USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 317 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 18 LYS NZ :NH3+ 159:sc= 0.144 (180deg=-0.483) USER MOD Set 1.2: A 22 ASN : amide:sc= 0.222 K(o=0.37,f=-1.2) USER MOD Set 2.1: A 15 GLN : amide:sc= 0.79 K(o=1.5,f=0.37) USER MOD Set 2.2: A 31 TYR OH : rot 30:sc= 0.718 USER MOD Single : A 13 GLN : amide:sc= -0.908 K(o=-0.91,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= -0.0345 USER MOD Single : A 26 GLN : amide:sc= -1.72 K(o=-1.7,f=-0.32) USER MOD Single : A 29 CYS SG : rot -94:sc= 0.275 USER MOD Single : A 32 GLN : amide:sc= 0.428 K(o=0.43,f=-7.7!) USER MOD Single : A 33 GLN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 38 SER OG : rot 18:sc= 0.305 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 105 N ARG A 6 13.736 -4.928 6.077 1.00 0.00 N ATOM 106 CA ARG A 6 12.490 -5.599 5.750 1.00 0.00 C ATOM 107 C ARG A 6 11.359 -5.120 6.656 1.00 0.00 C ATOM 108 O ARG A 6 10.237 -4.963 6.201 1.00 0.00 O ATOM 109 CB ARG A 6 12.645 -7.117 5.893 1.00 0.00 C ATOM 110 CG ARG A 6 11.582 -7.913 5.155 1.00 0.00 C ATOM 111 CD ARG A 6 11.489 -9.337 5.678 1.00 0.00 C ATOM 112 NE ARG A 6 10.789 -9.391 6.962 1.00 0.00 N ATOM 113 CZ ARG A 6 11.339 -9.783 8.109 1.00 0.00 C ATOM 114 NH1 ARG A 6 12.598 -10.207 8.142 1.00 0.00 N ATOM 115 NH2 ARG A 6 10.617 -9.761 9.225 1.00 0.00 N ATOM 0 HA ARG A 6 12.243 -5.356 4.717 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.627 -7.409 5.522 1.00 0.00 H new ATOM 0 HB3 ARG A 6 12.613 -7.378 6.951 1.00 0.00 H new ATOM 0 HG2 ARG A 6 10.616 -7.420 5.264 1.00 0.00 H new ATOM 0 HG3 ARG A 6 11.813 -7.930 4.090 1.00 0.00 H new ATOM 0 HD2 ARG A 6 10.967 -9.960 4.951 1.00 0.00 H new ATOM 0 HD3 ARG A 6 12.491 -9.751 5.791 1.00 0.00 H new ATOM 0 HE ARG A 6 9.809 -9.108 6.979 1.00 0.00 H new ATOM 0 HH11 ARG A 6 13.150 -10.234 7.285 1.00 0.00 H new ATOM 0 HH12 ARG A 6 13.013 -10.506 9.025 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.648 -9.445 9.199 1.00 0.00 H new ATOM 0 HH22 ARG A 6 11.033 -10.060 10.107 1.00 0.00 H new ATOM 129 N ASP A 7 11.680 -4.864 7.925 1.00 0.00 N ATOM 130 CA ASP A 7 10.675 -4.558 8.954 1.00 0.00 C ATOM 131 C ASP A 7 9.664 -3.502 8.510 1.00 0.00 C ATOM 132 O ASP A 7 8.463 -3.779 8.414 1.00 0.00 O ATOM 133 CB ASP A 7 11.348 -4.079 10.242 1.00 0.00 C ATOM 134 CG ASP A 7 12.013 -5.193 11.023 1.00 0.00 C ATOM 135 OD1 ASP A 7 11.354 -6.217 11.287 1.00 0.00 O ATOM 136 OD2 ASP A 7 13.183 -5.024 11.419 1.00 0.00 O ATOM 0 H ASP A 7 12.639 -4.862 8.271 1.00 0.00 H new ATOM 0 HA ASP A 7 10.135 -5.489 9.128 1.00 0.00 H new ATOM 0 HB2 ASP A 7 12.094 -3.324 9.994 1.00 0.00 H new ATOM 0 HB3 ASP A 7 10.603 -3.596 10.875 1.00 0.00 H new ATOM 141 N ARG A 8 10.147 -2.298 8.230 1.00 0.00 N ATOM 142 CA ARG A 8 9.258 -1.175 7.954 1.00 0.00 C ATOM 143 C ARG A 8 8.516 -1.367 6.628 1.00 0.00 C ATOM 144 O ARG A 8 7.474 -0.761 6.399 1.00 0.00 O ATOM 145 CB ARG A 8 10.042 0.147 7.957 1.00 0.00 C ATOM 146 CG ARG A 8 10.790 0.448 6.665 1.00 0.00 C ATOM 147 CD ARG A 8 11.726 1.643 6.822 1.00 0.00 C ATOM 148 NE ARG A 8 11.134 2.710 7.636 1.00 0.00 N ATOM 149 CZ ARG A 8 11.409 4.010 7.500 1.00 0.00 C ATOM 150 NH1 ARG A 8 12.177 4.442 6.508 1.00 0.00 N ATOM 151 NH2 ARG A 8 10.896 4.879 8.361 1.00 0.00 N ATOM 0 H ARG A 8 11.141 -2.074 8.188 1.00 0.00 H new ATOM 0 HA ARG A 8 8.511 -1.134 8.747 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.349 0.964 8.158 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.758 0.127 8.779 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.365 -0.428 6.364 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.074 0.648 5.868 1.00 0.00 H new ATOM 0 HD2 ARG A 8 12.658 1.314 7.281 1.00 0.00 H new ATOM 0 HD3 ARG A 8 11.977 2.037 5.837 1.00 0.00 H new ATOM 0 HE ARG A 8 10.465 2.440 8.357 1.00 0.00 H new ATOM 0 HH11 ARG A 8 12.565 3.779 5.838 1.00 0.00 H new ATOM 0 HH12 ARG A 8 12.379 5.438 6.416 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.297 4.553 9.119 1.00 0.00 H new ATOM 0 HH22 ARG A 8 11.101 5.874 8.265 1.00 0.00 H new ATOM 165 N LEU A 9 9.047 -2.231 5.773 1.00 0.00 N ATOM 166 CA LEU A 9 8.430 -2.511 4.481 1.00 0.00 C ATOM 167 C LEU A 9 7.439 -3.662 4.599 1.00 0.00 C ATOM 168 O LEU A 9 6.404 -3.676 3.937 1.00 0.00 O ATOM 169 CB LEU A 9 9.504 -2.845 3.451 1.00 0.00 C ATOM 170 CG LEU A 9 10.483 -1.714 3.150 1.00 0.00 C ATOM 171 CD1 LEU A 9 11.575 -2.203 2.216 1.00 0.00 C ATOM 172 CD2 LEU A 9 9.750 -0.530 2.544 1.00 0.00 C ATOM 0 H LEU A 9 9.906 -2.752 5.951 1.00 0.00 H new ATOM 0 HA LEU A 9 7.889 -1.623 4.154 1.00 0.00 H new ATOM 0 HB2 LEU A 9 10.068 -3.709 3.803 1.00 0.00 H new ATOM 0 HB3 LEU A 9 9.016 -3.140 2.522 1.00 0.00 H new ATOM 0 HG LEU A 9 10.945 -1.390 4.083 1.00 0.00 H new ATOM 0 HD11 LEU A 9 12.268 -1.388 2.008 1.00 0.00 H new ATOM 0 HD12 LEU A 9 12.114 -3.026 2.685 1.00 0.00 H new ATOM 0 HD13 LEU A 9 11.129 -2.547 1.283 1.00 0.00 H new ATOM 0 HD21 LEU A 9 10.461 0.269 2.334 1.00 0.00 H new ATOM 0 HD22 LEU A 9 9.266 -0.837 1.617 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.997 -0.171 3.245 1.00 0.00 H new ATOM 184 N GLU A 10 7.770 -4.611 5.458 1.00 0.00 N ATOM 185 CA GLU A 10 6.918 -5.757 5.738 1.00 0.00 C ATOM 186 C GLU A 10 5.568 -5.289 6.273 1.00 0.00 C ATOM 187 O GLU A 10 4.524 -5.865 5.968 1.00 0.00 O ATOM 188 CB GLU A 10 7.634 -6.659 6.751 1.00 0.00 C ATOM 189 CG GLU A 10 6.845 -7.872 7.200 1.00 0.00 C ATOM 190 CD GLU A 10 7.690 -8.819 8.028 1.00 0.00 C ATOM 191 OE1 GLU A 10 8.072 -8.461 9.162 1.00 0.00 O ATOM 192 OE2 GLU A 10 8.006 -9.920 7.533 1.00 0.00 O ATOM 0 H GLU A 10 8.643 -4.609 5.985 1.00 0.00 H new ATOM 0 HA GLU A 10 6.731 -6.322 4.825 1.00 0.00 H new ATOM 0 HB2 GLU A 10 8.573 -6.997 6.313 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.887 -6.064 7.629 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.983 -7.549 7.784 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.459 -8.398 6.327 1.00 0.00 H new ATOM 199 N ARG A 11 5.598 -4.207 7.036 1.00 0.00 N ATOM 200 CA ARG A 11 4.386 -3.644 7.601 1.00 0.00 C ATOM 201 C ARG A 11 3.810 -2.585 6.674 1.00 0.00 C ATOM 202 O ARG A 11 2.603 -2.351 6.661 1.00 0.00 O ATOM 203 CB ARG A 11 4.649 -3.090 8.999 1.00 0.00 C ATOM 204 CG ARG A 11 4.896 -4.196 10.010 1.00 0.00 C ATOM 205 CD ARG A 11 5.007 -3.675 11.433 1.00 0.00 C ATOM 206 NE ARG A 11 6.307 -3.066 11.715 1.00 0.00 N ATOM 207 CZ ARG A 11 7.383 -3.753 12.099 1.00 0.00 C ATOM 208 NH1 ARG A 11 7.363 -5.081 12.125 1.00 0.00 N ATOM 209 NH2 ARG A 11 8.487 -3.109 12.447 1.00 0.00 N ATOM 0 H ARG A 11 6.451 -3.702 7.277 1.00 0.00 H new ATOM 0 HA ARG A 11 3.644 -4.436 7.699 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.513 -2.426 8.970 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.796 -2.490 9.318 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.084 -4.921 9.955 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.813 -4.724 9.748 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.221 -2.940 11.608 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.837 -4.496 12.130 1.00 0.00 H new ATOM 0 HE ARG A 11 6.395 -2.055 11.612 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.519 -5.584 11.850 1.00 0.00 H new ATOM 0 HH12 ARG A 11 8.191 -5.598 12.420 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.513 -2.090 12.421 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.312 -3.632 12.741 1.00 0.00 H new ATOM 223 N ALA A 12 4.678 -1.968 5.879 1.00 0.00 N ATOM 224 CA ALA A 12 4.237 -1.063 4.823 1.00 0.00 C ATOM 225 C ALA A 12 3.416 -1.828 3.797 1.00 0.00 C ATOM 226 O ALA A 12 2.507 -1.278 3.180 1.00 0.00 O ATOM 227 CB ALA A 12 5.420 -0.394 4.143 1.00 0.00 C ATOM 0 H ALA A 12 5.690 -2.078 5.946 1.00 0.00 H new ATOM 0 HA ALA A 12 3.622 -0.286 5.276 1.00 0.00 H new ATOM 0 HB1 ALA A 12 5.060 0.274 3.361 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.986 0.179 4.878 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.064 -1.155 3.702 1.00 0.00 H new ATOM 233 N GLN A 13 3.749 -3.103 3.632 1.00 0.00 N ATOM 234 CA GLN A 13 3.029 -3.979 2.714 1.00 0.00 C ATOM 235 C GLN A 13 1.559 -4.076 3.118 1.00 0.00 C ATOM 236 O GLN A 13 0.663 -4.012 2.279 1.00 0.00 O ATOM 237 CB GLN A 13 3.669 -5.372 2.706 1.00 0.00 C ATOM 238 CG GLN A 13 3.060 -6.333 1.695 1.00 0.00 C ATOM 239 CD GLN A 13 3.661 -7.727 1.774 1.00 0.00 C ATOM 240 OE1 GLN A 13 2.993 -8.719 1.482 1.00 0.00 O ATOM 241 NE2 GLN A 13 4.922 -7.812 2.173 1.00 0.00 N ATOM 0 H GLN A 13 4.518 -3.556 4.125 1.00 0.00 H new ATOM 0 HA GLN A 13 3.087 -3.559 1.710 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.734 -5.269 2.497 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.580 -5.806 3.702 1.00 0.00 H new ATOM 0 HG2 GLN A 13 1.985 -6.396 1.862 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.204 -5.936 0.690 1.00 0.00 H new ATOM 0 HE21 GLN A 13 5.441 -6.966 2.406 1.00 0.00 H new ATOM 0 HE22 GLN A 13 5.373 -8.724 2.247 1.00 0.00 H new ATOM 250 N SER A 14 1.322 -4.208 4.418 1.00 0.00 N ATOM 251 CA SER A 14 -0.032 -4.302 4.939 1.00 0.00 C ATOM 252 C SER A 14 -0.675 -2.917 5.016 1.00 0.00 C ATOM 253 O SER A 14 -1.857 -2.750 4.712 1.00 0.00 O ATOM 254 CB SER A 14 -0.007 -4.950 6.322 1.00 0.00 C ATOM 255 OG SER A 14 0.763 -6.144 6.304 1.00 0.00 O ATOM 0 H SER A 14 2.052 -4.252 5.129 1.00 0.00 H new ATOM 0 HA SER A 14 -0.627 -4.918 4.265 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.411 -4.253 7.048 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.025 -5.173 6.643 1.00 0.00 H new ATOM 0 HG SER A 14 0.768 -6.543 7.199 1.00 0.00 H new ATOM 261 N GLN A 15 0.124 -1.929 5.412 1.00 0.00 N ATOM 262 CA GLN A 15 -0.343 -0.554 5.535 1.00 0.00 C ATOM 263 C GLN