Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 197.62 12 157.6 2.47 161 89.1 0.77 32 512.4 46.11 2 203.73 14 158.0 2.73 138 79.8 0.75 32 443.5 40.36 3 205.14 9 162.0 2.80 142 83.5 0.78 35 575.7 62.06 4 206.00 11 158.3 2.81 172 96.7 0.93 32 482.8 50.05 5 209.94 11 157.2 2.91 154 84.7 0.91 30 634.2 49.93 6 212.35 15 154.2 2.64 152 86.4 0.91 34 610.2 43.35 7 213.29 14 165.8 2.51 158 94.2 0.93 32 476.1 37.07 8 217.27 9 160.5 2.52 183 99.8 1.03 30 524.0 40.08 9 217.30 17 161.5 2.05 156 87.2 0.87 29 566.9 42.60 10 218.04 14 164.9 2.14 174 101.5 0.96 31 431.1 29.18 11 221.11 9 157.6 3.02 158 85.7 0.90 30 656.1 94.04 12 223.20 17 160.8 2.77 175 95.7 0.87 32 531.6 44.89 13 225.56 16 164.2 2.68 167 96.0 0.72 33 557.2 42.16 14 226.74 11 166.8 3.04 160 89.7 0.78 30 682.6 53.19 15 226.80 21 166.9 2.55 163 93.6 1.09 29 427.3 57.73 16 226.81 20 171.6 2.43 165 87.7 0.86 27 507.3 36.54 17 227.21 15 174.7 2.81 158 91.9 0.89 30 477.2 42.64 18 228.37 17 161.3 2.32 164 94.9 0.97 32 525.3 51.02 19 228.65 11 159.3 2.27 209 113.6 1.06 30 543.4 51.02 20 228.77 14 169.4 2.58 188 99.3 0.85 29 522.8 37.87 Ave 218.19 14 162.6 2.60 165 92.6 0.89 31 534.4 47.59 +/- 9.47 3 5.2 0.27 16 7.5 0.10 2 69.7 13.07 Min 197.62 9 154.2 2.05 138 79.8 0.72 27 427.3 29.18 Max 228.77 21 174.7 3.04 209 113.6 1.09 35 682.6 94.04 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 ASN 38 - HB3 SER 100 3.22 8 1.27 2.24 + + + + *++ + # peak 337 # SUP 1.11 HN ASN 38 - HB3 SER 72 # SUP 0.16 HN ASN 38 - HA PRO 118 # SUP 0.18 HN ASN 38 - HA PHE 41 # SUP 0.15 HN ASN 38 - HA SER 83 # SUP 0.11 HN ASN 38 - HA SER 72 # SUP 0.16 HN ASN 38 - HA ARG+ 71 # SUP 0.02 HN ASN 38 - HA THR 122 # SUP 0.02 Upper HN PHE 41 - HG3 PRO 46 3.97 7 1.15 2.64 + * ++++ + # peak 934 # SUP 1.67 HN PHE 41 - HG3 ARG+ 78 # SUP 2.31 HN PHE 41 - HB2 GLU- 119 # SUP 0.36 HN PHE 41 - HB3 GLU- 119 # SUP 0.50 HN PHE 41 - HG3 PRO 43 # SUP 0.41 HN PHE 41 - HB3 PRO 43 # SUP 0.20 HN PHE 41 - HB3 GLU- 90 # SUP 0.08 Upper HA PHE 70 - QE PHE 70 3.29 17 1.66 1.82 ++++ +++++ ++++++ *+ # peak 1512 # SUP 4.68 Upper HA PHE 70 - HZ PHE 70 4.72 20 1.70 1.89 ++++++++++++*+++++++ # peak 1516 # SUP 3.32 Upper HB2 TYR 59 - HB2 PHE 60 2.93 6 0.81 1.67 + +*+ ++ # peak 1772 # SUP 5.37 HB2 CYS 53 - HB2 TYR 59 # SUP 1.67 HD2 ARG+ 58 - HB2 TYR 59 # SUP 3.82 HB2 TYR 59 - HB3 ASP- 62 # SUP 1.00 Upper HB THR 64 - HN PHE 70 3.50 10 1.50 1.69 + *+ + +++ + ++ # peak 2036 # SUP 2.51 HB THR 64 - HN