USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 296 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 Single : A 1 ASN : amide:sc= -0.0514 X(o=-0.051,f=-0.022) USER MOD Single : A 1 ASN N :NH3+ -175:sc= 0 (180deg=-0.0498) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -65:sc= 1.14 USER MOD Single : A 9 SER OG : rot -37:sc= 0.362 USER MOD Single : A 10 TYR OH : rot -173:sc= 1.97 USER MOD Single : A 13 TYR OH : rot -35:sc= 1.18 USER MOD Single : A 16 ASN : amide:sc= -1.19! C(o=-1.2!,f=-2.7!) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS :FLIP no HE2:sc= -4.7! C(o=-8.5!,f=-4.7!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 60:sc= 0.234 USER MOD Single : A 32 ASN : amide:sc= -0.216 K(o=-0.22,f=-2.7!) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc=-0.000585 USER MOD Single : A 43 GLN : amide:sc= 0.0117 K(o=0.012,f=-0.9) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -6.837 10.719 2.225 1.00 0.00 N ATOM 2 CA ASN A 1 -7.869 10.173 1.361 1.00 0.00 C ATOM 3 C ASN A 1 -7.213 9.400 0.215 1.00 0.00 C ATOM 4 O ASN A 1 -6.158 9.794 -0.280 1.00 0.00 O ATOM 5 CB ASN A 1 -8.723 11.286 0.752 1.00 0.00 C ATOM 6 CG ASN A 1 -9.513 12.026 1.833 1.00 0.00 C ATOM 7 OD1 ASN A 1 -10.638 11.682 2.161 1.00 0.00 O ATOM 8 ND2 ASN A 1 -8.866 13.057 2.366 1.00 0.00 N ATOM 0 H1 ASN A 1 -7.279 11.172 3.050 1.00 0.00 H new ATOM 0 H2 ASN A 1 -6.211 9.953 2.545 1.00 0.00 H new ATOM 0 H3 ASN A 1 -6.281 11.424 1.699 1.00 0.00 H new ATOM 0 HA ASN A 1 -8.502 9.521 1.963 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -8.083 11.989 0.219 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -9.411 10.862 0.020 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -9.309 13.615 3.096 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -7.926 13.290 2.045 1.00 0.00 H new ATOM 16 N SER A 2 -7.864 8.312 -0.171 1.00 0.00 N ATOM 17 CA SER A 2 -7.358 7.482 -1.251 1.00 0.00 C ATOM 18 C SER A 2 -8.474 7.188 -2.254 1.00 0.00 C ATOM 19 O SER A 2 -9.652 7.374 -1.949 1.00 0.00 O ATOM 20 CB SER A 2 -6.773 6.175 -0.710 1.00 0.00 C ATOM 21 OG SER A 2 -5.783 6.405 0.288 1.00 0.00 O ATOM 0 H SER A 2 -8.737 7.986 0.245 1.00 0.00 H new ATOM 0 HA SER A 2 -6.560 8.026 -1.756 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.574 5.565 -0.292 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.335 5.607 -1.531 1.00 0.00 H new ATOM 0 HG SER A 2 -5.436 5.546 0.609 1.00 0.00 H new ATOM 27 N TYR A 3 -8.066 6.737 -3.431 1.00 0.00 N ATOM 28 CA TYR A 3 -9.006 6.519 -4.517 1.00 0.00 C ATOM 29 C TYR A 3 -8.633 5.275 -5.324 1.00 0.00 C ATOM 30 O TYR A 3 -7.476 5.100 -5.701 1.00 0.00 O ATOM 31 CB TYR A 3 -8.899 7.750 -5.419 1.00 0.00 C ATOM 32 CG TYR A 3 -8.795 9.073 -4.658 1.00 0.00 C ATOM 33 CD1 TYR A 3 -7.569 9.511 -4.199 1.00 0.00 C ATOM 34 CD2 TYR A 3 -9.926 9.829 -4.431 1.00 0.00 C ATOM 35 CE1 TYR A 3 -7.471 10.756 -3.483 1.00 0.00 C ATOM 36 CE2 TYR A 3 -9.828 11.075 -3.715 1.00 0.00 C ATOM 37 CZ TYR A 3 -8.605 11.477 -3.276 1.00 0.00 C ATOM 38 OH TYR A 3 -8.513 12.652 -2.599 1.00 0.00 O ATOM 0 H TYR A 3 -7.096 6.516 -3.656 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.014 6.371 -4.129 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.025 7.642 -6.061 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -9.771 7.786 -6.072 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.683 8.919 -4.377 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -10.885 9.487 -4.790 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.518 11.109 -3.118 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.706 11.677 -3.531 1.00 0.00 H new ATOM 0 HH TYR A 3 -9.402 13.059 -2.527 1.00 0.00 H new ATOM 48 N PRO A 4 -9.601 4.393 -5.603 1.00 0.00 N ATOM 49 CA PRO A 4 -9.300 3.131 -6.285 1.00 0.00 C ATOM 50 C PRO A 4 -8.884 3.344 -7.732 1.00 0.00 C ATOM 51 O PRO A 4 -9.730 3.544 -8.601 1.00 0.00 O ATOM 52 CB PRO A 4 -10.607 2.341 -6.181 1.00 0.00 C ATOM 53 CG PRO A 4 -11.662 3.407 -6.094 1.00 0.00 C ATOM 54 CD PRO A 4 -11.040 4.517 -5.298 1.00 0.00 C ATOM 0 HA PRO A 4 -8.455 2.609 -5.835 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.757 1.699 -7.049 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.616 1.696 -5.302 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -11.956 3.751 -7.086 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.562 3.031 -5.607 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -11.431 5.491 -5.593 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.236 4.405 -4.232 1.00 0.00 H new ATOM 62 N GLY A 5 -7.580 3.293 -7.952 1.00 0.00 N ATOM 63 CA GLY A 5 -7.036 3.509 -9.283 1.00 0.00 C ATOM 64 C GLY A 5 -5.637 2.901 -9.408 1.00 0.00 C ATOM 65 O GLY A 5 -4.896 2.833 -8.430 1.00 