A 15 -0.832 -0.028 4.190 1.00 0.00 C ATOM 264 O GLN A 15 -1.874 0.620 4.112 1.00 0.00 O ATOM 265 CB GLN A 15 0.780 0.340 6.064 1.00 0.00 C ATOM 266 CG GLN A 15 0.344 1.765 6.366 1.00 0.00 C ATOM 267 CD GLN A 15 -0.582 1.848 7.563 1.00 0.00 C ATOM 268 OE1 GLN A 15 -1.802 1.773 7.431 1.00 0.00 O ATOM 269 NE2 GLN A 15 -0.004 2.006 8.743 1.00 0.00 N ATOM 0 H GLN A 15 1.106 -2.059 5.655 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.175 -0.538 6.239 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.188 -0.105 6.972 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.587 0.365 5.331 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.225 2.380 6.549 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.159 2.180 5.493 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.012 2.064 8.809 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.575 2.070 9.586 1.00 0.00 H new ATOM 278 N GLY A 16 -0.074 -0.316 3.136 1.00 0.00 N ATOM 279 CA GLY A 16 -0.444 0.122 1.804 1.00 0.00 C ATOM 280 C GLY A 16 -1.770 -0.447 1.366 1.00 0.00 C ATOM 281 O GLY A 16 -2.585 0.247 0.759 1.00 0.00 O ATOM 0 H GLY A 16 0.795 -0.848 3.183 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.492 1.211 1.782 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.330 -0.177 1.097 1.00 0.00 H new ATOM 285 N TYR A 17 -1.993 -1.712 1.689 1.00 0.00 N ATOM 286 CA TYR A 17 -3.247 -2.366 1.368 1.00 0.00 C ATOM 287 C TYR A 17 -4.402 -1.640 2.052 1.00 0.00 C ATOM 288 O TYR A 17 -5.393 -1.288 1.413 1.00 0.00 O ATOM 289 CB TYR A 17 -3.211 -3.834 1.796 1.00 0.00 C ATOM 290 CG TYR A 17 -4.385 -4.643 1.293 1.00 0.00 C ATOM 291 CD1 TYR A 17 -5.571 -4.706 2.011 1.00 0.00 C ATOM 292 CD2 TYR A 17 -4.301 -5.343 0.098 1.00 0.00 C ATOM 293 CE1 TYR A 17 -6.642 -5.445 1.553 1.00 0.00 C ATOM 294 CE2 TYR A 17 -5.369 -6.086 -0.370 1.00 0.00 C ATOM 295 CZ TYR A 17 -6.540 -6.133 0.363 1.00 0.00 C ATOM 296 OH TYR A 17 -7.618 -6.861 -0.091 1.00 0.00 O ATOM 0 H TYR A 17 -1.319 -2.305 2.174 1.00 0.00 H new ATOM 0 HA TYR A 17 -3.396 -2.328 0.289 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.288 -4.286 1.434 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -3.186 -3.885 2.884 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -5.657 -4.168 2.943 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -3.387 -5.307 -0.476 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -7.557 -5.484 2.125 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -5.289 -6.626 -1.302 1.00 0.00 H new ATOM 0 HH TYR A 17 -7.389 -7.287 -0.943 1.00 0.00 H new ATOM 306 N LYS A 18 -4.252 -1.397 3.351 1.00 0.00 N ATOM 307 CA LYS A 18 -5.269 -0.684 4.115 1.00 0.00 C ATOM 308 C LYS A 18 -5.433 0.734 3.588 1.00 0.00 C ATOM 309 O LYS A 18 -6.539 1.264 3.547 1.00 0.00 O ATOM 310 CB LYS A 18 -4.909 -0.644 5.601 1.00 0.00 C ATOM 311 CG LYS A 18 -5.958 0.050 6.452 1.00 0.00 C ATOM 312 CD LYS A 18 -5.556 0.113 7.913 1.00 0.00 C ATOM 313 CE LYS A 18 -6.673 0.694 8.765 1.00 0.00 C ATOM 314 NZ LYS A 18 -7.904 -0.139 8.704 1.00 0.00 N ATOM 0 H LYS A 18 -3.438 -1.683 3.895 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.211 -1.220 3.999 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.773 -1.663 5.963 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.954 -0.132 5.723 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.118 1.061 6.077 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.907 -0.479 6.360 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.307 -0.887 8.268 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.659 0.722 8.020 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.338 0.773 9.799 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.901 1.705 8.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.500 0.061 9.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.431 0.084 7.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.642 -1.146 8.701 1.00 0.00 H new ATOM 328 N ALA A 19 -4.330 1.338 3.175 1.00 0.00 N ATOM 329 CA ALA A 19 -4.355 2.682 2.619 1.00 0.00 C ATOM 330 C ALA A 19 -5.150 2.720 1.321 1.00 0.00 C ATOM 331 O ALA A 19 -5.631 3.770 0.910 1.00 0.00 O ATOM 332 CB ALA A 19 -2.948 3.195 2.396 1.00 0.00 C ATOM 0 H ALA A 19 -3.402 0.917 3.215 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.849 3.335 3.339 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.989 4.202 1.980 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.414 3.217 3.346 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.426 2.536 1.702 1.00 0.00 H new ATOM 338 N GLY A 20 -5.289 1.573 0.682 1.00 0.00 N ATOM 339 CA GLY A 20 -6.129 1.483 -0.489 1.00 0.00 C ATOM 340 C GLY A 20 -7.591 1.692 -0.153 1.00 0.00 C ATOM 341 O GLY A 20 -8.305 2.405 -0.859 1.00 0.00 O ATOM 0 H GLY A 20 -4.835 0.701 0.954 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -5.814 2.228 -1.220 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -6.000 0.506 -0.954 1.00 0.00 H new ATOM 345 N LEU A 21 -8.031 1.075 0.938 1.00 0.00 N ATOM 346 CA LEU A 21 -9.421 1.175 1.368 1.00 0.00 C ATOM 347 C LEU A 21 -9.636 2.423 2.220 1.00 0.00 C ATOM 348 O LEU A 21 -10.574 3.194 2.000 1.00 0.00 O ATOM 349 CB LEU A 21 -9.843 -0.062 2.183 1.00 0.00 C ATOM 350 CG LEU A 21 -9.783 -1.423 1.468 1.00 0.00 C ATOM 351 CD1 LEU A 21 -10.254 -1.314 0.028 1.00 0.00 C ATOM 352 CD2 LEU A 21 -8.387 -2.016 1.537 1.00 0.00 C ATOM 0 H LEU A 21 -7.444 0.499 1.542 1.00 0.00 H new ATOM 0 HA LEU A 21 -10.032 1.236 0.468 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.210 -0.116 3.069 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.864 0.093 2.530 1.00 0.00 H new ATOM 0 HG LEU A 21 -10.463 -2.097 1.990 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.199 -2.293 -0.448 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -11.284 -0.958 0.008 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -9.617 -0.612 -0.511 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -8.374 -2.977 1.024 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.680 -1.339 1.057 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -8.103 -2.158 2.580 1.00 0.00 H new ATOM 364 N ASN A 22 -8.759 2.615 3.194 1.00 0.00 N ATOM 365 CA ASN A 22 -8.921 3.667 4.181 1.00 0.00 C ATOM 366 C ASN A 22 -8.103 4.906 3.853 1.00 0.00 C ATOM 367 O ASN A 22 -8.555 6.027 4.077 1.00 0.00 O ATOM 368 CB ASN A 22 -8.490 3.168 5.555 1.00 0.00 C ATOM 369 CG ASN A 22 -9.367 2.061 6.103 1.00 0.00 C ATOM 370 OD1 ASN A 22 -9.061 0.878 5.956 1.00 0.00 O ATOM 371 ND2 ASN A 22 -10.464 2.435 6.735 1.00 0.00 N ATOM 0 H ASN A 22 -7.920 2.048 3.321 1.00 0.00 H new ATOM 0 HA ASN A 22 -9.977 3.936 4.174 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.462 2.810 5.496 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -8.496 4.004 6.254 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -11.094 1.733 7.123 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -10.682 3.426 6.836 1.00 0.00 H new ATOM 378 N GLY A 23 -6.901 4.710 3.322 1.00 0.00 N ATOM 379 CA GLY A 23 -5.969 5.822 3.182 1.00 0.00 C ATOM 380 C GLY A 23 -6.236 6.646 1.945 1.00 0.00 C ATOM 381 O GLY A 23 -5.681 7.733 1.780 1.00 0.00 O ATOM 0 H GLY A 23 -6.554 3.811 2.988 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.036 6.461 4.062 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.950 5.436 3.145 1.00 0.00 H new ATOM 385 N ARG A 24 -7.102 6.110 1.091 1.00 0.00 N ATOM 386 CA ARG A 24 -7.464 6.718 -0.191 1.00 0.00 C ATOM 387 C ARG A 24 -6.283 6.786 -1.167 1.00 0.00 C ATOM 388 O ARG A 24 -6.296 6.130 -2.209 1.00 0.00 O ATOM 389 CB ARG A 24 -8.051 8.119 0.011 1.00 0.00 C ATOM 390 CG ARG A 24 -8.360 8.835 -1.296 1.00 0.00 C ATOM 391 CD ARG A 24 -8.756 10.283 -1.071 1.00 0.00 C ATOM 392 NE ARG A 24 -10.037 10.413 -0.378 1.00 0.00 N ATOM 393 CZ ARG A 24 -10.855 11.452 -0.534 1.00 0.00 C ATOM 394 NH1 ARG A 24 -10.520 12.451 -1.344 1.00 0.00 N ATOM 395 NH2 ARG A 24 -12.004 11.492 0.119 1.00 0.00 N ATOM 0 H ARG A 24 -7.581 5.227 1.270 1.00 0.00 H new ATOM 0 HA ARG A 24 -8.220 6.070 -0.633 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.965 8.041 0.600 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -7.349 8.720 0.590 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -7.486 8.795 -1.947 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.166 8.315 -1.813 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -7.980 10.782 -0.490 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -8.813 10.794 -2.032 1.00 0.00 H new ATOM 0 HE ARG A 24 -10.319 9.668 0.259 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.634 12.423 -1.848 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.149 13.245 -1.461 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.263 10.727 0.742 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.631 12.288 -0.000 1.00 0.00 H new ATOM 409 N SER A 25 -5.264 7.556 -0.814 1.00 0.00 N ATOM 410 CA SER A 25 -4.213 7.933 -1.755 1.00 0.00 C ATOM 411 C SER A 25 -2.822 7.471 -1.325 1.00 0.00 C ATOM 412 O SER A 25 -2.634 6.916 -0.242 1.00 0.00 O ATOM 413 CB SER A 25 -4.208 9.451 -1.915 1.00 0.00 C ATOM 414 OG SER A 25 -5.345 9.895 -2.638 1.00 0.00 O ATOM 0 H SER A 25 -5.140 7.936 0.125 1.00 0.00 H new ATOM 0 HA SER A 25 -4.436 7.435 -2.698 1.00 0.00 H new ATOM 0 HB2 SER A 25 -4.192 9.923 -0.932 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.301 9.762 -2.433 1.00 0.00 H new ATOM 0 HG SER A 25 -5.317 10.871 -2.724 1.00 0.00 H new ATOM 420 N GLN A 26 -1.853 7.741 -2.201 1.00 0.00 N ATOM 421 CA GLN A 26 -0.446 7.415 -1.976 1.00 0.00 C ATOM 422 C GLN A 26 0.223 8.526 -1.189 1.00 0.00 C ATOM 423 O GLN A 26 1.381 8.423 -0.803 1.00 0.00 O ATOM 424 CB GLN A 26 0.260 7.262 -3.317 