USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 171 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 12 CYS SG : rot 79:sc= -0.566 USER MOD Set 1.2: A 15 CYS SG : rot -53:sc= -0.661 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -0.479 K(o=-4.5,f=-7.2) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -2.78! K(o=-4.5!,f=-5.6) USER MOD Set 2.1: A 11 LYS NZ :NH3+ 178:sc= -5.27! (180deg=-5.35!) USER MOD Set 2.2: A 18 TYR OH : rot 180:sc= 0.151 USER MOD Single : A 10 MET CE :methyl -143:sc= -5.46! (180deg=-10.8!) USER MOD Single : A 14 TYR OH : rot 30:sc= -0.143 USER MOD Single : A 27 GLN : amide:sc= 1.27 K(o=1.3,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 100 N MET A 10 -7.257 -7.738 -3.778 1.00 0.00 N ATOM 101 CA MET A 10 -6.533 -6.669 -4.456 1.00 0.00 C ATOM 102 C MET A 10 -5.079 -6.620 -3.997 1.00 0.00 C ATOM 103 O MET A 10 -4.795 -6.371 -2.825 1.00 0.00 O ATOM 104 CB MET A 10 -7.208 -5.321 -4.194 1.00 0.00 C ATOM 105 CG MET A 10 -7.010 -4.314 -5.315 1.00 0.00 C ATOM 106 SD MET A 10 -5.270 -4.030 -5.694 1.00 0.00 S ATOM 107 CE MET A 10 -4.643 -3.567 -4.081 1.00 0.00 C ATOM 0 HA MET A 10 -6.551 -6.875 -5.526 1.00 0.00 H new ATOM 0 HB2 MET A 10 -8.276 -5.482 -4.045 1.00 0.00 H new ATOM 0 HB3 MET A 10 -6.817 -4.902 -3.267 1.00 0.00 H new ATOM 0 HG2 MET A 10 -7.520 -4.668 -6.211 1.00 0.00 H new ATOM 0 HG3 MET A 10 -7.476 -3.369 -5.036 1.00 0.00 H new ATOM 0 HE1 MET A 10 -3.888 -2.789 -4.194 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.461 -3.192 -3.466 1.00 0.00 H new ATOM 0 HE3 MET A 10 -4.197 -4.438 -3.600 1.00 0.00 H new ATOM 117 N LYS A 11 -4.161 -6.859 -4.927 1.00 0.00 N ATOM 118 CA LYS A 11 -2.736 -6.842 -4.619 1.00 0.00 C ATOM 119 C LYS A 11 -2.128 -5.479 -4.935 1.00 0.00 C ATOM 120 O LYS A 11 -2.222 -4.992 -6.062 1.00 0.00 O ATOM 121 CB LYS A 11 -2.009 -7.932 -5.409 1.00 0.00 C ATOM 122 CG LYS A 11 -0.509 -7.716 -5.506 1.00 0.00 C ATOM 123 CD LYS A 11 0.230 -9.024 -5.734 1.00 0.00 C ATOM 124 CE LYS A 11 0.617 -9.681 -4.418 1.00 0.00 C ATOM 125 NZ LYS A 11 -0.575 -10.000 -3.585 1.00 0.00 N ATOM 0 H LYS A 11 -4.379 -7.067 -5.902 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.618 -7.035 -3.553 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.199 -8.897 -4.939 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.426 -7.979 -6.415 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.292 -7.027 -6.323 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.148 -7.248 -4.590 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.399 -9.703 -6.310 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.126 -8.839 -6.327 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.175 -10.596 -4.619 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.281 -9.018 -3.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.271 -10.477 -2.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.075 -9.121 -3.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.213 -10.626 -4.117 1.00 0.00 H new ATOM 139 N CYS A 12 -1.503 -4.869 -3.933 1.00 0.00 N ATOM 140 CA CYS A 12 -0.878 -3.563 -4.104 1.00 0.00 C ATOM 141 C CYS A 12 0.192 -3.610 -5.192 1.00 0.00 C ATOM 142 O CYS A 12 1.026 -4.514 -5.239 1.00 0.00 O ATOM 143 CB CYS A 12 -0.260 -3.094 -2.786 1.00 0.00 C ATOM 144 SG CYS A 12 0.124 -1.314 -2.736 1.00 0.00 S ATOM 0 H CYS A 12 -1.416 -5.258 -2.994 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.650 -2.856 -4.408 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.945 -3.330 -1.972 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.656 -3.657 -2.606 1.00 0.00 H new ATOM 0 HG CYS A 12 -0.965 -0.641 -2.508 1.00 0.00 H new ATOM 149 N PRO A 13 0.168 -2.612 -6.087 1.00 0.00 N ATOM 150 CA PRO A 13 1.129 -2.515 -7.190 1.00 0.00 C ATOM 151 C PRO A 13 2.536 -2.179 -6.706 1.00 0.00 C ATOM 152 O PRO A 13 3.500 -2.261 -7.467 1.00 0.00 O ATOM 153 CB PRO A 13 0.572 -1.376 -8.047 1.00 0.00 C ATOM 154 CG PRO A 13 -0.224 -0.545 -7.102 1.00 0.00 C ATOM 155 CD PRO A 13 -0.797 -1.500 -6.092 1.00 0.00 C ATOM 0 HA PRO A 13 1.231 -3.459 -7.725 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.374 -0.797 -8.505 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.049 -1.758 -8.858 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.403 0.205 -6.619 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -1.016 -0.009 -7.625 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.884 -1.039 -5.108 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.794 -1.835 -6.377 1.00 0.00 H new ATOM 163 N TYR A 14 2.645 -1.803 -5.437 1.00 0.00 N ATOM 164 CA TYR A 14 3.934 -1.452 -4.853 1.00 0.00 C ATOM 165 C TYR A 14 4.405 -2.534 -3.885 1.00 0.00 C ATOM 166 O TYR A 14 5.429 -3.180 -4.107 1.00 0.00 O ATOM 167 CB TYR A 14 3.841 -0.109 -4.128 1.00 0.00 C ATOM 168 CG TYR A 14 3.846 1.083 -5.059 1.00 0.00 C ATOM 169 CD1 TYR A 14 2.667 1.553 -5.623 1.00 0.00 C ATOM 170 CD2 TYR A 14 5.030 1.737 -5.375 1.00 0.00 C ATOM 171 CE1 TYR A 14 2.667 2.641 -6.474 1.00 0.00 C ATOM 172 CE2 TYR A 14 5.039 2.827 -6.224 1.00 0.00 C ATOM 173 CZ TYR A 14 3.855 3.275 -6.772 1.00 0.00 C ATOM 174 OH TYR A 14 3.860 4.359 -7.619 1.00 0.00 O ATOM 0 H TYR A 14 1.857 -1.733 -4.793 1.00 0.00 H new ATOM 0 HA TYR A 14 4.661 -1.371 -5.661 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.929 -0.090 -3.532 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.677 -0.021 -3.434 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.734 1.059 -5.392 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.959 1.388 -4.950 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.741 2.994 -6.904 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.968 3.326 -6.457 1.00 0.00 H new ATOM 0 HH TYR A 14 3.007 4.836 -7.544 1.00 0.00 H new ATOM 184 N CYS A 15 3.648 -2.725 -2.809 1.00 0.00 N ATOM 185 CA CYS A 15 3.986 -3.727 -1.805 1.00 0.00 C ATOM 186 C CYS A 15 3.247 -5.036 -2.073 1.00 0.00 C ATOM 187 O CYS A 15 2.532 -5.164 -3.067 1.00 0.00 O ATOM 188 CB CYS A 15 3.643 -3.213 -0.406 1.00 0.00 C ATOM 189 SG CYS A 15 1.857 -3.014 -0.103 1.00 0.00 S ATOM 0 H CYS A 15 2.797 -2.199 -2.610 1.00 0.00 H new ATOM 0 HA CYS A 15 5.058 -3.916 -1.863 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.051 -3.903 0.333 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.136 -2.253 -0.252 1.00 0.00 H new ATOM 0 HG CYS A 15 1.337 -2.280 -1.041 1.00 0.00 H new ATOM 194 N ASP A 16 3.426 -6.003 -1.180 1.00 0.00 N ATOM 195 CA ASP A 16 2.776 -7.301 -1.319 1.00 0.00 C ATOM 196 C ASP A 16 1.699 -7.486 -0.255 1.00 0.00 C ATOM 197 O ASP A 16 1.592 -8.549 0.357 1.00 0.00 O ATOM 198 CB ASP A 16 3.808 -8.425 -1.219 1.00 0.00 C ATOM 199 CG ASP A 16 3.356 -9.691 -1.921 1.00 0.00 C ATOM 200 OD1 ASP A 16 2.654 -10.503 -1.284 1.00 0.00 O ATOM 201 OD2 ASP A 16 3.706 -9.869 -3.107 1.00 0.00 O ATOM 0 H ASP A 16 4.015 -5.913 -0.353 1.00 0.00 H new ATOM 0 HA ASP A 16 2.302 -7.340 -2.300 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.750 -8.089 -1.653 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.001 -8.645 -0.169 1.00 0.00 H new ATOM 206 N PHE A 17 0.904 -6.444 -0.037 1.00 0.00 N ATOM 207 CA PHE A 17 -0.164 -6.490 0.955 1.00 0.00 C ATOM 208 C PHE A 17 -1.529 -6.340 0.292 1.00 0.00 C ATOM 209 O PHE A 17 -1.758 -5.409 -0.481 1.00 0.00 O ATOM 210 CB PHE A 17 0.033 -5.389 1.999 1.00 0.00 C ATOM 211 CG PHE A 17 0.953 -5.781 3.119 1.00 0.00 C