Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 25.67 60 23.0 1.45 20 21.4 0.69 35 422.5 26.60 2 25.83 56 22.2 1.08 19 22.6 0.44 30 449.4 24.41 3 27.21 55 22.0 1.36 25 23.1 0.45 28 441.5 26.36 4 31.72 66 25.3 1.26 24 26.6 0.39 34 514.1 36.72 5 32.09 52 22.8 1.22 18 21.2 0.55 26 495.8 46.48 6 32.09 66 23.4 0.99 20 22.5 0.45 32 563.0 34.67 7 32.23 59 21.6 1.79 21 24.5 0.40 28 521.9 31.03 8 34.08 76 26.8 1.22 33 29.2 0.67 38 527.2 34.61 9 34.58 79 27.8 1.34 24 25.7 0.33 34 548.6 45.95 10 34.60 66 24.5 1.13 23 25.9 0.45 30 521.9 49.15 11 34.98 59 26.0 1.32 27 24.6 0.54 23 464.2 42.43 12 35.08 76 30.6 1.16 22 24.1 0.45 29 473.0 44.08 13 35.16 53 23.3 1.47 20 22.3 0.48 33 532.4 41.80 14 36.46 65 27.1 1.37 28 27.1 0.42 35 555.0 30.59 15 36.86 62 26.2 1.14 27 24.2 0.60 32 521.0 43.85 16 37.71 67 28.4 1.68 22 24.1 0.43 26 483.7 41.86 17 38.05 54 24.2 1.64 14 19.3 0.29 30 565.0 46.70 18 38.38 59 26.4 1.37 31 25.5 0.41 33 536.5 29.06 19 38.64 76 27.8 1.58 24 26.4 0.53 35 588.4 47.38 20 39.37 63 26.7 1.43 33 29.2 0.51 24 458.9 43.72 Ave 34.04 63 25.3 1.35 24 24.5 0.47 31 509.2 38.37 +/- 3.97 8 2.4 0.21 5 2.5 0.10 4 44.9 7.84 Min 25.67 52 21.6 0.99 14 19.3 0.29 23 422.5 24.41 Max 39.37 79 30.6 1.79 33 29.2 0.69 38 588.4 49.15 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.10 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper QD1 LEU 74 - HA ASN 89 5.16 6 0.12 0.80 + * ++++ # peak 119 # SUP 0.75 Upper QG2 VAL 94 - HN THR 96 4.49 10 0.25 1.37 + + +++++ ++ * # peak 157 # SUP 2.68 Upper HE22 GLN 102 - QB ALA 103 4.01 6 0.12 0.61 + * + + ++ # peak 165 # SUP 1.18 Upper QD1 LEU 43 - QD1 LEU 67 4.23 7 0.08 0.27 + * ++ + + + # peak 260 # SUP 2.37 Upper HG3 PRO 86 - HB2 SER 88 4.73 6 0.12 0.49 + * + +++ # peak 390 # SUP 3.02 Upper HG3 PRO 86 - QG2 VAL 87 3.83 15 0.23 0.66 + +++ +++++ +++++* # peak 391 # SUP 4.49 Upper HA VAL 73 - HG LEU 74 4.28 15 0.46 1.22 +++ *+++ ++ ++++ ++ # peak 425 # SUP 3.65 Upper HA VAL 73 - HA VAL 94 3.92 18 0.61 1.28 +++++++++++++ ++ *++ # peak 526 # SUP 2.56 Upper HA ASN 89 - QB ALA 91 4.09 20 0.65 1.33 ++++++++++++*+++++++ # peak 679 # SUP 1.25 Upper HA ASN 89 - QB ALA 103 3.85 18 0.74 1.36 ++*+++ +++++++ +++++ # peak 719 # SUP 4.49 Upper HA SER 88 - HA ASN 89 5.00 7 0.09 0.35 +++ * + ++ # peak 756 # SUP 3.99 Upper HG LEU 74 - QG2 ILE 100 4.48 8 0.19 