USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 264 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 19 LYS NZ :NH3+ -156:sc= 0.681 (180deg=0) USER MOD Set 1.2: A 36 ASN : amide:sc= -5.77! C(o=-5.1!,f=-7.8!) USER MOD Set 2.1: A 12 HIS : no HD1:sc= -17! C(o=-18!,f=-26!) USER MOD Set 2.2: A 30 THR OG1 : rot -154:sc= -0.672! USER MOD Single : A 7 GLN : amide:sc= -2.72! C(o=-2.7!,f=-8!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -66:sc= 0.894 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc=-0.00159 X(o=-0.0016,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 164:sc= -0.544 (180deg=-1.05) USER MOD Single : A 27 MET CE :methyl -173:sc= -4.7! (180deg=-5.31!) USER MOD Single : A 31 TYR OH : rot 58:sc= -2.23! USER MOD Single : A 34 ASN : amide:sc= -2.88! K(o=-2.9!,f=-0.23) USER MOD Single : A 37 GLN : amide:sc= -5.59! C(o=-5.6!,f=-7.9!) USER MOD Single : A 38 LYS NZ :NH3+ 174:sc= -1.64! (180deg=-1.82!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N GLN A 7 -2.622 1.878 -2.379 1.00 0.00 N ATOM 112 CA GLN A 7 -4.010 2.189 -2.053 1.00 0.00 C ATOM 113 C GLN A 7 -4.368 1.664 -0.666 1.00 0.00 C ATOM 114 O GLN A 7 -4.579 0.465 -0.481 1.00 0.00 O ATOM 115 CB GLN A 7 -4.950 1.588 -3.100 1.00 0.00 C ATOM 116 CG GLN A 7 -5.746 2.628 -3.872 1.00 0.00 C ATOM 117 CD GLN A 7 -7.018 3.040 -3.154 1.00 0.00 C ATOM 118 OE1 GLN A 7 -7.585 2.266 -2.384 1.00 0.00 O ATOM 119 NE2 GLN A 7 -7.468 4.264 -3.403 1.00 0.00 N ATOM 0 HA GLN A 7 -4.126 3.273 -2.055 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -4.365 0.995 -3.803 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -5.642 0.906 -2.606 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.124 3.508 -4.036 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -6.000 2.230 -4.854 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -6.964 4.871 -4.050 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.318 4.597 -2.948 1.00 0.00 H new ATOM 128 N ALA A 8 -4.431 2.565 0.306 1.00 0.00 N ATOM 129 CA ALA A 8 -4.761 2.190 1.675 1.00 0.00 C ATOM 130 C ALA A 8 -5.694 0.985 1.704 1.00 0.00 C ATOM 131 O ALA A 8 -6.893 1.110 1.450 1.00 0.00 O ATOM 132 CB ALA A 8 -5.392 3.361 2.413 1.00 0.00 C ATOM 0 H ALA A 8 -4.258 3.561 0.172 1.00 0.00 H new ATOM 0 HA ALA A 8 -3.834 1.916 2.179 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.631 3.062 3.433 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.693 4.197 2.435 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -6.305 3.665 1.900 1.00 0.00 H new ATOM 138 N CYS A 9 -5.139 -0.181 2.017 1.00 0.00 N ATOM 139 CA CYS A 9 -5.924 -1.405 2.080 1.00 0.00 C ATOM 140 C CYS A 9 -7.355 -1.108 2.513 1.00 0.00 C ATOM 141 O CYS A 9 -8.278 -1.855 2.190 1.00 0.00 O ATOM 142 CB CYS A 9 -5.283 -2.395 3.054 1.00 0.00 C ATOM 143 SG CYS A 9 -5.755 -4.133 2.772 1.00 0.00 S ATOM 0 H CYS A 9 -4.149 -0.303 2.231 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.946 -1.846 1.084 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.199 -2.308 2.982 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.558 -2.116 4.071 1.00 0.00 H new ATOM 148 N TRP A 10 -7.531 -0.014 3.244 1.00 0.00 N ATOM 149 CA TRP A 10 -8.849 0.381 3.723 1.00 0.00 C ATOM 150 C TRP A 10 -9.648 1.065 2.618 1.00 0.00 C ATOM 151 O TRP A 10 -10.817 0.753 2.399 1.00 0.00 O ATOM 152 CB TRP A 10 -8.706 1.320 4.919 1.00 0.00 C ATOM 153 CG TRP A 10 -7.300 1.789 5.135 1.00 0.00 C ATOM 154 CD1 TRP A 10 -6.230 1.047 5.544 1.00 0.00 C ATOM 155 CD2 TRP A 10 -6.821 3.115 4.946 1.00 0.00 C ATOM 156 NE1 TRP A 10 -5.111 1.842 5.625 1.00 0.00 N ATOM 157 CE2 TRP A 10 -5.452 3.118 5.260 1.00 0.00 C ATOM 158 CE3 TRP A 10 -7.426 4.297 4.541 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -4.674 4.273 5.180 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -6.661 5.445 4.458 1.00 0.00 C ATOM 161 CH2 TRP A 10 -5.295 5.426 4.777 1.00 0.00 C ATOM 0 H TRP A 10 -6.777 0.616 3.518 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.387 -0.516 4.029 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.353 2.185 4.773 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.054 0.810 5.817 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.258 -0.009 5.771 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -4.181 1.533 5.910 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -8.477 