USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 265 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 ASP N :NH3+ -128:sc= 0.217 (180deg=-0.0244) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 174:sc= -0.0822 (180deg=-0.117) USER MOD Single : A 11 LYS NZ :NH3+ 170:sc= 1.48 (180deg=1.24) USER MOD Single : A 17 LYS NZ :NH3+ -164:sc= 0.958 (180deg=0.463) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ -156:sc= 1.81 (180deg=1.08) USER MOD Single : A 24 LYS NZ :NH3+ 169:sc= -0.0258 (180deg=-0.167) USER MOD Single : A 25 MET CE :methyl 161:sc= -1.65 (180deg=-2.99!) USER MOD Single : A 26 LYS NZ :NH3+ 174:sc= 0.49 (180deg=0.3) USER MOD Single : A 27 TYR OH : rot -117:sc= 0.312 USER MOD Single : A 33 THR OG1 : rot -15:sc= 0.256 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 5.885 -12.436 0.819 1.00 0.00 N ATOM 2 CA ASP A 1 7.070 -11.571 0.848 1.00 0.00 C ATOM 3 C ASP A 1 6.620 -10.154 0.680 1.00 0.00 C ATOM 4 O ASP A 1 5.445 -9.924 0.390 1.00 0.00 O ATOM 5 CB ASP A 1 8.078 -11.950 -0.245 1.00 0.00 C ATOM 6 CG ASP A 1 8.627 -13.338 -0.062 1.00 0.00 C ATOM 7 OD1 ASP A 1 9.631 -13.508 0.651 1.00 0.00 O ATOM 8 OD2 ASP A 1 8.061 -14.296 -0.618 1.00 0.00 O ATOM 0 H1 ASP A 1 5.887 -13.056 1.654 1.00 0.00 H new ATOM 0 H2 ASP A 1 5.026 -11.849 0.826 1.00 0.00 H new ATOM 0 H3 ASP A 1 5.900 -13.017 -0.044 1.00 0.00 H new ATOM 0 HA ASP A 1 7.580 -11.696 1.803 1.00 0.00 H new ATOM 0 HB2 ASP A 1 7.596 -11.878 -1.220 1.00 0.00 H new ATOM 0 HB3 ASP A 1 8.900 -11.234 -0.242 1.00 0.00 H new ATOM 15 N CYS A 2 7.516 -9.206 0.848 1.00 0.00 N ATOM 16 CA CYS A 2 7.148 -7.824 0.760 1.00 0.00 C ATOM 17 C CYS A 2 7.047 -7.343 -0.654 1.00 0.00 C ATOM 18 O CYS A 2 7.522 -7.988 -1.603 1.00 0.00 O ATOM 19 CB CYS A 2 8.126 -6.955 1.506 1.00 0.00 C ATOM 20 SG CYS A 2 9.853 -7.056 0.927 1.00 0.00 S ATOM 0 H CYS A 2 8.502 -9.374 1.046 1.00 0.00 H new ATOM 0 HA CYS A 2 6.161 -7.746 1.216 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.795 -5.919 1.434 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.097 -7.226 2.561 1.00 0.00 H new ATOM 25 N ARG A 3 6.428 -6.224 -0.785 1.00 0.00 N ATOM 26 CA ARG A 3 6.267 -5.573 -2.042 1.00 0.00 C ATOM 27 C ARG A 3 7.237 -4.416 -2.149 1.00 0.00 C ATOM 28 O ARG A 3 7.422 -3.646 -1.189 1.00 0.00 O ATOM 29 CB ARG A 3 4.833 -5.073 -2.192 1.00 0.00 C ATOM 30 CG ARG A 3 4.095 -5.689 -3.374 1.00 0.00 C ATOM 31 CD ARG A 3 3.939 -7.198 -3.239 1.00 0.00 C ATOM 32 NE ARG A 3 3.107 -7.565 -2.093 1.00 0.00 N ATOM 33 CZ ARG A 3 2.690 -8.804 -1.807 1.00 0.00 C ATOM 34 NH1 ARG A 3 3.044 -9.832 -2.569 1.00 0.00 N ATOM 35 NH2 ARG A 3 1.899 -9.001 -0.771 1.00 0.00 N ATOM 0 H ARG A 3 6.008 -5.721 -0.003 1.00 0.00 H new ATOM 0 HA ARG A 3 6.475 -6.284 -2.841 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.283 -5.291 -1.277 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.845 -3.989 -2.306 1.00 0.00 H new ATOM 0 HG2 ARG A 3 3.110 -5.231 -3.462 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.635 -5.463 -4.294 1.00 0.00 H new ATOM 0 HD2 ARG A 3 3.497 -7.599 -4.151 1.00 0.00 H new ATOM 0 HD3 ARG A 3 4.923 -7.656 -3.134 1.00 0.00 H new ATOM 0 HE ARG A 3 2.822 -6.817 -1.461 1.00 0.00 H new ATOM 0 HH11 ARG A 3 3.640 -9.682 -3.383 1.00 0.00 H new ATOM 0 HH12 ARG A 3 2.720 -10.772 -2.341 1.00 0.00 H new ATOM 0 HH21 ARG A 3 1.609 -8.212 -0.194 1.00 0.00 H new ATOM 0 HH22 ARG A 3 1.577 -9.943 -0.547 1.00 0.00 H new ATOM 49 N TYR A 4 7.886 -4.310 -3.277 1.00 0.00 N ATOM 50 CA TYR A 4 8.761 -3.244 -3.541 1.00 0.00 C ATOM 51 C TYR A 4 7.975 -2.118 -4.227 1.00 0.00 C ATOM 52 O TYR A 4 6.734 -2.101 -4.170 1.00 0.00 O ATOM 53 CB TYR A 4 9.922 -3.740 -4.386 1.00 0.00 C ATOM 54 CG TYR A 4 10.874 -4.696 -3.667 1.00 0.00 C ATOM 55 CD1 TYR A 4 10.776 -6.069 -3.843 1.00 0.00 C ATOM 56 CD2 TYR A 4 11.881 -4.220 -2.819 1.00 0.00 C ATOM 57 CE1 TYR A 4 11.643 -6.937 -3.209 1.00 0.00 C ATOM 58 CE2 TYR A 4 12.748 -5.085 -2.182 1.00 0.00 C ATOM 59 CZ TYR A 4 12.627 -6.443 -2.380 1.00 0.00 C ATOM 60 OH TYR A 4 13.502 -7.315 -1.748 1.00 0.00 O ATOM 0 H TYR A 4 7.807 -4.983 -4.039 1.00 0.00 H new ATOM 0 HA TYR A 4 9.181 -2.845 -2.618 1.00 0.00 H new ATOM 0 HB2 TYR A 4 9.523 -4.241 -5.268 1.00 0.00 H new ATOM 0 HB3 TYR A 4 10.491 -2.879 -4.738 1.00 0.00 H new ATOM 0 HD1 TYR A 4 10.007 -6.466 -4.488 1.00 0.00 H new ATOM 0 HD2 TYR A 4 11.981 -3.156 -2.660 1.00 0.00 H new ATOM 0 HE1 TYR A 4 11.550 -8.002 -3.363 1.00 0.00 H new ATOM 0 HE2 TYR A 4 13.518 -4.699 -1.531 1.00 0.00 H new ATOM 0 HH TYR A 4 14.135 -6.804 -1.201 1.00 0.00 H new ATOM 70 N MET A 5 8.664 -1.197 -4.875 1.00 0.00 N ATOM 71 CA MET A 5 8.016 -0.003 -5.402 1.00 0.00 C ATOM 72 C MET A 5 7.044 -0.358 -6.500 1.00 0.00 C ATOM 73 O MET A 5 7.338 -1.203 -7.346 1.00 0.00 O ATOM 74 CB MET A 5 9.044 1.003 -5.913 1.00 0.00 C ATOM 75 CG MET A 5 8.545 2.426 -5.882 1.00 0.00 C ATOM 76 SD MET A 5 9.688 3.600 -6.599 1.00 0.00 S ATOM 77 CE MET A 5 9.081 5.115 -5.868 1.00 0.00 C ATOM 0 H MET A 5 9.667 -1.249 -5.050 1.00 0.00 H new ATOM 0 HA MET A 5 7.463 0.459 -4.584 1.00 0.00 H new ATOM 0 HB2 MET A 5 9.948 0.928 -5.309 1.00 0.00 H new ATOM 0 HB3 MET A 5 9.321 0.743 -6.935 1.00 0.00 H new ATOM 0 HG2 MET A 5 7.597 2.482 -6.417 1.00 0.00 H new ATOM 0 HG3 MET A 5 8.346 2.710 -4.849 1.00 0.00 H new ATOM 0 HE1 MET A 5 9.749 5.937 -6.126 1.00 0.00 H new ATOM 0 HE2 MET A 5 8.081 5.327 -6.247 1.00 0.00 H new ATOM 0 HE3 MET A 5 9.042 5.006 -4.784 1.00 0.00 H new ATOM 87 N PHE A 6 5.877 0.277 -6.447 1.00 0.00 N ATOM 88 CA PHE A 6 4.770 0.090 -7.396 1.00 0.00 C ATOM 89 C PHE A 6 3.964 -1.170 -7.093 1.00 0.00 C ATOM 90 O PHE A 6 3.002 -1.494 -7.792 1.00 0.00 O ATOM 91 CB PHE A 6 5.206 0.178 -8.880 1.00 0.00 C ATOM 92 CG PHE A 6 5.811 1.510 -9.245 1.00 0.00 C ATOM 93 CD1 PHE A 6 7.182 1.690 -9.226 1.00 0.00 C ATOM 94 CD2 PHE A 6 5.011 2.581 -9.583 1.00 0.00 C ATOM 95 CE1 PHE A 6 7.742 2.904 -9.535 1.00 0.00 C ATOM 96 CE2 PHE A 6 5.566 3.806 -9.899 1.00 0.00 C ATOM 97 CZ PHE A 6 6.934 3.967 -9.872 1.00 0.00 C ATOM 0 H PHE A 6 5.663 0.960 -5.720 1.00 0.00 H new ATOM 0 HA PHE A 6 4.101 0.937 -7.246 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.929 -0.611 -9.086 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.341 -0.008 -9.517 1.00 0.00 H new ATOM 0 HD1 PHE A 6 7.823 0.861 -8.964 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.938 2.461 -9.601 1.00 0.00 H new ATOM 0 HE1 PHE A 6 8.815 3.026 -9.514 1.00 0.00 H new ATOM 0 HE2 PHE A 6 4.929 4.636 -10.167 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.371 4.924 -10.114 1.00 0.00 H new ATOM 107 N GLY A 7 4.331 -1.853 -6.027 1.00 0.00 N ATOM 108 CA GLY A 7 3.575 -2.990 -5.576 1.00 0.00 C ATOM 109 C GLY A 7 2.475 -2.535 -4.647 1.00 0.00 C ATOM 110 O GLY A 7 2.679 -1.586 -3.904 1.00 0.00 O ATOM 0 H GLY A 7 5.151 -1.635 -5.460 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.148 -3.517 -6.430 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.230 -3.694 -5.062 1.00 0.00 H new ATOM 114 N ASP A 8 1.331 -3.196 -4.694 1.00 0.00 N ATOM 115 CA ASP A 8 0.141 -2.819 -3.894 1.00 0.00 C ATOM 116 C ASP A 8 0.390 -2.898 -2.421 1.00 0.00 C ATOM 117 O ASP A 8 1.177 -3.738 -1.959 1.00 0.00 O ATOM 118 CB ASP A 8 -1.048 -3.693 -4.265 1.00 0.00 C ATOM 119 CG ASP A 8 -2.291 -3.473 -3.416 1.00 0.00 C ATOM 120 OD1 ASP A 8 -3.066 -2.530 -3.689 1.00 0.00 O ATOM 121 OD2 ASP A 8 -2.538 -4.264 -2.487 1.00 0.00 O ATOM 0 H ASP A 8 1.184 -4.014 -5.285 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.080 -1.779 -4.132 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.302 -3.512 -5.310 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.751 -4.739 -4.185 1.00 0.00 H new ATOM 126 N CYS A 9 -0.262 -2.040 -1.679 1.00 0.00 N ATOM 127 CA CYS A 9 -0.072 -2.027 -0.269 1.00 0.00 C ATOM 128 C CYS A 9 -1.301 -1.511 0.461 1.00 0.00 C ATOM 129 O CYS A 9 -2.063 -0.675 -0.074 1.00 0.00 O ATOM 130 CB CYS A 9 1.130 -1.163 0.030 1.00 0.00 C ATOM 131 SG CYS A 9 0.936 0.598 -0.441 1.00 0.00 S ATOM 0 H CYS A 9 -0.923 -1.349 -2.034 1.00 0.00 H new ATOM 0 HA CYS A 9 0.093 -3.045 0.084 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.346 -1.219 1.097 