ++ * + + + + + # peak 324 # SUP 2.89 Upper HN PHE 60 - HB ILE 61 4.44 15 0.81 1.19 ++ +++ ++*+++ ++ ++ # peak 325 # SUP 5.65 HG3 PRO 46 - HN PHE 60 # SUP 0.75 Upper HG3 ARG+ 71 - HN LYS+ 73 4.60 15 0.74 1.46 +++ +++++*++ +++ + # peak 407 # SUP 1.60 HN LYS+ 73 - HB3 LYS+ 77 # SUP 0.30 Upper HN HIS 75 - HG2 LYS+ 77 4.99 6 0.42 1.63 ++ * + + + # peak 530 # SUP 2.24 HG3 LYS+ 67 - HN HIS 75 # SUP 0.75 HN HIS 75 - HG2 ARG+ 78 # SUP 0.89 HN HIS 75 - HB2 LEU 79 # SUP 0.45 Upper HG3 ARG+ 78 - HN LYS+ 80 3.96 16 0.78 1.36 ++++* ++ ++++++++ + # peak 551 # SUP 3.11 HN LYS+ 80 - HB3 GLU- 90 # SUP 0.81 Upper HG2 LYS+ 77 - HN LEU 79 3.78 16 0.85 1.48 +++++ *++++++++ ++ # peak 578 # SUP 2.51 Upper HN GLY 47 - HA1 GLY 49 5.29 16 0.85 1.42 ++ ++++++ +*++ ++++ # peak 707 # SUP 1.91 Upper HN ARG+ 52 - HA TYR 59 4.78 9 0.61 2.01 ++ + + + +*++ # peak 746 # SUP 1.18 HN ARG+ 52 - HA PHE 60 # SUP 0.81 Upper HN TYR 59 - HB2 PHE 60 4.84 11 0.63 1.35 + ++* ++ + + + ++ # peak 821 # SUP 7.25 Upper HA TYR 59 - HN ASP- 62 5.13 10 0.55 0.96 *++ ++ ++ + + + # peak 887 # SUP 2.92 Upper HN HIS 69 - HZ PHE 70 5.00 6 0.53 1.05 + + + * ++ # peak 1234 # SUP 4.45 Upper HA GLU- 40 - HG3 ARG+ 78 3.20 10 0.56 1.03 *+ + + + + + ++ + # peak 277 # SUP 4.19 Upper QD2 LEU 54 - HB3 LEU 66 3.41 7 0.41 0.91 +* +++++ # peak 523 # SUP 5.70 Upper HB3 SER 72 - HB3 LYS+ 73 3.09 15 0.73 1.09 ++ + ++++++*+ +++ + # peak 638 # SUP 2.40 HA SER 72 - HB3 LYS+ 73 # SUP 3.29 HB3 SER 72 - HB3 LYS+ 76 # SUP 1.26 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.74 Upper HG LEU 54 - HB3 LEU 66 3.25 7 0.32 0.97 + + *+ + + + # peak 1110 # SUP 5.70 Upper HB2 ARG+ 52 - HB2 LEU 79 3.16 16 0.86 1.34 + +++ ++++++++ *+++ # peak 1201 # SUP 1.72 HB2 ARG+ 52 - QB ALA 55 # SUP 3.78 HB2 ARG+ 52 - HG2 ARG+ 78 # SUP 1.89 Upper HA LEU 54 - HB3 LEU 66 3.21 8 0.45 1.26 +++ ++ * + + # peak 1349 # SUP 5.70 Upper HA LEU 79 - HA LYS+ 80 3.66 20 0.94 1.04 +++++++++++++++*++++ # peak 1405 # SUP 5.16 HA LEU 79 - HA GLN 81 # SUP 2.09 HA LEU 54 - HA LEU 79 # SUP 0.53 Upper HA PHE 70 - QE PHE 70 3.51 20 1.20 1.40 ++++++++++++++++++*+ # peak 1512 # SUP 5.82 Upper HA GLU- 40 - HD3 ARG+ 78 3.96 8 0.41 1.28 + +++ +++ * # peak 1540 # SUP 1.65 Upper HA PHE 60 - HB ILE 61 4.73 9 0.53 0.91 + +++ + +*++ # peak 1577 # SUP 4.24 HA TYR 59 - HB ILE 61 # SUP 2.55 Upper HN GLU- 40 - HB2 PHE 41 4.40 13 0.66 1.12 + +++ ++ + +*++++ # peak 1618 # SUP 1.64 HN GLU- 40 - HB3 PHE 41 # SUP 2.19 Upper QB ALA 55 - HB3 LEU 66 4.38 12 0.74 1.36 + + +*++ + +++++ # peak 1721 # SUP 3.76 HB3 LEU 66 - HG2 ARG+ 78 # SUP 0.02 Upper HB3 LYS+ 77 - HG2 ARG+ 78 4.22 18 0.97 1.72 +++++*++++++++ ++ ++ # peak 1731 # SUP 3.29 HB3 LEU 66 - HG2 ARG+ 78 # SUP 0.02 HB3 LYS+ 76 - HG2 ARG+ 78 # SUP 0.55 Upper HD2 ARG+ 58 - HB2 TYR 59 3.13 7 0.43 1.15 + ++ + + +* # peak 1772 # SUP 5.64 HB2 CYS 53 - HB2 TYR 59 # SUP 2.41 HB2 TYR 59 - HB2 