4.319 4.295 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.623 4.259 5.426 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -7.121 6.370 4.143 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.722 6.338 4.703 1.00 0.00 H new ATOM 172 N SER A 11 -9.007 2.003 1.930 1.00 0.00 N ATOM 173 CA SER A 11 -9.655 2.738 0.850 1.00 0.00 C ATOM 174 C SER A 11 -10.382 1.791 -0.100 1.00 0.00 C ATOM 175 O SER A 11 -11.290 2.200 -0.821 1.00 0.00 O ATOM 176 CB SER A 11 -8.622 3.560 0.078 1.00 0.00 C ATOM 177 OG SER A 11 -8.910 4.946 0.158 1.00 0.00 O ATOM 0 H SER A 11 -8.038 2.273 2.101 1.00 0.00 H new ATOM 0 HA SER A 11 -10.391 3.410 1.292 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.627 3.368 0.479 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.610 3.247 -0.966 1.00 0.00 H new ATOM 0 HG SER A 11 -8.234 5.450 -0.342 1.00 0.00 H new ATOM 183 N HIS A 12 -9.973 0.526 -0.101 1.00 0.00 N ATOM 184 CA HIS A 12 -10.585 -0.471 -0.970 1.00 0.00 C ATOM 185 C HIS A 12 -11.302 -1.545 -0.157 1.00 0.00 C ATOM 186 O HIS A 12 -11.932 -2.442 -0.718 1.00 0.00 O ATOM 187 CB HIS A 12 -9.522 -1.116 -1.859 1.00 0.00 C ATOM 188 CG HIS A 12 -8.591 -2.022 -1.116 1.00 0.00 C ATOM 189 ND1 HIS A 12 -8.612 -3.394 -1.248 1.00 0.00 N ATOM 190 CD2 HIS A 12 -7.605 -1.746 -0.231 1.00 0.00 C ATOM 191 CE1 HIS A 12 -7.682 -3.924 -0.476 1.00 0.00 C ATOM 192 NE2 HIS A 12 -7.056 -2.945 0.152 1.00 0.00 N ATOM 0 H HIS A 12 -9.222 0.168 0.489 1.00 0.00 H new ATOM 0 HA HIS A 12 -11.322 0.033 -1.595 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -10.015 -1.683 -2.648 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -8.942 -0.332 -2.345 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -7.306 -0.766 0.110 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -7.469 -4.978 -0.375 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -6.289 -3.061 0.814 1.00 0.00 H new ATOM 201 N SER A 13 -11.206 -1.448 1.163 1.00 0.00 N ATOM 202 CA SER A 13 -11.847 -2.417 2.048 1.00 0.00 C ATOM 203 C SER A 13 -11.287 -3.816 1.818 1.00 0.00 C ATOM 204 O SER A 13 -11.920 -4.649 1.169 1.00 0.00 O ATOM 205 CB SER A 13 -13.361 -2.417 1.827 1.00 0.00 C ATOM 206 OG SER A 13 -13.891 -3.725 1.932 1.00 0.00 O ATOM 0 H SER A 13 -10.692 -0.711 1.645 1.00 0.00 H new ATOM 0 HA SER A 13 -11.638 -2.127 3.078 1.00 0.00 H new ATOM 0 HB2 SER A 13 -13.839 -1.768 2.561 1.00 0.00 H new ATOM 0 HB3 SER A 13 -13.588 -2.007 0.843 1.00 0.00 H new ATOM 0 HG SER A 13 -13.550 -4.276 1.197 1.00 0.00 H new ATOM 212 N GLY A 14 -10.097 -4.066 2.351 1.00 0.00 N ATOM 213 CA GLY A 14 -9.468 -5.364 2.191 1.00 0.00 C ATOM 214 C GLY A 14 -9.093 -5.994 3.517 1.00 0.00 C ATOM 215 O GLY A 14 -9.776 -5.794 4.522 1.00 0.00 O ATOM 0 H GLY A 14 -9.555 -3.392 2.892 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.145 -6.029 1.655 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.574 -5.258 1.577 1.00 0.00 H new ATOM 219 N VAL A 15 -8.007 -6.761 3.523 1.00 0.00 N ATOM 220 CA VAL A 15 -7.548 -7.424 4.737 1.00 0.00 C ATOM 221 C VAL A 15 -6.027 -7.387 4.847 1.00 0.00 C ATOM 222 O VAL A 15 -5.321 -7.369 3.838 1.00 0.00 O ATOM 223 CB VAL A 15 -8.014 -8.890 4.779 1.00 0.00 C ATOM 224 CG1 VAL A 15 -8.366 -9.298 6.202 1.00 0.00 C ATOM 225 CG2 VAL A 15 -9.195 -9.101 3.847 1.00 0.00 C ATOM 0 H VAL A 15 -7.429 -6.938 2.701 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.982 -6.882 5.577 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.195 -9.523 4.437 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.693 -10.338 6.212 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -7.489 -9.188 6.840 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -9.168 -8.661 6.575 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -9.511 -10.143 3.890 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -10.020 -8.459 4.154 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -8.902 -8.852 2.827 1.00 0.00 H new ATOM 235 N CYS A 16 -5.531 -7.380 6.080 1.00 0.00 N ATOM 236 CA CYS A 16 -4.092 -7.352 6.327 1.00 0.00 C ATOM 237 C CYS A 16 -3.658 -8.581 7.117 1.00 0.00 C ATOM 238 O CYS A 16 -3.903 -8.679 8.318 1.00 0.00 O ATOM 239 CB CYS A 16 -3.700 -6.083 7.083 1.00 0.00 C ATOM 240 SG CYS A 16 -3.626 -4.590 6.040 1.00 0.00 S ATOM 0 H CYS A 16 -6.103 -7.393 6.924 