USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 0 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 43 GLN : amide:sc= -5.32! C(o=-5.3!,f=-5.6!) USER MOD Set 1.2: A 44 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 33 CYS SG : rot 13:sc= -30.7! USER MOD Set 2.2: A 42 CYS SG : rot 9:sc= -21.5! USER MOD Single : A 1 ASN : amide:sc= 0 X(o=0,f=-0.044) USER MOD Single : A 1 ASN N :NH3+ -120:sc=0.000103 (180deg=-0.533) USER MOD Single : A 2 SER OG : rot 34:sc= 0.0846 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 3:sc= -0.208 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.601 X(o=-0.6,f=-0.86) USER MOD Single : A 21 MET CE :methyl 149:sc= -0.0982 (180deg=-1.29) USER MOD Single : A 22 HIS : no HE2:sc= -14.3! C(o=-14!,f=-12!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 179:sc= -0.273 USER MOD Single : A 29 TYR OH : rot 180:sc= -1.33 USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.0398 USER MOD Single : A 32 ASN : amide:sc= -4.71! C(o=-4.7!,f=-6.3!) USER MOD Single : A 37 TYR OH : rot 180:sc= 0.178 USER MOD Single : A 38 SER OG : rot -20:sc= 0.606 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -2.134 15.643 1.497 1.00 0.00 N ATOM 2 CA ASN A 1 -3.182 15.039 2.301 1.00 0.00 C ATOM 3 C ASN A 1 -3.680 13.767 1.611 1.00 0.00 C ATOM 4 O ASN A 1 -3.939 13.770 0.407 1.00 0.00 O ATOM 5 CB ASN A 1 -4.372 15.988 2.459 1.00 0.00 C ATOM 6 CG ASN A 1 -3.997 17.200 3.313 1.00 0.00 C ATOM 7 OD1 ASN A 1 -3.420 18.168 2.845 1.00 0.00 O ATOM 8 ND2 ASN A 1 -4.353 17.094 4.590 1.00 0.00 N ATOM 0 H1 ASN A 1 -1.256 15.693 2.052 1.00 0.00 H new ATOM 0 H2 ASN A 1 -1.974 15.067 0.646 1.00 0.00 H new ATOM 0 H3 ASN A 1 -2.421 16.602 1.216 1.00 0.00 H new ATOM 0 HA ASN A 1 -2.766 14.816 3.283 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -4.709 16.321 1.477 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -5.206 15.458 2.920 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -4.145 17.851 5.242 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -4.834 16.256 4.918 1.00 0.00 H new ATOM 9 N SER A 2 -3.801 12.710 2.400 1.00 0.00 N ATOM 10 CA SER A 2 -4.263 11.435 1.881 1.00 0.00 C ATOM 11 C SER A 2 -5.787 11.450 1.737 1.00 0.00 C ATOM 12 O SER A 2 -6.498 11.809 2.673 1.00 0.00 O ATOM 13 CB SER A 2 -3.826 10.280 2.783 1.00 0.00 C ATOM 14 OG SER A 2 -4.378 10.388 4.093 1.00 0.00 O ATOM 0 H SER A 2 -3.586 12.711 3.397 1.00 0.00 H new ATOM 0 HA SER A 2 -3.813 11.283 0.900 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.134 9.335 2.336 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.738 10.262 2.848 1.00 0.00 H new ATOM 0 HG SER A 2 -5.270 10.791 4.040 1.00 0.00 H new ATOM 15 N TYR A 3 -6.241 11.056 0.557 1.00 0.00 N ATOM 16 CA TYR A 3 -7.667 11.017 0.278 1.00 0.00 C ATOM 17 C TYR A 3 -8.075 9.672 -0.321 1.00 0.00 C ATOM 18 O TYR A 3 -7.341 9.100 -1.126 1.00 0.00 O ATOM 19 CB TYR A 3 -7.924 12.120 -0.750 1.00 0.00 C ATOM 20 CG TYR A 3 -9.301 12.042 -1.414 1.00 0.00 C ATOM 21 CD1 TYR A 3 -10.382 12.685 -0.843 1.00 0.00 C ATOM 22 CD2 TYR A 3 -9.463 11.329 -2.585 1.00 0.00 C ATOM 23 CE1 TYR A 3 -11.675 12.612 -1.469 1.00 0.00 C ATOM 24 CE2 TYR A 3 -10.757 11.255 -3.210 1.00 0.00 C ATOM 25 CZ TYR A 3 -11.800 11.901 -2.620 1.00 0.00 C ATOM 26 OH TYR A 3 -13.024 11.830 -3.211 1.00 0.00 O ATOM 0 H TYR A 3 -5.647 10.761 -0.218 1.00 0.00 H new ATOM 0 HA TYR A 3 -8.241 11.156 1.194 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.822 13.089 -0.262 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.156 12.069 -1.522 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -10.256 13.243 0.073 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -8.618 10.826 -3.032 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -12.528 13.111 -1.034 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.897 10.700 -4.126 1.00 0.00 H new ATOM 0 HH TYR A 3 -12.963 11.290 -4.026 1.00 0.00 H new ATOM 27 N PRO A 4 -9.272 9.190 0.106 1.00 0.00 N ATOM 28 CA PRO A 4 -9.785 7.921 -0.380 1.00 0.00 C ATOM 29 C PRO A 4 -10.311 8.053 -1.811 1.00 0.00 C ATOM 30 O PRO A 4 -11.207 8.852 -2.077 1.00 0.00 O ATOM 31 CB PRO A 4 -10.866 7.527 0.614 1.00 0.00 C ATOM 32 CG PRO A 4 -11.239 8.803 1.352 1.00 0.00 C ATOM 33 CD PRO A 4 -10.167 9.839 1.059 1.00 0.00 C ATOM 0 HA PRO A 4 -9.015 7.152 -0.438 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -11.731 7.104 0.103 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.502 6.768 1.306 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.216 9.161 1.026 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -11.309 8.618 2.424 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.599 10.748 0.640 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -9.637 10.127 