0.81 * + +++ + ++ # peak 786 # SUP 2.53 Upper HB3 LEU 74 - QG2 ILE 101 4.45 9 0.15 0.70 *+ + ++ ++ + + # peak 789 # SUP 1.92 Upper HB3 ASP- 28 - QG2 ILE 29 5.07 9 0.14 0.46 ++ ++ + *+ + + # peak 865 # SUP 3.39 Upper QD1 ILE 29 - HE3 TRP 51 5.33 6 0.08 0.52 + + + + *+ # peak 977 # SUP 1.42 Upper QD1 ILE 29 - HB ILE 48 5.12 7 0.09 0.36 + +* + ++ + # peak 995 # SUP 1.09 Upper HA GLU- 18 - HG LEU 74 4.72 10 0.21 0.94 ++ + + ++ ++ + * # peak 1096 # SUP 2.97 Upper HB2 PRO 59 - HA LYS+ 60 4.21 7 0.07 0.22 ++ + ++* + # peak 1101 # SUP 2.78 Upper HB3 LEU 74 - QD1 ILE 101 4.50 10 0.24 0.88 +++ + ++ + *+ + # peak 1273 # SUP 2.92 Upper HA ASN 89 - HD3 PRO 104 3.50 10 0.28 0.99 +* ++ ++++ ++ # peak 1325 # SUP 5.02 Upper HB3 LEU 67 - HB ILE 68 4.77 15 0.20 0.78 +++++++ +++ + ++ +* # peak 1365 # SUP 3.22 Upper HA1 GLY 26 - HA ILE 48 4.28 13 0.17 0.53 + *+++ + ++++ ++ + # peak 1389 # SUP 2.72 Upper HB2 LEU 17 - HB3 GLU- 18 4.12 11 0.17 0.67 ++ ++ +*++ +++ # peak 1396 # SUP 3.71 Upper HB ILE 19 - QE PHE 34 4.86 17 0.22 0.52 +++++++ ++++*+++ ++ # peak 1514 # SUP 1.94 Upper HB2 LEU 43 - HB ILE 68 4.79 11 0.11 0.30 +++ +++*+ ++ + # peak 1705 # SUP 2.00 Upper HB VAL 62 - HG3 GLU- 64 4.30 6 0.07 0.40 ++ + +* + # peak 1805 # SUP 1.35 Upper HG2 GLU- 18 - HA ASN 89 5.25 8 0.21 1.01 + + ++ + * ++ # peak 1818 # SUP 3.96 Upper HG3 GLU- 56 - HA1 GLY 58 4.04 9 0.13 0.51 + ++ *+ ++ ++ # peak 1820 # SUP 3.61 Upper HG LEU 74 - HG2 GLN 102 4.37 9 0.12 0.64 + ++*+ ++ ++ # peak 1933 # SUP 0.94 Upper QD1 ILE 101 - HG2 GLN 102 5.05 12 0.17 0.58 ++ *+++ + ++ +++ # peak 1936 # SUP 1.91 Upper HG2 PRO 112 - HB2 LYS+ 113 3.74 15 0.12 0.27 +++*+ ++++ ++ + +++ # peak 1949 # SUP 1.91 Upper HB VAL 87 - HB2 SER 88 4.78 13 0.23 0.57 ++++ ++++ +++*+ # peak 2031 # SUP 2.61 Upper HA ASN 89 - HB2 PRO 104 5.45 9 0.11 0.42 ++ + + +* ++ + # peak 2033 # SUP 5.02 Upper HA ASN 89 - HB3 PRO 104 4.08 18 0.68 1.45 *++++ +++++++++ ++++ # peak 2066 # SUP 5.02 Upper HN ASN 89 - HB3 GLN 102 4.75 7 0.13 0.55 ++ ++ + * + # peak 2173 # SUP 0.75 Upper HG3 GLU- 18 - HB3 GLN 102 3.00 9 0.22 0.90 + +* + ++++ + # peak 2212 # SUP 2.22 Upper HG2 GLU- 45 - HB2 GLU- 50 5.13 15 0.22 0.53 + +++ ++* ++++ +++ + # peak 2315 # SUP 1.38 Upper HG13 ILE 19 - HA ILE 68 5.50 6 0.11 0.43 ++ + * + + # peak 2485 # SUP 1.48 Upper HG LEU 74 - QD1 ILE 101 4.90 13 