Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 42.35 172 0.0718 1.14 26 31.9 0.38 22 3.3730 15.17 2 42.86 179 0.0720 1.13 27 34.2 0.31 23 3.4542 14.22 3 43.97 174 0.0724 1.12 33 33.3 0.43 21 3.4511 16.54 4 44.07 187 0.0744 1.11 22 32.6 0.38 21 3.1298 11.99 5 44.40 175 0.0732 1.09 30 32.7 0.38 27 3.5703 12.16 6 44.63 176 0.0736 1.12 27 35.4 0.39 20 3.4497 13.71 7 45.38 189 0.0743 1.11 30 36.2 0.40 25 3.2943 14.06 8 45.61 182 0.0746 1.12 32 34.7 0.42 21 3.1815 16.38 9 45.63 187 0.0746 1.13 28 34.9 0.51 23 3.3510 15.05 10 45.64 185 0.0730 1.13 32 36.6 0.43 21 3.4016 14.40 11 45.97 191 0.0738 1.13 34 37.5 0.43 20 3.5407 14.67 12 45.97 190 0.0739 1.14 34 38.6 0.47 18 3.1681 13.75 13 46.36 181 0.0747 1.10 25 36.6 0.38 29 3.5825 17.16 14 46.51 176 0.0748 1.10 33 38.1 0.45 21 3.2420 13.63 15 46.73 178 0.0748 1.14 30 39.1 0.40 22 3.1746 14.44 16 46.90 178 0.0739 1.13 36 38.9 0.44 23 3.4428 13.67 17 47.02 178 0.0756 1.08 28 38.3 0.38 23 3.3863 14.08 18 47.39 181 0.0755 1.14 32 35.5 0.45 21 3.6064 19.61 19 47.63 188 0.0742 1.13 37 37.6 0.48 24 3.5950 17.48 20 47.86 187 0.0756 1.13 32 39.7 0.43 22 3.3605 13.79 Ave 45.64 182 0.0740 1.12 30 36.1 0.42 22 3.3878 14.80 +/- 1.49 6 0.0011 0.02 4 2.3 0.04 2 0.1476 1.79 Min 42.35 172 0.0718 1.08 22 31.9 0.31 18 3.1298 11.99 Max 47.86 191 0.0756 1.14 37 39.7 0.51 29 3.6064 19.61 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H LEU 17 - QD2 LEU 17 3.60 7 0.14 0.29 + ++ + + + * peak 96 Upper HA LEU 17 - QD1 LEU 17 3.69 12 0.14 0.24 ++ ++ ++ ++ ++* + peak 3082 Upper HB2 LEU 17 - HA3 GLY 78 4.09 15 0.39 0.63 ++ ++ +++++++ +*+ + peak 67 Upper QQD LEU 17 - H HIS 18 2.88 13 0.21 0.44 ++ ++ + ++ ++ ++* + peak 93 Upper QD1 LEU 17 - H HIS 18 3.97 13 0.40 0.67 ++ ++ + ++ ++ *++ + peak 3086 Upper QQD LEU 17 - H GLY 78 3.54 7 0.10 0.42 + + + + * + + peak 3085 Upper QD1 LEU 17 - HA3 GLY 78 3.41 7 0.26 0.77 + * + + + + + peak 3088 Upper QQD LEU 17 - QG2 THR 80 2.54 16 0.24 0.37 + ++*++++ ++++++ + + peak 89 Upper QQD LEU 17 - H SER 81 3.39 20 0.48 0.66 +++++++++*++++++++++ peak 2788 Upper QD2 LEU 17 - H HIS 18 3.97 7 0.22 0.70 + + + + + + * peak 93 Upper QD2 LEU 17 - H GLY 78 4.04 8 0.17 0.46 + +++ + * + + peak 2791 Upper QD2 LEU 17 - HA3 GLY 78 3.41 20 0.55 0.88 +++++++++++++*++++++ peak 527 Upper HE1 HIS 18 - HA SER 81 4.57 16 0.23 0.35 ++ +++ +++ ++ ++*+++ peak 808 Upper HE1 HIS 18 - QE LYS 114 3.61 19 0.35 0.49 ++ +++++++++++++*+++ peak 14 Upper HA ASN 19 - QQG VAL 20 3.45 19 0.33 0.51 +++++++*++++++++ +++ peak 115 Upper QQG VAL 20 - HA LYS 114 3.82 18 0.31 0.52 ++++++++++++* + ++++ peak 867 Upper QG2 VAL 20 - H PHE 21 3.30 18 0.32 0.47 +++++++ ++++++++*++ peak 3652 Upper HA PHE 21 - QG1 VAL 75 3.53 12 0.23 0.31 + + +++++ + + *++ peak 3779 Upper HB2 PHE 21 - QG2 THR 115 3.50 20 0.48 0.72 ++++*+++++++++++++++ peak 2644 Upper QD PHE 21 - QG2 ILE 63 3.90 7 0.18 0.32 ++ * ++ ++ peak 1679 Upper QD PHE 21 - HB VAL 71 4.13 18 0.33 0.55 ++++++++++++ ++*++ + peak 1766 Upper QD PHE 21 - QQG VAL 71 2.97 20 0.52 0.68 +*++++++++++++++++++ peak 3330 Upper QD PHE 21 - QD1 ILE 102 3.90 20 0.36 0.48 ++++++++*+++++++++++ peak 2348 Upper QE PHE 21 - QE TYR 23 4.29 8 0.20 0.68 ++ ++ + * ++ peak 745 Upper QE PHE 21 - QG2 ILE 63 3.80 20 0.53 1.05 ++++++++++++++*+++++ peak 1729 Upper QG2 VAL 22 - QD PHE 26 4.34 17 0.34 0.65 +++*++++++ +++ ++++ peak 3408 Upper QD PHE 26 - QE MET 35 3.99 7 0.18 0.37 ++ * + + + + peak 4388 Upper H GLN 27 - HG3 GLN 27 4.16 7 0.11 0.33 + + + + + * + peak 2564 Upper H GLN 27 - QB ASP 28 3.78 17 0.30 0.41 +++++++++++*++++ + peak 1628 Upper H GLN 27 - HB2 ASP 28 4.32 13 0.25 0.46 ++++++++ ++* + + peak 1628 Upper H GLN 27 - HB3 ASP 28 4.32 16 0.28 0.44 ++++++++ +++*+++ + peak 2322 Upper HA ASP 28 - QG PRO 29 3.40 20 0.39 0.45 ++++++++*+++++++++++ peak 2485 Upper HA ASP 28 - HG2 PRO 29 3.89 20 0.30 0.41 ++++++++*+++++++++++ peak 2485 Upper HA ASP 28 - HG3 PRO 29 3.89 20 0.43 0.45 ++++++++*+++++++++++ peak 2484 Upper HA ASP 28 - QD PHE 132 3.66 8 0.19 0.38 + + + + + ++* peak 1588 Upper HA PRO 29 - QG2 ILE 32 3.10 20 0.42 0.65 +++++*++++++++++++++ peak 1434 Upper HA PRO 29 - QD1 ILE 32 3.14 20 0.47 0.50 +++++*++++++++++++++ peak 1429 Upper QB PRO 29 - H ILE 32 3.95 20 0.48 0.54 +++++++++++++++++++* peak 3004 Upper HG2 PRO 29 - QD1 ILE 42 3.69 20 0.55 0.69 +++++++++++*++++++++ peak 2491 Upper HG3 PRO 29 - H ASP 30 3.77 15 0.25 0.30 ++ ++ +++++++ + +*+ peak 2483 Upper HA VAL 31 - H MET 35 4.28 19 0.38 0.59 ++++++++++++++++ ++* peak 2714 Upper HA VAL 31 - HZ2 TRP 135 4.28 10 0.19 0.47 + + + + ++ ++*+ peak 554 Upper HB VAL 31 - H ILE 32 3.79 12 0.21 0.34 ++ ++ +*+++ + ++ peak 2699 Upper QQG VAL 31 - HE3 TRP 135 4.59 11 0.19 0.47 + + +++ + + + * ++ peak 683 Upper H ILE 32 - QG2 ILE 32 3.22 20 0.54 0.55 +++++++++++++++*++++ peak 1435 Upper HB ILE 32 - QD1 ILE 32 2.87 20 0.28 0.34 +++++++*++++++++++++ peak 3770 Upper QG2 ILE 32 - H ASN 33 3.22 19 0.23 0.34 +++++++ +++++++*++++ peak 1432 Upper QG2 ILE 32 - H VAL 34 4.15 20 0.38 0.42 ++*+++++++++++++++++ peak 3774 Upper QD1 ILE 32 - H ASN 33 3.99 20 0.28 0.52 +++++++*++++++++++++ peak 4204 Upper QD1 ILE 32 - H LEU 36 4.21 12 0.22 0.33 + * + ++++++ + ++ peak 4203 Upper H ASN 33 - HB3 ASN 33 3.24 17 0.25 0.32 +*+++++++++++++ ++ peak 188 Upper HA ASN 33 - H VAL 34 3.22 20 0.26 0.27 +++++++*++++++++++++ peak 185 Upper HB2 ASN 33 - QG1 VAL 34 5.24 20 0.39 0.53 +++++++++*++++++++++ peak 2519 Upper H VAL 34 - QG1 VAL 34 3.33 