1.967 1.00 0.00 H new ATOM 34 N GLY A 5 -9.726 7.259 -2.698 1.00 0.00 N ATOM 35 CA GLY A 5 -10.124 7.277 -4.096 1.00 0.00 C ATOM 36 C GLY A 5 -9.540 6.080 -4.846 1.00 0.00 C ATOM 37 O GLY A 5 -8.438 5.626 -4.539 1.00 0.00 O ATOM 0 H GLY A 5 -8.980 6.600 -2.475 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -11.211 7.261 -4.169 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -9.787 8.203 -4.562 1.00 0.00 H new ATOM 38 N CYS A 6 -10.306 5.600 -5.817 1.00 0.00 N ATOM 39 CA CYS A 6 -9.878 4.464 -6.614 1.00 0.00 C ATOM 40 C CYS A 6 -10.630 4.501 -7.946 1.00 0.00 C ATOM 41 O CYS A 6 -11.599 3.768 -8.136 1.00 0.00 O ATOM 42 CB CYS A 6 -10.092 3.140 -5.874 1.00 0.00 C ATOM 43 SG CYS A 6 -9.912 3.241 -4.056 1.00 0.00 S ATOM 0 H CYS A 6 -11.219 5.978 -6.068 1.00 0.00 H new ATOM 0 HA CYS A 6 -8.806 4.531 -6.801 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -11.089 2.767 -6.106 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -9.381 2.407 -6.256 1.00 0.00 H new ATOM 44 N PRO A 7 -10.142 5.385 -8.857 1.00 0.00 N ATOM 45 CA PRO A 7 -10.757 5.527 -10.165 1.00 0.00 C ATOM 46 C PRO A 7 -10.402 4.346 -11.069 1.00 0.00 C ATOM 47 O PRO A 7 -9.717 3.418 -10.644 1.00 0.00 O ATOM 48 CB PRO A 7 -10.248 6.856 -10.696 1.00 0.00 C ATOM 49 CG PRO A 7 -9.011 7.187 -9.877 1.00 0.00 C ATOM 50 CD PRO A 7 -8.995 6.268 -8.666 1.00 0.00 C ATOM 0 HA PRO A 7 -11.846 5.522 -10.121 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -10.007 6.786 -11.757 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -11.005 7.634 -10.592 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -8.110 7.048 -10.474 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -9.028 8.231 -9.564 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -8.065 5.703 -8.610 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -9.081 6.834 -7.738 1.00 0.00 H new ATOM 51 N SER A 8 -10.886 4.419 -12.301 1.00 0.00 N ATOM 52 CA SER A 8 -10.628 3.367 -13.270 1.00 0.00 C ATOM 53 C SER A 8 -9.212 3.508 -13.833 1.00 0.00 C ATOM 54 O SER A 8 -8.797 2.722 -14.681 1.00 0.00 O ATOM 55 CB SER A 8 -11.655 3.399 -14.404 1.00 0.00 C ATOM 56 OG SER A 8 -11.585 4.607 -15.153 1.00 0.00 O ATOM 0 H SER A 8 -11.455 5.190 -12.650 1.00 0.00 H new ATOM 0 HA SER A 8 -10.716 2.406 -12.762 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.488 2.551 -15.068 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.657 3.287 -13.989 1.00 0.00 H new ATOM 0 HG SER A 8 -12.255 4.588 -15.868 1.00 0.00 H new ATOM 57 N SER A 9 -8.512 4.518 -13.336 1.00 0.00 N ATOM 58 CA SER A 9 -7.150 4.772 -13.778 1.00 0.00 C ATOM 59 C SER A 9 -6.313 3.497 -13.654 1.00 0.00 C ATOM 60 O SER A 9 -5.801 2.988 -14.651 1.00 0.00 O ATOM 61 CB SER A 9 -6.513 5.907 -12.974 1.00 0.00 C ATOM 62 OG SER A 9 -7.094 7.171 -13.282 1.00 0.00 O ATOM 0 H SER A 9 -8.861 5.169 -12.633 1.00 0.00 H new ATOM 0 HA SER A 9 -7.181 5.077 -14.824 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.627 5.705 -11.909 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.443 5.940 -13.179 1.00 0.00 H new ATOM 0 HG SER A 9 -6.661 7.869 -12.747 1.00 0.00 H new ATOM 63 N TYR A 10 -6.199 3.020 -12.424 1.00 0.00 N ATOM 64 CA TYR A 10 -5.431 1.815 -12.157 1.00 0.00 C ATOM 65 C TYR A 10 -6.329 0.706 -11.603 1.00 0.00 C ATOM 66 O TYR A 10 -6.343 -0.405 -12.128 1.00 0.00 O ATOM 67 CB TYR A 10 -4.399 2.199 -11.096 1.00 0.00 C ATOM 68 CG TYR A 10 -4.989 2.939 -9.893 1.00 0.00 C ATOM 69 CD1 TYR A 10 -5.294 4.281 -9.989 1.00 0.00 C ATOM 70 CD2 TYR A 10 -5.216 2.263 -8.712 1.00 0.00 C ATOM 71 CE1 TYR A 10 -5.849 4.978 -8.858 1.00 0.00 C ATOM 72 CE2 TYR A 10 -5.771 2.960 -7.579 1.00 0.00 C ATOM 73 CZ TYR A 10 -6.061 4.282 -7.708 1.00 0.00 C ATOM 74 OH TYR A 10 -6.584 4.940 -6.639 1.00 0.00 O ATOM 0 H TYR A 10 -6.625 3.445 -11.601 1.00 0.00 H new ATOM 0 HA TYR A 10 -4.970 1.442 -13.071 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.900 1.295 -10.745 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.636 2.826 -11.557 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -5.116 4.810 -10.914 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.978 1.212 -8.636 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -6.091 6.029 -8.921 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -5.952 2.443 -6.648 1.00 0.00 H new ATOM 0 HH TYR A 10 -6.783 5.866 -6.890 1.00 0.00 H new ATOM 75 N ASP A 11 -7.052 1.047 -10.546 1.00 0.00 N ATOM 76 CA ASP A 11 -7.949 0.094 -9.914 1.00 0.00 C ATOM 77 C ASP A 11 -7.200 -1.218 -9.670 1.00 0.00 C ATOM 78 O ASP A 11 -7.477 -2.225 -10.321 1.00 0.00 O ATOM 79 CB ASP A 11 -9.152 -0.208 -10.811 1.00 0.00 C ATOM 80 CG ASP A 11 -10.107 -1.274 -10.273 1.00 0.00 C ATOM 81 OD1 ASP A 11 -10.939 -1.002 -9.395 1.00 0.00 O ATOM 82 