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.584 -7.357 5.362 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.416 -5.916 7.888 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.727 -6.236 7.549 1.00 0.00 H new ATOM 245 N ARG A 17 -3.014 -9.519 6.430 1.00 0.00 N ATOM 246 CA ARG A 17 -2.547 -10.745 7.066 1.00 0.00 C ATOM 247 C ARG A 17 -1.024 -10.810 7.070 1.00 0.00 C ATOM 248 O ARG A 17 -0.351 -9.885 6.619 1.00 0.00 O ATOM 249 CB ARG A 17 -3.120 -11.964 6.342 1.00 0.00 C ATOM 250 CG ARG A 17 -4.032 -11.606 5.180 1.00 0.00 C ATOM 251 CD ARG A 17 -5.489 -11.577 5.607 1.00 0.00 C ATOM 252 NE ARG A 17 -5.722 -12.368 6.812 1.00 0.00 N ATOM 253 CZ ARG A 17 -5.444 -11.940 8.038 1.00 0.00 C ATOM 254 NH1 ARG A 17 -4.931 -10.731 8.220 1.00 0.00 N ATOM 255 NH2 ARG A 17 -5.680 -12.720 9.084 1.00 0.00 N ATOM 0 H ARG A 17 -2.804 -9.453 5.434 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.893 -10.746 8.099 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.298 -12.577 5.973 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.676 -12.572 7.056 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.749 -10.632 4.780 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.901 -12.331 4.376 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.794 -10.546 5.786 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.112 -11.958 4.797 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.120 -13.301 6.706 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.749 -10.128 7.418 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.718 -10.404 9.162 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.076 -13.650 8.948 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.466 -12.390 10.025 1.00 0.00 H new ATOM 269 N ASP A 18 -0.486 -11.911 7.582 1.00 0.00 N ATOM 270 CA ASP A 18 0.955 -12.100 7.643 1.00 0.00 C ATOM 271 C ASP A 18 1.539 -12.247 6.244 1.00 0.00 C ATOM 272 O ASP A 18 0.937 -12.865 5.368 1.00 0.00 O ATOM 273 CB ASP A 18 1.296 -13.331 8.484 1.00 0.00 C ATOM 274 CG ASP A 18 2.133 -12.987 9.700 1.00 0.00 C ATOM 275 OD1 ASP A 18 3.147 -12.276 9.539 1.00 0.00 O ATOM 276 OD2 ASP A 18 1.776 -13.429 10.812 1.00 0.00 O ATOM 0 H ASP A 18 -1.029 -12.687 7.961 1.00 0.00 H new ATOM 0 HA ASP A 18 1.394 -11.219 8.112 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.374 -13.814 8.806 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.834 -14.051 7.868 1.00 0.00 H new ATOM 281 N LYS A 19 2.714 -11.670 6.047 1.00 0.00 N ATOM 282 CA LYS A 19 3.393 -11.727 4.756 1.00 0.00 C ATOM 283 C LYS A 19 3.444 -13.158 4.227 1.00 0.00 C ATOM 284 O LYS A 19 3.367 -13.387 3.021 1.00 0.00 O ATOM 285 CB LYS A 19 4.811 -11.165 4.876 1.00 0.00 C ATOM 286 CG LYS A 19 5.724 -12.003 5.757 1.00 0.00 C ATOM 287 CD LYS A 19 6.521 -11.133 6.717 1.00 0.00 C ATOM 288 CE LYS A 19 7.935 -11.658 6.899 1.00 0.00 C ATOM 289 NZ LYS A 19 8.417 -11.486 8.299 1.00 0.00 N ATOM 0 H LYS A 19 3.221 -11.154 6.766 1.00 0.00 H new ATOM 0 HA LYS A 19 2.826 -11.119 4.051 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.249 -11.090 3.881 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.759 -10.153 5.279 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.129 -12.720 6.322 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.407 -12.578 5.132 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.557 -10.111 6.340 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.017 -11.099 7.683 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.967 -12.714 6.631 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.606 -11.136 6.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.457 -11.462 8.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.047 -10.595 8.