20 0.48 0.49 +++++++++++++++++++* peak 1462 Upper QG1 VAL 34 - H MET 35 3.56 11 0.24 0.40 + + ++*+ ++ +++ peak 1468 Upper H MET 35 - QG MET 35 3.32 15 0.35 0.61 ++ ++*++ + +++++++ peak 202 Upper HA MET 35 - QG MET 35 2.99 8 0.11 0.29 * ++ ++++ + peak 2427 Upper HA MET 35 - QE MET 35 4.09 8 0.16 0.44 ++++ + +* + peak 2894 Upper QE MET 35 - H ALA 89 4.24 16 0.26 0.40 ++ ++ +++*++ + +++++ peak 4330 Upper H ASP 37 - HB3 ASP 37 3.63 13 0.17 0.24 ++ ++ + +++ +++*+ peak 3664 Upper HA ASP 37 - H ARG 38 3.05 8 0.27 0.52 + + *+ + + ++ peak 1415 Upper QB ASP 37 - H ARG 38 3.29 10 0.13 0.25 + ++ + +++ + *+ peak 233 Upper QG2 THR 39 - HD3 PRO 40 3.25 20 0.57 0.72 ++++++++++++++++*+++ peak 3172 Upper HD3 PRO 40 - QD1 ILE 42 3.83 20 0.35 0.49 +++++++++++*++++++++ peak 3266 Upper H ILE 42 - QG2 ILE 42 3.47 20 0.29 0.30 +++++++++++*++++++++ peak 3271 Upper H ILE 42 - QQG VAL 43 3.76 20 0.31 0.37 ++++++++++++++++*+++ peak 2960 Upper HA ILE 42 - HB VAL 75 3.84 20 0.48 0.69 ++++++++++++++++*+++ peak 2836 Upper HA ILE 42 - QQG VAL 75 3.43 20 0.44 0.51 ++++++++++++++++*+++ peak 2793 Upper HB ILE 42 - H VAL 43 3.71 20 0.27 0.31 ++++++++++++++++*+++ peak 273 Upper QG2 ILE 42 - HA SER 44 3.69 20 0.61 0.66 +++++++++++++++++++* peak 3756 Upper QG2 ILE 42 - HA LEU 76 3.50 17 0.24 0.30 ++++ +++ ++*++++ +++ peak 3754 Upper HG12 ILE 42 - H VAL 43 4.31 9 0.20 0.27 ++ + + + + ++* peak 3628 Upper QG1 ILE 42 - H VAL 43 3.56 20 0.33 0.39 +++++++++++*++++++++ peak 2140 Upper QD1 ILE 42 - H VAL 43 3.90 20 1.12 1.14 *+++++++++++++++++++ peak 3258 Upper H VAL 43 - HB VAL 43 3.03 20 0.81 0.84 +++++++++++++++++++* peak 1506 Upper HB VAL 43 - H VAL 75 3.86 20 0.82 0.90 ++++*+++++++++++++++ peak 2552 Upper QQG VAL 43 - H SER 44 2.98 20 0.33 0.35 +++++++++++++++*++++ peak 2945 Upper QG1 VAL 43 - H VAL 75 3.89 20 0.88 1.01 ++++*+++++++++++++++ peak 2946 Upper QQG VAL 43 - H ASP 106 4.90 20 0.53 0.61 ++++*+++++++++++++++ peak 455 Upper HB2 SER 44 - H ALA 45 3.73 7 0.18 0.27 ++++ + + * peak 4578 Upper HA ALA 45 - QD1 ILE 102 3.38 16 0.26 0.39 +++ +++++ +++ ++++* peak 1961 Upper HA ALA 45 - HB3 GLU 105 4.43 10 0.20 0.31 ++++ ++ ++* + peak 4434 Upper H THR 46 - HB THR 46 2.92 20 0.55 0.60 ++++++++++*+++++++++ peak 3541 Upper H THR 46 - QG2 THR 46 3.27 11 0.21 0.33 *+ ++ ++++ + + + peak 3338 Upper H THR 46 - QD PRO 48 3.83 20 0.62 0.67 ++++++*+++++++++++++ peak 308 Upper H THR 46 - HB VAL 103 3.36 6 0.19 0.28 + * ++ ++ peak 3511 Upper HB THR 46 - HB VAL 103 3.18 7 0.17 0.24 * ++ ++ + + peak 3539 Upper HB THR 46 - QQG VAL 103 3.24 20 0.34 0.51 +++++++*++++++++++++ peak 3043 Upper QG2 THR 46 - H LEU 47 2.77 20 0.57 0.71 ++++++++++++++++*+++ peak 3337 Upper QG2 THR 46 - H ASP 106 5.50 20 0.70 0.77 +++++++++++*++++++++ peak 1988 Upper H LEU 47 - QD2 LEU 47 4.11 20 0.34 0.37 ++*+++++++++++++++++ peak 3255 Upper HG LEU 47 - QE PHE 50 4.38 16 0.34 0.56 +++*+++++ +++ +++ + peak 2930 Upper QD1 LEU 47 - QD PHE 50 3.25 8 0.12 0.31 + +++ * + + + peak 1301 Upper QQD LEU 47 - H VAL 71 3.92 7 0.18 0.25 * + +++ ++ peak 1323 Upper QQD LEU 47 - QQG VAL 71 2.80 10 0.18 0.40 * ++ + + + + +++ peak 1767 Upper QQD LEU 47 - HA VAL 100 3.54 20 0.59 0.75 +++++++*++++++++++++ peak 2171 Upper HB2 PRO 48 - HA GLU 70 3.92 20 0.53 0.61 ++++++++*+++++++++++ peak 4406 Upper HB3 PRO 48 - HA GLU 70 3.92 12 0.20 0.32 +++++++++ * + + peak 1561 Upper HD3 PRO 48 - QG2 ILE 102 3.93 16 0.21 0.27 +++++++++++*+++ + peak 730 Upper H PHE 50 - HA PRO 65 4.10 20 0.46 0.77 +++++++++++++++++*++ peak 370 Upper HB2 PHE 50 - QD1 ILE 63 4.06 16 0.31 0.68 ++ +++ ++++++*++ ++ peak 1737 Upper QD PHE 50 - HB ILE 63 3.98 12 0.20 0.38 ++ ++++ + + + +*+ peak 17 Upper QD PHE 50 - QG1 ILE 63 4.01 7 0.16 0.30 + + + + + *+ peak 172 Upper QD PHE 50 - HB VAL 71 4.15 18 0.27 0.44 +++*+++++++++ +++ ++ peak 3633 Upper QE PHE 50 - HG2 PRO 65 4.06 18 0.42 0.75 ++++*+ ++++++++ ++++ peak 4559 Upper QE PHE 50 - HG2 MET 117 4.41 8 0.21 0.52 +++ * +++ + peak 914 Upper QE PHE 50 - QG MET 117 3.80 8 0.12 0.32 +*++ + + + + peak 914 Upper H GLN 51 - HB2 SER 66 3.87 19 0.33 0.52 ++++ ++++*++++++++++ peak 1828 Upper H GLN 51 - HB3 SER 66 3.87 14 0.26 0.39 + + +++* +++ +++++ peak 2167 Upper HB2 GLN 51 - QD PHE 53 4.00 17 0.50 0.76 +++ ++++++ +*+++ +++ peak 4227 Upper QB GLN 51 - QQG VAL 71 3.32 10 0.21 0.40 + +++ ++ + + +* peak 3645 Upper HG2 GLN 51 - H ARG 52 3.69 10 0.15 0.34 ++++ ++ + *+ + peak 3750 Upper QG GLN 51 - QQG VAL 64 2.96 14 0.23 0.39 ++ +++ +* ++ ++ +++ peak 1753 Upper H ARG 52 - QD1 ILE 63 3.78 14 0.24 0.50 +++ ++ *++++ + +++ peak 1744 Upper HA ARG 52 - H VAL 64 4.16 6 0.11 0.29 ++ + + +* peak 4429 Upper QB ARG 52 - H CYS 62 5.34 9 0.20 0.53 ++ + ++* + ++ peak 930 Upper H PHE 53 - QQG VAL 71 4.30 19 0.35 0.52 ++++++++ +++*+++++++ peak 3648 Upper H ARG 54 - QD ARG 54 4.03 6 0.13 0.49 ++ ++ + * peak 1601 Upper HG LEU 59 - QE TYR 95 4.72 7 0.14 0.32 * + + ++ + + peak 512 Upper HG LEU 59 - QB MET 126 4.06 7 0.13 0.33 + * + + ++ + peak 3828 Upper H ILE 63 - QD1 ILE 63 3.80 13 0.23 0.35 ++ +++ * +++ +++ + peak 1742 Upper HB ILE 63 - H VAL 64 3.65 19 0.31 0.47 +*++++ +++++++++++++ peak 1654 Upper QG2 ILE 63 - QG2 THR 115 2.82 20 0.44 0.55 +++++*++++++++++++++ peak 1696 Upper QG2 ILE 63 - H TYR 116 4.68 20 0.48 0.69 +++*++++++++++++++++ peak 4595 Upper HG13 ILE 63 - HA MET 117 4.31 9 0.20 0.31 + * + + ++ + ++ peak 4436 Upper HA VAL 64 - HG2 MET 117 4.21 8 0.16 0.50 ++++ * + + + peak 912 Upper HB3 PRO 65 - H