Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 19.18 68 21.0 0.70 14 19.8 0.51 26 398.5 30.23 2 19.64 59 18.6 0.73 8 17.4 0.39 20 392.0 33.29 3 22.18 66 21.2 0.96 14 22.3 0.37 31 433.3 36.11 4 22.98 55 21.1 1.06 14 20.9 0.40 19 351.3 34.60 5 23.64 53 19.3 1.46 11 17.4 0.45 19 395.3 37.67 6 24.23 48 18.2 1.10 10 15.9 0.43 24 464.4 39.09 7 24.31 79 25.8 1.02 17 21.8 0.50 31 442.5 30.99 8 24.46 62 23.2 1.06 14 22.3 0.44 29 438.4 32.87 9 25.10 75 26.8 1.08 16 21.3 0.41 28 388.5 28.14 10 26.01 69 25.5 1.06 27 24.0 0.55 28 396.7 21.91 11 27.83 77 28.7 1.41 18 25.4 0.35 36 477.5 28.96 12 28.73 68 27.7 1.44 19 25.0 0.48 22 348.7 32.13 13 28.94 70 27.1 1.29 18 21.6 0.35 29 418.0 34.43 14 29.82 74 29.9 1.16 18 21.1 0.46 30 442.9 34.16 15 29.97 78 28.5 1.00 19 24.0 0.43 32 512.5 38.21 16 30.04 72 24.5 1.02 33 28.5 0.59 30 452.3 25.91 17 30.69 66 26.6 1.58 15 18.4 0.48 22 441.1 44.80 18 31.06 62 22.7 1.53 13 20.7 0.47 24 441.8 48.51 19 31.35 57 23.5 1.53 27 26.1 0.94 26 368.7 26.14 20 31.67 73 27.8 1.21 29 29.2 0.52 28 415.8 25.74 Ave 26.59 67 24.4 1.17 18 22.1 0.48 27 421.0 33.19 +/- 3.83 9 3.5 0.25 6 3.5 0.12 5 40.7 6.35 Min 19.18 48 18.2 0.70 8 15.9 0.35 19 348.7 21.91 Max 31.67 79 29.9 1.58 33 29.2 0.94 36 512.5 48.51 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 QG1 VAL 47 - HE3 TRP 51 4.99 10 0.18 0.52 + +++++ + *++ # peak 101 # SUP 1.67 QG2 VAL 47 - HE3 TRP 51 # SUP 0.44 Upper HE22 GLN 102 - QB ALA 103 4.26 7 0.16 0.92 * ++ ++++ # peak 165 # SUP 1.26 Upper QD1 LEU 43 - HG LEU 67 4.97 10 0.16 0.66 + ++ ++++*+ + # peak 266 # SUP 0.98 Upper HA ASN 89 - QG1 VAL 94 5.50 8 0.12 0.54 + + + + *+ + + # peak 294 # SUP 2.82 Upper HA VAL 73 - HB3 GLU- 75 4.61 8 0.10 0.43 + + * +++ ++ # peak 301 # SUP 3.91 HA VAL 73 - HG2 GLN 102 # SUP 0.21 HA VAL 73 - HB3 PRO 104 # SUP 0.50 HA VAL 73 - HG2 PRO 104 # SUP 0.82 Upper HG3 PRO 86 - QG2 VAL 87 4.08 10 0.15 0.48 * ++ + ++++++ # peak 391 # SUP 4.08 Upper QG2 VAL 87 - HB2 SER 88 3.92 6 0.07 0.49 + * + ++ + # peak 409 # SUP 5.32 Upper HA ASN 89 - HA VAL 94 4.17 9 0.23 1.05 + ++ +++ ++* # peak 526 # SUP 2.38 HA VAL 73 - HA VAL 94 # SUP 2.99 Upper HA ASN 89 - QB ALA 103 4.09 13 0.33 1.21 +++ +++++* ++++ # peak 719 # SUP 4.21 Upper HA LYS+ 81 - QB ALA 103 5.30 8 0.09 0.43 ++ ++ + + *+ # peak 733 # SUP 0.92 Upper HA GLU- 75 - QG2 ILE 101 5.50 10 0.19 0.66 ++*+ ++ + + + + # peak 759 # SUP 1.86 HA VAL 73 - QG2 ILE 101 # SUP 2.38 HA GLU- 18 - QG2 ILE 101 # SUP 0.72 Upper HB VAL 99 - QG2 ILE 100 4.28 12 0.21 0.61 + ++ + ++ *++++ + # peak 781 # SUP 0.94 HB3 MET 97 - QG2 ILE 100 # SUP 0.10 Upper HG LEU 74 - QG2 ILE 100 4.77 6 0.16 0.96 + * ++ ++ # peak 786 # SUP 2.97 HD3 LYS+ 20 - QG2 ILE 100 # SUP 0.68 Upper HB3 LEU 74 - QG2 ILE 101 4.74 8 0.26 1.06 + *+ + +++ + # peak 789 # SUP 2.62 HG LEU 74 - QG2 ILE 101 # SUP 6.78 QG2 ILE 101 - QB ALA 103 # SUP 0.76 Upper HA SER 88 - QB ALA 91 5.50 9 0.18 1.08 + +*++ +++ + # peak 818 # SUP 0.64 HB2 LEU 17 - HA SER 88 # SUP 1.38 Upper QG2 ILE 48 - HB3 LEU 67 5.08 14 0.28 0.76 ++++ +++++ + +* + + # peak 955 # SUP 1.50 Upper HA SER 85 - HB2 PRO 86 4.44 9 0.09 0.22 ++ + + +*++ + # peak 991 # SUP 4.53 HA SER 85 - HB3 PRO 86 # SUP 4.50 HA GLU- 56 - HA1 GLY 58 # SUP 2.49 Upper HA GLU- 107 - HA LYS+ 108 5.12 6 0.05 0.22 + + ++ *+ # peak 1012 # SUP 3.27 Upper QD1 ILE 48 - HB3 LEU 67 4.21 13 0.17 0.40 +*+ ++++ ++ +++ + # peak 1153 # SUP 1.50 Upper HB3 LEU 74 - QD1 ILE 101 4.78 11 0.32 1.53 ++ +++++ ++ +* # peak 1273 # SUP 2.89 HG LEU 74 - QD1 ILE 101 # SUP 4.37 Upper HB2 LEU 17 - HB3 GLU- 18 4.38 11 0.24 0.63 + ++++ + + *+++ # peak 1396 # SUP 4.06 HB2 LEU 17 - HB VAL 94 # SUP 1.50 Upper HN LEU 17 - HB ILE 19 5.50 15 0.24 0.55 +++ ++ ++* ++++ +++ # peak 1513 # SUP 1.60 HB ILE 19 - HN PHE 21 # SUP 1.32 Upper HE3 LYS+ 20 - HG LEU 74 4.67 10 0.14 0.53 ++ ++++ +*+ + # peak 1698 # SUP 1.63 Upper HB3 ASN 89 - HN VAL 105 5.50 9 0.17 0.68 + ++++ ++ * + # peak 1767 # SUP 0.83 HB3 ASN 89 - HN VAL 94 # SUP 0.40 Upper HG2 GLU- 18 - HA ASN 89 5.50 8 0.14 0.83 + +++ + +* + # peak 1818 # SUP 4.38 Upper HG3 GLU- 56 - HA1 GLY 58 4.30 6 0.10 0.51 ++ +*++ # peak 1820 # SUP 2.63 Upper HB3 LYS+ 72 - HN VAL 94 4.97 15 0.42 1.09 +++++++ + + +++ *++ # peak 1924 # SUP 0.02 HN LEU 67 - HB3 LYS+ 72 # SUP 0.02 HB3 LYS+ 72 - HN VAL 105 # SUP 0.02 Upper QD1 ILE 101 - HG2 GLN 102 5.37 10 0.17 0.70 + + +++ ++* + + # peak 1936 # SUP 1.90 Upper HB VAL 87 - HB2 SER 88 5.08 6 0.10 0.48 +*+ + + + # peak 2031 # SUP 2.31 HB VAL 87 - HA ASN 89 # SUP 2.29 Upper HA ASN 89 - HB3 PRO 104 4.58 8 0.17 0.70 + ++* + ++ + # peak 2066 # SUP 5.85 HA SER 88 - HB3 PRO 104 # SUP 1.31 Upper HN ASN 89 - HB3 GLN 102 5.05 7 0.14 0.77 + ++ + * + + # peak 2173 # SUP 0.75 Upper HA ASN 89 - HB3 GLN 102 4.27 8 0.14 0.56 ++++ + +* + # peak 2181 # SUP 4.97 HA GLU- 18 - HB3 GLN 102 # SUP 2.30 Upper HB VAL 13 - HB2 HIS+ 14 2.55 20 0.56 0.76 ++++++++*+++++++++++ # peak 2222 # SUP 2.09 Upper HD3 LYS+ 20 - HG LEU 74 5.17 9 0.15 0.57 ++ + ++*+ ++ # peak 2266 # SUP 1.63 HD3 LYS+ 20 - HG13 ILE 100 # SUP 0.55 Upper HG13 ILE 19 - HG LEU 74 4.12 9 0.16 0.67 + + +*++ ++ + # peak 2498 # SUP 1.51 HG13 ILE 19 - QG2 VAL 73 # SUP 0.22 Upper QG2 VAL 94 - HB THR 96 4.76 17 0.33 1.08 +++++ ++++++*+++ ++ # peak 2501 # SUP 2.14 Upper HG3 ARG+ 84 - HA SER 85 5.49 7 0.11 0.58 * + +++ ++ # peak 2535 # SUP 1.06 Upper HB3 GLU- 75 - HG12 ILE 101 5.17 7 0.15 0.70 + + + + *++ # peak 2557 # SUP 2.44 Upper HG LEU 74 - HB ILE 100 4.74 6 0.17 1.58 +++ + + * # peak 2572 # SUP 4.28 Upper HA LEU 43 - QD2 LEU 74 5.29 16 0.36 0.85 +++ +++ +*+++++++ + # peak 2672 # SUP 2.35 Upper QD2 LEU 74 - HB3 MET 97 4.08 6 0.09 0.59 * + +++ + # peak 2676 # SUP 1.61 QD2 LEU 74 - HB ILE 100 # SUP 0.75 Upper QG1 VAL 99 - QG2 ILE 101 4.42 6 0.09 0.44 + * + + ++ # peak 3020 # SUP 1.04 QD1 ILE 68 - QG1 VAL 99 # SUP 0.43 Upper QG1 VAL 99 - QD1 ILE 101 4.51 14 0.35 0.83 ++++ +++++ ++ + +* # peak 3024 # SUP 1.27 Upper HB3 GLU- 75 - QG2 ILE 101 4.51 7 0.09 0.42 ++ ++ + * + # peak 3304 # SUP 5.63 Upper HA LYS+ 44 - HA1 GLY 58 5.50 12 0.18 0.46 ++++ + + + *+ +++ # peak 3307 # SUP 3.01 Upper HB3 LEU 17 - QD2 LEU 90 4.09 6 0.12 0.54 + ++ +* + # peak 3388 # SUP 2.05 HG LEU 17 - QD2 LEU 90 # SUP 2.53 Upper QD2 LEU 23 - HA1 GLY 58 5.50 6 0.08 0.44 + + +++ * # peak 3394 # SUP 1.04 Upper HA ILE 68 - QD2 LEU 74 5.50 7 0.10 0.63 + + ++ + * + # peak 3437 # SUP 0.59 Upper HG LEU 74 - HG12 ILE 100 5.49 8 0.10 0.35 +++ * + + ++ # peak 3473 # SUP 3.84 HD3 LYS+ 20 - HG12 ILE 100 # SUP 0.61 Upper HB2 GLU- 18 - HA ASN 89 4.54 9 0.12 0.48 ++ ++ ++ + * + # peak 3517 # SUP 5.04 Upper HB3 LYS+ 72 - QD1 LEU 74 5.50 6 0.13 0.89 + ++++ * # peak 3622 # SUP 1.15 Upper HA LYS+ 44 - HG3 GLU- 45 5.50 6 0.09 0.37 + + * +++ # peak 3645 # SUP 3.74 HA LYS+ 44 - HG2 GLU- 45 # SUP 4.51 Upper HG3 GLU- 18 - HA VAL 73 5.46 6 0.11 0.52 + +* + + + # peak 3651 # SUP 3.04 HG3 GLU- 18 - HA ASN 89 # SUP 