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.995 -1.572 -0.492 1.00 0.00 H new ATOM 136 N GLU A 10 -1.541 -2.047 1.644 1.00 0.00 N ATOM 137 CA GLU A 10 -2.582 -1.544 2.515 1.00 0.00 C ATOM 138 C GLU A 10 -1.900 -0.711 3.570 1.00 0.00 C ATOM 139 O GLU A 10 -2.327 0.401 3.914 1.00 0.00 O ATOM 140 CB GLU A 10 -3.293 -2.677 3.243 1.00 0.00 C ATOM 141 CG GLU A 10 -3.888 -3.757 2.384 1.00 0.00 C ATOM 142 CD GLU A 10 -4.559 -4.798 3.233 1.00 0.00 C ATOM 143 OE1 GLU A 10 -3.861 -5.696 3.778 1.00 0.00 O ATOM 144 OE2 GLU A 10 -5.789 -4.739 3.404 1.00 0.00 O ATOM 0 H GLU A 10 -1.022 -2.838 2.024 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.308 -0.989 1.921 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.584 -3.139 3.930 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.089 -2.246 3.850 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.610 -3.323 1.693 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.108 -4.220 1.780 1.00 0.00 H new ATOM 151 N LYS A 11 -0.822 -1.266 4.065 1.00 0.00 N ATOM 152 CA LYS A 11 -0.057 -0.701 5.104 1.00 0.00 C ATOM 153 C LYS A 11 1.389 -0.807 4.711 1.00 0.00 C ATOM 154 O LYS A 11 1.723 -1.419 3.688 1.00 0.00 O ATOM 155 CB LYS A 11 -0.327 -1.473 6.397 1.00 0.00 C ATOM 156 CG LYS A 11 0.163 -2.916 6.379 1.00 0.00 C ATOM 157 CD LYS A 11 -0.651 -3.822 7.270 1.00 0.00 C ATOM 158 CE LYS A 11 -1.971 -4.193 6.606 1.00 0.00 C ATOM 159 NZ LYS A 11 -1.760 -5.010 5.377 1.00 0.00 N ATOM 0 H LYS A 11 -0.455 -2.157 3.730 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.317 0.345 5.269 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.150 -0.950 7.225 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.399 -1.468 6.592 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.129 -3.293 5.357 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.206 -2.945 6.695 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.084 -4.726 7.492 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.844 -3.326 8.221 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.589 -4.749 7.311 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.517 -3.285 6.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.673 -5.385 5.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.341 -4.416 4.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.118 -5.800 5.591 1.00 0.00 H new ATOM 173 N ASP A 12 2.240 -0.289 5.530 1.00 0.00 N ATOM 174 CA ASP A 12 3.675 -0.235 5.216 1.00 0.00 C ATOM 175 C ASP A 12 4.308 -1.592 5.357 1.00 0.00 C ATOM 176 O ASP A 12 5.346 -1.871 4.770 1.00 0.00 O ATOM 177 CB ASP A 12 4.397 0.762 6.107 1.00 0.00 C ATOM 178 CG ASP A 12 3.807 2.128 6.017 1.00 0.00 C ATOM 179 OD1 ASP A 12 3.105 2.546 6.980 1.00 0.00 O ATOM 180 OD2 ASP A 12 3.949 2.781 4.971 1.00 0.00 O ATOM 0 H ASP A 12 1.990 0.112 6.434 1.00 0.00 H new ATOM 0 HA ASP A 12 3.768 0.093 4.181 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.357 0.418 7.141 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.449 0.803 5.825 1.00 0.00 H new ATOM 185 N GLU A 13 3.635 -2.453 6.093 1.00 0.00 N ATOM 186 CA GLU A 13 4.103 -3.803 6.383 1.00 0.00 C ATOM 187 C GLU A 13 4.066 -4.643 5.121 1.00 0.00 C ATOM 188 O GLU A 13 4.768 -5.646 5.004 1.00 0.00 O ATOM 189 CB GLU A 13 3.171 -4.442 7.384 1.00 0.00 C ATOM 190 CG GLU A 13 3.746 -5.645 8.113 1.00 0.00 C ATOM 191 CD GLU A 13 5.003 -5.307 8.880 1.00 0.00 C ATOM 192 OE1 GLU A 13 4.926 -4.577 9.886 1.00 0.00 O ATOM 193 OE2 GLU A 13 6.100 -5.790 8.509 1.00 0.00 O ATOM 0 H GLU A 13 2.732 -2.236 6.516 1.00 0.00 H new ATOM 0 HA GLU A 13 5.120 -3.749 6.772 1.00 0.00 H new ATOM 0 HB2 GLU A 13 2.883 -3.692 8.121 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.261 -4.748 6.868 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.999 -6.040 8.801 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.964 -6.433 7.392 1.00 0.00 H new ATOM 200 N ASP A 14 3.224 -4.233 4.190 1.00 0.00 N ATOM 201 CA ASP A 14 3.062 -4.945 2.946 1.00 0.00 C ATOM 202 C ASP A 14 4.257 -4.679 2.064 1.00 0.00 C ATOM 203 O ASP A 14 4.671 -5.517 1.265 1.00 0.00 O ATOM 204 