1.00 0.00 C ATOM 425 CG GLN A 26 -0.529 6.442 -4.319 1.00 0.00 C ATOM 426 CD GLN A 26 0.056 6.501 -5.718 1.00 0.00 C ATOM 427 OE1 GLN A 26 -0.666 6.383 -6.708 1.00 0.00 O ATOM 428 NE2 GLN A 26 1.363 6.697 -5.810 1.00 0.00 N ATOM 0 H GLN A 26 -2.026 8.197 -3.097 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.383 6.483 -1.414 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.449 8.251 -3.735 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.231 6.792 -3.157 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.561 5.404 -3.987 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.558 6.801 -4.345 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.926 6.790 -4.964 1.00 0.00 H new ATOM 0 HE22 GLN A 26 1.807 6.755 -6.727 1.00 0.00 H new ATOM 437 N GLU A 27 -0.527 9.594 -0.973 1.00 0.00 N ATOM 438 CA GLU A 27 -0.059 10.736 -0.197 1.00 0.00 C ATOM 439 C GLU A 27 0.224 10.310 1.244 1.00 0.00 C ATOM 440 O GLU A 27 0.996 10.946 1.962 1.00 0.00 O ATOM 441 CB GLU A 27 -1.122 11.839 -0.231 1.00 0.00 C ATOM 442 CG GLU A 27 -0.701 13.130 0.447 1.00 0.00 C ATOM 443 CD GLU A 27 -1.788 14.184 0.417 1.00 0.00 C ATOM 444 OE1 GLU A 27 -1.862 14.937 -0.576 1.00 0.00 O ATOM 445 OE2 GLU A 27 -2.569 14.270 1.389 1.00 0.00 O ATOM 0 H GLU A 27 -1.477 9.696 -1.329 1.00 0.00 H new ATOM 0 HA GLU A 27 0.866 11.117 -0.629 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -1.375 12.053 -1.270 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.029 11.469 0.248 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.431 12.921 1.482 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.191 13.519 -0.043 1.00 0.00 H new ATOM 452 N ALA A 28 -0.384 9.203 1.635 1.00 0.00 N ATOM 453 CA ALA A 28 -0.302 8.713 2.998 1.00 0.00 C ATOM 454 C ALA A 28 0.706 7.569 3.124 1.00 0.00 C ATOM 455 O ALA A 28 0.460 6.597 3.842 1.00 0.00 O ATOM 456 CB ALA A 28 -1.683 8.257 3.438 1.00 0.00 C ATOM 0 H ALA A 28 -0.948 8.620 1.016 1.00 0.00 H new ATOM 0 HA ALA A 28 0.046 9.520 3.643 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.635 7.886 4.462 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.376 9.097 3.389 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.030 7.461 2.780 1.00 0.00 H new ATOM 462 N CYS A 29 1.840 7.687 2.437 1.00 0.00 N ATOM 463 CA CYS A 29 2.880 6.671 2.489 1.00 0.00 C ATOM 464 C CYS A 29 4.084 7.163 3.320 1.00 0.00 C ATOM 465 O CYS A 29 5.079 7.640 2.776 1.00 0.00 O ATOM 466 CB CYS A 29 3.297 6.318 1.058 1.00 0.00 C ATOM 467 SG CYS A 29 4.051 7.681 0.140 1.00 0.00 S ATOM 0 H CYS A 29 2.059 8.481 1.836 1.00 0.00 H new ATOM 0 HA CYS A 29 2.496 5.777 2.980 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.001 5.486 1.093 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.420 5.970 0.512 1.00 0.00 H new ATOM 0 HG CYS A 29 3.140 8.290 -0.559 1.00 0.00 H new ATOM 473 N PRO A 30 4.001 7.055 4.659 1.00 0.00 N ATOM 474 CA PRO A 30 4.972 7.652 5.572 1.00 0.00 C ATOM 475 C PRO A 30 6.053 6.682 6.057 1.00 0.00 C ATOM 476 O PRO A 30 6.417 6.691 7.232 1.00 0.00 O ATOM 477 CB PRO A 30 4.068 8.054 6.730 1.00 0.00 C ATOM 478 CG PRO A 30 3.032 6.972 6.793 1.00 0.00 C ATOM 479 CD PRO A 30 2.941 6.364 5.409 1.00 0.00 C ATOM 0 HA PRO A 30 5.542 8.455 5.106 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.626 8.123 7.664 1.00 0.00 H new ATOM 0 HB3 PRO A 30 3.613 9.029 6.558 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.308 6.216 7.529 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.068 7.378 7.100 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.103 5.286 5.433 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.961 6.529 4.962 1.00 0.00 H new ATOM 487 N TYR A 31 6.575 5.856 5.165 1.00 0.00 N ATOM 488 CA TYR A 31 7.636 4.925 5.539 1.00 0.00 C ATOM 489 C TYR A 31 8.902 5.194 4.728 1.00 0.00 C ATOM 490 O TYR A 31 9.605 6.181 4.962 1.00 0.00 O ATOM 491 CB TYR A 31 7.182 3.471 5.356 1.00 0.00 C ATOM 492 CG TYR A 31 6.043 3.057 6.260 1.00 0.00 C ATOM 493 CD1 TYR A 31 6.275 2.688 7.582 1.00 0.00 C ATOM 494 CD2 TYR A 31 4.738 3.026 5.788 1.00 0.00 C ATOM 495 CE1 TYR A 31 5.235 2.301 8.404 1.00 0.00 C ATOM 496 CE2 TYR A 31 3.693 2.642 6.606 1.00 0.00 C ATOM 497 CZ TYR A 31 3.946 2.281 7.913 1.00 0.00 C ATOM 498 OH TYR A 31 2.908 1.891 8.730 1.00 0.00 O ATOM 0 H TYR A 31 6.288 5.808 4.187 1.00 0.00 H new ATOM 0 HA TYR A 31 7.861 5.081 6.594 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.879 3.325 4.319 1.00 0.00 H new ATOM 0 HB3 TYR A 31 8.031 2.812 5.536 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.283 2.705 7.970 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.536 3.307 4.765 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.430 2.015 9.427 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.683 2.625 6.224 1.00 0.00 H new ATOM 0 HH TYR A 31 3.120 2.119 9.659 1.00 0.00 H new