SER 66 4.04 9 0.17 0.29 + + ++++ *++ peak 4075 Upper HD2 PRO 65 - QE MET 117 4.35 7 0.17 0.48 *+ + + + + + peak 4356 Upper HA2 GLY 69 - H GLU 70 3.20 7 0.13 0.37 ++ + +*++ peak 429 Upper H VAL 71 - QG1 VAL 71 3.32 20 0.48 0.55 ++++++++++++++++++*+ peak 2973 Upper H VAL 75 - QG1 VAL 75 3.49 20 0.23 0.26 +++++++++++++++++*++ peak 501 Upper HB2 LEU 76 - H MET 77 4.14 17 0.37 0.46 ++++++++* ++++++ ++ peak 2538 Upper QQD LEU 76 - H MET 77 3.48 6 0.13 0.40 + + * ++ + peak 2790 Upper QQG VAL 79 - HG LEU 87 2.75 18 0.30 0.52 ++++++*++++ +++++++ peak 1818 Upper QG2 VAL 79 - H THR 80 3.54 19 0.36 0.69 ++++++*+++++++++ +++ peak 2969 Upper QG2 THR 80 - H SER 81 3.52 12 0.21 0.31 + ++ + + +++++* + peak 4528 Upper HA SER 81 - QD2 LEU 84 4.00 7 0.09 0.30 +* + + + + + peak 3885 Upper HA SER 81 - H GLU 85 4.07 19 0.32 0.47 ++++ ++++++++*++++++ peak 3887 Upper H GLU 83 - QB ASN 86 4.06 19 0.37 0.47 +++++*++++++++ +++++ peak 1852 Upper H LEU 84 - QD2 LEU 84 3.94 8 0.15 0.29 + + +* ++++ peak 2325 Upper QQD LEU 84 - H ASN 86 4.58 20 0.44 0.53 ++++++++++*+++++++++ peak 2328 Upper HA GLU 85 - QB ASP 88 3.37 18 0.26 0.41 ++++ +++ +++++*+++++ peak 612 Upper QB ASN 86 - QB ALA 89 3.40 17 0.27 0.41 ++++ ++ + ++*+++++++ peak 1864 Upper HB2 ASN 86 - QB ALA 89 3.97 17 0.38 0.50 *+++ ++ + ++++++++++ peak 1864 Upper QB ASN 86 - HB VAL 90 3.84 20 0.32 0.62 +++++++*++++++++++++ peak 1866 Upper H LEU 87 - HG LEU 87 3.69 9 0.20 0.28 + + ++ + ++*+ peak 1819 Upper QD2 LEU 87 - QE TYR 116 3.71 17 0.34 0.59 ++ +++++++ + ++++*++ peak 4041 Upper QB ALA 89 - HB VAL 90 3.82 14 0.22 0.30 +*++ ++ ++ +++++ + peak 3529 Upper QG2 VAL 90 - H GLU 91 4.01 7 0.17 0.23 + + * + + ++ peak 1841 Upper H GLU 96 - QG2 ILE 119 4.61 19 0.32 0.49 +++*+++++ ++++++++++ peak 4397 Upper H VAL 98 - QE MET 117 4.03 20 0.47 0.59 +++++++++++++++++*++ peak 4352 Upper HA VAL 98 - QE MET 117 3.97 19 0.30 0.41 ++++++++ +++*+++++++ peak 4355 Upper QG1 VAL 98 - H THR 99 3.21 20 0.54 0.62 ++++++++++*+++++++++ peak 2501 Upper QG1 VAL 98 - H THR 115 4.85 17 0.33 0.57 +++ ++++++++++++*+ peak 552 Upper QG1 VAL 98 - HG2 MET 117 3.69 9 0.17 0.44 ++ ++ ++* ++ peak 915 Upper QG2 VAL 98 - HG2 MET 117 3.69 12 0.29 0.65 ++ *+ ++++ ++ ++ peak 3399 Upper H THR 99 - HB THR 99 2.86 20 0.29 0.31 ++++++*+++++++++++++ peak 2614 Upper H THR 99 - QG2 THR 99 3.30 20 0.37 0.41 +++++++++++++++++*++ peak 2602 Upper H THR 99 - QE MET 117 4.36 9 0.18 0.34 ++ *+ ++ ++ + peak 4351 Upper QG1 VAL 100 - H GLY 101 3.40 20 0.34 0.41 +++++*++++++++++++++ peak 2476 Upper QQG VAL 100 - QQG VAL 113 2.46 20 0.31 0.43 ++++++++++++++++*+++ peak 2470 Upper QG1 VAL 100 - HB THR 115 4.50 10 0.18 0.36 + + ++ + + + *++ peak 2472 Upper H GLY 101 - QG2 ILE 102 4.07 10 