GLN 81 # SUP 0.86 HB THR 68 - HN PHE 70 # SUP 1.76 HB THR 68 - HN GLN 81 # SUP 0.57 HN GLY 49 - HB THR 64 # SUP 0.63 HN GLY 49 - HB THR 68 # SUP 1.58 Upper HA ASP- 62 - HE1 HIS 75 4.10 8 1.39 2.14 ++ + ++ *+ + # peak 50 # SUP 1.22 HA HIS 75 - HE1 HIS 75 # SUP 1.32 HA1 GLY 47 - HE1 HIS 75 # SUP 0.44 Upper HA LYS+ 67 - QE PHE 70 2.63 6 0.96 2.77 ++ + *+ + # peak 170 # SUP 5.19 HB3 SER 63 - QE PHE 70 # SUP 1.26 HD2 PRO 46 - QE PHE 70 # SUP 0.71 Upper HA PHE 70 - HZ PHE 70 4.11 6 0.78 1.94 ++ + *+ + # peak 178 # SUP 3.32 HA LYS+ 67 - HZ PHE 70 # SUP 4.58 HA THR 68 - HZ PHE 70 # SUP 2.56 HB3 SER 63 - HZ PHE 70 # SUP 1.01 HD2 PRO 46 - HZ PHE 70 # SUP 0.99 Upper HN ALA 55 - HB3 LEU 66 2.38 10 1.41 2.08 ++ + * + +++++ # peak 793 # SUP 4.46 HB3 LEU 66 - HN ARG+ 106 # SUP 0.35 HB3 LEU 66 - HE1 HIS 75 # SUP 0.59 HB3 LEU 66 - HN GLU- 112 # SUP 0.19 HB3 LEU 66 - HG3 ARG+ 106 # SUP 2.33 HG3 ARG+ 71 - HG3 ARG+ 106 # SUP 0.45 Upper QE PHE 60 - HN ARG+ 71 3.10 13 1.78 3.04 ++ +++ +++ * ++++ # peak 471 # SUP 0.86 QE PHE 60 - HN LEU 66 # SUP 3.11 HA LEU 50 - HN ALA 57 # SUP 2.68 HN ALA 57 - HA GLN 81 # SUP 2.86 HN ALA 57 - HA GLU- 93 # SUP 0.72 HA2 GLY 47 - HN ALA 57 # SUP 1.45 Upper HB2 PHE 60 - QE PHE 70 2.65 7 1.42 2.81 * + + ++ + + # peak 513 # SUP 2.57 HB3 PHE 60 - QE PHE 70 # SUP 0.78 HB2 LEU 82 - HA ARG+ 106 # SUP 0.60 HB2 LEU 82 - HA ALA 96 # SUP 0.71 Upper HN LEU 66 - QE PHE 70 2.75 9 1.26 2.21 *+ + + + ++++ # peak 288 # SUP 4.44 HB3 LEU 82 - HA ARG+ 106 # SUP 1.83 HD3 LYS+ 73 - HA ARG+ 106 # SUP 0.57 Angle PHI PHE 41 238.00 286.00 15 12.19 32.56 +++ +++*+++ + +++ + Angle PSI PHE 41 114.00 136.00 19 18.43 26.20 +*++++++++ +++++++++ Angle PHI ASP- 42 231.00 279.00 8 7.93 25.20 + + * ++ + ++ Angle PSI ASP- 42 118.00 152.00 20 28.00 45.71 +++++++++++++++++*++ Angle PSI PRO 46 122.00 150.00 11 8.06 27.47 + +* ++ ++ + +++ Angle PHI HIS 51 235.00 277.00 12 9.80 31.77 + + + +++ ++++ *+ Angle PHI ARG+ 52 206.00 254.00 9 6.45 23.70 + + + ++ + +* + Angle PSI ARG+ 52 129.00 163.00 8 8.87 53.19 + ++ * ++++ Angle PHI CYS 53 265.00 307.00 12 13.82 37.49 + + ++*++ ++ +++ Angle PSI CYS 53 118.00 150.00 13 13.02 94.04 + +++ +++ * ++ + + + Angle PHI LEU 54 289.00 309.00 10 7.12 30.57 + +++ +* + + ++ Angle PHI ALA 55 283.00 303.00 9 6.22 25.92 ++++ * + + ++ Angle PHI ARG+ 58 210.00 254.00 13 10.33 26.97 + ++*+ ++ +++ ++ + Angle PSI ARG+ 58 142.00 170.00 17 28.87 53.87 +++++ ++++* +++++++ Angle PHI TYR 59 206.00 254.00 