PHE 60 # SUP 5.30 Upper HD2 ARG+ 58 - HB3 TYR 59 3.31 16 0.79 1.23 + ++ +*++++++ ++++ + # peak 1773 # SUP 6.12 HB3 TYR 59 - HB2 PHE 60 # SUP 7.97 HB2 CYS 53 - HB3 TYR 59 # SUP 2.49 HB3 TYR 59 - HB3 ASP- 62 # SUP 0.63 Upper HN PHE 60 - HB3 ASN 65 3.80 9 0.68 1.27 ++++ + +* + + # peak 1787 # SUP 3.12 Upper QD TYR 59 - HG2 ARG+ 78 5.15 8 0.51 1.04 * + ++++ + + # peak 91 # SUP 2.23 QB ALA 55 - QD TYR 59 # SUP 1.25 QD TYR 59 - HB2 LEU 79 # SUP 0.47 Upper HB2 PHE 60 - QE PHE 70 4.41 14 0.80 1.58 ++ ++++++++ ++ + * # peak 171 # SUP 1.61 HB3 PHE 60 - QE PHE 70 # SUP 0.65 Angle PHI PHE 41 238.00 286.00 7 3.17 10.98 + + + +++* Angle PSI PHE 41 114.00 136.00 8 4.48 24.19 + + ++ * +++ Angle PSI PRO 46 122.00 150.00 8 4.34 18.49 +++ +++ * + Angle PSI HIS 51 112.00 150.00 9 6.62 22.29 ++*+ + + ++ + Angle PHI ARG+ 52 206.00 254.00 6 5.41 23.82 ++ ++* + Angle PSI ARG+ 52 129.00 163.00 11 7.36 21.85 ++++++ +* + + + Angle PHI CYS 53 265.00 307.00 9 5.61 18.15 ++ + +++ * + + Angle PSI CYS 53 118.00 150.00 6 4.25 20.90 ++ + + +* Angle PSI LEU 54 313.00 343.00 7 4.77 19.44 + + + ++ *+ Angle PHI ALA 55 283.00 303.00 12 7.18 25.04 *++++++ + + + ++ Angle PHI ARG+ 58 210.00 254.00 7 5.05 35.33 + ++ + * ++ Angle PSI ARG+ 58 142.00 170.00 16 18.89 36.37 *+++ +++++ +++++ + + Angle PHI TYR 59 206.00 254.00 6 6.36 28.66 ++ ++* + Angle PSI TYR 59 122.00 168.00 9 7.15 21.67 + ++ + * ++++ Angle PHI PHE 60 220.00 256.00 10 6.58 18.97 ++++ +* +++ + Angle PSI PHE 60 142.00 176.00 14 11.42 29.32 + + ++++ +++*+ ++ + Angle PHI THR 64 280.00 300.00 9 4.93 13.39 + + + + ++++* Angle PSI THR 64 309.00 329.00 16 12.80 35.32 ++++ ++ ++ +++++++ * Angle PSI ASN 65 309.00 335.00 11 5.39 13.74 +* ++++ +++ + + Angle PHI LEU 66 285.00 305.00 11 5.71 13.88 + ++ +*+ + + ++ + Angle PSI LEU 66 307.00 327.00 13 7.35 17.03 +++++ + + +*+++ + Angle PSI THR 68 309.00 329.00 10 5.20 12.82 *+++ ++ + +++ Angle PHI HIS 69 285.00 305.00 6 6.09 26.09 ++ ++ + * Angle PSI HIS 69 311.00 331.00 9 4.58 12.83 + *+ ++ + + + + Angle PSI PHE 70 329.00 5.00 9 4.89 10.32 + *+ +++ + ++ Angle PHI LYS+ 73 291.00 311.00 8 5.05 13.33 + + + ++ * + + Angle PHI HIS 75 286.00 306.00 12 7.01 24.28 ++ ++ * ++++ +++ Angle PSI HIS 75 304.00 324.00 15 9.26 29.92 + + +++++++++* + ++ Angle PSI LYS+ 76 310.00 330.00 20 16.99 33.01 ++++++++++++++++*+++ Angle PHI LYS+ 77 285.00 305.00 18 13.88 21.86 +++++ ++++++*+ +++++ Angle PSI LYS+ 77 308.00 328.00 10 5.44 16.15 + +++ + ++* + + Angle PHI ARG+ 78 287.00 307.00 7 4.79 13.81 + + * ++ + + Angle PSI ARG+ 78 312.00 332.00 8 3.66 7.87 +++ ++ + + * Angle PSI LEU 79 310.00 330.00 15 9.30 22.92 ++ ++ +++ +*+ ++++ + Angle PHI GLN 81 282.00 302.00 6 3.84 15.39 +++ ++ * 30 violated distance constraints. 35 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 2.33 +/- 1.14 A (1.60..4.97 A) Average heavy atom RMSD to mean : 3.01 +/- 1.08 A (2.28..5.54 A)