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.084 -12.281 8.881 1.00 0.00 H new ATOM 303 N SER A 20 3.575 -14.115 5.139 1.00 0.00 N ATOM 304 CA SER A 20 3.639 -15.525 4.764 1.00 0.00 C ATOM 305 C SER A 20 2.258 -16.167 4.825 1.00 0.00 C ATOM 306 O SER A 20 2.133 -17.391 4.873 1.00 0.00 O ATOM 307 CB SER A 20 4.601 -16.273 5.687 1.00 0.00 C ATOM 308 OG SER A 20 5.467 -17.114 4.946 1.00 0.00 O ATOM 0 H SER A 20 3.639 -13.942 6.142 1.00 0.00 H new ATOM 0 HA SER A 20 4.004 -15.588 3.739 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.188 -15.557 6.263 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.034 -16.869 6.402 1.00 0.00 H new ATOM 0 HG SER A 20 6.073 -17.580 5.559 1.00 0.00 H new ATOM 314 N GLU A 21 1.226 -15.334 4.826 1.00 0.00 N ATOM 315 CA GLU A 21 -0.147 -15.820 4.885 1.00 0.00 C ATOM 316 C GLU A 21 -0.503 -16.614 3.638 1.00 0.00 C ATOM 317 O GLU A 21 -0.573 -16.070 2.536 1.00 0.00 O ATOM 318 CB GLU A 21 -1.124 -14.658 5.049 1.00 0.00 C ATOM 319 CG GLU A 21 -2.455 -14.881 4.349 1.00 0.00 C ATOM 320 CD GLU A 21 -3.608 -15.034 5.324 1.00 0.00 C ATOM 321 OE1 GLU A 21 -3.511 -14.492 6.444 1.00 0.00 O ATOM 322 OE2 GLU A 21 -4.606 -15.692 4.964 1.00 0.00 O ATOM 0 H GLU A 21 1.313 -14.318 4.787 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.225 -16.478 5.751 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -1.304 -14.493 6.111 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.665 -13.750 4.658 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.656 -14.042 3.683 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -2.389 -15.774 3.727 1.00 0.00 H new ATOM 329 N ARG A 22 -0.736 -17.903 3.826 1.00 0.00 N ATOM 330 CA ARG A 22 -1.098 -18.784 2.726 1.00 0.00 C ATOM 331 C ARG A 22 -2.510 -18.479 2.243 1.00 0.00 C ATOM 332 O ARG A 22 -3.004 -19.096 1.299 1.00 0.00 O ATOM 333 CB ARG A 22 -1.008 -20.242 3.174 1.00 0.00 C ATOM 334 CG ARG A 22 0.152 -20.998 2.550 1.00 0.00 C ATOM 335 CD ARG A 22 -0.336 -22.058 1.576 1.00 0.00 C ATOM 336 NE ARG A 22 0.713 -22.477 0.649 1.00 0.00 N ATOM 337 CZ ARG A 22 0.635 -22.321 -0.669 1.00 0.00 C ATOM 338 NH1 ARG A 22 -0.435 -21.753 -1.208 1.00 0.00 N ATOM 339 NH2 ARG A 22 1.626 -22.734 -1.447 1.00 0.00 N ATOM 0 H ARG A 22 -0.681 -18.365 4.734 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.402 -18.617 1.904 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.911 -20.275 4.259 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.939 -20.749 2.922 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.807 -20.298 2.030 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.746 -21.468 3.334 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.694 -22.924 2.133 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.184 -21.669 1.012 1.00 0.00 H new ATOM 0 HE ARG A 22 1.551 -22.913 1.034 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.199 -21.435 -0.611 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.494 -21.634 -2.219 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.450 -23.172 -1.034 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.565 -22.614 -2.458 1.00 0.00 H new ATOM 353 N ASN A 23 -3.155 -17.523 2.902 1.00 0.00 N ATOM 354 CA ASN A 23 -4.514 -17.134 2.547 1.00 0.00 C ATOM 355 C ASN A 23 -4.627 -15.619 2.400 1.00 0.00 C ATOM 356 O ASN A 23 -5.452 -14.983 3.055 1.00 0.00 O ATOM 357 CB ASN A 23 -5.502 -17.629 3.605 1.00 0.00 C ATOM 358 CG ASN A 23 -6.811 -18.093 3.000 1.00 0.00 C ATOM 359 OD1 ASN A 23 -7.849 -17.453 3.174 1.00 0.00 O ATOM 360 ND2 ASN A 23 -6.772 -19.212 2.286 1.00 0.00 N ATOM 0 H ASN A 23 -2.758 -17.003 3.685 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.757 -17.593 1.589 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.052 -18.450 4.163 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.698 -16.828 4.318 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.624 -19.573 1.856 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.890 -19.711 2.167 1.00 0.00 H new ATOM 367 N CYS A 24 -3.794 -15.047 1.536 1.00 0.00 N ATOM 368 CA CYS A 24 -3.805 -13.608 1.306 1.00 0.00 C ATOM 369 C CYS A 24 -3.973 -13.295 -0.178 1.00 0.00 C ATOM 370 O CYS A 24 -3.001 -13.271 -0.932 1.00 0.00 O ATOM 371 CB CYS A 24 -2.513 -12.976 1.827 1.00 0.00 C ATOM 372 SG CYS A 24 -2.627 -11.180 2.113 1.00 0.00 S ATOM 0 H CYS A 24 -3.104 -15.558 0.985 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.652 -13.187 1.847 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.233 -13.465 2.760 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.713 -13.169 1.113 1.00 0.00 H new ATOM 377 N LYS A 25 -5.213 -13.053 -0.591 1.00 0.00 N ATOM 378 CA LYS A 25 -5.507 -12.737 -1.983 1.00 0.00 C ATOM 379 C LYS A 25 -4.791 -11.460 -2.407 1.00 0.00 C ATOM 380 O LYS A 25 -5.130 -10.366 -1.957 1.00 0.00 O ATOM 381 CB LYS A 25 -7.015 -12.589 -2.188 1.00 0.00 C ATOM 382 CG LYS A 25 -7.725 -13.908 -2.452 1.00 0.00 C ATOM 383 CD LYS