Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 15.67 55 17.8 1.04 9 19.0 0.37 26 386.4 21.99 2 17.27 62 20.4 1.04 8 17.9 0.40 31 388.3 24.00 3 19.88 70 21.3 1.03 13 22.4 0.35 34 429.7 27.42 4 20.02 58 20.4 0.97 14 22.8 0.38 34 428.4 27.88 5 20.04 68 22.0 1.12 10 18.1 0.42 30 397.6 24.80 6 21.21 64 22.3 1.10 19 22.5 0.52 31 423.6 19.15 7 21.51 63 22.1 1.11 13 20.7 0.42 35 458.6 27.85 8 21.91 64 23.1 1.13 18 22.5 0.38 22 333.2 29.37 9 22.02 68 24.7 1.20 17 24.7 0.36 24 321.6 24.46 10 22.08 72 27.2 1.11 16 22.6 0.31 30 377.1 16.66 11 22.26 78 23.9 1.00 10 21.3 0.34 30 460.9 30.24 12 22.92 69 22.3 1.09 18 24.9 0.40 33 433.2 27.20 13 23.13 71 24.4 1.04 15 20.6 0.43 32 450.6 22.83 14 23.79 62 22.7 1.04 11 19.8 0.53 28 457.6 28.36 15 23.85 67 22.5 1.04 14 20.4 0.38 34 454.7 27.41 16 24.53 72 24.8 1.15 25 26.5 0.44 32 401.5 24.13 17 24.66 78 25.0 0.99 25 26.0 0.45 34 463.6 25.02 18 25.01 73 24.5 1.08 26 26.2 0.43 30 422.6 23.60 19 25.12 73 23.8 0.97 12 20.0 0.37 33 477.6 33.48 20 25.22 73 24.9 0.92 18 24.4 0.37 33 464.6 25.18 Ave 22.10 68 23.0 1.06 16 22.2 0.40 31 421.6 25.55 +/- 2.52 6 2.0 0.07 5 2.6 0.05 3 42.6 3.73 Min 15.67 55 17.8 0.92 8 17.9 0.31 22 321.6 16.66 Max 25.22 78 27.2 1.20 26 26.5 0.53 35 477.6 33.48 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 HA1 GLY 58 - QG2 VAL 62 4.68 10 0.19 0.87 + +++ +++* ++ # peak 142 # SUP 1.75 Upper HN SER 85 - QG2 VAL 94 5.25 10 0.12 0.52 + + ++ +*+ + ++ # peak 160 # SUP 1.61 HN LYS+ 20 - QG2 VAL 94 # SUP 0.38 Upper QD PHE 21 - QD1 LEU 43 5.03 13 0.15 0.55 + ++++ + + +++++* # peak 169 # SUP 2.33 HZ PHE 21 - QD1 LEU 43 # SUP 2.09 Upper HA ILE 68 - HA VAL 73 5.11 8 0.15 1.04 + + *+ ++++ # peak 293 # SUP 3.21 Upper QD1 ILE 68 - HA VAL 73 4.27 6 0.08 0.41 + + *++ + # peak 425 # SUP 3.73 Upper HG2 GLU- 18 - QB ALA 33 4.74 10 0.15 0.41 + + ++ + +*+ + + # peak 570 # SUP 0.92 Upper HA GLU- 75 - QG2 ILE 101 5.17 14 0.30 0.93 +++ +++ + + *+ ++++ # peak 759 # SUP 3.69 Upper HG LEU 74 - QG2 ILE 100 4.47 9 0.17 0.79 + + + + ++++* # peak 786 # SUP 3.54 Upper QG2 ILE 29 - HB ILE 48 5.04 9 0.13 0.36 + +*+ + ++ ++ # peak 905 # SUP 2.31 HG12 ILE 29 - HB ILE 48 # SUP 3.40 Upper HA ARG+ 53 - HB3 GLU- 54 4.22 20 1.03 1.10 ++++*+++++++++++++++ # peak 938 # SUP 