CB ASP A 14 1.775 -4.529 2.229 1.00 0.00 C ATOM 205 CG ASP A 14 0.511 -4.816 3.003 1.00 0.00 C ATOM 206 OD1 ASP A 14 -0.160 -3.867 3.466 1.00 0.00 O ATOM 207 OD2 ASP A 14 0.171 -5.994 3.195 1.00 0.00 O ATOM 0 H ASP A 14 2.639 -3.402 4.278 1.00 0.00 H new ATOM 0 HA ASP A 14 2.990 -6.011 3.162 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.821 -3.461 2.015 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.725 -5.044 1.270 1.00 0.00 H new ATOM 212 N CYS A 15 4.820 -3.522 2.237 1.00 0.00 N ATOM 213 CA CYS A 15 5.984 -3.117 1.520 1.00 0.00 C ATOM 214 C CYS A 15 7.210 -3.586 2.259 1.00 0.00 C ATOM 215 O CYS A 15 7.140 -3.986 3.437 1.00 0.00 O ATOM 216 CB CYS A 15 6.023 -1.601 1.423 1.00 0.00 C ATOM 217 SG CYS A 15 4.482 -0.892 0.810 1.00 0.00 S ATOM 0 H CYS A 15 4.474 -2.822 2.893 1.00 0.00 H new ATOM 0 HA CYS A 15 5.959 -3.550 0.520 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.241 -1.185 2.407 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.839 -1.306 0.764 1.00 0.00 H new ATOM 222 N CYS A 16 8.317 -3.593 1.580 1.00 0.00 N ATOM 223 CA CYS A 16 9.562 -3.891 2.192 1.00 0.00 C ATOM 224 C CYS A 16 9.947 -2.743 3.116 1.00 0.00 C ATOM 225 O CYS A 16 9.385 -1.647 3.051 1.00 0.00 O ATOM 226 CB CYS A 16 10.600 -4.108 1.124 1.00 0.00 C ATOM 227 SG CYS A 16 10.096 -5.333 -0.126 1.00 0.00 S ATOM 0 H CYS A 16 8.375 -3.390 0.582 1.00 0.00 H new ATOM 0 HA CYS A 16 9.490 -4.802 2.786 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.808 -3.159 0.630 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.529 -4.435 1.590 1.00 0.00 H new ATOM 232 N LYS A 17 10.942 -2.964 3.901 1.00 0.00 N ATOM 233 CA LYS A 17 11.319 -2.059 4.977 1.00 0.00 C ATOM 234 C LYS A 17 12.257 -1.005 4.497 1.00 0.00 C ATOM 235 O LYS A 17 12.726 -0.147 5.238 1.00 0.00 O ATOM 236 CB LYS A 17 11.847 -2.855 6.141 1.00 0.00 C ATOM 237 CG LYS A 17 10.851 -3.910 6.486 1.00 0.00 C ATOM 238 CD LYS A 17 11.023 -4.504 7.870 1.00 0.00 C ATOM 239 CE LYS A 17 9.868 -5.461 8.181 1.00 0.00 C ATOM 240 NZ LYS A 17 8.550 -4.767 8.131 1.00 0.00 N ATOM 0 H LYS A 17 11.539 -3.788 3.828 1.00 0.00 H new ATOM 0 HA LYS A 17 10.440 -1.519 5.328 1.00 0.00 H new ATOM 0 HB2 LYS A 17 12.805 -3.308 5.886 1.00 0.00 H new ATOM 0 HB3 LYS A 17 12.020 -2.203 6.998 1.00 0.00 H new ATOM 0 HG2 LYS A 17 9.850 -3.487 6.407 1.00 0.00 H new ATOM 0 HG3 LYS A 17 10.918 -4.711 5.749 1.00 0.00 H new ATOM 0 HD2 LYS A 17 11.972 -5.036 7.930 1.00 0.00 H new ATOM 0 HD3 LYS A 17 11.056 -3.708 8.614 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.874 -6.283 7.466 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.013 -5.897 9.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.831 -5.353 8.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.621 -3.851 8.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.277 -4.612 7.140 1.00 0.00 H new ATOM 254 N HIS A 18 12.537 -1.112 3.260 1.00 0.00 N ATOM 255 CA HIS A 18 13.299 -0.114 2.530 1.00 0.00 C ATOM 256 C HIS A 18 12.328 0.834 1.845 1.00 0.00 C ATOM 257 O HIS A 18 12.724 1.747 1.127 1.00 0.00 O ATOM 258 CB HIS A 18 14.199 -0.758 1.466 1.00 0.00 C ATOM 259 CG HIS A 18 15.231 -1.686 2.002 1.00 0.00 C ATOM 260 ND1 HIS A 18 16.491 -1.297 2.365 1.00 0.00 N ATOM 261 CD2 HIS A 18 15.172 -3.018 2.216 1.00 0.00 C ATOM 262 CE1 HIS A 18 17.154 -2.373 2.774 1.00 0.00 C ATOM 263 NE2 HIS A 18 16.391 -3.453 2.707 1.00 0.00 N ATOM 0 H HIS A 18 12.248 -1.906 2.689 1.00 0.00 H new ATOM 0 HA HIS A 18 13.935 0.419 3.237 1.00 0.00 H new ATOM 0 HB2 HIS A 18 13.572 -1.303 0.761 1.00 0.00 H new ATOM 0 HB3 HIS A 18 14.697 0.032 0.905 1.00 0.00 H new ATOM 0 HD2 HIS A 18 14.311 -3.644 2.033 1.00 0.00 H new ATOM 0 HE1 HIS A 18 18.179 -2.368 3.116 1.00 0.00 H new ATOM 0 HE2 HIS A 18 16.648 -4.406 2.964 1.00 0.00 H new ATOM 271 N LEU A 19 11.050 0.603 2.072 1.00 0.00 N ATOM 272 CA LEU A 19 10.008 1.345 1.423 1.00 0.00 C ATOM 273 C LEU A 19 8.914 1.734 2.398 1.00 0.00 C ATOM 274 O LEU A 19 9.012 1.488 3.605 1.00 0.00 O ATOM 275 CB LEU A 19 9.392 0.533 0.267 1.00 0.00 C ATOM 276 CG LEU A 19 10.278 0.280 -0.952 1.00 0.00 C ATOM 277 CD1 LEU A 19 11.002 -1.046 -0.871 1.00 0.00 C ATOM 278 CD2 LEU A 19 9.478 0.379 -2.212 1.00 0.00 C ATOM 0 H LEU A 19 10.712 -0.111 2.717 1.00 0.00 H new ATOM 0 HA LEU A 19 10.463 2.252 1.025 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.076 -0.432 0.662 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.493 1.050 -0.069 1.00 0.00 H new ATOM 0 HG LEU A 19 11.044 1.056 -0.963 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.618 -1.179 -1.760 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.636 -1.061 0.015 1.00 0.00 H new ATOM 0 HD13 LEU A 19 10.274 -1.855 -0.810 1.00 0.00 H new ATOM 0 HD21 LEU A 19 10.126 0.196 -3.069 1.00 0.00 H new ATOM 0 HD22 LEU A 19 8.680 -0.363 -2.195 1.00 0.00 H new ATOM 0 HD23 LEU A 19 9.045 1.376 -2.291 1.00 0.00 H new ATOM 290 N GLY A 20 7.905 2.358 1.869 1.00 0.00 N ATOM 291 CA GLY A 20 6.752 2.748 2.610 1.00 0.00 C ATOM 292 C GLY A 20 5.562 2.735 1.696 1.00 0.00 C ATOM 293 O GLY A 20 5.729 2.784 0.481 1.00 0.00 O ATOM 0 H GLY A 20 7.864 2.615 0.883 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.593 2.067 3.446 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.893 3.743 3.032 1.00 0.00 H new ATOM 297 N CYS A 21 4.395 2.681 2.231 1.00 0.00 N ATOM 298 CA CYS A 21 3.206 2.591 1.411 1.00 0.00 C ATOM 299 C CYS A 21 2.630 3.974 1.109 1.00 0.00 C ATOM 300 O CYS A 21 2.465 4.795 2.006 1.00 0.00 O ATOM 301 CB CYS A 21 2.160 1.707 2.123 1.00 0.00 C ATOM 302 SG CYS A 21 0.535 1.568 1.295 1.00 0.00 S ATOM 0 H CYS A 21 4.221 2.697 3.236 1.00 0.00 H new ATOM 0 HA CYS A 21 3.474 2.138 0.457 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.575 0.706 2.236 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.002 2.102 3.127 1.00 0.00 H new ATOM 307 N LYS A 22 2.393 4.276 -0.144 1.00 0.00 N ATOM 308 CA LYS A 22 1.658 5.453 -0.458 1.00 0.00 C ATOM 309 C LYS A 22 0.251 5.092 -0.672 1.00 0.00 C ATOM 310 O LYS A 22 -0.105 4.450 -1.669 1.00 0.00 O ATOM 311 CB LYS A 22 2.185 6.250 -1.639 1.00 0.00 C ATOM 312 CG LYS A 22 3.444 7.014 -1.349 1.00 0.00 C ATOM 313 CD LYS A 22 3.320 7.867 -0.082 1.00 0.00 C ATOM 314 CE LYS A 22 4.425 8.930 0.019 1.00 0.00 C ATOM 315 NZ LYS A 22 5.786 8.376 -0.147 1.00 0.00 N ATOM 0 H LYS A 22 2.698 3.725 -0.946 1.00 0.00 H new ATOM 0 HA LYS A 22 1.773 6.120 0.396 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.369 5.569 -2.470 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.415 6.949 -1.964 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.274 6.316 -1.236 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.681 7.657 -2.197 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.346 8.357 -0.071 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.361 7.220 0.794 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.256 9.693 -0.740 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.357 9.424 0.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.475 9.003 0.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.832 7.432 0.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.010 8.302 -1.160 1.00 0.00 H new ATOM 329 N ARG A 23 -0.559 5.552 0.226 1.00 0.00 N ATOM 330 CA ARG A 23 -1.965 5.249 0.247 1.00 0.00 C ATOM 331 C ARG A 23 -2.704 5.971 -0.856 1.00 0.00 C ATOM 332 O ARG A 23 -3.872 5.688 -1.123 1.00 0.00 O ATOM 333 CB ARG A 23 -2.594 5.601 1.589 1.00 0.00 C ATOM 334 CG ARG A 23 -2.207 4.735 2.785 1.00 0.00 C ATOM 335 CD ARG A 23 -0.783 4.917 3.273 1.00 0.00 C ATOM 336 NE ARG A 23 -0.580 4.165 4.509 1.00 0.00 N ATOM 337 CZ ARG A 23 0.588 3.801 5.025 1.00 0.00 C ATOM 338 NH1 ARG A 23 1.718 4.148 4.455 1.00 0.00 N ATOM 339 NH2 ARG A 23 0.623 3.097 6.129 1.00 0.00 N ATOM 0 H ARG A 23 -0.260 6.164 0.986 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.053 4.174 0.087 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.338 6.634 1.822 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.677 5.559 1.477 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.888 4.953 3.608 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.353 3.688 2.519 