7 16.22 62.06 +* + +++ + Angle PHI PHE 60 220.00 256.00 10 12.49 50.05 *+ + +++ ++ + + Angle PSI PHE 60 142.00 176.00 12 10.03 37.07 ++++ +*+ ++ ++ + Angle PHI THR 64 280.00 300.00 15 13.62 49.93 ++++*+ + ++++ ++++ Angle PSI THR 64 309.00 329.00 7 4.26 13.17 ++ ++ +* + Angle PHI ASN 65 287.00 307.00 10 7.30 19.53 + ++ + + ++ + +* Angle PSI ASN 65 309.00 335.00 10 6.65 28.08 + + ++*+ ++ + + Angle PHI LEU 66 285.00 305.00 16 11.77 22.37 ++ *++++++ + ++++++ Angle PSI LEU 66 307.00 327.00 13 12.72 30.49 +++ +++++++++ * Angle PHI LYS+ 67 285.00 305.00 14 7.86 18.22 +++ +++ ++*+ ++ + + Angle PHI THR 68 284.00 304.00 8 6.81 30.26 ++ ++ *++ + Angle PSI THR 68 309.00 329.00 6 3.45 8.10 + + + + + * Angle PHI HIS 69 285.00 305.00 10 7.20 21.59 ++* + + +++ + + Angle PSI HIS 69 311.00 331.00 9 5.79 20.06 + * +++++ + + Angle PHI PHE 70 266.00 302.00 11 9.40 32.04 *++ ++ ++++ + + Angle PSI PHE 70 329.00 5.00 11 7.27 23.88 ++ ++ * +++ + ++ Angle PHI LYS+ 73 291.00 311.00 16 13.02 37.87 ++ +++++ + +++++++* Angle PSI LYS+ 73 314.00 334.00 9 8.49 44.89 + + ++ + * +++ Angle PHI ASP- 74 285.00 305.00 18 12.77 25.63 ++++++++ +++ ++++++* Angle PSI ASP- 74 308.00 328.00 7 4.54 14.65 * + + + ++ + Angle PHI HIS 75 286.00 306.00 17 14.82 34.06 ++++ +++++++++ *+++ Angle PSI HIS 75 304.00 324.00 12 10.60 37.25 + ++ * ++ +++++ + Angle PHI LYS+ 76 285.00 305.00 9 5.38 19.91 ++ + + ++ *+ + Angle PSI LYS+ 76 310.00 330.00 14 11.03 38.98 + ++++++ +*++ +++ Angle PHI LYS+ 77 285.00 305.00 15 9.44 24.03 +++++ ++++ *++++ + Angle PSI LYS+ 77 308.00 328.00 10 5.81 20.56 +*+ + ++ ++++ Angle PHI ARG+ 78 287.00 307.00 13 11.33 40.06 + ++++ + ++*+++ + Angle PSI ARG+ 78 312.00 332.00 8 7.91 51.02 + + + + ++*+ Angle PHI LEU 79 285.00 305.00 8 4.72 22.50 ++ ++ ++ +* Angle PSI LEU 79 310.00 330.00 13 12.61 33.78 * +++++++ + +++ + Angle PHI LYS+ 80 286.00 306.00 13 9.31 26.64 +++++ ++ + +++ * + Angle PSI LYS+ 80 311.00 331.00 12 10.07 42.60 + + ++ *+ ++ ++++ Angle PHI GLN 81 282.00 302.00 9 7.75 42.34 +++ ++* + ++ Angle PSI GLN 81 312.00 338.00 11 11.75 51.57 +++++ ++++* + Angle PHI LEU 82 271.00 301.00 12 8.92 30.48 ++++ ++ + *+ +++ Angle PHI GLU- 90 283.00 303.00 8 5.59 17.13 + + + ++ + * + Angle PSI GLU- 90 311.00 331.00 8 4.63 13.24 ++ + +* + ++ 13 violated distance constraints. 51 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 3.65 +/- 0.88 A (2.48..5.36 A) Average heavy atom RMSD to mean : 4.23 +/- 0.92 A (3.11..6.05 A)