0.40 1.05 +*+ + ++ +++++ ++ # peak 2585 # SUP 3.92 Upper QD2 LEU 74 - HB3 GLU- 75 4.67 7 0.13 0.62 + + + +* ++ # peak 2674 # SUP 2.78 Upper QD1 LEU 17 - HA ASN 89 4.81 6 0.10 0.55 + + + + + * # peak 2717 # SUP 3.36 Upper QD2 LEU 23 - HN ILE 29 5.21 8 0.10 0.42 ++ +++ *++ # peak 2865 # SUP 1.12 Upper HB2 SER 85 - HA ASN 89 5.23 13 0.21 0.48 * +++++++ + ++ ++ # peak 2976 # SUP 1.91 Upper QG1 VAL 99 - QD1 ILE 101 4.24 8 0.17 0.79 ++ + + * + + + # peak 3024 # SUP 0.98 Upper QD1 LEU 23 - HE3 TRP 51 5.50 7 0.09 0.59 + * + + + + + # peak 3381 # SUP 1.84 Upper HB3 LEU 17 - QD2 LEU 90 3.84 7 0.11 0.83 +*+ + + + + # peak 3388 # SUP 0.99 Upper QD2 LEU 23 - HA1 GLY 58 5.50 7 0.09 0.44 ++ * + +++ # peak 3394 # SUP 0.75 Upper QD2 LEU 17 - HA ASN 89 5.50 7 0.10 0.55 +* + + + ++ # peak 3424 # SUP 3.70 Upper HG2 PRO 31 - HA ILE 68 5.50 10 0.14 0.47 + +* + ++ + ++ + # peak 3432 # SUP 0.75 Upper HG LEU 74 - HG12 ILE 100 4.81 11 0.16 0.57 ++ ++++*+ +++ # peak 3472 # SUP 3.23 Upper HG3 PRO 86 - HA ASN 89 3.65 19 0.52 1.14 +++++++++ ++++*+++++ # peak 3481 # SUP 4.18 Upper HB2 GLU- 18 - HA ASN 89 3.70 8 0.18 1.14 + ++ * +++ + # peak 3517 # SUP 4.21 Upper HA LYS+ 44 - HG3 GLU- 45 3.82 20 0.74 0.95 ++++++++++*+++++++++ # peak 3645 # SUP 3.51 Upper HA ASN 89 - HD2 PRO 104 2.55 10 0.14 0.54 +++++ ++*+ + # peak 3765 # SUP 5.02 Upper HB2 PHE 34 - QD1 LEU 43 5.50 9 0.10 0.40 + ++ +* + + ++ # peak 3831 # SUP 1.50 Upper HB3 LYS+ 72 - QG1 VAL 94 4.20 13 0.21 0.48 ++++ +* ++ ++ ++ + # peak 3848 # SUP 3.98 Upper HG LEU 74 - QG2 VAL 94 4.37 10 0.18 0.64 +*+++ +++ ++ # peak 3853 # SUP 2.83 Upper QD PHE 21 - HB ILE 29 4.64 6 0.08 0.31 + *++++ # peak 301 # SUP 5.69 Upper QE PHE 34 - QG2 THR 38 4.69 6 0.08 0.43 * +++ + + # peak 314 # SUP 1.48 Upper QD1 ILE 19 - QE PHE 34 4.65 7 0.09 0.73 + + + *++ + # peak 318 # SUP 1.83 Upper HB3 LYS+ 32 - HZ PHE 34 4.33 6 0.05 0.29 +*+ + + + # peak 332 # SUP 4.87 Upper QG2 VAL 47 - HE3 TRP 51 4.21 15 0.24 0.79 +++++++ ++++ *+++ # peak 380 # SUP 2.29 Upper HB2 LYS+ 78 - QE TYR 83 4.29 6 0.06 0.35 *++ + + + # peak 479 # SUP 1.39 Upper HD1 TRP 51 - HD2 PRO 52 4.91 7 0.08 0.33 +++ * + + + # peak 525 # SUP 3.01 Upper HZ2 TRP 51 - HB3 LYS+ 55 5.30 8 0.12 0.46 +++ ++* + + # peak 527 # SUP 1.99 Upper HA ILE 48 - HE3 TRP 51 4.89 8 0.14 0.56 + *++ + + + + # peak 531 # SUP 1.57 Upper QD2 