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.082 4.577 2.511 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.580 5.974 3.443 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.417 3.893 5.026 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.708 4.706 3.601 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.606 3.859 4.866 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.246 2.829 6.591 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.519 2.816 6.527 1.00 0.00 H new ATOM 353 N LYS A 24 -2.018 6.867 -1.521 1.00 0.00 N ATOM 354 CA LYS A 24 -2.644 7.656 -2.563 1.00 0.00 C ATOM 355 C LYS A 24 -2.515 6.914 -3.860 1.00 0.00 C ATOM 356 O LYS A 24 -3.351 7.009 -4.754 1.00 0.00 O ATOM 357 CB LYS A 24 -1.974 9.037 -2.667 1.00 0.00 C ATOM 358 CG LYS A 24 -2.533 9.954 -3.761 1.00 0.00 C ATOM 359 CD LYS A 24 -3.998 10.350 -3.526 1.00 0.00 C ATOM 360 CE LYS A 24 -4.181 11.233 -2.289 1.00 0.00 C ATOM 361 NZ LYS A 24 -3.428 12.507 -2.386 1.00 0.00 N ATOM 0 H LYS A 24 -1.031 7.071 -1.364 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.697 7.812 -2.327 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.071 9.543 -1.707 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.908 8.893 -2.845 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.924 10.856 -3.817 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.449 9.452 -4.725 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.372 10.878 -4.403 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.600 9.448 -3.416 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.241 11.450 -2.155 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.853 10.687 -1.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.726 13.146 -1.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.409 12.316 -2.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.620 12.954 -3.305 1.00 0.00 H new ATOM 375 N MET A 25 -1.488 6.133 -3.931 1.00 0.00 N ATOM 376 CA MET A 25 -1.173 5.421 -5.122 1.00 0.00 C ATOM 377 C MET A 25 -1.413 3.936 -4.947 1.00 0.00 C ATOM 378 O MET A 25 -1.350 3.177 -5.908 1.00 0.00 O ATOM 379 CB MET A 25 0.272 5.708 -5.520 1.00 0.00 C ATOM 380 CG MET A 25 0.575 7.161 -5.930 1.00 0.00 C ATOM 381 SD MET A 25 0.177 7.582 -7.671 1.00 0.00 S ATOM 382 CE MET A 25 -1.603 7.343 -7.791 1.00 0.00 C ATOM 0 H MET A 25 -0.841 5.971 -3.159 1.00 0.00 H new ATOM 0 HA MET A 25 -1.830 5.759 -5.923 1.00 0.00 H new ATOM 0 HB2 MET A 25 0.919 5.443 -4.684 1.00 0.00 H new ATOM 0 HB3 MET A 25 0.538 5.053 -6.349 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.017 7.830 -5.275 1.00 0.00 H new ATOM 0 HG3 MET A 25 1.634 7.357 -5.759 1.00 0.00 H new ATOM 0 HE1 MET A 25 -1.984 7.877 -8.662 1.00 0.00 H new ATOM 0 HE2 MET A 25 -1.821 6.280 -7.893 1.00 0.00 H new ATOM 0 HE3 MET A 25 -2.083 7.728 -6.891 1.00 0.00 H new ATOM 392 N LYS A 26 -1.695 3.537 -3.695 1.00 0.00 N ATOM 393 CA LYS A 26 -1.934 2.142 -3.297 1.00 0.00 C ATOM 394 C LYS A 26 -0.748 1.297 -3.593 1.00 0.00 C ATOM 395 O LYS A 26 -0.851 0.082 -3.752 1.00 0.00 O ATOM 396 CB LYS A 26 -3.197 1.546 -3.929 1.00 0.00 C ATOM 397 CG LYS A 26 -4.502 2.123 -3.398 1.00 0.00 C ATOM 398 CD LYS A 26 -4.660 3.593 -3.681 1.00 0.00 C ATOM 399 CE LYS A 26 -5.956 4.129 -3.092 1.00 0.00 C ATOM 400 NZ LYS A 26 -6.047 3.889 -1.633 1.00 0.00 N ATOM 0 H LYS A 26 -1.764 4.191 -2.915 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.101 2.153 -2.220 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.157 1.703 -5.007 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.197 0.469 -3.764 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.338 1.582 -3.842 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.552 1.960 -2.322 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.814 4.140 -3.264 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.649 3.762 -4.758 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.027 5.199 -3.288 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.803 3.656 -3.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.895 4.358 -1.