2.31 Upper HA LEU 43 - HB ILE 68 5.36 19 0.39 0.79 +++++ ++*+++++++++++ # peak 941 # SUP 2.43 Upper HA2 GLY 26 - QG2 ILE 48 4.76 11 0.14 0.35 +++ + +*+ + +++ # peak 952 # SUP 0.75 HA1 GLY 26 - QG2 ILE 48 # SUP 1.71 Upper HA SER 85 - HB2 PRO 86 4.16 19 0.29 0.49 ++++++ ++*++++++++++ # peak 991 # SUP 4.24 HA SER 85 - HB3 PRO 86 # SUP 4.77 HA GLU- 56 - HA1 GLY 58 # SUP 1.60 Upper QD1 ILE 29 - HB ILE 48 5.11 8 0.08 0.29 + + + + *++ + # peak 995 # SUP 1.90 Upper HA GLU- 75 - HA ILE 101 3.79 9 0.10 0.29 + + ++*+ + ++ # peak 1014 # SUP 2.37 HA SER 85 - HA PRO 86 # SUP 2.10 HA GLU- 50 - HA GLU- 56 # SUP 0.34 Upper HA LYS+ 44 - HA1 GLY 58 5.26 6 0.07 0.26 + *+ + + + # peak 1091 # SUP 5.67 Upper QD1 ILE 19 - QE PHE 34 4.64 19 0.41 0.79 ++++++++*++ ++++++++ # peak 1108 # SUP 1.42 QD1 ILE 19 - HZ PHE 34 # SUP 0.75 QD1 ILE 19 - QD PHE 34 # SUP 1.25 Upper QD1 ILE 68 - HB2 HIS+ 98 5.37 12 0.23 0.74 +++++ + + + *++ + # peak 1113 # SUP 1.30 Upper QD1 ILE 19 - HB3 MET 97 3.79 17 0.36 0.57 ++++++*++++ ++ +++ + # peak 1114 # SUP 2.99 Upper QD1 ILE 48 - HN THR 61 5.20 8 0.19 0.63 + ++++ + + * # peak 1129 # SUP 1.79 Upper QD1 ILE 48 - HB3 LEU 67 3.95 6 0.08 0.45 + + + * + + # peak 1153 # SUP 2.45 Upper HN GLU- 10 - HA ALA 11 4.62 20 0.27 0.28 ++++++++*+++++++++++ # peak 1231 # SUP 1.41 Upper HG LEU 74 - QD1 ILE 101 4.49 8 0.14 0.45 ++*+ ++ + + # peak 1273 # SUP 4.70 HB3 LEU 74 - QD1 ILE 101 # SUP 0.99 Upper HG LEU 74 - QD1 ILE 101 4.30 7 0.11 0.51 ++ * + + ++ # peak 1274 # SUP 4.70 HG13 ILE 100 - QD1 ILE 101 # SUP 1.42 QG1 VAL 99 - QD1 ILE 101 # SUP 0.28 Upper HB3 LEU 67 - HG LEU 74 4.76 20 0.71 0.91 +++++++++++++++++++* # peak 1365 # SUP 5.31 HB3 LEU 67 - HB ILE 68 # SUP 3.37 Upper HA2 GLY 26 - HA ILE 48 4.27 10 0.11 0.31 + ++++ * + ++ + # peak 1389 # SUP 2.00 HA1 GLY 26 - HA ILE 48 # SUP 2.67 Upper HB ILE 19 - HG3 MET 97 3.82 10 0.17 0.46 ++ + ++ ++* + + # peak 1488 # SUP 1.19 HB ILE 19 - HB2 HIS+ 98 # SUP 0.69 Upper HB ILE 29 - HB ILE 48 4.84 19 0.35 0.87 +++++++++*+ ++++++++ # peak 1723 # SUP 1.91 HB2 LEU 23 - HB ILE 48 # SUP 0.02 Upper HB VAL 62 - HG3 GLU- 64 4.29 17 0.21 0.72 +++* +++++++ ++++++ # peak 1805 # SUP 1.19 Upper HB3 PRO 31 - HA ILE 68 5.21 18 0.42 0.90 +++++++++++++ *+ +++ # peak 1893 # SUP 1.50 