Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 65.28 30 73.0 1.44 56 41.4 0.51 34 493.4 29.20 2 69.75 38 74.7 1.31 53 44.2 0.66 41 550.2 34.05 3 72.50 35 75.9 1.98 66 49.9 0.61 45 536.7 31.36 4 73.14 31 71.9 1.65 51 45.0 0.67 42 548.0 27.40 5 73.99 36 75.9 1.47 59 50.9 0.63 37 512.4 31.03 6 76.63 43 82.3 1.67 58 47.5 0.58 38 533.2 26.76 7 77.25 30 69.3 2.33 74 51.1 0.84 36 549.5 40.94 8 77.59 41 80.7 1.39 61 49.1 0.52 44 633.1 38.98 9 77.68 38 73.2 1.93 69 53.5 0.56 36 519.2 34.53 10 79.75 44 78.6 1.87 68 52.4 0.69 37 548.7 26.71 11 80.57 36 75.0 1.47 93 57.3 0.70 37 499.1 51.58 12 81.80 32 75.5 1.79 68 53.4 0.80 36 542.1 32.21 13 83.15 42 79.9 2.11 76 54.9 0.68 33 463.9 31.46 14 83.28 42 80.8 1.62 67 50.6 0.65 39 510.5 47.99 15 83.44 38 78.9 1.62 72 52.7 0.68 38 593.8 42.75 16 83.55 39 71.7 1.75 79 58.4 0.67 33 532.2 51.03 17 84.37 42 80.5 1.84 67 51.9 0.59 40 555.7 33.64 18 84.40 41 79.2 1.66 85 57.6 0.63 45 599.1 26.82 19 84.75 47 83.6 1.76 54 45.0 0.62 44 664.6 33.54 20 85.44 38 75.1 1.65 69 50.5 0.87 40 643.2 40.16 Ave 78.92 38 76.8 1.72 67 50.9 0.66 39 551.4 35.61 +/- 5.51 5 3.8 0.24 11 4.5 0.09 4 50.5 7.68 Min 65.28 30 69.3 1.31 51 41.4 0.51 33 463.9 26.71 Max 85.44 47 83.6 2.33 93 58.4 0.87 45 664.6 51.58 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 GLN 16 - QB ALA 33 4.21 13 0.74 1.47 ++ +++ + * + +++++ # peak 572 # SUP 1.39 HG13 ILE 19 - QB ALA 33 # SUP 0.26 Upper HD3 LYS+ 20 - HA ILE 29 3.98 8 0.57 1.60 + + + + ++ *+ # peak 574 # SUP 0.46 HA ILE 29 - HD3 LYS+ 113 # SUP 0.02 Upper HB3 ASP- 28 - QG2 ILE 29 4.05 6 0.49 1.00 + + +* ++ # peak 865 # SUP 4.17 QG2 ILE 29 - HB3 LYS+ 113 # SUP 1.13 QG2 ILE 29 - HB3 GLU- 50 # SUP 0.02 QG2 ILE 29 - HG3 GLU- 50 # SUP 0.48 Upper HB2 LEU 17 - QG2 ILE 29 4.03 7 0.58 1.47 ++* + + + + # peak 905 # SUP 0.66 HB3 LEU 23 - QG2 ILE 29 # SUP 0.87 QG2 ILE 29 - HB3 LYS+ 113 # SUP 1.13 Upper HA1 GLY 58 - HB2 PRO 59 4.15 19 0.80 1.03 ++++++++++ +++++*+++ # peak 1469 # SUP 1.63 HA1 GLY 58 - HB3 LYS+ 60 # SUP 1.04 Upper HB ILE 19 - HB THR 39 4.46 7 0.46 1.42 ++ ++ + + * # peak 1522 # SUP 1.51 Upper HD3 LYS+ 113 - HB3 ASP- 115 3.51 8 0.45 1.14 + * + + + + + + # peak 1698 # SUP 0.68 HG3 LYS+ 113 - HB3 ASP- 115 # SUP 0.23 Upper HE3 LYS+ 20 - QG2 THR 96 4.17 6 0.43 0.85 + +* ++ + # peak 1708 # SUP 0.93 HE3 LYS+ 20 - QG2 ILE 101 # SUP 0.02 Upper HB3 GLU- 18 - QE PHE 34 4.22 6 0.39 0.99 + *+ + + + # peak 2120 # SUP 3.27 HB3 GLU- 18 - QD PHE 34 # SUP 1.96 HB3 GLU- 18 - HZ PHE 34 # SUP 1.45 