0.00 O ATOM 0 H GLY A 5 -6.883 3.105 -7.232 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -7.697 3.065 -10.027 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.992 4.578 -9.493 1.00 0.00 H new ATOM 69 N CYS A 6 -5.319 2.476 -10.622 1.00 0.00 N ATOM 70 CA CYS A 6 -4.045 1.824 -10.877 1.00 0.00 C ATOM 71 C CYS A 6 -3.941 1.545 -12.378 1.00 0.00 C ATOM 72 O CYS A 6 -4.660 0.699 -12.907 1.00 0.00 O ATOM 73 CB CYS A 6 -3.886 0.550 -10.047 1.00 0.00 C ATOM 74 SG CYS A 6 -2.247 0.346 -9.260 1.00 0.00 S ATOM 0 H CYS A 6 -5.921 2.570 -11.440 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.230 2.480 -10.573 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.650 0.542 -9.270 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.075 -0.311 -10.689 1.00 0.00 H new ATOM 79 N PRO A 7 -3.046 2.246 -13.087 1.00 0.00 N ATOM 80 CA PRO A 7 -2.847 1.987 -14.515 1.00 0.00 C ATOM 81 C PRO A 7 -2.199 0.636 -14.772 1.00 0.00 C ATOM 82 O PRO A 7 -2.500 -0.020 -15.769 1.00 0.00 O ATOM 83 CB PRO A 7 -1.950 3.141 -14.970 1.00 0.00 C ATOM 84 CG PRO A 7 -1.194 3.517 -13.728 1.00 0.00 C ATOM 85 CD PRO A 7 -2.165 3.324 -12.599 1.00 0.00 C ATOM 0 HA PRO A 7 -3.789 1.942 -15.062 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.277 2.833 -15.770 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -2.536 3.978 -15.350 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -0.312 2.890 -13.600 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.847 4.549 -13.776 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.658 3.042 -11.676 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -2.724 4.236 -12.389 1.00 0.00 H new ATOM 93 N SER A 8 -1.321 0.254 -13.858 1.00 0.00 N ATOM 94 CA SER A 8 -0.667 -1.040 -13.945 1.00 0.00 C ATOM 95 C SER A 8 0.493 -0.976 -14.941 1.00 0.00 C ATOM 96 O SER A 8 1.107 -1.995 -15.252 1.00 0.00 O ATOM 97 CB SER A 8 -1.658 -2.132 -14.355 1.00 0.00 C ATOM 98 OG SER A 8 -1.603 -2.406 -15.753 1.00 0.00 O ATOM 0 H SER A 8 -1.047 0.818 -13.053 1.00 0.00 H new ATOM 0 HA SER A 8 -0.277 -1.292 -12.959 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.443 -3.044 -13.798 1.00 0.00 H new ATOM 0 HB3 SER A 8 -2.668 -1.824 -14.085 1.00 0.00 H new ATOM 0 HG SER A 8 -1.901 -1.617 -16.253 1.00 0.00 H new ATOM 104 N SER A 9 0.759 0.234 -15.412 1.00 0.00 N ATOM 105 CA SER A 9 1.873 0.455 -16.318 1.00 0.00 C ATOM 106 C SER A 9 3.151 0.721 -15.520 1.00 0.00 C ATOM 107 O SER A 9 4.213 0.944 -16.097 1.00 0.00 O ATOM 108 CB SER A 9 1.588 1.621 -17.268 1.00 0.00 C ATOM 109 OG SER A 9 2.585 1.742 -18.279 1.00 0.00 O ATOM 0 H SER A 9 0.222 1.071 -15.183 1.00 0.00 H new ATOM 0 HA SER A 9 2.008 -0.444 -16.920 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.614 1.478 -17.735 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.535 2.549 -16.698 1.00 0.00 H new ATOM 0 HG SER A 9 3.464 1.536 -17.898 1.00 0.00 H new ATOM 115 N TYR A 10 3.005 0.691 -14.203 1.00 0.00 N ATOM 116 CA TYR A 10 4.132 0.937 -13.320 1.00 0.00 C ATOM 117 C TYR A 10 5.020 -0.304 -13.206 1.00 0.00 C ATOM 118 O TYR A 10 5.966 -0.467 -13.976 1.00 0.00 O ATOM 119 CB TYR A 10 3.532 1.248 -11.947 1.00 0.00 C ATOM 120 CG TYR A 10 2.974 2.666 -11.818 1.00 0.00 C ATOM 121 CD1 TYR A 10 3.810 3.753 -11.969 1.00 0.00 C ATOM 122 CD2 TYR A 10 1.634 2.859 -11.551 1.00 0.00 C ATOM 123 CE1 TYR A 10 3.285 5.089 -11.847 1.00 0.00 C ATOM 124 CE2 TYR A 10 1.109 4.194 -11.429 1.00 0.00 C ATOM 125 CZ TYR A 10 1.960 5.243 -11.584 1.00 0.00 C ATOM 126 OH TYR A 10 1.464 6.504 -11.469 1.00 0.00 O ATOM 0 H TYR A 10 2.123 0.500 -13.727 1.00 0.00 H new ATOM 0 HA TYR A 10 4.748 1.751 -13.701 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.734 0.535 -11.741 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.297 1.099 -11.185 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.859 3.602 -12.179 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.979 2.008 -11.434 1.00 0.00 H new ATOM 0 HE1 TYR A 10 3.929 5.948 -11.962 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.062 4.359 -11.219 1.00 0.00 H new ATOM 0 HH TYR A 10 0.531 6.463 -11.170 1.00 0.00 H new ATOM 136 N ASP A 11 4.683 -1.147 -12.241 1.00 0.00 N ATOM 137 CA ASP A 11 5.421 -2.382 -12.036 1.00 0.00 C ATOM 138 C ASP A 11 5.094 -2.942 -10.650 1.00 0.00 C ATOM 139 O ASP A 11 5.787 -2.646 -9.678 1.00 0.00 O ATOM 140 CB ASP A 11 6.930 -2.141 -12.105 1.00 0.00 C ATOM 141 CG ASP A 11 7.587 -2.531 -13.430 1.00 0.00 C ATOM 142 OD1 ASP A 11 7.226 -3.543 -14.048 1.00 0.00 O ATOM 143 OD2 ASP A 11 8.521 -1.736 -13.830 1.00 0.00 O ATOM 0 H ASP A 11 3.909 -0.999 -11.593 1.00 0.00 H new ATOM 0 HA ASP A 11 5.132 -3.081 -12.821 1.00 0.00 H new ATOM 0 HB2 ASP A 11 7.123 -1.085 -11.918 1.00 0.00 H