Upper HB3 LYS+ 72 - HN VAL 94 4.66 19 0.44 0.89 +++++++ +*++++++++++ # peak 1924 # SUP 5.16 Upper HA LYS+ 55 - HB3 LYS+ 63 5.16 14 0.21 0.56 ++++ ++ + +++ * ++ + # peak 2000 # SUP 1.24 Upper HB3 LYS+ 55 - HB3 LYS+ 63 3.62 6 0.09 0.53 + ++ + * + # peak 2054 # SUP 1.83 Upper HB VAL 13 - HB2 HIS+ 14 2.40 20 0.36 0.54 +++++++++++++++*++++ # peak 2222 # SUP 2.09 HB3 GLU- 107 - HB2 LYS+ 108 # SUP 2.04 Upper HG2 GLU- 45 - HB2 GLU- 50 5.12 13 0.19 0.50 ++++ +++++ *+++ # peak 2315 # SUP 2.51 HG3 GLU- 45 - HB2 GLU- 50 # SUP 1.87 Upper HB3 GLU- 45 - HB2 GLU- 50 4.18 13 0.18 0.49 ++++ ++ +++++ * + # peak 2325 # SUP 2.83 HB2 GLU- 45 - HB2 GLU- 50 # SUP 2.91 Upper HG13 ILE 19 - HA ILE 68 5.50 12 0.15 0.41 +++ +*++++ + + + # peak 2485 # SUP 1.57 Upper HG12 ILE 19 - HB THR 96 4.46 8 0.13 0.68 + + + * + ++ + # peak 2501 # SUP 2.10 QG2 VAL 94 - HB THR 96 # SUP 1.96 QD1 ILE 19 - HB THR 96 # SUP 2.11 Upper QD2 LEU 67 - HG LEU 74 4.20 10 0.23 1.15 + ++ + + *++++ # peak 2526 # SUP 5.21 Upper QD2 LEU 67 - QG2 ILE 68 4.49 14 0.25 0.61 ++++ ++ +++ *+ ++ + # peak 2530 # SUP 1.77 Upper HG3 ARG+ 84 - HA SER 85 5.15 14 0.20 0.64 +++* + ++ +++++++ # peak 2535 # SUP 1.06 Upper HB3 GLU- 75 - HG12 ILE 101 4.85 13 0.18 0.47 + ++++ ++ *+ + +++ # peak 2557 # SUP 2.93 Upper HG LEU 74 - QD1 ILE 101 4.89 6 0.07 0.33 ++++ + * # peak 2585 # SUP 4.70 Upper HN LYS+ 60 - QD2 LEU 74 5.44 15 0.19 0.56 ++ + +++++++++ *+ + # peak 2667 # SUP 0.56 Upper HB2 LEU 67 - QD2 LEU 74 3.83 12 0.26 0.63 + +++ + + +++++* # peak 2676 # SUP 2.53 QD2 LEU 74 - HB ILE 100 # SUP 1.44 Upper QG2 ILE 48 - HA VAL 62 4.72 13 0.20 0.60 ++ ++ +++++++ *+ # peak 2705 # SUP 0.75 Upper HB3 GLU- 75 - QG2 ILE 101 4.23 10 0.17 0.54 +++ + * + ++ + + # peak 3304 # SUP 6.41 Upper HB2 LEU 67 - HB ILE 68 4.05 20 0.49 1.11 ++++++++*+++++++++++ # peak 3333 # SUP 4.65 HB ILE 68 - HB ILE 100 # SUP 1.82 Upper HG12 ILE 48 - HB3 LEU 67 4.57 9 0.17 0.54 + +++ +* + ++ # peak 3346 # SUP 1.99 HG13 ILE 48 - HB3 LEU 67 # SUP 2.60 Upper QD1 LEU 23 - HB VAL 99 4.92 6 0.07 0.37 + + * + + + # peak 3374 # SUP 2.70 Upper HA1 GLY 30 - HG2 LYS+ 32 5.50 7 0.07 0.26 + * + ++ ++ # peak 3457 # SUP 1.11 HD3 PRO 31 - HG2 LYS+ 32 # SUP 3.38 Upper HG LEU 74 - HG3 GLU- 75 5.20 13 0.18 0.49 ++* ++ ++++ + + ++ # peak 3465 # SUP 5.33 Upper HG LEU 74 - HG12 ILE 100 5.15 6 0.06 0.30 +*+ + + + # peak 3473 # SUP 2.81 Upper HN THR 46 - HB2 GLU- 50 5.50 8 0.14 0.83 + + +++ * + + # peak 3557 # SUP 1.31 Upper HA LYS+ 44 - HG3 GLU- 45 5.50 8 0.08 0.31 * + + +++ ++ # peak 3645 # SUP 3.73 HA LYS+ 44 - HG2 GLU- 45 # SUP 4.37 Upper HB3 PRO 31 - HA LYS+ 32 5.50 9 0.08 0.20 * + ++++++ + # peak 3657 # SUP 2.49 Upper HG13 ILE 19 - HB3 PRO 31 5.50 9 0.22 0.62 + + ++++++ * # peak 3663 # SUP 2.13 HB3 LYS+ 20 - HB3 PRO 31 # SUP 3.43 Upper HB3 PHE 21 - HB ILE 29 5.50 6 0.07 0.34 + + *+ ++ # peak 3717 # SUP 3.60 Upper HG2 PRO 86 - QG1 VAL 94 4.15 11 0.12 0.27 +++ + ++*+ +++ # peak 3849 # SUP 0.73 HB2 GLU- 18 - QG1 VAL 94 # SUP 1.40 Upper QG1 VAL 94 - HB THR 95 4.89 13 0.22 0.59 ++++++++ ++* + + # peak 3850 # SUP 1.82 HA1 GLY 92 - QG1 VAL 94 # SUP 0.25 Upper HG13 ILE 19 - QG2 VAL 94 4.36 9 0.16 0.75 + + + + *++++ # peak 3853 # SUP 0.95 HB2 LEU 17 - QG2 VAL 94 # SUP 2.04 Upper HB2 GLU- 18 - QG2 VAL 94 4.80 10 0.12 0.42 ++ ++ +* ++ ++ # peak 3854 # SUP 3.35 HB VAL 73 - QG2 VAL 94 # SUP 0.57 HG2 PRO 86 - QG2 VAL 94 # SUP 1.45 Upper HB3 LYS+ 55 - QG2 VAL 62 3.78 8 0.12 0.60 + ++ + ++*+ # peak 3874 # SUP 1.08 Upper HB THR 61 - QG2 VAL 62 5.37 13 0.21 0.52 +++ ++ ++ *+++ + + # peak 3876 # SUP 3.90 Upper HD3 LYS+ 72 - HA THR 95 4.80 15 0.33 1.13 ++++ ++*+ +++++ ++ # peak 3885 # SUP 2.56 HB3 LYS+ 72 - HA THR 95 # SUP 2.08 Upper QG2 VAL 47 - HE3 TRP 51 4.17 16 0.64 1.20 + +++++*+ ++++++++ # peak 380 # SUP 1.71 QG1 VAL 47 - HE3 TRP 51 # SUP 1.85 Upper HB2 LYS+ 78 - QE TYR 83 4.25 7 0.08 0.48 + ++ + + *+ # peak 479 # SUP 0.75 Upper QD TYR 83 - HG3 ARG+ 84 4.78 17 0.24 0.54 ++++++ ++++ *++++++ # peak 551 # SUP 2.95 Upper QD1 LEU 74 - QD TYR 83 5.00 9 0.12 0.43 + ++ + ++ ++ * # peak 554 # SUP 2.10 Upper QG2 ILE 19 - QE PHE 34 4.93 13 0.21 0.52 + + ++* + + ++ ++++ # peak 561 # SUP 1.42 Upper HN THR 95 - HA THR 96 5.50 7 0.07 0.22 ++ + + * + + # peak 96 # SUP 4.04 Upper HB2 LEU 17 - HN THR 96 5.21 9 0.09 0.33 + ++ + + ++* + # peak 212 # SUP 3.69 HG13 ILE 19 - HN THR 96 # SUP 2.93 Upper HB3 LEU 17 - HN THR 96 5.50 6 0.10 0.43 + *+ + ++ # peak 214 # SUP 3.50 Upper HN ALA 42 - HG LEU 43 4.16 10 0.12 0.48 + ++ + +++ * ++ # peak 233 # SUP 0.81 Upper HN ILE 68 - HG LEU 74 5.50 19 0.43 0.75 +++++++++ ++*+++++++ # peak 458 # SUP 3.55 HG13 ILE 19 - HN ILE 68 # SUP 2.04 Upper HB3 LEU 17 - HN LEU 90 4.25 7 0.12 0.49 + + + *+ ++ # peak 491 # SUP 0.64 Upper HB2 PHE 21 - HN ILE 29 5.50 9 0.12 0.52 ++ ++++++* # peak 505 # SUP 2.46 Upper HA SER 85 - HN VAL 94 3.83 13 0.17 0.49 +++ + + +++++*+ + # peak 507 # SUP 1.50 HA ARG+ 84 - HN VAL 94 # SUP 1.91 Upper HD3 LYS+ 72 - HN VAL 94 4.62 11 0.19 0.53 +++ + +* ++ ++ + # peak 510 # SUP 2.97 Upper HN VAL 99 - HA ILE 100 5.23 16 0.13 0.23 ++++++++++++ +++ * # peak 552 # SUP 2.68 Upper HG3 LYS+ 78 - HN LYS+ 81 4.31 12 0.16 0.37 +++ ++ + ++++* + # peak 718 # SUP 4.01 Upper HN GLU- 45 - HB3 LEU 67 5.43 7 0.08 0.31 + + ++* + + # peak 752 # SUP 0.89 HG LEU 43 - HN GLU- 45 # SUP 0.90 Upper HN LYS+ 44 - HA1 GLY 58 5.32 11 0.17 0.56 ++ ++*++ ++ ++ # peak 776 # SUP 3.48 Upper HN LYS+ 44 - HB3 LEU 67 5.33 9 0.14 0.44 +++ +++ * ++ # peak 780 # SUP 2.38 Upper HN SER 27 - HA ILE 48 5.15 9 0.11 0.28 + + + ++++*+ # peak 817 # SUP 1.03 Upper HD22 ASN 57 - HA1 GLY 58 5.19 6 0.08 0.50 +++ * + + # peak 964 # SUP 2.32 Upper HB2 PRO 59 - HN THR 61 5.05 10 0.13 0.38 ++ +++ * +++ + # peak 1037 # SUP 2.09 HB3 PRO 59 - HN THR 61 # SUP 2.58 HN THR 61 - HB2 LYS+ 66 # SUP 1.68 Upper HB ILE 48 - HN GLY 58 5.50 6 0.11 0.56 *++ + + + # peak 1065 # SUP 0.75 Upper HE1 TRP 51 - HG3 LYS+ 55 5.50 6 0.14 0.72 + + +++ * # peak 1118 # SUP 2.18 Upper HA LEU 67 - HN ILE 100 5.50 13 0.27 0.78 + + +++ + + +++++* # peak 1153 # SUP 0.73 Upper HN LYS+ 20 - HA2 GLY 30 5.49 12 0.15 0.40 ++*+ +++++ ++ + # peak 1163 # SUP 1.11 Upper HG2 LYS+ 78 - HN LYS+ 81 5.50 7 0.09 0.29 +* + + +++ # peak 1182 # SUP 1.71 Angle PSI ASP- 28 127.00 157.00 7 4.02 8.93 ++ * + + ++ Angle PSI LYS+ 32 137.00 157.00 19 8.13 14.24 +++++++++++ ++*+++++ Angle PHI ALA 33 246.00 278.00 8 3.93 9.08 + +++ + ++* Angle PSI LEU 43 314.00 338.00 8 3.35 11.88 + + + +++ * + Angle PHI LYS+ 44 263.00 301.00 17 7.93 22.71 ++ +++*+++ ++++++ ++ Angle PHI GLU- 45 283.00 303.00 10 5.52 13.53 + ++++++ + * + Angle PSI GLU- 45 311.00 337.00 13 7.81 16.45 + +++ ++++* ++++ Angle PSI THR 46 307.00 333.00 6 4.74 20.78 +++ * + + Angle PHI VAL 47 286.00 306.00 15 11.15 27.42 ++*+++ + +++++++ + Angle PSI VAL 47 304.00 324.00 18 13.31 27.85 ++ +++*++++ ++++++++ Angle PHI ILE 48 291.00 311.00 13 7.66 16.58 ++++++ +++++ +* Angle PSI ILE 48 308.00 328.00 9 4.61 12.01 ++ ++ + *+++ Angle PSI TRP 51 110.00 138.00 16 10.45 18.23 +++++++ + +++++ + *+ Angle PHI ARG+ 53 285.00 305.00 7 4.19 12.01 + + + + + * + Angle PSI ARG+ 53 314.00 334.00 15 8.35 15.66 ++++ + +++++++++* Angle PHI GLU- 54 256.00 286.00 20 11.33 16.70 +++++++++++++++++++* Angle PSI GLU- 54 331.00 13.00 13 7.95 17.20 +++++ +++ + +* ++ Angle PHI THR 61 232.00 276.00 12 6.81 18.10 ++ +++++ + ++* + Angle PSI VAL 65 92.00 130.00 10 5.47 15.61 ++* ++ + ++ + + Angle PSI LYS+ 66 118.00 152.00 15 7.98 13.76 +++ +++++ +* + ++++ Angle PSI LEU 67 135.00 155.00 18 14.57 20.79 +++++++ ++++*++++++ Angle PHI ILE 68 227.00 253.00 13 6.98 24.13 ++++ + + ++ +* +++ Angle PSI LYS+ 72 116.00 150.00 20 14.85 25.02 ++++++++++++++++*+++ Angle PHI VAL 73 244.00 278.00 20 15.81 28.36 +++++++++++++*++++++ Angle PHI VAL 80 284.00 304.00 6 3.48 6.82 * ++ + ++ Angle PSI VAL 80 313.00 333.00 10 4.82 8.63 ++* + ++ ++ ++ Angle PSI ALA 93 109.00 151.00 7 3.77 9.55 + + + + *++ Angle PHI VAL 94 245.00 279.00 14 6.52 14.79 +++++ + ++ ++ +++ * Angle PSI VAL 94 119.00 147.00 7 3.94 14.44 ++ + +* ++ Angle PHI THR 95 219.00 273.00 9 4.96 13.35 ++ + +* + ++ + Angle PSI THR 95 113.00 139.00 20 12.39 24.57 ++++++++++++++*+++++ Angle PHI THR 96 246.00 294.00 20 14.07 27.41 ++++++++++++++*+++++ Angle PSI THR 96 116.00 146.00 7 3.20 8.36 +* + + + + + Angle PHI MET 97 248.00 292.00 8 4.16 10.59 +++ ++ *+ + Angle PSI MET 97 120.00 166.00 8 5.90 33.48 + + + ++ ++ * Angle PSI HIS+ 98 121.00 149.00 18 15.90 28.37 +++++++*++++++ +++ + Angle PHI VAL 99 242.00 268.00 18 14.50 29.37 +++++++*++++++ +++ + Angle PSI VAL 99 121.00 143.00 6 4.18 13.27 + + *++ + Angle PHI ILE 100 227.00 273.00 8 5.42 17.25 ++ + + +++ * Angle PSI ILE 100 113.00 143.00 6 3.62 15.17 + + *+ + + Angle PHI ILE 101 252.00 274.00 10 5.01 10.22 +++ + ++ ++ * + Angle PSI ILE 101 107.00 131.00 11 6.13 16.19 * + ++ ++ ++ ++ + 92 violated distance constraints. 42 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 2.47 +/- 0.26 A (1.96..2.98 A) Average heavy atom RMSD to mean : 2.98 +/- 0.25 A (2.38..3.36 A)