OD2 ASP A 11 -9.970 -2.443 -10.799 1.00 0.00 O ATOM 0 H ASP A 11 -7.035 1.970 -10.111 1.00 0.00 H new ATOM 0 HA ASP A 11 -8.298 0.528 -8.977 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -9.711 0.715 -10.966 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -8.787 -0.528 -11.787 1.00 0.00 H new ATOM 83 N GLY A 12 -6.268 -1.165 -8.729 1.00 0.00 N ATOM 84 CA GLY A 12 -5.479 -2.335 -8.391 1.00 0.00 C ATOM 85 C GLY A 12 -4.055 -1.941 -7.994 1.00 0.00 C ATOM 86 O GLY A 12 -3.094 -2.596 -8.390 1.00 0.00 O ATOM 0 H GLY A 12 -6.043 -0.329 -8.190 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.953 -2.873 -7.570 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.448 -3.015 -9.242 1.00 0.00 H new ATOM 87 N TYR A 13 -3.967 -0.872 -7.217 1.00 0.00 N ATOM 88 CA TYR A 13 -2.676 -0.382 -6.762 1.00 0.00 C ATOM 89 C TYR A 13 -2.292 -1.012 -5.420 1.00 0.00 C ATOM 90 O TYR A 13 -1.399 -0.519 -4.734 1.00 0.00 O ATOM 91 CB TYR A 13 -2.839 1.128 -6.577 1.00 0.00 C ATOM 92 CG TYR A 13 -1.708 1.956 -7.187 1.00 0.00 C ATOM 93 CD1 TYR A 13 -1.482 1.918 -8.549 1.00 0.00 C ATOM 94 CD2 TYR A 13 -0.913 2.740 -6.377 1.00 0.00 C ATOM 95 CE1 TYR A 13 -0.418 2.698 -9.123 1.00 0.00 C ATOM 96 CE2 TYR A 13 0.153 3.520 -6.954 1.00 0.00 C ATOM 97 CZ TYR A 13 0.348 3.459 -8.298 1.00 0.00 C ATOM 98 OH TYR A 13 1.354 4.197 -8.841 1.00 0.00 O ATOM 0 H TYR A 13 -4.768 -0.331 -6.891 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.895 -0.632 -7.480 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.784 1.438 -7.023 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.902 1.348 -5.511 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.104 1.303 -9.183 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.089 2.769 -5.312 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.232 2.679 -10.187 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.783 4.139 -6.332 1.00 0.00 H new ATOM 0 HH TYR A 13 1.816 4.692 -8.132 1.00 0.00 H new ATOM 99 N CYS A 14 -2.988 -2.091 -5.089 1.00 0.00 N ATOM 100 CA CYS A 14 -2.732 -2.791 -3.842 1.00 0.00 C ATOM 101 C CYS A 14 -2.690 -4.292 -4.135 1.00 0.00 C ATOM 102 O CYS A 14 -3.721 -4.904 -4.407 1.00 0.00 O ATOM 103 CB CYS A 14 -3.773 -2.446 -2.775 1.00 0.00 C ATOM 104 SG CYS A 14 -4.818 -0.994 -3.162 1.00 0.00 S ATOM 0 H CYS A 14 -3.728 -2.496 -5.662 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.772 -2.474 -3.434 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.419 -3.311 -2.625 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.259 -2.265 -1.831 1.00 0.00 H new ATOM 105 N LEU A 15 -1.486 -4.842 -4.070 1.00 0.00 N ATOM 106 CA LEU A 15 -1.297 -6.260 -4.324 1.00 0.00 C ATOM 107 C LEU A 15 -1.396 -7.028 -3.005 1.00 0.00 C ATOM 108 O LEU A 15 -1.236 -6.450 -1.932 1.00 0.00 O ATOM 109 CB LEU A 15 0.014 -6.498 -5.077 1.00 0.00 C ATOM 110 CG LEU A 15 0.672 -5.261 -5.688 1.00 0.00 C ATOM 111 CD1 LEU A 15 1.878 -4.815 -4.856 1.00 0.00 C ATOM 112 CD2 LEU A 15 1.043 -5.501 -7.153 1.00 0.00 C ATOM 0 H LEU A 15 -0.632 -4.331 -3.845 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.086 -6.639 -4.974 1.00 0.00 H new ATOM 0 HB2 LEU A 15 0.724 -6.961 -4.392 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.174 -7.216 -5.875 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.052 -4.446 -5.671 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.328 -3.933 -5.312 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.553 -4.574 -3.844 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.612 -5.620 -4.819 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.509 -4.605 -7.562 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.741 -6.336 -7.220 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.143 -5.734 -7.723 1.00 0.00 H new ATOM 113 N ASN A 16 -1.663 -8.320 -3.129 1.00 0.00 N ATOM 114 CA ASN A 16 -1.786 -9.174 -1.959 1.00 0.00 C ATOM 115 C ASN A 16 -3.119 -8.891 -1.267 1.00 0.00 C ATOM 116 O ASN A 16 -3.904 -9.807 -1.024 1.00 0.00 O ATOM 117 CB ASN A 16 -0.664 -8.899 -0.956 1.00 0.00 C ATOM 118 CG ASN A 16 0.689 -8.787 -1.662 1.00 0.00 C ATOM 119 OD1 ASN A 16 0.966 -9.462 -2.641 1.00 0.00 O ATOM 120 ND2 ASN A 16 1.514 -7.898 -1.116 1.00 0.00 N ATOM 0 H ASN A 16 -1.798 -8.796 -4.021 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.727 -10.211 -2.290 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.873 -7.976 -0.415 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.627 -9.700 -0.218 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.440 -7.749 -1.516 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.220 -7.366 -0.297 1.00 0.00 H new ATOM 121 N GLY A 17 -3.335 -7.621 -0.964 1.00 0.00 N ATOM 122 CA GLY A 17 -4.561 -7.205 -0.303 1.00 0.00 C ATOM 123 C GLY A 17 -4.559 -5.699 -0.039 1.00 0.00 C ATOM 124 O GLY A 17 -5.264 -4.947 -0.711 1.00 0.00 O ATOM 0 H GLY A 17 -2.681 -6.864 -1.164 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.419 -7.468 -0.922 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.671 -7.743 0.639 1.00 0.00 H new ATOM 125 N GLY A 18 -3.758 -5.301 0.939 1.00 0.00 N ATOM 126 CA GLY A 18 -3.656 -3.897 1.299 1.00 0.00 C ATOM 127 C GLY A 18 -5.003 -3.190 1.136 1.00 0.00 C ATOM 128 O GLY A 18 -6.054 -3.824 1.211 1.00 0.00 O ATOM 0 H GLY A 18 -3.174 -5.927 1.493 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.316 -3.806 2.331 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.908 -3.411 0.673 1.00 0.00 H new ATOM 129 N VAL A 19 -4.928 -1.885 0.917 1.00 0.00 N ATOM 130 CA VAL A 19 -6.128 -1.085 0.743 1.00 0.00 C ATOM 131 C VAL A 19 -5.867 -0.003 -0.308 1.00 0.00 C ATOM 132 O VAL A 19 -4.719 0.250 -0.672 1.00 0.00 O ATOM 133 CB VAL A 19 -6.574 -0.513 2.090 1.00 0.00 C ATOM 134 CG1 VAL A 19 -6.304 0.991 2.164 1.00 0.00 C ATOM 135 CG2 VAL A 19 -8.050 -0.819 2.354 1.00 0.00 C ATOM 0 H VAL A 19 -4.054 -1.362 0.856 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.949 -1.702 0.378 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.987 -0.997 2.870 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -6.630 1.372 3.132 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -5.237 1.175 2.043 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -6.852 1.499 1.370 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -8.341 -0.401 3.318 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -8.660 -0.376 1.567 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -8.201 -1.898 2.366 1.00 0.00 H new ATOM 136 N CYS A 20 -6.953 0.602 -0.768 1.00 0.00 N ATOM 137 CA CYS A 20 -6.856 1.650 -1.770 1.00 0.00 C ATOM 138 C CYS A 20 -6.864 3.001 -1.056 1.00 0.00 C ATOM 139 O CYS A 20 -7.643 3.212 -0.127 1.00 0.00 O ATOM 140 CB CYS A 20 -7.976 1.546 -2.806 1.00 0.00 C ATOM 141 SG CYS A 20 -7.924 2.815 -4.123 1.00 0.00 S ATOM 0 H CYS A 20 -7.903 0.387 -0.466 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.924 1.540 -2.325 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.933 0.560 -3.269 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.935 1.615 -2.292 1.00 0.00 H new ATOM 142 N MET A 21 -5.987 3.883 -1.514 1.00 0.00 N ATOM 143 CA MET A 21 -5.885 5.210 -0.930 1.00 0.00 C ATOM 144 C MET A 21 -5.236 6.192 -1.909 1.00 0.00 C ATOM 145 O MET A 21 -4.157 5.926 -2.436 1.00 0.00 O ATOM 146 CB MET A 21 -5.050 5.140 0.351 1.00 0.00 C ATOM 147 CG MET A 21 -5.949 5.041 1.585 1.00 0.00 C ATOM 148 SD MET A 21 -7.015 6.470 1.680 1.00 0.00 S ATOM 149 CE MET A 21 -6.108 7.456 2.860 1.00 0.00 C ATOM 0 H MET A 21 -5.341 3.705 -2.283 1.00 0.00 H new ATOM 0 HA MET A 21 -6.890 5.565 -0.702 1.00 0.00 H new ATOM 0 HB2 MET A 21 -4.386 4.277 0.310 1.00 0.00 H new ATOM 0 HB3 MET A 21 -4.418 6.025 0.427 1.00 0.00 H new ATOM 0 HG2 MET A 21 -6.549 4.132 1.536 1.00 0.00 H new ATOM 0 HG3 MET A 21 -5.338 4.972 2.485 1.00 0.00 H new ATOM 0 HE1 MET A 21 -6.268 8.514 2.650 1.00 0.00 H new ATOM 0 HE2 MET A 21 -6.457 7.230 3.868 1.00 0.00 H new ATOM 0 HE3 MET A 21 -5.045 7.228 2.784 1.00 0.00 H new ATOM 150 N HIS A 22 -5.922 7.306 -2.122 1.00 0.00 N ATOM 151 CA HIS A 22 -5.427 8.327 -3.027 1.00 0.00 C ATOM 152 C HIS A 22 -4.718 9.422 -2.227 1.00 0.00 C ATOM 153 O HIS A 22 -5.020 9.633 -1.054 1.00 0.00 O ATOM 154 CB HIS A 22 -6.557 8.871 -3.903 1.00 0.00 C ATOM 155 CG HIS A 22 -6.111 9.907 -4.908 1.00 0.00 C ATOM 156 ND1 HIS A 22 -6.751 11.124 -5.065 1.00 0.00 N ATOM 157 CD2 HIS A 22 -5.084 9.891 -5.806 1.00 0.00 C ATOM 158 CE1 HIS A 22 -6.128 11.803 -6.016 1.00 0.00 C ATOM 159 NE2 HIS A 22 -5.095 11.038 -6.475 1.00 0.00 N ATOM 0 H HIS A 22 -6.817 7.523 -1.683 1.00 0.00 H new ATOM 0 HA HIS A 22 -4.696 7.891 -3.708 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -7.023 8.041 -4.434 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -7.322 9.308 -3.261 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -7.564 11.443 -4.538 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.382 9.083 -5.948 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -6.391 12.790 -6.367 1.00 0.00 H new ATOM 160 N ILE A 23 -3.788 10.091 -2.894 1.00 0.00 N ATOM 161 CA ILE A 23 -3.034 11.159 -2.260 1.00 0.00 C ATOM 162 C ILE A 23 -3.372 12.487 -2.939 1.00 0.00 C ATOM 163 O ILE A 23 -3.989 12.507 -4.003 1.00 0.00 O ATOM 164 CB ILE A 23 -1.539 10.830 -2.260 1.00 0.00 C ATOM 165 CG1 ILE A 23 -1.304 9.347 -2.547 1.00 0.00 C ATOM 166 CG2 ILE A 23 -0.883 11.273 -0.951 1.00 0.00 C ATOM 167 CD1 ILE A 23 0.142 8.951 -2.235 1.00 0.00 C ATOM 0 H ILE A 23 -3.540 9.914 -3.867 1.00 0.00 H new ATOM 0 HA ILE A 23 -3.316 