ATOM 508 N GLN A 32 9.176 4.321 3.771 1.00 0.00 N ATOM 509 CA GLN A 32 10.305 4.489 2.870 1.00 0.00 C ATOM 510 C GLN A 32 9.802 5.210 1.619 1.00 0.00 C ATOM 511 O GLN A 32 8.616 5.524 1.529 1.00 0.00 O ATOM 512 CB GLN A 32 10.877 3.107 2.512 1.00 0.00 C ATOM 513 CG GLN A 32 12.307 3.121 1.990 1.00 0.00 C ATOM 514 CD GLN A 32 13.310 3.547 3.042 1.00 0.00 C ATOM 515 OE1 GLN A 32 13.119 3.311 4.235 1.00 0.00 O ATOM 516 NE2 GLN A 32 14.386 4.177 2.607 1.00 0.00 N ATOM 0 H GLN A 32 8.625 3.480 3.598 1.00 0.00 H new ATOM 0 HA GLN A 32 11.097 5.075 3.336 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.835 2.472 3.397 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.235 2.648 1.760 1.00 0.00 H new ATOM 0 HG2 GLN A 32 12.567 2.126 1.628 1.00 0.00 H new ATOM 0 HG3 GLN A 32 12.372 3.797 1.138 1.00 0.00 H new ATOM 0 HE21 GLN A 32 14.506 4.353 1.609 1.00 0.00 H new ATOM 0 HE22 GLN A 32 15.097 4.488 3.269 1.00 0.00 H new ATOM 525 N GLN A 33 10.677 5.506 0.674 1.00 0.00 N ATOM 526 CA GLN A 33 10.240 6.077 -0.582 1.00 0.00 C ATOM 527 C GLN A 33 10.203 5.021 -1.685 1.00 0.00 C ATOM 528 O GLN A 33 9.131 4.530 -2.047 1.00 0.00 O ATOM 529 CB GLN A 33 11.148 7.237 -0.967 1.00 0.00 C ATOM 530 CG GLN A 33 11.143 8.367 0.054 1.00 0.00 C ATOM 531 CD GLN A 33 11.986 9.550 -0.370 1.00 0.00 C ATOM 532 OE1 GLN A 33 12.132 9.828 -1.559 1.00 0.00 O ATOM 533 NE2 GLN A 33 12.547 10.255 0.600 1.00 0.00 N ATOM 0 H GLN A 33 11.684 5.361 0.753 1.00 0.00 H new ATOM 0 HA GLN A 33 9.225 6.453 -0.458 1.00 0.00 H new ATOM 0 HB2 GLN A 33 12.167 6.868 -1.086 1.00 0.00 H new ATOM 0 HB3 GLN A 33 10.835 7.629 -1.935 1.00 0.00 H new ATOM 0 HG2 GLN A 33 10.117 8.698 0.216 1.00 0.00 H new ATOM 0 HG3 GLN A 33 11.511 7.989 1.008 1.00 0.00 H new ATOM 0 HE21 GLN A 33 12.400 9.990 1.574 1.00 0.00 H new ATOM 0 HE22 GLN A 33 13.126 11.063 0.373 1.00 0.00 H new ATOM 542 N VAL A 34 11.371 4.646 -2.187 1.00 0.00 N ATOM 543 CA VAL A 34 11.464 3.726 -3.320 1.00 0.00 C ATOM 544 C VAL A 34 11.057 2.306 -2.928 1.00 0.00 C ATOM 545 O VAL A 34 10.269 1.644 -3.619 1.00 0.00 O ATOM 546 CB VAL A 34 12.894 3.703 -3.898 1.00 0.00 C ATOM 547 CG1 VAL A 34 12.987 2.753 -5.082 1.00 0.00 C ATOM 548 CG2 VAL A 34 13.332 5.105 -4.298 1.00 0.00 C ATOM 0 H VAL A 34 12.272 4.964 -1.829 1.00 0.00 H new ATOM 0 HA VAL A 34 10.773 4.091 -4.080 1.00 0.00 H new ATOM 0 HB VAL A 34 13.568 3.340 -3.121 1.00 0.00 H new ATOM 0 HG11 VAL A 34 14.005 2.755 -5.471 1.00 0.00 H new ATOM 0 HG12 VAL A 34 12.723 1.745 -4.761 1.00 0.00 H new ATOM 0 HG13 VAL A 34 12.299 3.077 -5.863 1.00 0.00 H new ATOM 0 HG21 VAL A 34 14.343 5.069 -4.703 1.00 0.00 H new ATOM 0 HG22 VAL A 34 12.652 5.497 -5.054 1.00 0.00 H new ATOM 0 HG23 VAL A 34 13.315 5.755 -3.423 1.00 0.00 H new ATOM 558 N ASP A 35 11.586 1.841 -1.809 1.00 0.00 N ATOM 559 CA ASP A 35 11.304 0.490 -1.343 1.00 0.00 C ATOM 560 C ASP A 35 9.860 0.393 -0.878 1.00 0.00 C ATOM 561 O ASP A 35 9.252 -0.673 -0.904 1.00 0.00 O ATOM 562 CB ASP A 35 12.249 0.094 -0.211 1.00 0.00 C ATOM 563 CG ASP A 35 13.704 0.112 -0.630 1.00 0.00 C ATOM 564 OD1 ASP A 35 14.341 1.179 -0.529 1.00 0.00 O ATOM 565 OD2 ASP A 35 14.219 -0.941 -1.064 1.00 0.00 O ATOM 0 H ASP A 35 12.212 2.376 -1.206 1.00 0.00 H new ATOM 0 HA ASP A 35 11.461 -0.199 -2.173 1.00 0.00 H new ATOM 0 HB2 ASP A 35 12.109 0.775 0.629 1.00 0.00 H new ATOM 0 HB3 ASP A 35 11.989 -0.904 0.141 1.00 0.00 H new ATOM 570 N ALA A 36 9.311 1.525 -0.465 1.00 0.00 N ATOM 571 CA ALA A 36 7.923 1.586 -0.054 1.00 0.00 C ATOM 572 C ALA A 36 7.022 1.631 -1.272 1.00 0.00 C ATOM 573 O ALA A 36 5.868 1.249 -1.207 1.00 0.00 O ATOM 574 CB ALA A 36 7.672 2.780 0.840 1.00 0.00 C ATOM 0 H ALA A 36 9.809 2.413 -0.407 1.00 0.00 H new ATOM 0 HA ALA A 36 7.695 0.688 0.520 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.622 2.801 1.133 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.296 2.705 1.731 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.916 3.696 0.301 1.00 0.00 H new ATOM 580 N ARG A 37 7.544 2.109 -2.383 1.00 0.00 N ATOM 581 CA ARG A 37 6.827 2.017 -3.635 1.00 0.00 C ATOM 582 C ARG A 37 6.545 0.552 -3.952 1.00 0.00 C ATOM 583 O ARG A 37 5.390 0.156 -4.111 1.00 0.00 O ATOM 584 CB ARG A 37 7.636 2.684 -4.747 1.00 0.00 C ATOM 585 CG ARG A 37 7.149 2.374 -6.145 1.00 0.00 C ATOM 586 CD ARG A 37 7.870 3.236 -7.165 1.00 0.00 C ATOM 587 NE ARG A 37 7.721 2.725 -8.528 1.00 0.00 N ATOM 588 CZ ARG A 37 6.571 2.662 -9.199 1.00 0.00 C ATOM 589 NH1 ARG A 37 5.451 3.148 -8.674 1.00 0.00 N ATOM 590 NH2 ARG A 37 6.548 2.124 -10.411 1.00 0.00 N ATOM 0 H ARG A 37 8.456 2.562 -2.443 1.00 0.00 H new ATOM 0 HA ARG A 37 5.874 2.539 -3.556 1.00 0.00 H new ATOM 0 HB2 ARG A 37 7.614 3.764 -4.599 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.677 2.372 -4.660 1.00 0.00 H new ATOM 0 HG2 ARG A 37 7.316 1.320 -6.369 1.00 0.00 