new ATOM 0 HB3 ASP A 11 7.409 -2.700 -11.301 1.00 0.00 H new ATOM 149 N GLY A 12 4.037 -3.740 -10.603 1.00 0.00 N ATOM 150 CA GLY A 12 3.668 -4.421 -9.374 1.00 0.00 C ATOM 151 C GLY A 12 3.757 -3.474 -8.175 1.00 0.00 C ATOM 152 O GLY A 12 4.377 -3.802 -7.165 1.00 0.00 O ATOM 0 H GLY A 12 3.425 -3.930 -11.396 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.654 -4.810 -9.460 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.325 -5.276 -9.216 1.00 0.00 H new ATOM 156 N TYR A 13 3.126 -2.319 -8.326 1.00 0.00 N ATOM 157 CA TYR A 13 3.117 -1.327 -7.264 1.00 0.00 C ATOM 158 C TYR A 13 2.723 -1.958 -5.928 1.00 0.00 C ATOM 159 O TYR A 13 3.076 -1.445 -4.867 1.00 0.00 O ATOM 160 CB TYR A 13 2.057 -0.296 -7.660 1.00 0.00 C ATOM 161 CG TYR A 13 2.459 1.152 -7.374 1.00 0.00 C ATOM 162 CD1 TYR A 13 2.551 1.598 -6.071 1.00 0.00 C ATOM 163 CD2 TYR A 13 2.732 2.012 -8.418 1.00 0.00 C ATOM 164 CE1 TYR A 13 2.930 2.961 -5.801 1.00 0.00 C ATOM 165 CE2 TYR A 13 3.111 3.375 -8.148 1.00 0.00 C ATOM 166 CZ TYR A 13 3.191 3.781 -6.853 1.00 0.00 C ATOM 167 OH TYR A 13 3.549 5.068 -6.599 1.00 0.00 O ATOM 0 H TYR A 13 2.617 -2.048 -9.167 1.00 0.00 H new ATOM 0 HA TYR A 13 4.106 -0.885 -7.143 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.844 -0.400 -8.724 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.133 -0.518 -7.127 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.339 0.925 -5.254 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.661 1.663 -9.438 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.005 3.323 -4.786 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.327 4.059 -8.956 1.00 0.00 H new ATOM 0 HH TYR A 13 3.067 5.392 -5.810 1.00 0.00 H new ATOM 177 N CYS A 14 1.997 -3.062 -6.022 1.00 0.00 N ATOM 178 CA CYS A 14 1.671 -3.847 -4.843 1.00 0.00 C ATOM 179 C CYS A 14 2.114 -5.290 -5.089 1.00 0.00 C ATOM 180 O CYS A 14 1.710 -5.908 -6.072 1.00 0.00 O ATOM 181 CB CYS A 14 0.183 -3.757 -4.498 1.00 0.00 C ATOM 182 SG CYS A 14 -0.609 -2.164 -4.924 1.00 0.00 S ATOM 0 H CYS A 14 1.625 -3.432 -6.897 1.00 0.00 H new ATOM 0 HA CYS A 14 2.202 -3.448 -3.979 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.344 -4.559 -5.015 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.061 -3.933 -3.429 1.00 0.00 H new ATOM 187 N LEU A 15 2.940 -5.785 -4.178 1.00 0.00 N ATOM 188 CA LEU A 15 3.538 -7.097 -4.346 1.00 0.00 C ATOM 189 C LEU A 15 3.331 -7.915 -3.069 1.00 0.00 C ATOM 190 O LEU A 15 3.213 -7.353 -1.981 1.00 0.00 O ATOM 191 CB LEU A 15 5.005 -6.969 -4.763 1.00 0.00 C ATOM 192 CG LEU A 15 5.682 -5.639 -4.428 1.00 0.00 C ATOM 193 CD1 LEU A 15 6.041 -5.564 -2.943 1.00 0.00 C ATOM 194 CD2 LEU A 15 6.900 -5.404 -5.324 1.00 0.00 C ATOM 0 H LEU A 15 3.208 -5.300 -3.322 1.00 0.00 H new ATOM 0 HA LEU A 15 3.047 -7.638 -5.155 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.569 -7.771 -4.287 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.072 -7.127 -5.839 1.00 0.00 H new ATOM 0 HG LEU A 15 4.973 -4.835 -4.628 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.521 -4.608 -2.733 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.135 -5.654 -2.345 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.724 -6.376 -2.692 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.363 -4.452 -5.066 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.620 -6.209 -5.178 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.586 -5.383 -6.367 1.00 0.00 H new ATOM 206 N ASN A 16 3.295 -9.228 -3.243 1.00 0.00 N ATOM 207 CA ASN A 16 3.237 -10.132 -2.108 1.00 0.00 C ATOM 208 C ASN A 16 1.790 -10.242 -1.621 1.00 0.00 C ATOM 209 O ASN A 16 1.251 -11.341 -1.510 1.00 0.00 O ATOM 210 CB ASN A 16 4.088 -9.614 -0.946 1.00 0.00 C ATOM 211 CG ASN A 16 5.476 -9.189 -1.430 1.00 0.00 C ATOM 212 OD1 ASN A 16 5.943 -9.589 -2.484 1.00 0.00 O ATOM 213 ND2 ASN A 16 6.107 -8.361 -0.603 1.00 0.00 N ATOM 0 H ASN A 16 3.305 -9.687 -4.154 1.00 0.00 H new ATOM 0 HA ASN A 16 3.618 -11.101 -2.430 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.589 -8.768 -0.474 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.185 -10.391 -0.187 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.040 -8.021 -0.835 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.658 -8.066 0.264 1.00 0.00 H new ATOM 220 N GLY A 17 1.204 -9.086 -1.346 1.00 0.00 N ATOM 221 CA GLY A 17 -0.155 -9.040 -0.833 1.00 0.00 C ATOM 222 C GLY A 17 -0.542 -7.616 -0.432 1.00 0.00 C ATOM 223 O GLY A 17 -0.453 -7.251 0.739 1.00 0.00 O ATOM 0 H GLY A 17 1.645 -8.174 -1.469 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.846 -9.409 -1.591 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.245 -9.701 0.029 1.00 0.00 H new ATOM 227 N GLY A 18 -0.963 -6.848 -1.426 1.00 0.00 N ATOM 228 CA GLY A 18 -1.411 -5.488 -1.184 1.00 0.00 C ATOM 229 C GLY A 18 -2.330 -5.004 -2.308 1.00 0.00 C ATOM 230 O GLY A 18 -2.191 -5.430 -3.454 1.00 0.00 O ATOM 0 H GLY A 18 -1.003 -7.143 -2.402 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.939 -5.440 -0.232 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.549 -4.826 -1.104 1.00 0.00 H new ATOM 234 N VAL A 19 -3.248 -4.122 -1.942 1.00 0.00 N ATOM 235 CA VAL A 19 -4.179 -3.565 -2.908 1.00 0.00 C ATOM 236 C VAL A 19 -3.714 -2.166 -3.311 1.00 0.00 C ATOM 237 O VAL A 19 -3.010 -1.499 -2.554 1.00 0.00 O ATOM 238 CB VAL A 19 -5.598 -3.582 -2.335 1.00 0.00 C ATOM 239 CG1 VAL A 19 -6.011 -2.191 -1.853 1.00 0.00 C ATOM 240 CG2 VAL A 19 -6.596 -4.126 -3.360 1.00 0.00 C ATOM 0 H VAL A 19 -3.367 -3.779 -0.989 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.200 -4.172 -3.813 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.604 -4.250 -1.474 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -7.023 -2.231 -1.451 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -5.324 -1.857 -1.075 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.980 -1.492 -2.689 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -7.597 -4.128 -2.928 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -6.585 -3.495 -4.249 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.318 -5.144 -3.634 1.00 0.00 H new ATOM 250 N CYS A 20 -4.127 -1.760 -4.503 1.00 0.00 N ATOM 251 CA CYS A 20 -3.679 -0.494 -5.059 1.00 0.00 C ATOM 252 C CYS A 20 -4.664 0.594 -4.628 1.00 0.00 C ATOM 253 O CYS A 20 -5.873 0.443 -4.794 1.00 0.00 O ATOM 254 CB CYS A 20 -3.535 -0.564 -6.581 1.00 0.00 C ATOM 255 SG CYS A 20 -2.568 0.801 -7.323 1.00 0.00 S ATOM 0 H CYS A 20 -4.767 -2.285 -5.099 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.686 -0.256 -4.677 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.062 -1.510 -6.844 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.530 -0.570 -7.026 1.00 0.00 H new ATOM 260 N MET A 21 -4.110 1.668 -4.083 1.00 0.00 N ATOM 261 CA MET A 21 -4.914 2.825 -3.726 1.00 0.00 C ATOM 262 C MET A 21 -4.207 4.124 -4.120 1.00 0.00 C ATOM 263 O MET A 21 -3.012 4.285 -3.875 1.00 0.00 O ATOM 264 CB MET A 21 -5.172 2.821 -2.218 1.00 0.00 C ATOM 265 CG MET A 21 -6.558 2.257 -1.902 1.00 0.00 C ATOM 266 SD MET A 21 -7.821 3.345 -2.541 1.00 0.00 S ATOM 267 CE MET A 21 -9.275 2.570 -1.855 1.00 0.00 C ATOM 0 H MET A 21 -3.115 1.761 -3.880 1.00 0.00 H new ATOM 0 HA MET A 21 -5.860 2.769 -4.265 1.00 0.00 H new ATOM 0 HB2 MET A 21 -4.410 2.225 -1.716 1.00 0.00 H new ATOM 0 HB3 MET A 21 -5.091 3.836 -1.829 1.00 0.00 H new ATOM 0 HG2 MET A 21 -6.665 1.265 -2.341 1.00 0.00 H new ATOM 0 HG3 MET A 21 -6.676 2.143 -0.824 1.00 0.00 H new ATOM 0 HE1 MET A 21 -10.162 3.127 -2.158 1.00 0.00 H new ATOM 0 HE2 MET A 21 -9.348 1.545 -2.220 1.00 0.00 H new ATOM 0 HE3 MET A 21 -9.205 2.564 -0.767 1.00 0.00 H new ATOM 277 N HIS A 22 -4.976 5.018 -4.723 1.00 0.00 N ATOM 278 CA HIS A 22 -4.405 6.205 -5.336 1.00 0.00 C ATOM 279 C HIS A 22 -4.417 7.357 -4.330 1.00 0.00 C ATOM 280 O HIS A 22 -5.195 7.347 -3.377 1.00 0.00 O ATOM 281 CB HIS A 22 -5.131 6.547 -6.638 1.00 0.00 C ATOM 282 CG HIS A 22 -4.417 7.571 -7.489 1.00 0.00 C ATOM 283 ND1 HIS A 22 -3.091 7.736 -7.759 1.00 0.00 N flip ATOM 284 CD2 HIS A 22 -5.084 8.575 -8.170 1.00 0.00 C flip ATOM 285 CE1 HIS A 22 -2.954 8.783 -8.564 1.00 0.00 C flip ATOM 286 NE2 HIS A 22 -4.188 9.305 -8.819 1.00 0.00 N flip ATOM 0 H HIS A 22 -5.990 4.944 -4.800 1.00 0.00 H new ATOM 0 HA HIS A 22 -3.366 6.015 -5.607 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -5.262 5.634 -7.219 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -6.127 6.919 -6.399 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -2.333 7.154 -7.403 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -6.152 8.736 -8.172 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -2.019 9.159 -8.953 1.00 0.00 H new ATOM 294 N ILE A 23 -3.546 8.325 -4.577 1.00 0.00 N ATOM 295 CA ILE A 23 -3.523 9.536 -3.773 1.00 0.00 C ATOM 296 C ILE A 23 -3.662 10.753 -4.690 1.00 0.00 C ATOM 297 O ILE A 23 -3.333 10.684 -5.874 1.00 0.00 O ATOM 298 CB ILE A 23 -2.276 9.570 -2.890 1.00 0.00 C ATOM 299 CG1 ILE A 23 -1.491 8.261 -2.999 1.00 0.00 C ATOM 300 CG2 ILE A 23 -2.638 9.901 -1.441 1.00 0.00 C ATOM 301 CD1 ILE A 23 -0.182 8.340 -2.209 1.00 0.00 C ATOM 0 H ILE A 23 -2.851 8.295 -5.323 1.00 0.00 H new ATOM 0 HA ILE A 23 -4.370 9.554 -3.087 1.00 0.00 H new ATOM 0 HB ILE A 23 -1.625 10.367 -3.250 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -2.097 7.437 -2.624 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -1.276 8.048 -4.046 