4.76 Upper HB3 PRO 31 - HA LYS+ 32 5.50 6 0.08 0.20 + + *++ + # peak 3657 # SUP 2.49 Upper HB3 PRO 31 - HG LEU 74 5.50 12 0.21 0.80 ++ + ++ *+++++ + # peak 3663 # SUP 0.89 HG3 LYS+ 20 - HB3 PRO 31 # SUP 1.70 HG13 ILE 19 - HB3 PRO 31 # SUP 0.96 HB2 LYS+ 20 - HB3 PRO 31 # SUP 2.92 HB3 LYS+ 20 - HB3 PRO 31 # SUP 2.35 Upper HB3 PRO 31 - HG LEU 67 5.50 7 0.12 0.73 + + + ++ + * # peak 3666 # SUP 0.51 QD1 ILE 19 - HB3 PRO 31 # SUP 0.95 HG12 ILE 19 - HB3 PRO 31 # SUP 1.30 Upper HB3 ASN 15 - HN LEU 17 5.50 7 0.06 0.22 + + + * +++ # peak 3680 # SUP 2.34 Upper HA ASN 89 - HD2 PRO 104 2.72 10 0.22 0.78 +++++ ++ * ++ # peak 3765 # SUP 6.64 Upper HB2 LEU 67 - QD1 ILE 68 4.26 8 0.18 1.16 + +++ + * + + # peak 3797 # SUP 3.35 QD1 ILE 68 - HB3 MET 97 # SUP 1.27 Upper QG2 THR 38 - QD1 LEU 43 5.02 8 0.09 0.23 + + * + + +++ # peak 3845 # SUP 0.98 Upper HG LEU 74 - QG2 VAL 94 4.65 13 0.30 0.98 ++ ++ *++++ ++++ # peak 3853 # SUP 2.59 HB2 LEU 17 - QG2 VAL 94 # SUP 1.69 QB ALA 91 - QG2 VAL 94 # SUP 0.87 HG13 ILE 19 - QG2 VAL 94 # SUP 0.43 Upper QG2 VAL 94 - HG3 PRO 104 5.12 8 0.13 0.47 + ++ + +*+ + # peak 3854 # SUP 1.23 HB2 GLU- 18 - QG2 VAL 94 # SUP 2.21 Upper HN LYS+ 66 - HB2 LEU 67 4.99 10 0.22 0.87 +++* ++ + + + + # peak 25 # SUP 1.69 Upper HN LEU 74 - QG2 VAL 94 4.51 7 0.11 0.50 ++ +++ + * # peak 32 # SUP 2.74 HN LEU 74 - QG2 ILE 101 # SUP 2.32 QD1 ILE 68 - HN LEU 74 # SUP 2.25 Upper HA ASN 89 - HN GLN 102 5.34 18 0.47 1.44 +++++++++++* +++ +++ # peak 45 # SUP 3.03 HA GLU- 18 - HN GLN 102 # SUP 0.57 HA VAL 73 - HN GLN 102 # SUP 0.71 Upper QG2 VAL 94 - HN MET 97 4.68 7 0.13 0.81 + ++ ++ +* # peak 69 # SUP 1.27 Upper HN MET 97 - HA HIS+ 98 4.73 18 0.44 0.88 ++++++++++++*+++ ++ # peak 71 # SUP 1.57 Upper HA VAL 73 - HN THR 95 3.92 15 0.60 1.46 + +*++ ++++ ++ ++++ # peak 91 # SUP 4.92 HA ASN 89 - HN THR 95 # SUP 2.03 Upper HN LEU 17 - HB2 GLU- 18 5.50 7 0.09 0.43 + +++ + +* # peak 168 # SUP 3.64 Upper HN LEU 17 - HA ASN 89 3.83 14 0.40 1.53 + ++ +++++++++*+ # peak 185 # SUP 6.47 HA VAL 73 - HN THR 96 # SUP 1.09 HN LEU 17 - HA SER 88 # SUP 2.78 Upper HB2 GLN 16 - HN GLU- 18 5.02 6 0.09 0.41 ++* ++ + # peak 200 # SUP 3.38 HN GLU- 18 - HB VAL 94 # SUP 0.92 Upper HN GLU- 18 - HA ASN 89 5.34 6 0.08 0.33 ++ * ++ + # peak 246 # SUP 6.27 HA GLN 16 - HN GLU- 18 # SUP 