A 25 -9.171 -13.867 -1.981 1.00 0.00 C ATOM 384 CE LYS A 25 -9.739 -15.266 -1.811 1.00 0.00 C ATOM 385 NZ LYS A 25 -8.690 -16.251 -1.430 1.00 0.00 N ATOM 0 H LYS A 25 -6.030 -13.070 0.019 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.147 -13.558 -2.604 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.450 -12.122 -1.304 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.195 -11.915 -3.025 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.695 -14.132 -3.518 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.198 -14.715 -1.942 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.232 -13.331 -1.034 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.774 -13.313 -2.700 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.517 -15.251 -1.048 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.211 -15.581 -2.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.141 -17.114 -1.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.116 -16.488 -2.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.079 -15.841 -0.695 1.00 0.00 H new ATOM 399 N PRO A 26 -3.784 -11.587 -3.281 1.00 0.00 N ATOM 400 CA PRO A 26 -3.009 -10.445 -3.770 1.00 0.00 C ATOM 401 C PRO A 26 -3.890 -9.285 -4.223 1.00 0.00 C ATOM 402 O PRO A 26 -4.424 -9.295 -5.331 1.00 0.00 O ATOM 403 CB PRO A 26 -2.242 -11.026 -4.957 1.00 0.00 C ATOM 404 CG PRO A 26 -2.091 -12.473 -4.635 1.00 0.00 C ATOM 405 CD PRO A 26 -3.322 -12.861 -3.861 1.00 0.00 C ATOM 0 HA PRO A 26 -2.373 -10.024 -2.992 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -2.787 -10.882 -5.890 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.272 -10.543 -5.077 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -2.000 -13.067 -5.544 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.190 -12.649 -4.047 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.079 -13.305 -4.508 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.094 -13.594 -3.087 1.00 0.00 H new ATOM 413 N MET A 27 -4.034 -8.283 -3.360 1.00 0.00 N ATOM 414 CA MET A 27 -4.844 -7.113 -3.677 1.00 0.00 C ATOM 415 C MET A 27 -3.960 -5.953 -4.125 1.00 0.00 C ATOM 416 O MET A 27 -3.577 -5.104 -3.318 1.00 0.00 O ATOM 417 CB MET A 27 -5.680 -6.698 -2.467 1.00 0.00 C ATOM 418 CG MET A 27 -7.168 -6.956 -2.636 1.00 0.00 C ATOM 419 SD MET A 27 -7.677 -6.971 -4.366 1.00 0.00 S ATOM 420 CE MET A 27 -8.731 -8.419 -4.397 1.00 0.00 C ATOM 0 H MET A 27 -3.600 -8.259 -2.437 1.00 0.00 H new ATOM 0 HA MET A 27 -5.516 -7.375 -4.495 1.00 0.00 H new ATOM 0 HB2 MET A 27 -5.324 -7.236 -1.589 1.00 0.00 H new ATOM 0 HB3 MET A 27 -5.524 -5.636 -2.275 1.00 0.00 H new ATOM 0 HG2 MET A 27 -7.422 -7.912 -2.178 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.729 -6.189 -2.103 1.00 0.00 H new ATOM 0 HE1 MET A 27 -9.024 -8.634 -5.425 1.00 0.00 H new ATOM 0 HE2 MET A 27 -8.190 -9.272 -3.988 1.00 0.00 H new ATOM 0 HE3 MET A 27 -9.622 -8.233 -3.797 1.00 0.00 H new ATOM 430 N ALA A 28 -3.637 -5.925 -5.414 1.00 0.00 N ATOM 431 CA ALA A 28 -2.796 -4.877 -5.970 1.00 0.00 C ATOM 432 C ALA A 28 -3.328 -3.498 -5.615 1.00 0.00 C ATOM 433 O ALA A 28 -4.374 -3.363 -4.984 1.00 0.00 O ATOM 434 CB ALA A 28 -2.699 -5.029 -7.481 1.00 0.00 C ATOM 0 H ALA A 28 -3.947 -6.620 -6.093 1.00 0.00 H new ATOM 0 HA ALA A 28 -1.801 -4.977 -5.536 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.067 -4.239 -7.886 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.266 -6.000 -7.722 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.695 -4.957 -7.919 1.00 0.00 H new ATOM 440 N TRP A 29 -2.598 -2.476 -6.037 1.00 0.00 N ATOM 441 CA TRP A 29 -2.983 -1.099 -5.784 1.00 0.00 C ATOM 442 C TRP A 29 -3.552 -0.936 -4.379 1.00 0.00 C ATOM 443 O TRP A 29 -4.757 -0.754 -4.201 1.00 0.00 O ATOM 444 CB TRP A 29 -4.004 -0.652 -6.824 1.00 0.00 C ATOM 445 CG TRP A 29 -3.825 -1.328 -8.149 1.00 0.00 C ATOM 446 CD1 TRP A 29 -4.756 -2.055 -8.834 1.00 0.00 C ATOM 447 CD2 TRP A 29 -2.637 -1.345 -8.945 1.00 0.00 C ATOM 448 NE1 TRP A 29 -4.219 -2.518 -10.013 1.00 0.00 N ATOM 449 CE2 TRP A 29 -2.918 -2.095 -10.102 1.00 0.00 C ATOM 450 CE3 TRP A 29 -1.361 -0.797 -8.792 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -1.970 -2.311 -11.099 1.00 0.00 C ATOM 452 CZ3 TRP A 29 -0.420 -1.012 -9.782 1.00 0.00 C ATOM 453 CH2 TRP A 29 -0.729 -1.761 -10.923 1.00 0.00 C ATOM 