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -1.732 9.919 -0.835 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -3.121 10.877 -1.401 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -3.319 9.143 -1.054 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.357 7.397 -2.303 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.432 9.150 -2.603 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -0.402 8.529 -1.158 1.00 0.00 H new ATOM 313 N GLU A 24 -4.149 11.839 -4.109 1.00 0.00 N ATOM 314 CA GLU A 24 -4.364 13.061 -4.865 1.00 0.00 C ATOM 315 C GLU A 24 -3.629 14.230 -4.206 1.00 0.00 C ATOM 316 O GLU A 24 -3.905 15.390 -4.507 1.00 0.00 O ATOM 317 CB GLU A 24 -5.857 13.362 -5.008 1.00 0.00 C ATOM 318 CG GLU A 24 -6.490 12.493 -6.097 1.00 0.00 C ATOM 319 CD GLU A 24 -8.000 12.724 -6.172 1.00 0.00 C ATOM 320 OE1 GLU A 24 -8.748 11.813 -6.557 1.00 0.00 O ATOM 321 OE2 GLU A 24 -8.392 13.899 -5.813 1.00 0.00 O ATOM 0 H GLU A 24 -4.401 11.898 -3.122 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.958 12.921 -5.867 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -6.360 13.184 -4.058 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.998 14.415 -5.251 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.035 12.722 -7.061 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -6.289 11.442 -5.891 1.00 0.00 H new ATOM 329 N SER A 25 -2.707 13.883 -3.319 1.00 0.00 N ATOM 330 CA SER A 25 -1.873 14.884 -2.677 1.00 0.00 C ATOM 331 C SER A 25 -0.739 15.300 -3.615 1.00 0.00 C ATOM 332 O SER A 25 -0.281 16.441 -3.575 1.00 0.00 O ATOM 333 CB SER A 25 -1.306 14.363 -1.356 1.00 0.00 C ATOM 334 OG SER A 25 -0.502 15.338 -0.698 1.00 0.00 O ATOM 0 H SER A 25 -2.520 12.923 -3.030 1.00 0.00 H new ATOM 0 HA SER A 25 -2.491 15.754 -2.457 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.126 14.068 -0.701 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.711 13.470 -1.544 1.00 0.00 H new ATOM 0 HG SER A 25 -0.160 14.967 0.142 1.00 0.00 H new ATOM 340 N LEU A 26 -0.318 14.352 -4.439 1.00 0.00 N ATOM 341 CA LEU A 26 0.736 14.613 -5.404 1.00 0.00 C ATOM 342 C LEU A 26 0.434 13.858 -6.700 1.00 0.00 C ATOM 343 O LEU A 26 1.327 13.633 -7.514 1.00 0.00 O ATOM 344 CB LEU A 26 2.105 14.283 -4.806 1.00 0.00 C ATOM 345 CG LEU A 26 3.075 15.459 -4.662 1.00 0.00 C ATOM 346 CD1 LEU A 26 4.249 15.092 -3.751 1.00 0.00 C ATOM 347 CD2 LEU A 26 3.544 15.953 -6.032 1.00 0.00 C ATOM 0 H LEU A 26 -0.688 13.402 -4.458 1.00 0.00 H new ATOM 0 HA LEU A 26 0.770 15.674 -5.652 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.952 13.841 -3.821 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.577 13.522 -5.427 1.00 0.00 H new ATOM 0 HG LEU A 26 2.545 16.284 -4.187 1.00 0.00 H new ATOM 0 HD11 LEU A 26 4.923 15.944 -3.665 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.873 14.826 -2.763 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.788 14.245 -4.175 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.232 16.788 -5.902 1.00 0.00 H new ATOM 0 HD22 LEU A 26 4.052 15.143 -6.556 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.683 16.280 -6.615 1.00 0.00 H new ATOM 359 N ASP A 27 -0.830 13.488 -6.850 1.00 0.00 N ATOM 360 CA ASP A 27 -1.233 12.635 -7.956 1.00 0.00 C ATOM 361 C ASP A 27 -0.435 11.331 -7.906 1.00 0.00 C ATOM 362 O ASP A 27 -0.203 10.701 -8.936 1.00 0.00 O ATOM 363 CB ASP A 27 -0.955 13.308 -9.301 1.00 0.00 C ATOM 364 CG ASP A 27 -1.908 12.916 -10.430 1.00 0.00 C ATOM 365 OD1 ASP A 27 -3.137 13.001 -10.287 1.00 0.00 O ATOM 366 OD2 ASP A 27 -1.335 12.502 -11.509 1.00 0.00 O ATOM 0 H ASP A 27 -1.588 13.763 -6.225 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.302 12.445 -7.862 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -1.001 14.389 -9.166 1.00 0.00 H new ATOM 0 HB3 ASP A 27 0.064 13.068 -9.606 1.00 0.00 H new ATOM 372 N SER A 28 -0.036 10.964 -6.697 1.00 0.00 N ATOM 373 CA SER A 28 0.806 9.795 -6.508 1.00 0.00 C ATOM 374 C SER A 28 -0.062 8.549 -6.323 1.00 0.00 C ATOM 375 O SER A 28 -1.274 8.655 -6.142 1.00 0.00 O ATOM 376 CB SER A 28 1.740 9.975 -5.310 1.00 0.00 C ATOM 377 OG SER A 28 2.851 9.085 -5.360 1.00 0.00 O ATOM 0 H SER A 28 -0.281 11.456 -5.838 1.00 0.00 H new ATOM 0 HA SER A 28 1.423 9.671 -7.398 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.100 11.003 -5.283 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.183 9.808 -4.388 1.00 0.00 H new ATOM 0 HG SER A 28 3.424 9.233 -4.579 1.00 0.00 H new ATOM 383 N TYR A 29 0.591 7.398 -6.372 1.00 0.00 N ATOM 384 CA TYR A 29 -0.088 6.140 -6.114 1.00 0.00 C ATOM 385 C TYR A 29 0.537 5.414 -4.921 1.00 0.00 C ATOM 386 O TYR A 29 1.721 5.586 -4.636 1.00 0.00 O ATOM 387 CB TYR A 29 0.107 5.290 -7.372 1.00 0.00 