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.108 2.867 -1.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.202 4.274 -1.165 1.00 0.00 H new ATOM 414 N TYR A 27 0.376 1.922 -3.613 1.00 0.00 N ATOM 415 CA TYR A 27 1.582 1.218 -3.888 1.00 0.00 C ATOM 416 C TYR A 27 2.717 1.691 -3.060 1.00 0.00 C ATOM 417 O TYR A 27 2.727 2.828 -2.556 1.00 0.00 O ATOM 418 CB TYR A 27 1.964 1.134 -5.392 1.00 0.00 C ATOM 419 CG TYR A 27 2.260 2.427 -6.146 1.00 0.00 C ATOM 420 CD1 TYR A 27 3.322 3.249 -5.790 1.00 0.00 C ATOM 421 CD2 TYR A 27 1.508 2.784 -7.250 1.00 0.00 C ATOM 422 CE1 TYR A 27 3.616 4.387 -6.502 1.00 0.00 C ATOM 423 CE2 TYR A 27 1.790 3.925 -7.971 1.00 0.00 C ATOM 424 CZ TYR A 27 2.842 4.725 -7.598 1.00 0.00 C ATOM 425 OH TYR A 27 3.118 5.868 -8.321 1.00 0.00 O ATOM 0 H TYR A 27 0.488 2.921 -3.442 1.00 0.00 H new ATOM 0 HA TYR A 27 1.360 0.191 -3.596 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.843 0.495 -5.475 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.151 0.627 -5.912 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.929 2.988 -4.936 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.683 2.157 -7.554 1.00 0.00 H new ATOM 0 HE1 TYR A 27 4.445 5.013 -6.208 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.186 4.189 -8.826 1.00 0.00 H new ATOM 0 HH TYR A 27 2.358 6.484 -8.262 1.00 0.00 H new ATOM 435 N CYS A 28 3.652 0.826 -2.917 1.00 0.00 N ATOM 436 CA CYS A 28 4.822 1.071 -2.168 1.00 0.00 C ATOM 437 C CYS A 28 5.727 2.033 -2.900 1.00 0.00 C ATOM 438 O CYS A 28 5.948 1.911 -4.115 1.00 0.00 O ATOM 439 CB CYS A 28 5.532 -0.242 -1.916 1.00 0.00 C ATOM 440 SG CYS A 28 4.476 -1.479 -1.118 1.00 0.00 S ATOM 0 H CYS A 28 3.620 -0.104 -3.334 1.00 0.00 H new ATOM 0 HA CYS A 28 4.554 1.525 -1.214 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.895 -0.640 -2.864 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.406 -0.061 -1.291 1.00 0.00 H new ATOM 445 N ALA A 29 6.203 2.988 -2.178 1.00 0.00 N ATOM 446 CA ALA A 29 7.134 3.953 -2.643 1.00 0.00 C ATOM 447 C ALA A 29 8.347 3.799 -1.760 1.00 0.00 C ATOM 448 O ALA A 29 8.266 3.079 -0.785 1.00 0.00 O ATOM 449 CB ALA A 29 6.541 5.338 -2.525 1.00 0.00 C ATOM 0 H ALA A 29 5.940 3.122 -1.202 1.00 0.00 H new ATOM 0 HA ALA A 29 7.392 3.811 -3.692 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.261 6.074 -2.884 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.633 5.397 -3.124 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.301 5.543 -1.482 1.00 0.00 H new ATOM 455 N TRP A 30 9.434 4.482 -2.028 1.00 0.00 N ATOM 456 CA TRP A 30 10.664 4.282 -1.232 1.00 0.00 C ATOM 457 C TRP A 30 10.571 4.859 0.183 1.00 0.00 C ATOM 458 O TRP A 30 11.496 4.725 0.991 1.00 0.00 O ATOM 459 CB TRP A 30 11.901 4.801 -1.960 1.00 0.00 C ATOM 460 CG TRP A 30 12.281 3.973 -3.135 1.00 0.00 C ATOM 461 CD1 TRP A 30 12.122 4.263 -4.439 1.00 0.00 C ATOM 462 CD2 TRP A 30 12.876 2.700 -3.080 1.00 0.00 C ATOM 463 NE1 TRP A 30 12.598 3.227 -5.211 1.00 0.00 N ATOM 464 CE2 TRP A 30 13.069 2.253 -4.387 1.00 0.00 C ATOM 465 CE3 TRP A 30 13.261 1.915 -2.039 1.00 0.00 C ATOM 466 CZ2 TRP A 30 13.645 1.021 -4.673 1.00 0.00 C ATOM 467 CZ3 TRP A 30 13.835 0.687 -2.295 1.00 0.00 C ATOM 468 CH2 TRP A 30 14.023 0.249 -3.610 1.00 0.00 C ATOM 0 H TRP A 30 9.512 5.174 -2.773 1.00 0.00 H new ATOM 0 HA TRP A 30 10.768 3.203 -1.117 1.00 0.00 H new ATOM 0 HB2 TRP A 30 11.718 5.824 -2.289 1.00 0.00 H new ATOM 0 HB3 TRP A 30 12.738 4.835 -1.262 1.00 0.00 H new ATOM 0 HD1 TRP A 30 11.686 5.173 -4.823 1.00 0.00 H new ATOM 0 HE1 TRP A 30 12.597 3.195 -6.231 1.00 0.00 H new ATOM 0 HE3 TRP A 30 13.119 2.249 -1.022 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 13.788 0.688 -5.690 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 14.142 0.058 -1.473 1.00 0.00 H new ATOM 0 HH2 TRP A 30 14.475 -0.716 -3.789 1.00 0.00 H new ATOM 479 N ASP A 31 9.438 5.437 0.480 1.00 0.00 N ATOM 480 CA ASP A 31 9.146 6.057 1.709 1.00 0.00 C ATOM 481 C ASP A 31 7.653 6.192 1.796 1.00 0.00 C ATOM 482 O ASP A 31 6.956 6.110 0.778 1.00 0.00 O ATOM 483 CB ASP A 31 