H new ATOM 0 HG3 ARG A 37 6.075 2.547 -6.209 1.00 0.00 H new ATOM 0 HD2 ARG A 37 7.482 4.254 -7.116 1.00 0.00 H new ATOM 0 HD3 ARG A 37 8.929 3.286 -6.912 1.00 0.00 H new ATOM 0 HE ARG A 37 8.561 2.392 -9.001 1.00 0.00 H new ATOM 0 HH11 ARG A 37 5.465 3.575 -7.748 1.00 0.00 H new ATOM 0 HH12 ARG A 37 4.577 3.094 -9.197 1.00 0.00 H new ATOM 0 HH21 ARG A 37 7.407 1.761 -10.824 1.00 0.00 H new ATOM 0 HH22 ARG A 37 5.671 2.073 -10.930 1.00 0.00 H new ATOM 604 N SER A 38 7.592 -0.264 -3.955 1.00 0.00 N ATOM 605 CA SER A 38 7.457 -1.658 -4.342 1.00 0.00 C ATOM 606 C SER A 38 6.687 -2.464 -3.290 1.00 0.00 C ATOM 607 O SER A 38 6.091 -3.497 -3.601 1.00 0.00 O ATOM 608 CB SER A 38 8.841 -2.262 -4.592 1.00 0.00 C ATOM 609 OG SER A 38 9.733 -1.959 -3.535 1.00 0.00 O ATOM 0 H SER A 38 8.538 0.016 -3.695 1.00 0.00 H new ATOM 0 HA SER A 38 6.879 -1.703 -5.265 1.00 0.00 H new ATOM 0 HB2 SER A 38 8.754 -3.343 -4.699 1.00 0.00 H new ATOM 0 HB3 SER A 38 9.243 -1.880 -5.531 1.00 0.00 H new ATOM 0 HG SER A 38 9.223 -1.679 -2.747 1.00 0.00 H new ATOM 615 N TYR A 39 6.698 -1.994 -2.047 1.00 0.00 N ATOM 616 CA TYR A 39 5.959 -2.664 -0.983 1.00 0.00 C ATOM 617 C TYR A 39 4.595 -2.022 -0.741 1.00 0.00 C ATOM 618 O TYR A 39 3.555 -2.603 -1.055 1.00 0.00 O ATOM 619 CB TYR A 39 6.765 -2.685 0.318 1.00 0.00 C ATOM 620 CG TYR A 39 7.692 -3.873 0.438 1.00 0.00 C ATOM 621 CD1 TYR A 39 8.931 -3.889 -0.189 1.00 0.00 C ATOM 622 CD2 TYR A 39 7.320 -4.984 1.183 1.00 0.00 C ATOM 623 CE1 TYR A 39 9.774 -4.977 -0.070 1.00 0.00 C ATOM 624 CE2 TYR A 39 8.157 -6.074 1.305 1.00 0.00 C ATOM 625 CZ TYR A 39 9.380 -6.067 0.676 1.00 0.00 C ATOM 626 OH TYR A 39 10.219 -7.153 0.801 1.00 0.00 O ATOM 0 H TYR A 39 7.206 -1.159 -1.753 1.00 0.00 H new ATOM 0 HA TYR A 39 5.793 -3.689 -1.313 1.00 0.00 H new ATOM 0 HB2 TYR A 39 7.352 -1.769 0.387 1.00 0.00 H new ATOM 0 HB3 TYR A 39 6.076 -2.686 1.162 1.00 0.00 H new ATOM 0 HD1 TYR A 39 9.240 -3.038 -0.778 1.00 0.00 H new ATOM 0 HD2 TYR A 39 6.359 -4.995 1.675 1.00 0.00 H new ATOM 0 HE1 TYR A 39 10.737 -4.974 -0.559 1.00 0.00 H new ATOM 0 HE2 TYR A 39 7.853 -6.928 1.892 1.00 0.00 H new ATOM 0 HH TYR A 39 9.791 -7.834 1.360 1.00 0.00 H new ATOM 636 N TRP A 40 4.621 -0.816 -0.198 1.00 0.00 N ATOM 637 CA TRP A 40 3.418 -0.093 0.198 1.00 0.00 C ATOM 638 C TRP A 40 2.507 0.171 -1.002 1.00 0.00 C ATOM 639 O TRP A 40 1.299 -0.049 -0.926 1.00 0.00 O ATOM 640 CB TRP A 40 3.827 1.227 0.868 1.00 0.00 C ATOM 641 CG TRP A 40 2.708 2.008 1.488 1.00 0.00 C ATOM 642 CD1 TRP A 40 2.338 1.997 2.801 1.00 0.00 C ATOM 643 CD2 TRP A 40 1.832 2.933 0.834 1.00 0.00 C ATOM 644 NE1 TRP A 40 1.283 2.851 3.000 1.00 0.00 N ATOM 645 CE2 TRP A 40 0.954 3.436 1.811 1.00 0.00 C ATOM 646 CE3 TRP A 40 1.699 3.384 -0.480 1.00 0.00 C ATOM 647 CZ2 TRP A 40 -0.036 4.362 1.514 1.00 0.00 C ATOM 648 CZ3 TRP A 40 0.716 4.303 -0.773 1.00 0.00 C ATOM 649 CH2 TRP A 40 -0.141 4.786 0.223 1.00 0.00 C ATOM 0 H TRP A 40 5.485 -0.304 -0.017 1.00 0.00 H new ATOM 0 HA TRP A 40 2.854 -0.703 0.903 1.00 0.00 H new ATOM 0 HB2 TRP A 40 4.566 1.009 1.639 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.317 1.855 0.124 1.00 0.00 H new ATOM 0 HD1 TRP A 40 2.807 1.403 3.571 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.819 3.021 3.892 1.00 0.00 H new ATOM 0 HE3 TRP A 40 2.356 3.018 -1.255 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.701 4.734 2.280 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.605 4.657 -1.787 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.900 5.509 -0.037 1.00 0.00 H new ATOM 660 N LEU A 41 3.084 0.615 -2.120 1.00 0.00 N ATOM 661 CA LEU A 41 2.282 0.992 -3.277 1.00 0.00 C ATOM 662 C LEU A 41 1.784 -0.257 -3.997 1.00 0.00 C ATOM 663 O LEU A 41 0.791 -0.221 -4.723 1.00 0.00 O ATOM 664 CB LEU A 41 3.105 1.873 -4.224 1.00 0.00 C ATOM 665 CG LEU A 41 2.430 3.157 -4.710 1.00 0.00 C ATOM 666 CD1 LEU A 41 3.400 3.969 -5.556 1.00 0.00 C ATOM 667 CD2 LEU A 41 1.176 2.843 -5.510 1.00 0.00 C ATOM 0 H LEU A 41 4.091 0.720 -2.245 1.00 0.00 H new ATOM 0 HA LEU A 41 1.417 1.564 -2.941 1.00 0.00 H new ATOM 0 HB2 LEU A 41 4.033 2.143 -3.720 1.00 0.00 H new ATOM 0 HB3 LEU A 41 3.377 1.278 -5.096 1.00 0.00 H new ATOM 0 HG LEU A 41 2.140 3.742 -3.837 1.00 0.00 H new ATOM 0 HD11 LEU A 41 2.910 4.881 -5.897 1.00 0.00 H new ATOM 0 HD12 LEU A 41 4.274 4.228 -4.959 1.00 0.00 H new ATOM 0 HD13 LEU A 41 3.711 3.380 -6.419 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.715 3.773 -5.844 1.00 0.00 H new ATOM 0 HD22 LEU A 41 1.440 2.237 -6.377 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.473 2.294 -4.884 1.00 0.00 H new ATOM 679 N GLY A 42 2.477 -1.366 -3.776 1.00 0.00 N ATOM 680 CA GLY A 42 2.068 -2.623 -4.364 1.00 0.00 C ATOM 681 C GLY A 42 0.756 -3.102 -3.779 1.00 0.00 C ATOM 682 O GLY A 42 -0.169 -3.468 -4.511 1.00 0.00 O ATOM 0 H