0.18 0.24 ++ ++ + *+ + ++ peak 3951 Upper HA3 GLY 101 - H VAL 113 4.57 9 0.17 0.26 * + + ++++ ++ peak 716 Upper QG2 ILE 102 - QD1 ILE 102 2.68 20 0.41 0.46 ++++*+++++++++++++++ peak 727 Upper QG2 ILE 102 - H VAL 103 3.32 6 0.19 0.24 +* + + + + peak 732 Upper QG2 ILE 102 - QB MET 111 4.31 20 0.53 0.71 ++++++++++*+++++++++ peak 827 Upper QG2 ILE 102 - HA ALA 112 4.24 20 0.27 0.38 ++++*+++++++++++++++ peak 3417 Upper QD1 ILE 102 - HG2 MET 111 3.41 8 0.18 0.48 + + + ++ * ++ peak 3256 Upper QD1 ILE 102 - HG3 MET 111 3.41 8 0.12 0.34 + * + ++ + ++ peak 3789 Upper QD1 ILE 102 - HA ALA 112 4.02 20 0.39 0.49 +++++++++++*++++++++ peak 853 Upper QD1 ILE 102 - H VAL 113 4.33 10 0.20 0.28 ++ ++++ * + ++ peak 2349 Upper QQG VAL 103 - H SER 108 3.53 20 0.70 0.82 +++++++++++++++*++++ peak 3038 Upper QQG VAL 103 - QB SER 108 2.85 20 0.45 0.61 +++++++++++++++*++++ peak 4033 Upper QQG VAL 103 - QE LYS 110 3.22 8 0.18 0.24 + +++++ +* peak 3228 Upper H GLU 105 - HB3 GLU 105 3.18 20 0.25 0.27 ++++++++++++*+++++++ peak 760 Upper H ASN 107 - HD22 ASN 107 5.50 6 0.10 0.39 *+ + +++ peak 1770 Upper H ASN 107 - H SER 108 3.77 20 0.43 0.51 ++++*+++++++++++++++ peak 603 Upper HB3 ASN 107 - HD22 ASN 107 3.80 12 0.17 0.28 + *++ +++++ ++ + peak 783 Upper H GLU 109 - HB3 GLU 109 3.27 10 0.16 0.33 +* ++ ++ +++ + peak 4149 Upper H GLU 109 - QG GLU 109 3.76 7 0.10 0.25 ++ ++ ++ * peak 241 Upper HB2 GLU 109 - H LYS 110 3.52 20 0.49 0.63 +*++++++++++++++++++ peak 4151 Upper HB3 GLU 109 - H LYS 110 3.52 10 0.20 0.60 ++ ++ ++ *++ + peak 4152 Upper H LYS 110 - QD LYS 110 3.39 16 0.28 0.43 ++ + +++*+++++++++ peak 3728 Upper HB2 LYS 110 - H MET 111 3.64 13 0.25 0.43 +++++ + +++ *++ + peak 4444 Upper QG LYS 110 - H MET 111 4.02 15 0.24 0.36 +++++++ ++++ *++ + peak 3717 Upper H MET 111 - HG2 MET 111 3.84 20 0.58 0.74 ++++*+++++++++++++++ peak 3388 Upper H MET 111 - HG3 MET 111 3.84 14 0.55 0.82 +++ +++ ++++* +++ peak 847 Upper QB MET 111 - H ALA 112 3.07 12 0.16 0.30 ++* + + ++++ +++ peak 836 Upper HB2 MET 111 - H ALA 112 3.51 12 0.28 0.53 ++ * + +++ + ++ ++ peak 824 Upper HB3 MET 111 - H ALA 112 3.51 12 0.18 0.36 ++* + + ++++ +++ peak 836 Upper HG3 MET 111 - H ALA 112 3.80 8 0.23 0.64 + + + ++ * ++ peak 848 Upper HA LYS 114 - QE LYS 114 4.33 17 0.30 0.43 ++++++ +++ ++++*++ + peak 3985 Upper QD LYS 114 - H THR 115 4.38 6 0.20 0.58 + + + + * + peak 4496 Upper H MET 117 - QG MET 117 3.67 11 0.21 0.42 ++ ++ ++* ++ ++ peak 3397 Upper H ILE 119 - QG2 ILE 119 3.51 20 0.25 0.27 +++*++++++++++++++++ peak 2011 Upper H LYS 121 - QB ALA 122 4.10 20 0.51 0.56 +++++++*++++++++++++ peak 3292 Upper HA LYS 121 - QE MET 126 3.05 8 0.18 0.37 + +* ++ + ++ peak 4393 Upper H MET 126 - QE MET 126 3.28 9 0.15 