Upper HB3 GLN 16 - HB2 LEU 17 2.97 7 0.46 0.99 + ++ + + * + # peak 2146 # SUP 2.63 Upper HN SER 69 - HB3 GLU- 75 3.97 15 0.80 1.67 +++ +* ++++++++ + + # peak 2154 # SUP 1.15 HB VAL 47 - HN VAL 62 # SUP 0.24 Upper HB THR 38 - QG2 VAL 40 4.09 7 0.40 1.13 ++* ++++ # peak 2479 # SUP 2.43 HB THR 38 - HG3 LYS+ 117 # SUP 0.55 Upper HG LEU 17 - QG2 ILE 29 3.28 14 0.87 1.84 +++ + +++ + ++ *+++ # peak 2630 # SUP 0.64 HG LEU 17 - QG2 VAL 99 # SUP 0.57 Upper QD1 LEU 67 - HB ILE 68 3.60 7 0.36 0.77 + *++ +++ # peak 2675 # SUP 4.57 QD1 LEU 67 - HB VAL 122 # SUP 0.95 Upper HA1 GLY 30 - HG3 PRO 31 3.85 6 0.68 1.42 + + ++ * + # peak 2696 # SUP 4.74 Upper HA1 GLY 30 - HG2 PRO 31 3.71 11 0.68 1.08 ++ + +++*+ ++ + # peak 2697 # SUP 5.91 Upper QD2 LEU 17 - HB3 PHE 34 4.78 8 0.48 1.31 + + + +*++ + # peak 3422 # SUP 0.90 QD2 LEU 17 - HD3 ARG+ 84 # SUP 0.95 QD2 LEU 17 - HB3 HIS+ 98 # SUP 0.13 Upper QD2 LEU 17 - HB THR 95 4.80 12 0.69 1.44 +++ ++ ++* + +++ # peak 3423 # SUP 0.73 QD2 LEU 17 - HA1 GLY 92 # SUP 0.02 QD2 LEU 17 - HA THR 38 # SUP 0.02 Upper QD2 LEU 17 - HA VAL 94 4.49 8 0.52 1.44 + + ++ + + + * # peak 3424 # SUP 1.26 QD2 LEU 17 - HA ILE 29 # SUP 0.49 QD2 LEU 17 - HA CYS 121 # SUP 0.33 QD2 LEU 17 - HA ARG+ 84 # SUP 0.51 QD2 LEU 17 - HA ALA 93 # SUP 0.14 Upper HB3 LYS+ 20 - HA MET 97 4.72 18 1.02 1.87 ++ +++ ++*++++++++++ # peak 3635 # SUP 1.05 HB3 LYS+ 20 - HA HIS+ 98 # SUP 1.43 Upper HG2 GLU- 18 - HA LYS+ 32 5.50 9 0.57 1.55 ++ + + + +* ++ # peak 3653 # SUP 1.33 Upper HB3 LYS+ 20 - HD3 PRO 31 4.45 14 0.91 1.57 ++ *++++ + +++ +++ # peak 3768 # SUP 2.02 Upper HA GLU- 18 - QG2 THR 96 3.77 13 0.76 2.11 +++ + ++ ++*+++ + # peak 3824 # SUP 1.55 Upper HB2 PHE 34 - QD1 LEU 43 5.25 7 0.49 1.28 ++ + ++ + * # peak 3831 # SUP 1.50 HE2 LYS+ 20 - QD1 LEU 43 # SUP 1.33 QD1 LEU 43 - HA1 GLY 58 # SUP 0.02 QD1 LEU 43 - HG2 MET 118 # SUP 0.02 Upper HA LEU 74 - QE TYR 83 4.75 9 0.49 1.39 * ++++++ + + # peak 546 # SUP 1.58 Upper HA SER 69 - HN LEU 74 4.90 9 0.48 1.28 + + ++++ *+ + # peak 37 # SUP 2.52 Upper HN MET 97 - HA HIS+ 98 4.15 19 0.95 1.54 ++++ ++++++++++*++++ # peak 71 # SUP 1.58 Upper HN LYS+ 20 - HA THR 96 3.83 8 0.66 1.98 * + ++++ + + # peak 128 # SUP 1.88 HN LYS+ 20 - HB THR 39 # SUP 1.78 Upper HB THR 39 - HN THR 96 4.08 6 0.41 1.17 + + + * + + # peak 161 # SUP 1.06 HA ASN 15 - HN THR 96 # SUP 0.36 Upper HA LEU 17 - HN THR 96 4.34 14 0.73 2.33 +++++*++ + + ++++ # peak 210 # SUP 2.77 Upper HG2 GLU- 18 - HN THR 96 4.42 9 0.53 1.07 + ++ *+ ++ + + # peak 211 # SUP 4.79 HB3 GLN 16 - HN THR 96 # SUP 1.49 Upper HB3 LEU 17 - HN THR 96 4.33 6 0.29 0.81 + + + * + + # peak 212 # SUP 3.89 HB3 LYS+ 20 - HN THR 96 # SUP 3.94 QG2 THR 46 - HN THR 96 # SUP 0.79 Upper HN LEU 67 - HB2 LEU 74 4.48 7 0.49 1.76 + + + ++*+ # peak 275 # SUP 0.49 Upper HN LYS+ 78 - HB THR 79 3.99 20 1.05 1.62 +++++++++++++*++++++ # peak 300 # SUP 2.67 Upper HN LYS+ 78 - HG3 LYS+ 78 4.28 7 0.40 0.74 + ++ + * + + # peak 301 # SUP 3.61 Upper HB3 GLU- 18 - HN VAL 94 3.84 8 0.46 1.06 + ++ * + ++ + # peak 510 # SUP 3.35 HN VAL 94 - HB3 LYS+ 113 # SUP 0.62 Upper HN LYS+ 32 - HA ALA 33 3.89 19 0.82 1.20 +++++++++++*++++ +++ # peak 526 # SUP 1.53 Upper HG3 LYS+ 78 - HN LYS+ 81 3.59 11 0.69 1.10 *++ + + ++ ++++ # peak 718 # SUP 2.79 Upper QG2 ILE 48 - HN VAL 65 3.82 8 0.57 1.39 ++ +*+++ + # peak 742 # SUP 0.75 HN VAL 65 - HG LEU 74 # SUP 0.36 Upper HN GLY 30 - HN LYS+ 32 5.49 13 0.62 1.36 ++ + + ++ *+++ +++ # peak 919 # SUP 1.89 Upper HN LYS+ 60 - HN THR 61 3.65 6 0.36 0.88 + * + ++ + # peak 1036 # SUP 4.04 Upper HN VAL 99 - HG12 ILE 100 5.50 6 0.52 0.91 + + * + ++ # peak 1192 # SUP 3.61 Upper HA GLN 16 - HN THR 96 5.50 10 0.89 1.94 ++ + + ++*+ + + # peak 1211 # SUP 1.70 HA THR 39 - HN THR 96 # SUP 1.09 Angle PSI LEU 17 116.00 146.00 7 3.73 13.37 + * ++ ++ + Angle PHI ILE 19 239.00 273.00 9 9.15 25.99 *+ ++++ + + + Angle PSI ILE 19 124.00 144.00 15 18.92 51.58 + ++ + ++*+++++++ + Angle PSI LYS+ 20 128.00 162.00 10 6.00 20.81 ++ ++++ + * ++ Angle PSI PHE 21 106.00 132.00 8 4.88 17.78 + + ++++ +* Angle PHI ARG+ 22 225.00 267.00 11 6.13 18.44 + + + ++ ++*+++ Angle PSI ASP- 28 127.00 157.00 17 10.92 22.71 + ++++++*+++ ++ ++++ Angle PHI ILE 29 214.00 268.00 15 7.83 13.66 ++ ++++++ +* ++ +++ Angle PSI ILE 29 109.00 149.00 11 7.79 27.95 + ++ ++ +* + +++ Angle PSI PRO 31 128.00 150.00 16 14.94 34.05 +* +++++++ ++ + ++++ Angle PSI LYS+ 32 137.00 157.00 10 8.55 39.57 + + * + ++++ ++ Angle PHI ALA 33 246.00 278.00 13 11.33 25.04 ++++ + *++ + + ++ + Angle PHI PHE 34 222.00 260.00 8 4.11 19.04 ++ + +*++ + Angle PSI PHE 34 116.00 164.00 6 2.83 13.20 + + ++ *+ Angle PHI THR 38 261.00 293.00 7 3.01 8.03 +++++ + * Angle PSI THR 38 113.00 153.00 9 4.93 27.61 ++++ ++ + +* Angle PHI VAL 40 282.00 302.00 9 10.89 33.64 ++ ++ + + *++ Angle PSI VAL 40 319.00 339.00 8 5.19 23.98 + + * + + + + + Angle PHI SER 41 281.00 301.00 9 6.01 16.48 + ++++ * + + + Angle PHI ALA 42 282.00 302.00 11 6.34 16.00 +++ ++++ + + + * Angle PSI LEU 43 314.00 338.00 8 5.44 24.10 + + + +++* + Angle PHI LYS+ 44 263.00 301.00 14 7.63 16.38 ++ ++ ++ +++* ++++ Angle PHI GLU- 45 283.00 303.00 10 6.67 22.73 + + *+ + +++ ++ Angle PHI VAL 47 286.00 306.00 15 8.52 18.19 ++++ ++++++ + ++ +* Angle PSI ILE 48 308.00 328.00 10 6.05 20.30 +++ + + ++++ * Angle PHI TRP 51 251.00 281.00 8 4.86 19.71 * + + ++ ++ + Angle PSI TRP 51 110.00 138.00 7 4.32 15.81 + + + * + + + Angle PHI ARG+ 53 285.00 305.00 10 5.83 14.42 +++ +++ * +++ Angle PHI GLU- 54 256.00 286.00 11 5.40 16.80 ++ + ++* + ++ ++ Angle PHI THR 61 232.00 276.00 11 4.92 13.78 + ++++++ ++ * + Angle PHI VAL 62 289.00 309.00 8 5.39 16.76 + ++ *+ + + + Angle PSI VAL 65 92.00 130.00 8 5.01 16.48 *+ + ++ + + + Angle PHI LYS+ 66 235.00 281.00 6 3.71 12.10 *+ + + + + Angle PSI LYS+ 66 118.00 152.00 8 4.56 17.01 + + ++ + *++ Angle PHI LEU 67 223.00 259.00 10 6.43 17.96 +++++ + +* + + Angle PSI LEU 67 135.00 155.00 14 8.98 25.62 + +++ +++++++++* Angle PHI ILE 68 227.00 253.00 9 5.92 21.41 +++ + ++ ++ * Angle PSI SER 69 110.00 134.00 13 7.19 21.03 +++ + + ++ + +++*+ Angle PSI LYS+ 72 116.00 150.00 11 7.44 27.92 + + + + +*+++++ Angle PHI VAL 73 244.00 278.00 7 4.82 27.40 * +++ ++ + Angle PHI THR 79 222.00 272.00 13 10.48 22.62 +++ +*+ +++ +++ + Angle PSI THR 79 148.00 174.00 13 7.69 21.22 + ++++ +*+ + ++++ Angle PHI VAL 80 284.00 304.00 16 7.58 15.78 ++++++ +*+++++ + ++ Angle PSI VAL 80 313.00 333.00 18 7.55 11.90 +++++++ + +++++++*++ Angle PHI VAL 94 245.00 279.00 9 6.08 24.95 +++ +*+ + + + Angle PSI VAL 94 119.00 147.00 14 10.10 26.76 ++ ++* + + + ++++++ Angle PHI THR 95 219.00 273.00 12 9.17 24.31 ++ ++ ++ + + +* + + Angle PSI THR 95 113.00 139.00 8 5.40 17.22 ++ + + *+++ Angle PHI THR 96 246.00 294.00 17 18.92 40.94 ++++++*++ ++++++++ Angle PSI THR 96 116.00 146.00 11 7.89 23.53 + ++ +++++* ++ Angle PHI MET 97 248.00 292.00 14 10.12 29.88 ++ +++++ ++ ++ + +* Angle PSI MET 97 120.00 166.00 8 5.26 22.42 + + + ++++ * Angle PHI HIS+ 98 248.00 288.00 13 12.05 34.53 +++ + +* ++++++ + Angle PSI HIS+ 98 121.00 149.00 8 5.33 16.11 *+ + + + + ++ Angle PSI VAL 99 121.00 143.00 12 10.56 29.32 + + +++ ++ +*+++ Angle PHI ILE 100 227.00 273.00 14 8.77 20.28 +++ + + ++++ +*+++ Angle PSI ILE 100 113.00 143.00 16 11.67 20.05 ++++++ + *+++++ +++ Angle PHI ILE 101 252.00 274.00 13 6.40 14.15 ++++++ + *++ + ++ 43 violated distance constraints. 58 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 5.31 +/- 1.13 A (3.81..8.82 A) Average heavy atom RMSD to mean : 5.77 +/- 1.15 A (4.27..9.33 A)