0 H TRP A 29 -1.729 -2.578 -6.561 1.00 0.00 H new ATOM 0 HA TRP A 29 -2.094 -0.473 -5.858 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -5.008 -0.856 -6.451 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -3.928 0.427 -6.960 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -5.766 -2.240 -8.499 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -4.708 -3.083 -10.707 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -1.114 -0.216 -7.916 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -2.205 -2.891 -11.979 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 0.570 -0.595 -9.673 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.027 -1.908 -11.680 1.00 0.00 H new ATOM 464 N THR A 30 -2.674 -0.997 -3.384 1.00 0.00 N ATOM 465 CA THR A 30 -3.084 -0.855 -1.991 1.00 0.00 C ATOM 466 C THR A 30 -1.982 -1.320 -1.045 1.00 0.00 C ATOM 467 O THR A 30 -1.198 -2.208 -1.378 1.00 0.00 O ATOM 468 CB THR A 30 -4.360 -1.656 -1.731 1.00 0.00 C ATOM 469 OG1 THR A 30 -4.448 -2.034 -0.370 1.00 0.00 O ATOM 470 CG2 THR A 30 -4.454 -2.915 -2.564 1.00 0.00 C ATOM 0 H THR A 30 -1.673 -1.144 -3.516 1.00 0.00 H new ATOM 0 HA THR A 30 -3.277 0.201 -1.804 1.00 0.00 H new ATOM 0 HB THR A 30 -5.179 -0.992 -2.009 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.993 -2.845 -0.290 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.382 -3.437 -2.331 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.440 -2.653 -3.622 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.607 -3.564 -2.340 1.00 0.00 H new ATOM 478 N TYR A 31 -1.935 -0.717 0.138 1.00 0.00 N ATOM 479 CA TYR A 31 -0.936 -1.070 1.139 1.00 0.00 C ATOM 480 C TYR A 31 -1.610 -1.501 2.438 1.00 0.00 C ATOM 481 O TYR A 31 -2.835 -1.466 2.553 1.00 0.00 O ATOM 482 CB TYR A 31 0.001 0.110 1.399 1.00 0.00 C ATOM 483 CG TYR A 31 -0.660 1.268 2.112 1.00 0.00 C ATOM 484 CD1 TYR A 31 -1.585 2.074 1.460 1.00 0.00 C ATOM 485 CD2 TYR A 31 -0.356 1.557 3.437 1.00 0.00 C ATOM 486 CE1 TYR A 31 -2.190 3.133 2.109 1.00 0.00 C ATOM 487 CE2 TYR A 31 -0.956 2.615 4.092 1.00 0.00 C ATOM 488 CZ TYR A 31 -1.872 3.400 3.423 1.00 0.00 C ATOM 489 OH TYR A 31 -2.471 4.455 4.072 1.00 0.00 O ATOM 0 H TYR A 31 -2.578 0.020 0.427 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.349 -1.905 0.757 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.848 -0.234 1.993 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.400 0.461 0.448 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.835 1.869 0.429 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.361 0.944 3.963 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.909 3.749 1.589 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -0.709 2.826 5.122 1.00 0.00 H new ATOM 0 HH TYR A 31 -3.444 4.342 4.050 1.00 0.00 H new ATOM 499 N CYS A 32 -0.807 -1.911 3.413 1.00 0.00 N ATOM 500 CA CYS A 32 -1.336 -2.353 4.699 1.00 0.00 C ATOM 501 C CYS A 32 -0.877 -1.436 5.829 1.00 0.00 C ATOM 502 O CYS A 32 -0.118 -0.492 5.611 1.00 0.00 O ATOM 503 CB CYS A 32 -0.898 -3.789 4.982 1.00 0.00 C ATOM 504 SG CYS A 32 -2.192 -5.033 4.672 1.00 0.00 S ATOM 0 H CYS A 32 0.210 -1.947 3.339 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.424 -2.312 4.648 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.030 -4.021 4.365 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.579 -3.863 6.022 1.00 0.00 H new ATOM 509 N GLU A 33 -1.348 -1.725 7.039 1.00 0.00 N ATOM 510 CA GLU A 33 -0.991 -0.932 8.210 1.00 0.00 C ATOM 511 C GLU A 33 0.386 -1.325 8.735 1.00 0.00 C ATOM 512 O GLU A 33 1.029 -0.561 9.452 1.00 0.00 O ATOM 513 CB GLU A 33 -2.039 -1.112 9.311 1.00 0.00 C ATOM 514 CG GLU A 33 -1.624 -0.527 10.650 1.00 0.00 C ATOM 515 CD GLU A 33 -2.804 -0.020 11.454 1.00 0.00 C ATOM 516 OE1 GLU A 33 -3.955 -0.329 11.080 1.00 0.00 O ATOM 517 OE2 GLU A 33 -2.578 0.688 12.459 1.00 0.00 O ATOM 0 H GLU A 33 -1.978 -2.503 7.234 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.961 0.116 7.913 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.971 -0.644 8.993 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.243 -2.175 9.436 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -1.096 -1.286 11.226 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -0.924 0.291 10.484 1.00 0.00 H new ATOM 524 N ASN A 34 0.830 -2.524 8.372 1.00 0.00 N ATOM 