0.46 + ++* +++ + + peak 4371 Upper HA MET 126 - QE MET 126 3.72 20 0.43 0.65 ++++++++++++++++++*+ peak 4391 Upper HZ3 TRP 130 - QD PHE 132 3.71 7 0.14 0.39 ++ + + +* + peak 153 Upper H GLU 134 - QG GLU 134 3.68 7 0.15 0.36 * + + ++ + + peak 2732 Upper HA ARG 137 - HG3 ARG 137 3.36 16 0.26 0.35 ++ ++++++++*+ ++++ peak 1012 Upper HA LEU 138 - QD1 LEU 138 3.51 15 0.31 0.51 ++++ ++ ++++ ++++* peak 3153 Upper QD1 LEU 138 - H HIS 139 4.02 15 0.27 0.52 ++++ ++ ++++ ++++* peak 3155 Upper QD2 LEU 138 - H HIS 139 4.02 17 0.22 0.42 ++++*++ +++++ +++++ peak 3159 Upper QE LYS 141 - HA ILE 144 3.61 20 0.60 0.69 ++++++++++*+++++++++ peak 2844 Upper H ILE 144 - QG1 ILE 144 3.83 11 0.20 0.22 ++++ + + + + ++* peak 2108 Upper HA ILE 144 - QG2 ILE 144 2.93 16 0.21 0.22 ++++ +++++++ + +*++ peak 2093 Upper HB ILE 144 - H GLU 145 3.47 16 0.23 0.27 ++++ +++++ + +++*++ peak 3136 Upper QG1 ILE 144 - HA LYS 148 3.91 20 0.45 0.64 ++++++++++++*+++++++ peak 4084 Upper QG GLU 145 - H LYS 148 3.97 20 0.54 0.59 ++++++++++++*+++++++ peak 1101 Upper HG2 GLU 145 - H LYS 149 4.06 17 0.24 0.42 +++++++ ++++*+ + +++ peak 4306 Upper H THR 146 - QG2 THR 146 3.32 19 0.29 0.44 ++++++++++++ ++++++* peak 3306 Upper H LYS 148 - QG LYS 148 3.67 12 0.16 0.27 +++ + ++ + ++ ++* peak 2451 Upper H ILE 150 - QG2 ILE 150 3.36 20 0.36 0.37 ++++++++++++++++++*+ peak 2888 Upper H ILE 150 - HG12 ILE 150 3.55 9 0.21 0.39 + + ++ + +++ * peak 2428 Upper HA ILE 150 - QD1 ILE 150 3.42 20 0.37 0.38 ++++++++++*+++++++++ peak 4172 Upper QD LYS 154 - H LYS 155 3.73 14 0.27 0.51 ++ + + ++++++++ *+ peak 4378 VdW CG GLN 16 - C GLN 16 2.90 8 0.10 0.24 + *+ + + ++ + VdW HG LEU 17 - CA GLY 78 2.60 6 0.09 0.29 + + + * + + VdW HG LEU 17 - HA2 GLY 78 2.00 7 0.13 0.43 + + + * + + + VdW CD1 LEU 17 - HA2 GLY 78 2.60 12 0.18 0.29 ++ ++ ++ +* +++ + VdW HA VAL 20 - O LYS 114 2.30 16 0.22 0.31 +*+++ + ++++++++ ++ VdW HE1 PHE 21 - CG1 VAL 71 2.60 6 0.08 0.27 ++ + * + + VdW HE2 PHE 21 - CG1 VAL 71 2.60 12 0.15 0.28 + + +++ ++ + +*++ VdW HA ASP 28 - CD PRO 29 2.60 20 0.30 0.31 ++*+++++++++++++++++ VdW CA ILE 32 - CD1 ILE 32 3.00 19 0.25 0.27 +*+++++ ++++++++++++ VdW HA ILE 32 - CD1 ILE 32 2.60 17 0.22 0.25 *++++ + +++++++ ++++ VdW O ASN 33 - CA ASP 37 2.90 8 0.20 0.24 + ++ + + + + * VdW HA THR 39 - CD PRO 40 2.60 20 0.28 0.29 ++++++*+++++++++++++ VdW HA ILE 42 - O VAL 75 2.30 18 0.27 0.37 ++++++*++ ++++++++ + VdW CG2 ILE 42 - HB3 LYS 74 2.60 15 0.21 0.27 ++++ +++ +++ *++++ VdW O VAL 43 - N VAL 75 2.75 20 0.26 0.30 +++++++++*++++++++++ VdW HA ALA 45 - H GLU 105 1.95 13 0.21 0.29 + + ++++++ + + *++ VdW OG1 THR 46 - O VAL 103 2.60 20 0.25 0.30 +++++++++++++*++++++ VdW HA PHE 50 - CD1 PHE 50 2.60 7 0.13 0.33 ++ + * +++ VdW HA PHE 50 - HD1 