C ATOM 388 CG TYR A 29 -0.791 5.695 -8.542 1.00 0.00 C ATOM 389 CD1 TYR A 29 -0.455 6.780 -9.326 1.00 0.00 C ATOM 390 CD2 TYR A 29 -1.935 4.975 -8.814 1.00 0.00 C ATOM 391 CE1 TYR A 29 -1.301 7.161 -10.427 1.00 0.00 C ATOM 392 CE2 TYR A 29 -2.781 5.356 -9.916 1.00 0.00 C ATOM 393 CZ TYR A 29 -2.421 6.430 -10.668 1.00 0.00 C ATOM 394 OH TYR A 29 -3.220 6.790 -11.709 1.00 0.00 O ATOM 0 H TYR A 29 1.584 7.310 -6.587 1.00 0.00 H new ATOM 0 HA TYR A 29 -1.139 6.312 -5.884 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.148 5.358 -7.686 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.084 4.246 -7.125 1.00 0.00 H new ATOM 0 HD1 TYR A 29 0.442 7.343 -9.114 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -2.197 4.125 -8.201 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.051 8.009 -11.048 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.680 4.801 -10.140 1.00 0.00 H new ATOM 0 HH TYR A 29 -3.983 6.178 -11.763 1.00 0.00 H new ATOM 404 N THR A 30 -0.288 4.620 -4.255 1.00 0.00 N ATOM 405 CA THR A 30 0.165 3.878 -3.090 1.00 0.00 C ATOM 406 C THR A 30 -0.496 2.500 -3.046 1.00 0.00 C ATOM 407 O THR A 30 -1.182 2.105 -3.987 1.00 0.00 O ATOM 408 CB THR A 30 -0.118 4.728 -1.850 1.00 0.00 C ATOM 409 OG1 THR A 30 0.568 4.052 -0.801 1.00 0.00 O ATOM 410 CG2 THR A 30 -1.587 4.677 -1.427 1.00 0.00 C ATOM 0 H THR A 30 -1.267 4.474 -4.499 1.00 0.00 H new ATOM 0 HA THR A 30 1.237 3.688 -3.134 1.00 0.00 H new ATOM 0 HB THR A 30 0.167 5.761 -2.047 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.525 4.015 -1.007 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.733 5.297 -0.543 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.212 5.049 -2.238 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.864 3.648 -1.198 1.00 0.00 H new ATOM 418 N CYS A 31 -0.266 1.804 -1.941 1.00 0.00 N ATOM 419 CA CYS A 31 -0.769 0.449 -1.792 1.00 0.00 C ATOM 420 C CYS A 31 -1.067 0.208 -0.311 1.00 0.00 C ATOM 421 O CYS A 31 -0.248 0.519 0.550 1.00 0.00 O ATOM 422 CB CYS A 31 0.213 -0.583 -2.352 1.00 0.00 C ATOM 423 SG CYS A 31 0.307 -0.641 -4.178 1.00 0.00 S ATOM 0 H CYS A 31 0.262 2.153 -1.141 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.686 0.332 -2.370 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.207 -0.370 -1.958 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.070 -1.570 -1.985 1.00 0.00 H new ATOM 428 N ASN A 32 -2.245 -0.346 -0.061 1.00 0.00 N ATOM 429 CA ASN A 32 -2.585 -0.811 1.273 1.00 0.00 C ATOM 430 C ASN A 32 -1.994 -2.205 1.489 1.00 0.00 C ATOM 431 O ASN A 32 -2.266 -3.124 0.719 1.00 0.00 O ATOM 432 CB ASN A 32 -4.102 -0.907 1.453 1.00 0.00 C ATOM 433 CG ASN A 32 -4.773 0.440 1.179 1.00 0.00 C ATOM 434 OD1 ASN A 32 -4.142 1.411 0.794 1.00 0.00 O ATOM 435 ND2 ASN A 32 -6.085 0.445 1.399 1.00 0.00 N ATOM 0 H ASN A 32 -2.975 -0.483 -0.760 1.00 0.00 H new ATOM 0 HA ASN A 32 -2.181 -0.098 1.992 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -4.505 -1.662 0.778 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.332 -1.232 2.468 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -6.625 1.297 1.246 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -6.551 -0.403 1.721 1.00 0.00 H new ATOM 442 N CYS A 33 -1.195 -2.318 2.539 1.00 0.00 N ATOM 443 CA CYS A 33 -0.405 -3.519 2.753 1.00 0.00 C ATOM 444 C CYS A 33 -1.239 -4.503 3.576 1.00 0.00 C ATOM 445 O CYS A 33 -2.456 -4.354 3.681 1.00 0.00 O ATOM 446 CB CYS A 33 0.932 -3.203 3.426 1.00 0.00 C ATOM 447 SG CYS A 33 2.346 -4.197 2.826 1.00 0.00 S ATOM 0 H CYS A 33 -1.077 -1.598 3.251 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.157 -3.970 1.792 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.158 -2.147 3.276 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.828 -3.357 4.500 1.00 0.00 H new ATOM 452 N VAL A 34 -0.553 -5.487 4.138 1.00 0.00 N ATOM 453 CA VAL A 34 -1.228 -6.621 4.744 1.00 0.00 C ATOM 454 C VAL A 34 -0.409 -7.121 5.934 1.00 0.00 C ATOM 455 O VAL A 34 0.558 -6.478 6.341 1.00 0.00 O ATOM 456 CB VAL A 34 -1.479 -7.704 3.692 1.00 0.00 C ATOM 457 CG1 VAL A 34 -0.234 -8.567 3.489 1.00 0.00 C ATOM 458 CG2 VAL A 34 -2.687 -8.563 4.068 1.00 0.00 C ATOM 0 H VAL A 34 0.465 -5.522 4.186 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.205 -6.325 5.125 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.702 -7.209 2.747 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.438 -9.329 2.737 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.593 -7.940 3.155 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.032 -9.048 4.430 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.844 -9.325 3.304 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.506 -9.045 5.029 