GLY A 42 3.316 -1.416 -3.199 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.967 -2.506 -5.443 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.840 -3.374 -4.196 1.00 0.00 H new ATOM 686 N GLY A 43 0.671 -3.073 -2.455 1.00 0.00 N ATOM 687 CA GLY A 43 -0.555 -3.448 -1.779 1.00 0.00 C ATOM 688 C GLY A 43 -1.650 -2.426 -2.000 1.00 0.00 C ATOM 689 O GLY A 43 -2.825 -2.777 -2.101 1.00 0.00 O ATOM 0 H GLY A 43 1.432 -2.795 -1.836 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.887 -4.421 -2.140 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.365 -3.553 -0.711 1.00 0.00 H new ATOM 693 N TRP A 44 -1.253 -1.159 -2.090 1.00 0.00 N ATOM 694 CA TRP A 44 -2.186 -0.065 -2.335 1.00 0.00 C ATOM 695 C TRP A 44 -2.945 -0.291 -3.641 1.00 0.00 C ATOM 696 O TRP A 44 -4.176 -0.289 -3.665 1.00 0.00 O ATOM 697 CB TRP A 44 -1.426 1.266 -2.386 1.00 0.00 C ATOM 698 CG TRP A 44 -2.313 2.472 -2.500 1.00 0.00 C ATOM 699 CD1 TRP A 44 -2.929 3.129 -1.478 1.00 0.00 C ATOM 700 CD2 TRP A 44 -2.676 3.165 -3.701 1.00 0.00 C ATOM 701 NE1 TRP A 44 -3.658 4.185 -1.968 1.00 0.00 N ATOM 702 CE2 TRP A 44 -3.518 4.229 -3.330 1.00 0.00 C ATOM 703 CE3 TRP A 44 -2.369 2.991 -5.052 1.00 0.00 C ATOM 704 CZ2 TRP A 44 -4.056 5.112 -4.265 1.00 0.00 C ATOM 705 CZ3 TRP A 44 -2.905 3.862 -5.978 1.00 0.00 C ATOM 706 CH2 TRP A 44 -3.741 4.913 -5.581 1.00 0.00 C ATOM 0 H TRP A 44 -0.281 -0.864 -1.996 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.909 -0.031 -1.520 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -0.817 1.359 -1.487 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -0.742 1.250 -3.234 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -2.855 2.859 -0.435 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -4.214 4.832 -1.408 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -1.721 2.186 -5.367 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.699 5.925 -3.961 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -2.676 3.731 -7.025 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -4.145 5.580 -6.329 1.00 0.00 H new ATOM 717 N ARG A 45 -2.200 -0.504 -4.721 1.00 0.00 N ATOM 718 CA ARG A 45 -2.796 -0.719 -6.035 1.00 0.00 C ATOM 719 C ARG A 45 -3.638 -1.988 -6.054 1.00 0.00 C ATOM 720 O ARG A 45 -4.690 -2.034 -6.692 1.00 0.00 O ATOM 721 CB ARG A 45 -1.711 -0.804 -7.110 1.00 0.00 C ATOM 722 CG ARG A 45 -0.983 0.508 -7.360 1.00 0.00 C ATOM 723 CD ARG A 45 0.107 0.345 -8.408 1.00 0.00 C ATOM 724 NE ARG A 45 1.197 -0.517 -7.950 1.00 0.00 N ATOM 725 CZ ARG A 45 1.506 -1.690 -8.506 1.00 0.00 C ATOM 726 NH1 ARG A 45 0.778 -2.172 -9.509 1.00 0.00 N ATOM 727 NH2 ARG A 45 2.544 -2.378 -8.053 1.00 0.00 N ATOM 0 H ARG A 45 -1.180 -0.532 -4.712 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.444 0.131 -6.248 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -0.983 -1.561 -6.818 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -2.164 -1.140 -8.043 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -1.696 1.265 -7.688 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -0.544 0.866 -6.429 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -0.326 -0.073 -9.317 1.00 0.00 H new ATOM 0 HD3 ARG A 45 0.507 1.325 -8.668 1.00 0.00 H new ATOM 0 HE ARG A 45 1.755 -0.202 -7.157 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -0.022 -1.644 -9.858 1.00 0.00 H new ATOM 0 HH12 ARG A 45 1.020 -3.069 -9.929 1.00 0.00 H new ATOM 0 HH21 ARG A 45 3.103 -2.010 -7.283 1.00 0.00 H new ATOM 0 HH22 ARG A 45 2.784 -3.275 -8.475 1.00 0.00 H new ATOM 741 N ASP A 46 -3.174 -3.006 -5.339 1.00 0.00 N ATOM 742 CA ASP A 46 -3.845 -4.301 -5.319 1.00 0.00 C ATOM 743 C ASP A 46 -5.208 -4.193 -4.653 1.00 0.00 C ATOM 744 O ASP A 46 -6.215 -4.627 -5.208 1.00 0.00 O ATOM 745 CB ASP A 46 -2.993 -5.331 -4.580 1.00 0.00 C ATOM 746 CG ASP A 46 -3.497 -6.745 -4.772 1.00 0.00 C ATOM 747 OD1 ASP A 46 -3.217 -7.336 -5.837 1.00 0.00 O ATOM 748 OD2 ASP A 46 -4.148 -7.277 -3.852 1.00 0.00 O ATOM 0 H ASP A 46 -2.333 -2.960 -4.764 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.983 -4.624 -6.351 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -1.963 -5.265 -4.931 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -2.983 -5.094 -3.516 1.00 0.00 H new ATOM 753 N ALA A 47 -5.225 -3.594 -3.466 1.00 0.00 N ATOM 754 CA ALA A 47 -6.454 -3.425 -2.702 1.00 0.00 C ATOM 755 C ALA A 47 -7.509 -2.680 -3.510 1.00 0.00 C ATOM 756 O ALA A 47 -8.662 -3.118 -3.606 1.00 0.00 O ATOM 757 CB ALA A 47 -6.164 -2.675 -1.412 1.00 0.00 C ATOM 0 H ALA A 47 -4.394 -3.215 -3.011 1.00 0.00 H new ATOM 0 HA ALA A 47 -6.845 -4.415 -2.466 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.088 -2.553 -0.847 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.446 -3.239 -0.817 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.750 -1.694 -1.646 1.00 0.00 H new