LEU 74 - QD TYR 83 5.15 7 0.12 0.61 + + *++ ++ # peak 553 # SUP 2.00 Upper QD1 LEU 74 - QD TYR 83 5.05 8 0.18 0.92 + + + ++ + + * # peak 554 # SUP 2.00 Upper HA ASN 89 - HN GLN 102 4.20 20 1.01 1.79 ++++++*+++++++++++++ # peak 45 # SUP 3.24 Upper HB3 GLU- 75 - HN ILE 101 4.79 9 0.16 0.58 + + + +++ +*+ # peak 51 # SUP 2.30 Upper HG LEU 74 - HN ILE 101 5.28 7 0.08 0.29 ++ + + * + + # peak 54 # SUP 3.13 Upper HN MET 97 - HA HIS+ 98 4.78 15 0.44 1.11 ++++ ++++ + +++++ * # peak 71 # SUP 1.57 Upper HN TRP 51 - HD2 PRO 52 4.24 7 0.11 0.48 + +* ++ + + # peak 170 # SUP 3.07 Upper HN LEU 17 - HA ASN 89 4.44 18 0.54 1.17 + +++++++++*+++++++ # peak 207 # SUP 4.29 Upper HN GLU- 18 - HA ASN 89 4.26 20 0.77 1.28 ++++++++++++*+++++++ # peak 246 # SUP 4.62 Upper HA VAL 73 - HN ALA 93 4.55 14 0.26 1.34 +++ + +++++ +++*+ # peak 291 # SUP 2.33 Upper HN PHE 21 - HA2 GLY 30 4.64 9 0.13 0.42 ++ + * + ++++ # peak 312 # SUP 1.74 Upper HN PHE 21 - HN ILE 29 5.34 10 0.38 1.64 + + + + ++ *+++ # peak 314 # SUP 2.51 Upper HN LYS+ 72 - HN THR 95 4.96 16 0.36 0.78 +++++++++++*+ +++ # peak 447 # SUP 2.00 Upper QB ALA 91 - HN VAL 94 4.73 9 0.22 1.01 ++ ++ + + + +* # peak 506 # SUP 0.75 Upper HA VAL 73 - HN VAL 94 3.67 6 0.27 1.23 ++ * ++ + # peak 507 # SUP 5.88 Upper HB VAL 73 - HN VAL 94 4.43 8 0.22 1.43 + ++ ++ + +* # peak 510 # SUP 2.61 Upper HN LYS+ 81 - HG3 ARG+ 84 4.94 10 0.09 0.35 ++ +++ ++ ++ * # peak 707 # SUP 1.50 Upper HN GLU- 45 - QG2 VAL 62 4.67 7 0.07 0.33 + + * + + ++ # peak 750 # SUP 1.39 Upper HG LEU 43 - HN GLU- 45 5.20 8 0.09 0.36 +++ + ++ * + # peak 752 # SUP 1.28 Upper HN LYS+ 44 - HB3 LEU 67 5.11 11 0.20 0.98 + ++*++ + + + ++ # peak 780 # SUP 0.98 Upper HB2 LEU 23 - HN ASP- 25 5.34 8 0.09 0.39 +++ + * + ++ # peak 802 # SUP 1.58 Upper HN THR 39 - HG LEU 43 4.81 13 0.14 0.42 *++ ++ + + ++ +++ + # peak 807 # SUP 0.75 Upper HN SER 27 - HA ILE 48 4.94 10 0.17 0.75 +*+ + +++ + + + # peak 817 # SUP 1.06 Upper HA1 GLY 26 - HN ASP- 28 4.08 13 0.17 0.48 ++ ++++ ++ + *+++ # peak 824 # SUP 2.07 Angle PSI LEU 17 116.00 146.00 15 9.29 22.70 ++ +++++ ++++ + *++ Angle PHI ASP- 25 248.00 276.00 6 3.40 18.20 ++ * + + + Angle PSI PRO 31 128.00 150.00 7 4.12 16.18 + + +* + + + Angle PSI LYS+ 32 137.00 157.00 16 6.12 10.21 +++ ++* +++ + ++++++ Angle PHI ALA 33 246.00 278.00 13 6.42 13.30 + + +++ * + + ++ +++ Angle PSI ALA 42 314.00 334.00 8 4.06 7.26 + +++*++ + Angle PHI GLU- 45 283.00 303.00 18 9.84 17.37 ++*++ ++++++++++++ + Angle PHI VAL 47 286.00 306.00 6 5.24 28.73 + + * ++ + Angle PSI VAL 47 304.00 324.00 8 6.21 30.04 + +* ++ + ++ Angle PSI TRP 51 110.00 138.00 15 12.12 30.43 +++++++++++ + +* + Angle PHI ARG+ 53 285.00 305.00 10 5.76 12.54 + ++ + ++++ *+ Angle PSI ARG+ 53 314.00 334.00 15 13.23 45.95 ++++++ +* ++ +++ ++ Angle PHI GLU- 54 256.00 286.00 19 11.75 27.77 ++++++++*+++++++ +++ Angle PSI GLU- 54 331.00 13.00 8 4.80 11.95 + ++ + * + + + Angle PSI LEU 67 135.00 155.00 16 7.04 13.68 +++ +++++ ++*++++ + Angle PHI ILE 68 227.00 253.00 11 6.58 15.59 ++ + ++ ++*++ + Angle PHI VAL 73 244.00 278.00 11 7.44 18.46 ++ *++ ++ ++ ++ Angle PSI VAL 73 107.00 137.00 7 4.56 16.33 + +*+ + + + Angle PHI LEU 90 254.00 298.00 13 8.14 19.39 + +++ ++ + +*+ ++ + Angle PSI GLY 92 349.00 11.00 12 7.70 18.98 + +* ++++++ +++ Angle PHI ALA 93 251.00 297.00 18 11.56 20.99 ++ +++ ++++++++++*++ Angle PSI ALA 93 109.00 151.00 19 16.11 37.03 +++++++++++++ +++++* Angle PHI VAL 94 245.00 279.00 13 10.25 24.58 +++++ * + ++ ++ ++ Angle PSI VAL 94 119.00 147.00 11 7.77 29.06 ++++ + +++ +*+ Angle PHI THR 95 219.00 273.00 9 5.09 15.35 ++ ++ + *+ ++ Angle PSI THR 95 113.00 139.00 18 20.04 44.08 ++++ ++++++*+++++ ++ Angle PHI THR 96 246.00 294.00 18 19.94 38.72 ++++ +++++++++++* ++ Angle PSI THR 96 116.00 146.00 20 22.24 36.40 ++++++++++*+++++++++ Angle PHI MET 97 248.00 292.00 19 22.46 42.43 ++++++++++*++++ ++++ Angle PSI MET 97 120.00 166.00 15 15.41 41.86 ++++ ++++ + ++*++ + Angle PHI HIS+ 98 248.00 288.00 14 11.20 32.40 ++++ +++ + ++*++ + Angle PSI HIS+ 98 121.00 149.00 18 22.66 47.38 ++++++++++++++ +++* Angle PHI VAL 99 242.00 268.00 15 20.97 49.15 +++++++++*+ + +++ Angle PSI VAL 99 121.00 143.00 8 5.83 21.26 + ++ +++ + * Angle PHI ILE 100 227.00 273.00 6 4.04 15.59 + + +++ * Angle PSI ILE 100 113.00 143.00 15 9.16 20.88 +++ +++++++ + ++*+ Angle PHI ILE 101 252.00 274.00 15 13.91 39.70 +++++ +++++++++* Angle PSI ILE 101 107.00 131.00 8 5.77 22.72 + *++ + + + + Angle PSI GLN 102 122.00 152.00 6 7.19 41.44 + ++ *+ + 90 violated distance constraints. 39 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 5.53 +/- 1.45 A (3.78..9.01 A) Average heavy atom RMSD to mean : 6.12 +/- 1.49 A (4.29..9.86 A)