3.17 Upper HA ASN 89 - HN ALA 93 4.50 18 0.58 1.21 ++ ++++++++++ +++++* # peak 291 # SUP 1.87 HA LEU 90 - HN ALA 93 # SUP 1.67 HA VAL 73 - HN ALA 93 # SUP 1.33 Upper HA VAL 73 - HN GLU- 75 4.82 11 0.16 0.50 ++ + + +++*+ + + # peak 407 # SUP 3.70 Upper HB3 ARG+ 53 - HN LYS+ 55 4.35 13 0.15 0.31 + *+ +++ ++ ++ +++ # peak 413 # SUP 1.91 Upper HB3 LEU 17 - HN LEU 90 4.02 7 0.12 0.57 + + +++ *+ # peak 491 # SUP 0.71 Upper HD3 LYS+ 72 - HN VAL 94 4.38 11 0.19 0.90 +++ ++ ++*+ + + # peak 510 # SUP 0.81 HB VAL 73 - HN VAL 94 # SUP 2.76 HB3 GLU- 18 - HN VAL 94 # SUP 1.25 Upper HA ASN 89 - HN VAL 105 3.64 12 0.42 1.16 + + + ++ ++++ + *+ # peak 555 # SUP 5.87 HA VAL 73 - HN VAL 94 # SUP 4.77 HA SER 88 - HN VAL 105 # SUP 1.65 Upper HN HIS+ 14 - HA GLN 16 5.40 10 0.11 0.46 * + +++ + + +++ # peak 643 # SUP 0.80 Upper HN LYS+ 81 - HG3 ARG+ 84 4.09 13 0.16 0.41 ++ +++++++ + *+ + # peak 718 # SUP 2.56 Upper HN LYS+ 81 - HA ALA 103 5.02 9 0.12 0.49 + + +*+ + ++ + # peak 721 # SUP 2.00 Upper QG2 ILE 29 - HN GLU- 45 4.61 17 0.37 0.97 +++++++*+ +++ +++++ # peak 750 # SUP 1.19 HN GLU- 45 - QG2 VAL 62 # SUP 1.01 HN GLU- 45 - HG12 ILE 68 # SUP 0.77 Upper HN SER 88 - HA ASN 89 5.50 6 0.07 0.36 ++ ++ +* # peak 772 # SUP 3.99 Upper HN THR 39 - HG LEU 43 4.76 11 0.18 0.51 ++++ * ++ + + ++ # peak 807 # SUP 0.75 Upper HA2 GLY 26 - HN ASP- 28 4.03 6 0.08 0.36 + + + * + + # peak 824 # SUP 1.58 HA1 GLY 26 - HN ASP- 28 # SUP 2.27 Upper HN THR 38 - QG1 VAL 40 5.23 9 0.13 0.35 + + +++ *+ ++ # peak 864 # SUP 1.42 Upper HN ASN 57 - HA1 GLY 58 5.13 8 0.13 0.47 ++ + +++ * + # peak 942 # SUP 3.01 Upper HN ILE 48 - HB3 LEU 67 4.62 8 0.13 0.49 + * + + + + + + # peak 950 # SUP 1.50 HZ2 TRP 51 - HG3 LYS+ 55 # SUP 0.75 Upper HA ALA 11 - HN GLY 92 4.08 6 0.09 0.40 + +* ++ + # peak 1017 # SUP 2.01 HA ASN 89 - HN GLY 92 # SUP 2.13 Upper HN GLY 71 - QG2 VAL 94 4.65 7 0.14 0.72 * + + + ++ + # peak 1074 # SUP 1.68 QD1 ILE 19 - HN GLY 71 # SUP 1.11 Upper HN ARG+ 53 - HB3 GLU- 54 4.43 17 0.25 0.59 ++++*+++++ + +++++ + # peak 1099 # SUP 2.32 Upper HN ARG+ 53 - HA LYS+ 55 5.50 10 0.20 0.73 + ++ + ++++ +* # peak 1101 # SUP 0.66 Angle PSI LEU 17 116.00 146.00 6 3.09 12.79 + +++ + * Angle PHI SER 41 281.00 301.00 8 3.81 12.35 + + + + * ++ + Angle PHI ALA 42 282.00 302.00 12 5.93 9.73 + + +++++*+ ++ + Angle PSI ALA 42 314.00 334.00 14 6.05 12.09 * ++++ ++++++ +++ Angle PSI LEU 43 314.00 338.00 9 5.33 16.91 * +++ ++ +++ Angle PHI LYS+ 44 263.00 301.00 13 8.37 18.00 +*+ +++ +++ +++ + Angle PHI VAL 47 286.00 306.00 13 6.97 20.75 + + +++++++++* + Angle PHI TRP 51 251.00 281.00 6 3.21 7.53 ++ +* ++ Angle PSI TRP 51 110.00 138.00 15 7.33 14.61 +++++ + *+++ +++++ Angle PHI ARG+ 53 285.00 305.00 6 3.60 15.85 + + + ++ * Angle PHI GLU- 54 256.00 286.00 6 3.71 14.71 + + + + *+ Angle PSI LYS+ 66 118.00 152.00 12 5.70 11.79 ++++ *++ ++ + + + Angle PHI LEU 67 223.00 259.00 11 6.04 14.29 + + +*++ + + + + + Angle PSI LEU 67 135.00 155.00 16 9.45 22.53 + +* +++ ++++++++++ Angle PHI ILE 68 227.00 253.00 18 10.71 28.65 + +* +++++++++++++++ Angle PSI ILE 68 110.00 146.00 6 3.46 11.48 + + * ++ + Angle PHI SER 69 218.00 274.00 6 3.20 8.76 + + + +* + Angle PSI LYS+ 72 116.00 150.00 12 8.54 35.94 ++++* +++ + + ++ Angle PHI VAL 73 244.00 278.00 10 6.87 28.42 ++ ++ + * +++ + Angle PSI SER 85 113.00 153.00 7 3.39 7.87 +++* + ++ Angle PHI LEU 90 254.00 298.00 7 3.93 10.97 + + +++ +* Angle PSI ALA 93 109.00 151.00 8 5.69 16.39 ++ ++ ++ + * Angle PHI VAL 94 245.00 279.00 9 5.59 18.38 *+ +++ + + + + Angle PSI VAL 94 119.00 147.00 7 5.38 23.30 * ++ + + + + Angle PHI THR 96 246.00 294.00 8 5.66 31.95 + * ++ + + ++ Angle PSI THR 96 116.00 146.00 20 15.44 27.98 +++++++++++++++++*++ Angle PHI MET 97 248.00 292.00 19 18.16 30.60 +++++ +++++++++++*++ Angle PSI MET 97 120.00 166.00 19 18.10 39.09 +++++*+++++++++++ ++ Angle PHI HIS+ 98 248.00 288.00 17 15.94 32.92 +++++*++++++++++ + Angle PSI HIS+ 98 121.00 149.00 20 28.84 48.51 +++++++++++++++++*++ Angle PHI VAL 99 242.00 268.00 20 28.21 41.85 +++++++++++++++++*++ Angle PSI VAL 99 121.00 143.00 17 10.56 25.60 ++++++++ +++*+++++ Angle PHI ILE 100 227.00 273.00 10 6.66 23.60 + + +* ++ ++ + + Angle PSI ILE 100 113.00 143.00 14 10.13 24.08 +++ ++ ++++ +++ * + Angle PSI ILE 101 107.00 131.00 9 6.00 30.14 + + ++ + + *+ + Angle PHI GLN 102 231.00 287.00 6 4.38 20.38 + + +* + + Angle PSI GLN 102 122.00 152.00 8 4.84 18.25 + * ++++++ 92 violated distance constraints. 37 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 4.87 +/- 0.85 A (3.99..7.86 A) Average heavy atom RMSD to mean : 5.46 +/- 0.84 A (4.63..8.41 A)