9.806 7.439 1.789 1.00 0.00 C ATOM 484 CG ASP A 31 9.455 8.356 0.625 1.00 0.00 C ATOM 485 OD1 ASP A 31 8.331 8.857 0.553 1.00 0.00 O ATOM 486 OD2 ASP A 31 10.333 8.593 -0.245 1.00 0.00 O ATOM 0 H ASP A 31 8.661 5.481 -0.179 1.00 0.00 H new ATOM 0 HA ASP A 31 9.532 5.461 2.536 1.00 0.00 H new ATOM 0 HB2 ASP A 31 9.509 7.920 2.721 1.00 0.00 H new ATOM 0 HB3 ASP A 31 10.888 7.313 1.827 1.00 0.00 H new ATOM 491 N PHE A 32 7.169 6.337 2.966 1.00 0.00 N ATOM 492 CA PHE A 32 5.742 6.545 3.200 1.00 0.00 C ATOM 493 C PHE A 32 5.476 7.966 3.649 1.00 0.00 C ATOM 494 O PHE A 32 4.415 8.535 3.355 1.00 0.00 O ATOM 495 CB PHE A 32 5.164 5.541 4.220 1.00 0.00 C ATOM 496 CG PHE A 32 5.864 5.475 5.564 1.00 0.00 C ATOM 497 CD1 PHE A 32 6.854 4.535 5.795 1.00 0.00 C ATOM 498 CD2 PHE A 32 5.518 6.335 6.594 1.00 0.00 C ATOM 499 CE1 PHE A 32 7.482 4.456 7.016 1.00 0.00 C ATOM 500 CE2 PHE A 32 6.147 6.261 7.817 1.00 0.00 C ATOM 501 CZ PHE A 32 7.130 5.320 8.028 1.00 0.00 C ATOM 0 H PHE A 32 7.732 6.319 3.816 1.00 0.00 H new ATOM 0 HA PHE A 32 5.234 6.371 2.251 1.00 0.00 H new ATOM 0 HB2 PHE A 32 4.117 5.791 4.391 1.00 0.00 H new ATOM 0 HB3 PHE A 32 5.186 4.547 3.773 1.00 0.00 H new ATOM 0 HD1 PHE A 32 7.137 3.854 5.006 1.00 0.00 H new ATOM 0 HD2 PHE A 32 4.745 7.073 6.436 1.00 0.00 H new ATOM 0 HE1 PHE A 32 8.251 3.716 7.181 1.00 0.00 H new ATOM 0 HE2 PHE A 32 5.870 6.940 8.610 1.00 0.00 H new ATOM 0 HZ PHE A 32 7.624 5.260 8.986 1.00 0.00 H new ATOM 511 N THR A 33 6.453 8.531 4.323 1.00 0.00 N ATOM 512 CA THR A 33 6.370 9.849 4.874 1.00 0.00 C ATOM 513 C THR A 33 6.347 10.899 3.762 1.00 0.00 C ATOM 514 O THR A 33 7.068 10.787 2.766 1.00 0.00 O ATOM 515 CB THR A 33 7.581 10.086 5.800 1.00 0.00 C ATOM 516 OG1 THR A 33 7.683 8.984 6.721 1.00 0.00 O ATOM 517 CG2 THR A 33 7.428 11.374 6.591 1.00 0.00 C ATOM 0 H THR A 33 7.344 8.069 4.503 1.00 0.00 H new ATOM 0 HA THR A 33 5.446 9.939 5.445 1.00 0.00 H new ATOM 0 HB THR A 33 8.477 10.164 5.184 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.849 8.470 6.709 1.00 0.00 H new ATOM 0 HG21 THR A 33 8.298 11.512 7.234 1.00 0.00 H new ATOM 0 HG22 THR A 33 7.348 12.216 5.903 1.00 0.00 H new ATOM 0 HG23 THR A 33 6.529 11.320 7.204 1.00 0.00 H new ATOM 525 N PHE A 34 5.501 11.883 3.922 1.00 0.00 N ATOM 526 CA PHE A 34 5.407 12.961 2.975 1.00 0.00 C ATOM 527 C PHE A 34 6.546 13.927 3.216 1.00 0.00 C ATOM 528 O PHE A 34 6.607 14.592 4.265 1.00 0.00 O ATOM 529 CB PHE A 34 4.054 13.660 3.090 1.00 0.00 C ATOM 530 CG PHE A 34 2.897 12.769 2.764 1.00 0.00 C ATOM 531 CD1 PHE A 34 2.423 12.690 1.475 1.00 0.00 C ATOM 532 CD2 PHE A 34 2.291 12.002 3.743 1.00 0.00 C ATOM 533 CE1 PHE A 34 1.368 11.869 1.165 1.00 0.00 C ATOM 534 CE2 PHE A 34 1.233 11.178 3.439 1.00 0.00 C ATOM 535 CZ PHE A 34 0.772 11.112 2.146 1.00 0.00 C ATOM 0 H PHE A 34 4.859 11.959 4.711 1.00 0.00 H new ATOM 0 HA PHE A 34 5.484 12.568 1.961 1.00 0.00 H new ATOM 0 HB2 PHE A 34 3.935 14.042 4.104 1.00 0.00 H new ATOM 0 HB3 PHE A 34 4.040 14.521 2.422 1.00 0.00 H new ATOM 0 HD1 PHE A 34 2.886 13.281 0.698 1.00 0.00 H new ATOM 0 HD2 PHE A 34 2.654 12.051 4.759 1.00 0.00 H new ATOM 0 HE1 PHE A 34 1.005 11.817 0.149 1.00 0.00 H new ATOM 0 HE2 PHE A 34 0.767 10.586 4.212 1.00 0.00 H new ATOM 0 HZ PHE A 34 -0.058 10.466 1.901 1.00 0.00 H new ATOM 545 N THR A 35 7.453 13.976 2.290 1.00 0.00 N ATOM 546 CA THR A 35 8.631 14.790 2.415 1.00 0.00 C ATOM 547 C THR A 35 9.086 15.249 1.035 1.00 0.00 C ATOM 548 O THR A 35 8.709 14.639 0.013 1.00 0.00 O ATOM 549 CB THR A 35 9.767 13.987 3.138 1.00 0.00 C ATOM 550 OG1 THR A 35 10.963 14.775 3.308 1.00 0.00 O ATOM 551 CG2 THR A 35 10.099 12.693 2.392 1.00 0.00 C ATOM 0 H THR A 35 7.400 13.450 1.418 1.00 0.00 H new ATOM 0 HA THR A 35 8.401 15.669 3.016 1.00 0.00 H new ATOM 0 HB THR A 35 9.384 13.734 4.127 1.00 0.00 H new ATOM 0 HG1 THR A 35 11.646 14.239 3.764 1.00 0.00 H new ATOM 0 HG21 THR A 35 10.890 12.161 2.920 1.00 0.00 H new ATOM 0 HG22 THR A 35 9.210 12.064 2.341 1.00 0.00 H new ATOM 0 HG23 THR A 35 10.433 12.931 1.382 1.00 0.00 H new TER 559 THR A 35