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -3.574 -7.933 4.139 1.00 0.00 H new ATOM 468 N ILE A 35 -0.824 -8.263 6.460 1.00 0.00 N ATOM 469 CA ILE A 35 -0.229 -8.789 7.677 1.00 0.00 C ATOM 470 C ILE A 35 1.268 -9.007 7.455 1.00 0.00 C ATOM 471 O ILE A 35 1.684 -9.433 6.377 1.00 0.00 O ATOM 472 CB ILE A 35 -0.972 -10.044 8.139 1.00 0.00 C ATOM 473 CG1 ILE A 35 -2.433 -9.729 8.460 1.00 0.00 C ATOM 474 CG2 ILE A 35 -0.255 -10.702 9.319 1.00 0.00 C ATOM 475 CD1 ILE A 35 -2.584 -9.227 9.897 1.00 0.00 C ATOM 0 H ILE A 35 -1.567 -8.840 6.065 1.00 0.00 H new ATOM 0 HA ILE A 35 -0.329 -8.071 8.491 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.970 -10.763 7.320 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -2.807 -8.975 7.767 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -3.041 -10.622 8.318 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.804 -11.592 9.628 1.00 0.00 H new ATOM 0 HG22 ILE A 35 0.755 -10.984 9.020 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -0.204 -10.000 10.151 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -3.633 -9.010 10.098 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -2.232 -9.992 10.589 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -1.994 -8.320 10.029 1.00 0.00 H new ATOM 487 N GLY A 36 2.039 -8.704 8.488 1.00 0.00 N ATOM 488 CA GLY A 36 3.479 -8.882 8.427 1.00 0.00 C ATOM 489 C GLY A 36 4.050 -8.293 7.135 1.00 0.00 C ATOM 490 O GLY A 36 5.027 -8.805 6.593 1.00 0.00 O ATOM 0 H GLY A 36 1.693 -8.336 9.374 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.945 -8.401 9.287 1.00 0.00 H new ATOM 0 HA3 GLY A 36 3.721 -9.943 8.485 1.00 0.00 H new ATOM 494 N TYR A 37 3.415 -7.222 6.681 1.00 0.00 N ATOM 495 CA TYR A 37 3.821 -6.582 5.442 1.00 0.00 C ATOM 496 C TYR A 37 3.449 -5.098 5.443 1.00 0.00 C ATOM 497 O TYR A 37 2.305 -4.741 5.722 1.00 0.00 O ATOM 498 CB TYR A 37 3.045 -7.287 4.328 1.00 0.00 C ATOM 499 CG TYR A 37 3.792 -8.466 3.700 1.00 0.00 C ATOM 500 CD1 TYR A 37 5.022 -8.265 3.105 1.00 0.00 C ATOM 501 CD2 TYR A 37 3.237 -9.729 3.727 1.00 0.00 C ATOM 502 CE1 TYR A 37 5.725 -9.374 2.514 1.00 0.00 C ATOM 503 CE2 TYR A 37 3.941 -10.837 3.135 1.00 0.00 C ATOM 504 CZ TYR A 37 5.149 -10.605 2.558 1.00 0.00 C ATOM 505 OH TYR A 37 5.814 -11.652 1.999 1.00 0.00 O ATOM 0 H TYR A 37 2.623 -6.782 7.149 1.00 0.00 H new ATOM 0 HA TYR A 37 4.901 -6.654 5.310 1.00 0.00 H new ATOM 0 HB2 TYR A 37 2.096 -7.643 4.729 1.00 0.00 H new ATOM 0 HB3 TYR A 37 2.809 -6.562 3.548 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.456 -7.276 3.083 1.00 0.00 H new ATOM 0 HD2 TYR A 37 2.275 -9.887 4.192 1.00 0.00 H new ATOM 0 HE1 TYR A 37 6.688 -9.231 2.046 1.00 0.00 H new ATOM 0 HE2 TYR A 37 3.518 -11.831 3.149 1.00 0.00 H new ATOM 0 HH TYR A 37 5.285 -12.470 2.105 1.00 0.00 H new ATOM 515 N SER A 38 4.437 -4.272 5.129 1.00 0.00 N ATOM 516 CA SER A 38 4.219 -2.838 5.058 1.00 0.00 C ATOM 517 C SER A 38 5.114 -2.226 3.977 1.00 0.00 C ATOM 518 O SER A 38 5.946 -2.916 3.391 1.00 0.00 O ATOM 519 CB SER A 38 4.487 -2.172 6.409 1.00 0.00 C ATOM 520 OG SER A 38 3.726 -2.765 7.457 1.00 0.00 O ATOM 0 H SER A 38 5.390 -4.569 4.921 1.00 0.00 H new ATOM 0 HA SER A 38 3.175 -2.663 4.799 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.549 -2.246 6.645 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.248 -1.110 6.344 1.00 0.00 H new ATOM 0 HG SER A 38 3.927 -2.313 8.303 1.00 0.00 H new ATOM 526 N GLY A 39 4.912 -0.937 3.747 1.00 0.00 N ATOM 527 CA GLY A 39 5.664 -0.233 2.723 1.00 0.00 C ATOM 528 C GLY A 39 4.729 0.384 1.681 1.00 0.00 C ATOM 529 O GLY A 39 3.524 0.138 1.701 1.00 0.00 O ATOM 0 H GLY A 39 4.238 -0.362 4.253 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.267 0.549 3.183 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.354 -0.922 2.235 1.00 0.00 H new ATOM 533 N ASP A 40 5.319 1.174 0.796 1.00 0.00 N ATOM 534 CA ASP A 40 4.562 1.790 -0.279 1.00 0.00 C ATOM 535 C ASP A 40 4.000 0.698 -1.192 1.00 0.00 C ATOM 536 O ASP A 40 3.090 0.952 -1.980 1.00 0.00 O ATOM 537 CB ASP A 40 5.451 2.702 -1.127 1.00 0.00 C ATOM 538 CG ASP A 40 4.732 3.432 -2.263 1.00 0.00 C ATOM 539 OD1 ASP A 40 5.107 3.311 -3.438 1.00 0.00 O ATOM 540 OD2 ASP A 40 3.732 4.161 -1.896 1.00 0.00 O ATOM 0 H ASP A 40 6.313 1.401 0.802 1.00 0.00 H new ATOM 0 HA ASP A 40 3.762 2.380 0.168 1.00 0.00 H new ATOM 0 HB2 ASP A 40 5.913 3.443 -0.474 1.00 0.00 H new ATOM 0 HB3 ASP A 40 6.258 2.105 -1.552 1.00 0.00 H new ATOM 546 N ARG A 41 4.563 -0.493 -1.053 1.00 0.00 N ATOM 547 CA ARG A 41 4.057 -1.648 -1.773 1.00 0.00 C ATOM 548 C ARG A 41 3.762 -2.792 -0.801 1.00 0.00 C ATOM 549 O ARG A 41 2.603 -3.129 -0.568 1.00 0.00 O ATOM 550 CB ARG A 41 5.062 -2.126 -2.823 1.00 0.00 C ATOM 