525 CA ASN A 34 2.131 -3.019 8.804 1.00 0.00 C ATOM 526 C ASN A 34 3.055 -3.237 7.611 1.00 0.00 C ATOM 527 O ASN A 34 2.692 -3.911 6.646 1.00 0.00 O ATOM 528 CB ASN A 34 1.971 -4.328 9.581 1.00 0.00 C ATOM 529 CG ASN A 34 2.979 -4.461 10.706 1.00 0.00 C ATOM 530 OD1 ASN A 34 2.937 -5.414 11.484 1.00 0.00 O ATOM 531 ND2 ASN A 34 3.894 -3.503 10.796 1.00 0.00 N ATOM 0 H ASN A 34 0.308 -3.170 7.780 1.00 0.00 H new ATOM 0 HA ASN A 34 2.577 -2.268 9.456 1.00 0.00 H new ATOM 0 HB2 ASN A 34 0.963 -4.382 9.992 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.082 -5.169 8.897 1.00 0.00 H new ATOM 0 HD21 ASN A 34 4.599 -3.539 11.532 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.891 -2.731 10.129 1.00 0.00 H new ATOM 538 N ARG A 35 4.250 -2.660 7.682 1.00 0.00 N ATOM 539 CA ARG A 35 5.225 -2.786 6.611 1.00 0.00 C ATOM 540 C ARG A 35 5.680 -4.233 6.460 1.00 0.00 C ATOM 541 O ARG A 35 6.658 -4.521 5.769 1.00 0.00 O ATOM 542 CB ARG A 35 6.425 -1.886 6.893 1.00 0.00 C ATOM 543 CG ARG A 35 6.562 -0.733 5.914 1.00 0.00 C ATOM 544 CD ARG A 35 7.734 0.166 6.268 1.00 0.00 C ATOM 545 NE ARG A 35 7.392 1.581 6.158 1.00 0.00 N ATOM 546 CZ ARG A 35 7.845 2.375 5.193 1.00 0.00 C ATOM 547 NH1 ARG A 35 8.657 1.895 4.261 1.00 0.00 N ATOM 548 NH2 ARG A 35 7.484 3.650 5.159 1.00 0.00 N ATOM 0 H ARG A 35 4.565 -2.099 8.474 1.00 0.00 H new ATOM 0 HA ARG A 35 4.755 -2.476 5.678 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.339 -1.486 7.903 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.334 -2.487 6.864 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.695 -1.125 4.906 1.00 0.00 H new ATOM 0 HG3 ARG A 35 5.642 -0.148 5.909 1.00 0.00 H new ATOM 0 HD2 ARG A 35 8.062 -0.050 7.285 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.573 -0.056 5.609 1.00 0.00 H new ATOM 0 HE ARG A 35 6.771 1.983 6.861 1.00 0.00 H new ATOM 0 HH11 ARG A 35 8.936 0.914 4.283 1.00 0.00 H new ATOM 0 HH12 ARG A 35 9.003 2.507 3.522 1.00 0.00 H new ATOM 0 HH21 ARG A 35 6.858 4.022 5.874 1.00 0.00 H new ATOM 0 HH22 ARG A 35 7.832 4.259 4.418 1.00 0.00 H new ATOM 562 N ASN A 36 4.959 -5.144 7.109 1.00 0.00 N ATOM 563 CA ASN A 36 5.281 -6.563 7.048 1.00 0.00 C ATOM 564 C ASN A 36 4.030 -7.378 6.762 1.00 0.00 C ATOM 565 O ASN A 36 4.096 -8.590 6.558 1.00 0.00 O ATOM 566 CB ASN A 36 5.916 -7.017 8.362 1.00 0.00 C ATOM 567 CG ASN A 36 6.904 -8.148 8.167 1.00 0.00 C ATOM 568 OD1 ASN A 36 7.216 -8.885 9.104 1.00 0.00 O ATOM 569 ND2 ASN A 36 7.405 -8.294 6.945 1.00 0.00 N ATOM 0 H ASN A 36 4.146 -4.922 7.684 1.00 0.00 H new ATOM 0 HA ASN A 36 5.994 -6.723 6.239 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.423 -6.172 8.828 1.00 0.00 H new ATOM 0 HB3 ASN A 36 5.133 -7.337 9.049 1.00 0.00 H new ATOM 0 HD21 ASN A 36 8.075 -9.039 6.754 1.00 0.00 H new ATOM 0 HD22 ASN A 36 7.119 -7.661 6.198 1.00 0.00 H new ATOM 576 N GLN A 37 2.886 -6.701 6.749 1.00 0.00 N ATOM 577 CA GLN A 37 1.610 -7.354 6.488 1.00 0.00 C ATOM 578 C GLN A 37 1.181 -7.140 5.041 1.00 0.00 C ATOM 579 O GLN A 37 1.468 -6.103 4.444 1.00 0.00 O ATOM 580 CB GLN A 37 0.540 -6.816 7.441 1.00 0.00 C ATOM 581 CG GLN A 37 -0.289 -7.907 8.097 1.00 0.00 C ATOM 582 CD GLN A 37 -1.222 -7.369 9.165 1.00 0.00 C ATOM 583 OE1 GLN A 37 -1.848 -6.324 8.988 1.00 0.00 O ATOM 584 NE2 GLN A 37 -1.317 -8.082 10.280 1.00 0.00 N ATOM 0 H GLN A 37 2.818 -5.697 6.917 1.00 0.00 H new ATOM 0 HA GLN A 37 1.729 -8.424 6.656 1.00 0.00 H new ATOM 0 HB2 GLN A 37 1.021 -6.220 8.216 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.123 -6.148 6.891 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.874 -8.422 7.335 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.377 -8.647 8.541 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -0.779 -8.942 10.383 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -1.928 -7.770 11.035 1.00 0.00 H new ATOM 593 N LYS A 38 0.495 -8.131 4.480 1.00 0.00 N ATOM 594 CA LYS A 38 0.031 -8.059 3.103 1.00 0.00 C ATOM 595 C LYS A 38 -1.441 -7.663 3.038 1.00 0.00 C ATOM 596 O LYS A 38 -2.199 -7.906 3.978 1.00 0.00 O ATOM 597 CB LYS A 38 0.238 -9.408 2.415 1.00 0.00 C ATOM 598 CG LYS A 38 0.962 -10.423 3.284 1.00 0.00 C ATOM 599 CD LYS A 38 1.459 -11.602 2.464 1.00 0.00 C ATOM 600 CE LYS A 38 0.476 -12.760 2.504 1.00 0.00 C ATOM 601 NZ LYS A 38 0.487 -13.541 1.234 1.00 0.00 N ATOM 0 H LYS A 38 0.249 -8.996 4.962 1.00 0.00 H new ATOM 0 HA LYS A 38 0.611 -7.294 2.587 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -0.732 -9.813 2.127 1.00 0.00 H new ATOM 0 HB3 LYS A 38 0.805 -9.256 1.497 1.00 0.00 H new ATOM 0 HG2 LYS A 38 1.805 -9.943 3.781 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.291 -10.779 4.066 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.613 -11.289 1.431 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.426 -11.930 2.845 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.723 -13.418 3.337 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -0.528 -12.378 2.