11.256 -1.212 1.00 0.00 H new ATOM 0 HB ILE A 23 -1.064 11.391 -3.065 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -1.987 8.744 -1.949 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -1.525 9.136 -3.593 1.00 0.00 H new ATOM 0 HG21 ILE A 23 0.179 11.028 -0.975 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -1.005 12.349 -0.829 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -1.355 10.757 -0.115 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.283 7.891 -2.448 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.821 9.539 -2.852 1.00 0.00 H new ATOM 0 HD13 ILE A 23 0.352 9.141 -1.182 1.00 0.00 H new ATOM 168 N GLU A 24 -2.954 13.567 -2.293 1.00 0.00 N ATOM 169 CA GLU A 24 -3.206 14.898 -2.819 1.00 0.00 C ATOM 170 C GLU A 24 -1.885 15.631 -3.060 1.00 0.00 C ATOM 171 O GLU A 24 -0.811 15.072 -2.839 1.00 0.00 O ATOM 172 CB GLU A 24 -4.113 15.696 -1.881 1.00 0.00 C ATOM 173 CG GLU A 24 -5.560 15.207 -1.969 1.00 0.00 C ATOM 174 CD GLU A 24 -6.452 16.257 -2.636 1.00 0.00 C ATOM 175 OE1 GLU A 24 -6.585 16.265 -3.869 1.00 0.00 O ATOM 176 OE2 GLU A 24 -7.020 17.083 -1.827 1.00 0.00 O ATOM 0 H GLU A 24 -2.443 13.547 -1.411 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.724 14.799 -3.773 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.755 15.601 -0.856 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.067 16.754 -2.138 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -5.600 14.277 -2.536 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -5.935 14.987 -0.969 1.00 0.00 H new ATOM 177 N SER A 25 -2.007 16.869 -3.512 1.00 0.00 N ATOM 178 CA SER A 25 -0.836 17.685 -3.786 1.00 0.00 C ATOM 179 C SER A 25 -0.349 17.439 -5.215 1.00 0.00 C ATOM 180 O SER A 25 0.186 18.340 -5.857 1.00 0.00 O ATOM 181 CB SER A 25 0.285 17.395 -2.786 1.00 0.00 C ATOM 182 OG SER A 25 1.194 18.485 -2.670 1.00 0.00 O ATOM 0 H SER A 25 -2.899 17.328 -3.696 1.00 0.00 H new ATOM 0 HA SER A 25 -1.118 18.733 -3.680 1.00 0.00 H new ATOM 0 HB2 SER A 25 -0.148 17.179 -1.809 1.00 0.00 H new ATOM 0 HB3 SER A 25 0.827 16.503 -3.099 1.00 0.00 H new ATOM 0 HG SER A 25 1.893 18.260 -2.021 1.00 0.00 H new ATOM 183 N LEU A 26 -0.553 16.211 -5.672 1.00 0.00 N ATOM 184 CA LEU A 26 -0.140 15.833 -7.012 1.00 0.00 C ATOM 185 C LEU A 26 -1.128 14.808 -7.575 1.00 0.00 C ATOM 186 O LEU A 26 -0.837 14.139 -8.565 1.00 0.00 O ATOM 187 CB LEU A 26 1.311 15.351 -7.012 1.00 0.00 C ATOM 188 CG LEU A 26 2.326 16.277 -7.688 1.00 0.00 C ATOM 189 CD1 LEU A 26 3.715 16.113 -7.066 1.00 0.00 C ATOM 190 CD2 LEU A 26 2.345 16.056 -9.202 1.00 0.00 C ATOM 0 H LEU A 26 -0.999 15.466 -5.137 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.163 16.698 -7.675 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.622 15.197 -5.979 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.350 14.380 -7.505 1.00 0.00 H new ATOM 0 HG LEU A 26 2.017 17.308 -7.517 1.00 0.00 H new ATOM 0 HD11 LEU A 26 4.418 16.781 -7.564 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.670 16.359 -6.005 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.048 15.082 -7.186 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.074 16.726 -9.658 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.618 15.023 -9.415 1.00 0.00 H new ATOM 0 HD23 LEU A 26 1.356 16.262 -9.612 1.00 0.00 H new ATOM 191 N ASP A 27 -2.277 14.720 -6.921 1.00 0.00 N ATOM 192 CA ASP A 27 -3.309 13.789 -7.343 1.00 0.00 C ATOM 193 C ASP A 27 -2.709 12.386 -7.454 1.00 0.00 C ATOM 194 O ASP A 27 -3.162 11.576 -8.261 1.00 0.00 O ATOM 195 CB ASP A 27 -3.870 14.174 -8.713 1.00 0.00 C ATOM 196 CG ASP A 27 -5.398 14.205 -8.801 1.00 0.00 C ATOM 197 OD1 ASP A 27 -6.046 15.137 -8.302 1.00 0.00 O ATOM 198 OD2 ASP A 27 -5.928 13.205 -9.420 1.00 0.00 O ATOM 0 H ASP A 27 -2.516 15.279 -6.102 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.111 13.816 -6.605 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.486 15.158 -8.983 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -3.493 13.470 -9.454 1.00 0.00 H new ATOM 199 N SER A 28 -1.699 12.142 -6.633 1.00 0.00 N ATOM 200 CA SER A 28 -1.033 10.850 -6.630 1.00 0.00 C ATOM 201 C SER A 28 -1.902 9.815 -5.912 1.00 0.00 C ATOM 202 O SER A 28 -2.706 10.165 -5.048 1.00 0.00 O ATOM 203 CB SER A 28 0.341 10.941 -5.964 1.00 0.00 C ATOM 204 OG SER A 28 0.666 9.756 -5.242 1.00 0.00 O ATOM 0 H SER A 28 -1.325 12.816 -5.965 1.00 0.00 H new ATOM 0 HA SER A 28 -0.887 10.538 -7.664 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.101 11.122 -6.724 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.359 11.794 -5.286 1.00 0.00 H new ATOM 0 HG SER A 28 1.558 9.848 -4.847 1.00 0.00 H new ATOM 205 N TYR A 29 -1.713 8.561 -6.296 1.00 0.00 N ATOM 206 CA TYR A 29 -2.468 