551 CG ARG A 41 5.455 -0.988 -3.766 1.00 0.00 C ATOM 552 CD ARG A 41 6.810 -0.395 -3.374 1.00 0.00 C ATOM 553 NE ARG A 41 7.083 0.817 -4.177 1.00 0.00 N ATOM 554 CZ ARG A 41 8.066 1.702 -3.904 1.00 0.00 C ATOM 555 NH1 ARG A 41 8.852 1.483 -2.866 1.00 0.00 N ATOM 556 NH2 ARG A 41 8.243 2.791 -4.681 1.00 0.00 N ATOM 0 H ARG A 41 5.365 -0.683 -0.452 1.00 0.00 H new ATOM 0 HA ARG A 41 3.138 -1.348 -2.276 1.00 0.00 H new ATOM 0 HB2 ARG A 41 5.951 -2.516 -2.329 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.631 -2.946 -3.397 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.499 -1.358 -4.790 1.00 0.00 H new ATOM 0 HG3 ARG A 41 4.692 -0.210 -3.740 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.814 -0.147 -2.313 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.598 -1.131 -3.532 1.00 0.00 H new ATOM 0 HE ARG A 41 6.491 0.996 -4.988 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.712 0.656 -2.285 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.600 2.141 -2.645 1.00 0.00 H new ATOM 0 HH21 ARG A 41 7.632 2.951 -5.482 1.00 0.00 H new ATOM 0 HH22 ARG A 41 8.988 3.454 -4.467 1.00 0.00 H new ATOM 569 N CYS A 42 4.831 -3.357 -0.260 1.00 0.00 N ATOM 570 CA CYS A 42 4.700 -4.414 0.729 1.00 0.00 C ATOM 571 C CYS A 42 6.056 -5.106 0.875 1.00 0.00 C ATOM 572 O CYS A 42 6.122 -6.326 1.021 1.00 0.00 O ATOM 573 CB CYS A 42 3.592 -5.400 0.358 1.00 0.00 C ATOM 574 SG CYS A 42 2.000 -5.124 1.216 1.00 0.00 S ATOM 0 H CYS A 42 5.792 -3.103 -0.488 1.00 0.00 H new ATOM 0 HA CYS A 42 4.408 -3.985 1.688 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.423 -5.347 -0.717 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.936 -6.411 0.577 1.00 0.00 H new ATOM 579 N GLN A 43 7.106 -4.298 0.830 1.00 0.00 N ATOM 580 CA GLN A 43 8.457 -4.829 0.792 1.00 0.00 C ATOM 581 C GLN A 43 8.979 -5.055 2.213 1.00 0.00 C ATOM 582 O GLN A 43 9.837 -5.909 2.434 1.00 0.00 O ATOM 583 CB GLN A 43 9.389 -3.902 0.008 1.00 0.00 C ATOM 584 CG GLN A 43 9.745 -2.661 0.828 1.00 0.00 C ATOM 585 CD GLN A 43 10.238 -1.529 -0.075 1.00 0.00 C ATOM 586 OE1 GLN A 43 9.535 -1.048 -0.949 1.00 0.00 O ATOM 587 NE2 GLN A 43 11.481 -1.132 0.183 1.00 0.00 N ATOM 0 H GLN A 43 7.047 -3.280 0.819 1.00 0.00 H new ATOM 0 HA GLN A 43 8.434 -5.789 0.276 1.00 0.00 H new ATOM 0 HB2 GLN A 43 10.299 -4.438 -0.261 1.00 0.00 H new ATOM 0 HB3 GLN A 43 8.909 -3.601 -0.924 1.00 0.00 H new ATOM 0 HG2 GLN A 43 8.872 -2.329 1.389 1.00 0.00 H new ATOM 0 HG3 GLN A 43 10.516 -2.911 1.557 1.00 0.00 H new ATOM 0 HE21 GLN A 43 12.014 -1.578 0.930 1.00 0.00 H new ATOM 0 HE22 GLN A 43 11.901 -0.382 -0.366 1.00 0.00 H new ATOM 596 N THR A 44 8.439 -4.276 3.139 1.00 0.00 N ATOM 597 CA THR A 44 8.820 -4.398 4.535 1.00 0.00 C ATOM 598 C THR A 44 8.152 -5.623 5.164 1.00 0.00 C ATOM 599 O THR A 44 7.160 -5.495 5.879 1.00 0.00 O ATOM 600 CB THR A 44 8.469 -3.087 5.238 1.00 0.00 C ATOM 601 OG1 THR A 44 9.175 -2.095 4.498 1.00 0.00 O ATOM 602 CG2 THR A 44 9.066 -2.997 6.644 1.00 0.00 C ATOM 0 H THR A 44 7.740 -3.558 2.949 1.00 0.00 H new ATOM 0 HA THR A 44 9.893 -4.561 4.639 1.00 0.00 H new ATOM 0 HB THR A 44 7.385 -2.987 5.297 1.00 0.00 H new ATOM 0 HG1 THR A 44 9.001 -1.212 4.886 1.00 0.00 H new ATOM 0 HG21 THR A 44 8.786 -2.046 7.098 1.00 0.00 H new ATOM 0 HG22 THR A 44 8.686 -3.816 7.254 1.00 0.00 H new ATOM 0 HG23 THR A 44 10.152 -3.064 6.583 1.00 0.00 H new ATOM 610 N ARG A 45 8.723 -6.783 4.875 1.00 0.00 N ATOM 611 CA ARG A 45 8.223 -8.026 5.438 1.00 0.00 C ATOM 612 C ARG A 45 8.614 -8.134 6.914 1.00 0.00 C ATOM 613 O ARG A 45 9.798 -8.151 7.246 1.00 0.00 O ATOM 614 CB ARG A 45 8.773 -9.235 4.681 1.00 0.00 C ATOM 615 CG ARG A 45 7.717 -10.336 4.566 1.00 0.00 C ATOM 616 CD ARG A 45 8.062 -11.522 5.470 1.00 0.00 C ATOM 617 NE ARG A 45 9.268 -12.212 4.962 1.00 0.00 N ATOM 618 CZ ARG A 45 9.260 -13.106 3.951 1.00 0.00 C ATOM 619 NH1 ARG A 45 8.111 -13.411 3.376 1.00 0.00 N ATOM 620 NH2 ARG A 45 10.408 -13.680 3.534 1.00 0.00 N ATOM 0 H ARG A 45 9.528 -6.888 4.258 1.00 0.00 H new ATOM 0 HA ARG A 45 7.137 -8.019 5.346 1.00 0.00 H new ATOM 0 HB2 ARG A 45 9.095 -8.930 3.685 1.00 0.00 H new ATOM 0 HB3 ARG A 45 9.652 -9.622 5.196 1.00 0.00 H new ATOM 0 HG2 ARG A 45 6.740 -9.938 4.839 1.00 0.00 H new ATOM 0 HG3 ARG A 45 7.647 -10.671 3.531 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.234 -11.175 6.489 1.00 0.00 H new ATOM 0 HD3 ARG A 45 7.224 -12.218 5.507 1.00 0.00 H new ATOM 0 HE ARG A 45 10.162 -11.999 5.404 1.00 0.00 H new ATOM 0 HH11 ARG A 45 7.248 -12.973 3.697 1.00 0.00 H new ATOM 0 HH12 ARG A 45 8.087 -14.085 2.610 1.00 0.00 H new ATOM 0 HH21 ARG A 45 11.291 -13.439 3.984 1.00 0.00 H new ATOM 0 HH22 ARG A 45 10.392 -14.355 2.769 1.00 0.00 H new