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -0.120 -14.379 1.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 0.129 -12.948 0.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.459 -13.841 1.020 1.00 0.00 H new ATOM 615 N CYS A 39 -1.840 -7.058 1.925 1.00 0.00 N ATOM 616 CA CYS A 39 -3.223 -6.634 1.740 1.00 0.00 C ATOM 617 C CYS A 39 -3.918 -7.485 0.686 1.00 0.00 C ATOM 618 O CYS A 39 -3.734 -7.290 -0.516 1.00 0.00 O ATOM 619 CB CYS A 39 -3.284 -5.164 1.339 1.00 0.00 C ATOM 620 SG CYS A 39 -4.961 -4.564 0.953 1.00 0.00 S ATOM 0 H CYS A 39 -1.226 -6.850 1.138 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.741 -6.765 2.690 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -2.872 -4.561 2.148 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -2.646 -5.009 0.469 1.00 0.00 H new ATOM 625 N CYS A 40 -4.711 -8.434 1.154 1.00 0.00 N ATOM 626 CA CYS A 40 -5.438 -9.330 0.278 1.00 0.00 C ATOM 627 C CYS A 40 -6.904 -8.919 0.169 1.00 0.00 C ATOM 628 O CYS A 40 -7.364 -8.031 0.884 1.00 0.00 O ATOM 629 CB CYS A 40 -5.334 -10.754 0.812 1.00 0.00 C ATOM 630 SG CYS A 40 -4.601 -10.870 2.477 1.00 0.00 S ATOM 0 H CYS A 40 -4.867 -8.603 2.148 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.998 -9.278 -0.718 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -6.330 -11.197 0.833 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -4.736 -11.348 0.121 1.00 0.00 H new ATOM 635 N GLU A 41 -7.630 -9.572 -0.732 1.00 0.00 N ATOM 636 CA GLU A 41 -9.043 -9.276 -0.936 1.00 0.00 C ATOM 637 C GLU A 41 -9.821 -9.418 0.369 1.00 0.00 C ATOM 638 O GLU A 41 -10.182 -8.423 0.999 1.00 0.00 O ATOM 639 CB GLU A 41 -9.633 -10.207 -1.997 1.00 0.00 C ATOM 640 CG GLU A 41 -10.970 -10.813 -1.597 1.00 0.00 C ATOM 641 CD GLU A 41 -11.957 -10.853 -2.747 1.00 0.00 C ATOM 642 OE1 GLU A 41 -11.683 -11.557 -3.742 1.00 0.00 O ATOM 643 OE2 GLU A 41 -13.006 -10.181 -2.654 1.00 0.00 O ATOM 0 H GLU A 41 -7.263 -10.310 -1.333 1.00 0.00 H new ATOM 0 HA GLU A 41 -9.127 -8.245 -1.280 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -9.758 -9.652 -2.927 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -8.925 -11.011 -2.198 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -10.810 -11.825 -1.225 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -11.396 -10.235 -0.777 1.00 0.00 H new ATOM 650 N TYR A 42 -10.077 -10.658 0.766 1.00 0.00 N ATOM 651 CA TYR A 42 -10.814 -10.931 1.994 1.00 0.00 C ATOM 652 C TYR A 42 -9.957 -11.721 2.978 1.00 0.00 C ATOM 653 O TYR A 42 -8.722 -11.758 2.789 1.00 0.00 O ATOM 654 CB TYR A 42 -12.095 -11.700 1.682 1.00 0.00 C ATOM 655 CG TYR A 42 -12.827 -12.186 2.914 1.00 0.00 C ATOM 656 CD1 TYR A 42 -12.842 -11.432 4.080 1.00 0.00 C ATOM 657 CD2 TYR A 42 -13.504 -13.399 2.907 1.00 0.00 C ATOM 658 CE1 TYR A 42 -13.510 -11.874 5.206 1.00 0.00 C ATOM 659 CE2 TYR A 42 -14.175 -13.847 4.029 1.00 0.00 C ATOM 660 CZ TYR A 42 -14.176 -13.081 5.175 1.00 0.00 C ATOM 661 OH TYR A 42 -14.843 -13.524 6.295 1.00 0.00 O ATOM 662 OXT TYR A 42 -10.527 -12.296 3.929 1.00 0.00 O ATOM 0 H TYR A 42 -9.785 -11.491 0.255 1.00 0.00 H new ATOM 0 HA TYR A 42 -11.075 -9.977 2.453 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -12.761 -11.060 1.103 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -11.850 -12.557 1.054 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -12.323 -10.485 4.107 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -13.506 -14.001 2.011 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -13.510 -11.277 6.106 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -14.696 -14.793 4.008 1.00 0.00 H new ATOM 0 HH TYR A 42 -15.260 -14.390 6.106 1.00 0.00 H new