7.472 -5.701 1.00 0.00 C ATOM 207 C TYR A 29 -1.553 6.536 -4.911 1.00 0.00 C ATOM 208 O TYR A 29 -0.373 6.397 -5.235 1.00 0.00 O ATOM 209 CB TYR A 29 -3.084 6.698 -6.869 1.00 0.00 C ATOM 210 CG TYR A 29 -4.203 7.452 -7.592 1.00 0.00 C ATOM 211 CD1 TYR A 29 -5.488 7.424 -7.090 1.00 0.00 C ATOM 212 CD2 TYR A 29 -3.928 8.157 -8.746 1.00 0.00 C ATOM 213 CE1 TYR A 29 -6.542 8.132 -7.771 1.00 0.00 C ATOM 214 CE2 TYR A 29 -4.981 8.864 -9.426 1.00 0.00 C ATOM 215 CZ TYR A 29 -6.237 8.817 -8.904 1.00 0.00 C ATOM 216 OH TYR A 29 -7.232 9.485 -9.547 1.00 0.00 O ATOM 0 H TYR A 29 -1.047 8.275 -7.013 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.219 7.858 -5.012 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -2.299 6.457 -7.586 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.478 5.752 -6.498 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -5.704 6.872 -6.187 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -2.922 8.178 -9.139 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -7.552 8.118 -7.389 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -4.779 9.419 -10.330 1.00 0.00 H new ATOM 0 HH TYR A 29 -6.868 9.930 -10.340 1.00 0.00 H new ATOM 217 N THR A 30 -2.129 5.918 -3.892 1.00 0.00 N ATOM 218 CA THR A 30 -1.379 4.998 -3.053 1.00 0.00 C ATOM 219 C THR A 30 -2.246 3.796 -2.671 1.00 0.00 C ATOM 220 O THR A 30 -3.372 3.662 -3.149 1.00 0.00 O ATOM 221 CB THR A 30 -0.855 5.778 -1.846 1.00 0.00 C ATOM 222 OG1 THR A 30 -0.114 4.814 -1.103 1.00 0.00 O ATOM 223 CG2 THR A 30 -1.975 6.203 -0.893 1.00 0.00 C ATOM 0 H THR A 30 -3.107 6.036 -3.627 1.00 0.00 H new ATOM 0 HA THR A 30 -0.523 4.585 -3.587 1.00 0.00 H new ATOM 0 HB THR A 30 -0.317 6.661 -2.191 1.00 0.00 H new ATOM 0 HG1 THR A 30 0.263 5.237 -0.303 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.549 6.753 -0.054 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.682 6.841 -1.424 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.492 5.318 -0.522 1.00 0.00 H new ATOM 224 N CYS A 31 -1.688 2.955 -1.813 1.00 0.00 N ATOM 225 CA CYS A 31 -2.398 1.769 -1.360 1.00 0.00 C ATOM 226 C CYS A 31 -1.796 1.331 -0.024 1.00 0.00 C ATOM 227 O CYS A 31 -0.577 1.317 0.138 1.00 0.00 O ATOM 228 CB CYS A 31 -2.350 0.649 -2.403 1.00 0.00 C ATOM 229 SG CYS A 31 -3.907 0.399 -3.330 1.00 0.00 S ATOM 0 H CYS A 31 -0.754 3.070 -1.420 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.454 2.003 -1.222 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.552 0.866 -3.113 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.087 -0.283 -1.903 1.00 0.00 H new ATOM 230 N ASN A 32 -2.680 0.983 0.900 1.00 0.00 N ATOM 231 CA ASN A 32 -2.251 0.545 2.218 1.00 0.00 C ATOM 232 C ASN A 32 -1.586 -0.828 2.103 1.00 0.00 C ATOM 233 O ASN A 32 -1.923 -1.612 1.215 1.00 0.00 O ATOM 234 CB ASN A 32 -3.443 0.415 3.170 1.00 0.00 C ATOM 235 CG ASN A 32 -3.936 1.792 3.619 1.00 0.00 C ATOM 236 OD1 ASN A 32 -3.715 2.802 2.971 1.00 0.00 O ATOM 237 ND2 ASN A 32 -4.615 1.776 4.763 1.00 0.00 N ATOM 0 H ASN A 32 -3.691 0.995 0.762 1.00 0.00 H new ATOM 0 HA ASN A 32 -1.555 1.287 2.610 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -4.252 -0.122 2.675 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -3.156 -0.174 4.041 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -4.986 2.645 5.148 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -4.764 0.895 5.255 1.00 0.00 H new ATOM 238 N CYS A 33 -0.657 -1.079 3.012 1.00 0.00 N ATOM 239 CA CYS A 33 0.058 -2.344 3.024 1.00 0.00 C ATOM 240 C CYS A 33 -0.047 -2.941 4.429 1.00 0.00 C ATOM 241 O CYS A 33 -1.005 -2.675 5.152 1.00 0.00 O ATOM 242 CB CYS A 33 1.512 -2.177 2.581 1.00 0.00 C ATOM 243 SG CYS A 33 2.220 -3.622 1.710 1.00 0.00 S ATOM 0 H CYS A 33 -0.382 -0.427 3.747 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.394 -3.027 2.305 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.580 -1.307 1.927 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.122 -1.965 3.459 1.00 0.00 H new ATOM 0 HG CYS A 33 1.265 -4.438 1.375 1.00 0.00 H new ATOM 244 N VAL A 34 0.955 -3.738 4.773 1.00 0.00 N ATOM 245 CA VAL A 34 0.988 -4.376 6.079 1.00 0.00 C ATOM 246 C VAL A 34 2.441 -4.532 6.528 1.00 0.00 C ATOM 247 O VAL A 34 3.363 -4.144 5.811 1.00 0.00 O ATOM 248 CB VAL A 34 0.231 -5.703 6.033 1.00 0.00 C ATOM 249 CG1 VAL A 34 -1.263 -5.473 5.791 1.00 0.00 C ATOM 250 CG2 VAL A 34 0.820 -6.635 4.972 1.00 0.00 C ATOM 0 H VAL A 34 1.749 -3.956 4.171 1.00 0.00 H new ATOM 0 HA VAL A 34 0.483 -3.756 6.820 1.00 0.00 H new ATOM 0 HB VAL A 34 0.344 -6.187 7.003 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.779 -6.433 5.763 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.673 -4.864 6.597 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.403 -4.958 4.841 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.263 -7.572 4.961 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.752 -6.161 3.993 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.865 -6.838 5.205 1.00 0.00 H new ATOM 251 N ILE A 35 2.604 -5.103 7.713 1.00 0.00 N ATOM 252 CA ILE A 35 3.932 -5.315 8.266 1.00 0.00 C ATOM 253 C ILE A 35 4.725 -6.237 7.338 1.00 0.00 C ATOM 254 O ILE A 35 4.281 -7.341 7.026 1.00 0.00 O ATOM 255 CB ILE A 35 3.836 -5.827 9.705 1.00 0.00 C ATOM 256 CG1 ILE A 35 2.781 -5.049 10.495 1.00 0.00 C ATOM 257 CG2 ILE A 35 5.204 -5.795 10.390 1.00 0.00 C ATOM 258 CD1 ILE A 35 2.970 -5.242 12.000 1.00 0.00 C ATOM 0 H ILE A 35 1.839 -5.425 8.306 1.00 0.00 H new ATOM 0 HA ILE A 35 4.477 -4.373 8.322 1.00 0.00 H new ATOM 0 HB ILE A 35 3.514 -6.868 9.677 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.846 -3.989 10.250 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.785 -5.382 10.204 1.00 0.00 H new ATOM 0 HG21 ILE A 35 5.108 -6.164 11.411 1.00 0.00 H new ATOM 0 HG22 ILE A 35 5.901 -6.427 9.840 1.00 0.00 H new ATOM 0 HG23 ILE A 35 5.578 -4.771 10.407 1.00 0.00 H new ATOM 0 HD11 ILE A 35 2.207 -4.679 12.538 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.880 -6.300 12.245 1.00 0.00 H new ATOM 0 HD13 ILE A 35 3.958 -4.885 12.291 1.00 0.00 H new ATOM 259 N GLY A 36 5.884 -5.749 6.920 1.00 0.00 N ATOM 260 CA GLY A 36 6.742 -6.515 6.034 1.00 0.00 C ATOM 261 C GLY A 36 6.427 -6.211 4.568 1.00 0.00 C ATOM 262 O GLY A 36 6.859 -6.935 3.673 1.00 0.00 O ATOM 0 H GLY A 36 6.248 -4.832 7.179 1.00 0.00 H new ATOM 0 HA2 GLY A 36 7.786 -6.281 6.241 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.610 -7.580 6.225 1.00 0.00 H new ATOM 263 N TYR A 37 5.678 -5.137 4.367 1.00 0.00 N ATOM 264 CA TYR A 37 5.301 -4.727 3.025 1.00 0.00 C ATOM 265 C TYR A 37 4.769 -3.293 3.019 1.00 0.00 C ATOM 266 O TYR A 37 4.015 -2.903 3.909 1.00 0.00 O ATOM 267 CB TYR A 37 4.180 -5.674 2.594 1.00 0.00 C ATOM 268 CG TYR A 37 4.546 -7.156 2.696 1.00 0.00 C ATOM 269 CD1 TYR A 37 5.196 -7.781 1.651 1.00 0.00 C ATOM 270 CD2 TYR A 37 4.226 -7.870 3.833 1.00 0.00 C ATOM 271 CE1 TYR A 37 5.539 -9.177 1.746 1.00 0.00 C ATOM 272 CE2 TYR A 37 4.571 -9.265 3.930 1.00 0.00 C ATOM 273 CZ TYR A 37 5.210 -9.849 2.882 1.00 0.00 C ATOM 274 OH TYR A 37 5.535 -11.166 2.971 1.00 0.00 O ATOM 0 H TYR A 37 5.322 -4.538 5.112 1.00 0.00 H new ATOM 0 HA TYR A 37 6.161 -4.765 2.357 1.00 0.00 H new ATOM 0 HB2 TYR A 37 3.301 -5.484 3.209 1.00 0.00 H new ATOM 0 HB3 TYR A 37 3.903 -5.448 1.564 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.448 -7.223 0.761 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.716 -7.382 4.651 1.00 0.00 H new ATOM 0 HE1 TYR A 37 6.045 -9.678 0.934 1.00 0.00 H new ATOM 0 HE2 TYR A 37 4.328 -9.834 4.815 1.00 0.00 H new ATOM 0 HH TYR A 37 5.241 -11.518 3.837 1.00 0.00 H new ATOM 275 N SER A 38 5.183 -2.546 2.006 1.00 0.00 N ATOM 276 CA SER A 38 4.758 -1.164 1.873 1.00 0.00 C ATOM 277 C SER A 38 5.119 -0.638 0.481 1.00 0.00 C ATOM 278 O SER A 38 5.792 -1.320 -0.290 1.00 0.00 O ATOM 279 CB SER A 38 5.395 -0.285 2.952 1.00 0.00 C ATOM 280 OG SER A 38 5.145 -0.784 4.263 1.00 0.00 O ATOM 0 H SER A 38 5.809 -2.873 1.270 1.00 0.00 H new ATOM 0 HA SER A 38 3.676 -1.125 2.002 1.00 0.00 H new ATOM 0 HB2 SER A 38 6.471 -0.228 2.785 1.00 0.00 H new ATOM 0 HB3 SER A 38 5.005 0.730 2.870 1.00 0.00 H new ATOM 0 HG SER A 38 4.368 -1.381 4.243 1.00 0.00 H new ATOM 281 N GLY A 39 4.653 0.572 0.201 1.00 0.00 N ATOM 282 CA GLY A 39 4.916 1.196 -1.084 1.00 0.00 C ATOM 283 C GLY A 39 3.617 1.669 -1.741 1.00 0.00 C ATOM 284 O GLY A 39 2.578 1.738 -1.087 1.00 0.00 O ATOM 0 H GLY A 39 4.095 1.136 0.843 1.00 0.00 H new ATOM 0 HA2 GLY A 39 5.589 2.043 -0.950 1.00 0.00 H new ATOM 0 HA3 GLY A 39 5.422 0.487 -1.740 1.00 0.00 H new ATOM 285 N ASP A 40 3.720 1.984 -3.023 1.00 0.00 N ATOM 286 CA ASP A 40 2.567 2.450 -3.774 1.00 0.00 C ATOM 287 C ASP A 40 1.454 1.403 -3.692 1.00 0.00 C ATOM 288 O ASP A 40 0.294 1.701 -3.972 1.00 0.00 O ATOM 289 CB ASP A 40 2.916 2.653 -5.250 1.00 0.00 C ATOM 290 CG ASP A 40 4.010 1.729 -5.788 1.00 0.00 C ATOM 291 OD1 ASP A 40 5.216 2.097 -5.520 1.00 0.00 O ATOM 292 OD2 ASP A 40 3.723 0.709 -6.432 1.00 0.00 O ATOM 0 H ASP A 40 4.584 1.926 -3.561 1.00 0.00 H new ATOM 0 HA ASP A 40 2.247 3.399 -3.345 1.00 0.00 H new ATOM 0 HB2 ASP A 40 2.014 2.508 -5.844 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.230 3.687 -5.395 1.00 0.00 H new ATOM 293 N ARG A 41 1.846 0.198 -3.304 1.00 0.00 N ATOM 294 CA ARG A 41 0.896 -0.894 -3.183 1.00 0.00 C ATOM 295 C ARG A 41 1.266 -1.789 -1.997 1.00 0.00 C ATOM 296 O ARG A 41 0.661 -1.692 -0.930 1.00 0.00 O ATOM 297 CB ARG A 41 0.859 -1.739 -4.458 1.00 0.00 C ATOM 298 CG ARG A 41 1.046 -0.865 -5.700 1.00 0.00 C ATOM 299 CD ARG A 41 0.511 -1.566 -6.950 1.00 0.00 C ATOM 300 NE ARG A 41 0.604 -0.662 -8.116 1.00 0.00 N ATOM 301 CZ ARG A 41 1.542 -0.765 -9.081 1.00 0.00 C ATOM 302 NH1 ARG A 41 1.342 -1.563 -10.151 1.00 0.00 N ATOM 303 NH2 ARG A 41 2.660 -0.073 -8.963 1.00 0.00 N ATOM 0 H ARG A 41 2.808 -0.046 -3.070 1.00 0.00 H new ATOM 0 HA ARG A 41 -0.090 -0.458 -3.022 1.00 0.00 H new ATOM 0 HB2 ARG A 41 1.643 -2.496 -4.420 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -0.092 -2.268 -4.521 1.00 0.00 H new ATOM 0 HG2 ARG A 41 0.529 0.085 -5.562 1.00 0.00 H new ATOM 0 HG3 ARG A 41 2.103 -0.636 -5.832 1.00 0.00 H new ATOM 0 HD2 ARG A 41 1.081 -2.476 -7.139 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -0.525 -1.866 -6.793 1.00 0.00 H new ATOM 0 HE ARG A 41 -0.084 0.087 -8.196 1.00 0.00 H new ATOM 0 HH11 ARG A 41 0.476 -2.095 -10.236 1.00 0.00 H new ATOM 0 HH12 ARG A 41 2.057 -1.634 -10.875 1.00 0.00 H new ATOM 0 HH21 ARG A 41 2.805 0.528 -8.152 1.00 0.00 H new ATOM 0 HH22 ARG A 41 3.379 -0.139 -9.683 1.00 0.00 H new ATOM 304 N CYS A 42 2.255 -2.640 -2.225 1.00 0.00 N ATOM 305 CA CYS A 42 2.712 -3.551 -1.189 1.00 0.00 C ATOM 306 C CYS A 42 3.670 -4.560 -1.826 1.00 0.00 C ATOM 307 O CYS A 42 3.362 -5.748 -1.906 1.00 0.00 O ATOM 308 CB CYS A 42 1.543 -4.240 -0.485 1.00 0.00 C ATOM 309 SG CYS A 42 1.638 -4.239 1.342 1.00 0.00 S ATOM 0 H CYS A 42 2.753 -2.718 -3.112 1.00 0.00 H new ATOM 0 HA CYS A 42 3.237 -2.991 -0.415 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.617 -3.751 -0.787 1.00 0.00 H new ATOM 0 HB3 CYS A 42 1.486 -5.272 -0.831 1.00 0.00 H new ATOM 0 HG CYS A 42 2.617 -3.475 1.725 1.00 0.00 H new ATOM 310 N GLN A 43 4.812 -4.049 -2.262 1.00 0.00 N ATOM 311 CA GLN A 43 5.817 -4.892 -2.889 1.00 0.00 C ATOM 312 C GLN A 43 7.131 -4.820 -2.111 1.00 0.00 C ATOM 313 O GLN A 43 7.868 -5.803 -2.037 1.00 0.00 O ATOM 314 CB GLN A 43 6.023 -4.500 -4.355 1.00 0.00 C ATOM 315 CG GLN A 43 7.343 -5.060 -4.890 1.00 0.00 C ATOM 316 CD GLN A 43 8.527 -4.208 -4.432 1.00 0.00 C ATOM 317 OE1 GLN A 43 9.282 -4.573 -3.546 1.00 0.00 O ATOM 318 NE2 GLN A 43 8.649 -3.055 -5.086 1.00 0.00 N ATOM 0 H GLN A 43 5.064 -3.063 -2.194 1.00 0.00 H new ATOM 0 HA GLN A 43 5.463 -5.923 -2.869 1.00 0.00 H new ATOM 0 HB2 GLN A 43 5.194 -4.875 -4.956 1.00 0.00 H new ATOM 0 HB3 GLN A 43 6.019 -3.414 -4.449 1.00 0.00 H new ATOM 0 HG2 GLN A 43 7.473 -6.085 -4.544 1.00 0.00 H new ATOM 0 HG3 GLN A 43 7.313 -5.092 -5.979 1.00 0.00 H new ATOM 0 HE21 GLN A 43 7.982 -2.811 -5.818 1.00 0.00 H new ATOM 0 HE22 GLN A 43 9.410 -2.416 -4.855 1.00 0.00 H new ATOM 319 N THR A 44 7.386 -3.647 -1.549 1.00 0.00 N ATOM 320 CA THR A 44 8.600 -3.434 -0.779 1.00 0.00 C ATOM 321 C THR A 44 8.478 -4.090 0.598 1.00 0.00 C ATOM 322 O THR A 44 7.710 -3.631 1.442 1.00 0.00 O ATOM 323 CB THR A 44 8.859 -1.928 -0.715 1.00 0.00 C ATOM 324 OG1 THR A 44 9.666 -1.666 -1.861 1.00 0.00 O ATOM 325 CG2 THR A 44 9.751 -1.538 0.466 1.00 0.00 C ATOM 0 H THR A 44 6.773 -2.834 -1.612 1.00 0.00 H new ATOM 0 HA THR A 44 9.460 -3.906 -1.254 1.00 0.00 H new ATOM 0 HB THR A 44 7.909 -1.398 -0.643 1.00 0.00 H new ATOM 0 HG1 THR A 44 9.880 -0.710 -1.899 1.00 0.00 H new ATOM 0 HG21 THR A 44 9.904 -0.459 0.466 1.00 0.00 H new ATOM 0 HG22 THR A 44 9.271 -1.836 1.398 1.00 0.00 H new ATOM 0 HG23 THR A 44 10.714 -2.041 0.376 1.00 0.00 H new ATOM 326 N ARG A 45 9.248 -5.152 0.783 1.00 0.00 N ATOM 327 CA ARG A 45 9.237 -5.874 2.042 1.00 0.00 C ATOM 328 C ARG A 45 10.026 -5.105 3.104 1.00 0.00 C ATOM 329 O ARG A 45 11.240 -4.941 2.983 1.00 0.00 O ATOM 330 CB ARG A 45 9.840 -7.270 1.882 1.00 0.00 C ATOM 331 CG ARG A 45 8.764 -8.351 2.013 1.00 0.00 C ATOM 332 CD ARG A 45 9.319 -9.726 1.634 1.00 0.00 C ATOM 333 NE ARG A 45 8.270 -10.758 1.799 1.00 0.00 N ATOM 334 CZ ARG A 45 8.447 -12.067 1.523 1.00 0.00 C ATOM 335 NH1 ARG A 45 8.963 -12.899 2.453 1.00 0.00 N ATOM 336 NH2 ARG A 45 8.109 -12.520 0.331 1.00 0.00 N ATOM 0 H ARG A 45 9.884 -5.530 0.081 1.00 0.00 H new ATOM 0 HA ARG A 45 8.198 -5.973 2.357 1.00 0.00 H new ATOM 0 HB2 ARG A 45 10.325 -7.351 0.909 1.00 0.00 H new ATOM 0 HB3 ARG A 45 10.611 -7.426 2.637 1.00 0.00 H new ATOM 0 HG2 ARG A 45 8.391 -8.375 3.037 1.00 0.00 H new ATOM 0 HG3 ARG A 45 7.918 -8.107 1.371 1.00 0.00 H new ATOM 0 HD2 ARG A 45 9.670 -9.714 0.602 1.00 0.00 H new ATOM 0 HD3 ARG A 45 10.178 -9.966 2.260 1.00 0.00 H new ATOM 0 HE ARG A 45 7.357 -10.461 2.143 1.00 0.00 H new ATOM 0 HH11 ARG A 45 9.222 -12.539 3.372 1.00 0.00 H new ATOM 0 HH12 ARG A 45 9.094 -13.887 2.237 1.00 0.00 H new ATOM 0 HH21 ARG A 45 7.721 -11.884 -0.365 1.00 0.00 H new ATOM 0 HH22 ARG A 45 8.236 -13.507 0.105 1.00 0.00 H new