PHE 50 2.00 7 0.16 0.47 ++ + * +++ VdW HD1 PHE 50 - HA PRO 65 2.00 7 0.13 0.34 + ++ + * ++ VdW HG2 ARG 54 - C ARG 54 2.50 6 0.13 0.45 + + + + * + VdW HB3 TYR 60 - HD2 PRO 61 2.00 7 0.17 0.38 + * ++ +++ VdW CG MET 77 - C MET 77 2.90 6 0.14 0.24 + + * +++ VdW CG1 VAL 79 - C VAL 79 2.90 9 0.18 0.25 + ++ ++ *+++ VdW CG1 VAL 90 - C VAL 90 2.90 20 0.27 0.30 ++++*+++++++++++++++ VdW O ARG 104 - O ASN 107 2.60 17 0.30 0.38 ++ +*++++++ +++++++ VdW CG MET 111 - N ALA 112 3.05 8 0.13 0.24 + + +++* + + VdW HG2 MET 117 - N TRP 118 2.45 10 0.16 0.43 ++ + *++ ++ ++ VdW O ASN 120 - C LYS 121 2.80 17 0.28 0.40 +++ ++++++++ +*++ ++ VdW HA ASP 123 - CD PRO 124 2.60 19 0.27 0.31 +++++++++++ +++++*++ VdW CG PHE 143 - C PHE 143 2.90 8 0.14 0.21 +++ +* + + + VdW CG2 ILE 144 - C ILE 144 2.90 18 0.22 0.27 ++++++++++++*+++ ++ VdW CG2 THR 146 - C THR 146 2.90 16 0.25 0.31 + +++++++ ++*+++++ Angle PSI LEU 17 123.00 153.00 19 9.88 14.67 ++++++ +++*+++++++++ Angle PHI HIS 18 -140.00 -116.00 8 5.15 13.38 ++ + + * +++ Angle PHI ASP 30 -76.00 -56.00 17 6.02 7.77 ++ ++++++++++++ +*+ Angle PHI VAL 34 -81.00 -61.00 20 11.49 13.67 +++++++++++++++*++++ Angle PSI MET 35 -35.00 -15.00 6 4.48 8.58 + *+ + ++ Angle PSI THR 39 120.00 150.00 20 12.40 19.61 +++++++++++++++++*++ Angle PHI ILE 42 -128.00 -98.00 12 5.67 7.74 ++ ++ + + * ++ ++ + Angle PHI VAL 43 -130.00 -110.00 20 12.14 14.44 ++++++++++++++*+++++ Angle PSI LEU 47 94.00 144.00 20 12.22 15.97 ++++++++++++++++++*+ Angle PSI CYS 62 148.00 170.00 17 7.18 12.15 +++++ ++++++*++ ++ + Angle PHI ILE 63 -151.00 -129.00 13 6.15 11.80 +++ + ++ + *++ ++ + Angle PHI VAL 71 -144.00 -114.00 12 5.49 7.39 *++ +++++ + ++ + Angle PSI VAL 71 120.00 142.00 7 4.22 10.06 + + + + *+ + Angle PSI LEU 76 104.00 128.00 12 5.54 10.77 ++ ++ + + ++ ++* + Angle PSI GLU 85 -50.00 -30.00 19 6.47 7.84 ++++ +++++++++++++*+ Angle PHI SER 108 -88.00 -50.00 13 7.40 14.08 + +++ ++ +++*+++ Angle PHI ALA 112 -119.00 -87.00 7 3.55 10.02 + * + ++ + + Angle PSI TYR 116 109.00 139.00 11 5.11 9.34 ++ + * ++ + ++ ++ Angle PHI TRP 118 -129.00 -69.00 20 11.50 14.96 *+++++++++++++++++++ Angle PSI ASN 120 -9.00 11.00 19 7.98 10.09 +*+++++++ ++++++++++ Angle PSI LYS 141 -52.00 -32.00 9 4.18 5.96 +++ + + *++ + Angle PSI PHE 143 -53.00 -33.00 18 8.95 13.97 +++ +++ ++*+++++++++ Angle PHI ILE 144 -73.00 -53.00 15 6.11 9.52 +++ +++ ++*+++ + ++ Angle PHI THR 146 -80.00 -60.00 20 7.82 8.82 +++++++++++++++++++* Angle PSI PHE 147 -51.00 -31.00 20 6.93 7.65 ++++*+++++++++++++++ 219 violated distance constraints. 25 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.61 +/- 0.12 A (0.38..0.85 A; 20 structures) Average heavy atom RMSD to mean : 1.15 +/- 0.16 A (0.93..1.54 A; 20 structures)