ATOM 212 CD1 PHE A 17 2.305 -5.974 2.887 1.00 0.00 C ATOM 213 CD2 PHE A 17 0.465 -5.958 4.404 1.00 0.00 C ATOM 214 CE1 PHE A 17 3.155 -6.335 3.916 1.00 0.00 C ATOM 215 CE2 PHE A 17 1.310 -6.319 5.437 1.00 0.00 C ATOM 216 CZ PHE A 17 2.656 -6.509 5.193 1.00 0.00 C ATOM 0 H PHE A 17 0.979 -5.557 -0.534 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.125 -7.461 1.449 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.430 -4.501 1.508 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.937 -5.116 2.415 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.700 -5.841 1.891 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.587 -5.812 4.601 1.00 0.00 H new ATOM 0 HE1 PHE A 17 4.207 -6.481 3.722 1.00 0.00 H new ATOM 0 HE2 PHE A 17 0.918 -6.452 6.434 1.00 0.00 H new ATOM 0 HZ PHE A 17 3.317 -6.793 5.998 1.00 0.00 H new ATOM 226 N TYR A 18 -2.434 -7.264 0.599 1.00 0.00 N ATOM 227 CA TYR A 18 -3.776 -7.237 0.031 1.00 0.00 C ATOM 228 C TYR A 18 -4.657 -6.229 0.761 1.00 0.00 C ATOM 229 O TYR A 18 -4.478 -5.979 1.954 1.00 0.00 O ATOM 230 CB TYR A 18 -4.409 -8.628 0.099 1.00 0.00 C ATOM 231 CG TYR A 18 -3.745 -9.641 -0.806 1.00 0.00 C ATOM 232 CD1 TYR A 18 -3.816 -9.518 -2.188 1.00 0.00 C ATOM 233 CD2 TYR A 18 -3.047 -10.720 -0.279 1.00 0.00 C ATOM 234 CE1 TYR A 18 -3.211 -10.442 -3.019 1.00 0.00 C ATOM 235 CE2 TYR A 18 -2.438 -11.648 -1.102 1.00 0.00 C ATOM 236 CZ TYR A 18 -2.523 -11.505 -2.471 1.00 0.00 C ATOM 237 OH TYR A 18 -1.919 -12.426 -3.295 1.00 0.00 O ATOM 0 H TYR A 18 -2.262 -8.040 1.238 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.695 -6.932 -1.012 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -4.365 -8.988 1.127 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -5.463 -8.552 -0.167 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.353 -8.687 -2.620 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.979 -10.836 0.793 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.276 -10.333 -4.091 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.898 -12.481 -0.675 1.00 0.00 H new ATOM 0 HH TYR A 18 -1.476 -13.110 -2.751 1.00 0.00 H new ATOM 247 N PHE A 19 -5.611 -5.652 0.037 1.00 0.00 N ATOM 248 CA PHE A 19 -6.521 -4.670 0.615 1.00 0.00 C ATOM 249 C PHE A 19 -7.973 -5.034 0.320 1.00 0.00 C ATOM 250 O PHE A 19 -8.363 -5.183 -0.838 1.00 0.00 O ATOM 251 CB PHE A 19 -6.212 -3.274 0.069 1.00 0.00 C ATOM 252 CG PHE A 19 -5.067 -2.597 0.768 1.00 0.00 C ATOM 253 CD1 PHE A 19 -3.759 -2.963 0.496 1.00 0.00 C ATOM 254 CD2 PHE A 19 -5.300 -1.595 1.696 1.00 0.00 C ATOM 255 CE1 PHE A 19 -2.703 -2.342 1.136 1.00 0.00 C ATOM 256 CE2 PHE A 19 -4.248 -0.971 2.339 1.00 0.00 C ATOM 257 CZ PHE A 19 -2.948 -1.345 2.060 1.00 0.00 C ATOM 0 H PHE A 19 -5.774 -5.848 -0.951 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.377 -4.670 1.696 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -5.984 -3.351 -0.994 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.102 -2.652 0.160 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.562 -3.743 -0.225 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.314 -1.299 1.919 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.688 -2.636 0.914 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.442 -0.191 3.060 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.125 -0.859 2.563 1.00 0.00 H new ATOM 338 N ASP A 25 -9.400 4.312 -0.113 1.00 0.00 N ATOM 339 CA ASP A 25 -8.484 3.799 0.899 1.00 0.00 C ATOM 340 C ASP A 25 -7.231 3.216 0.252 1.00 0.00 C ATOM 341 O ASP A 25 -6.114 3.448 0.717 1.00 0.00 O ATOM 342 CB ASP A 25 -9.175 2.734 1.751 1.00 0.00 C ATOM 343 CG ASP A 25 -9.891 3.326 2.949 1.00 0.00 C ATOM 344 OD1 ASP A 25 -10.813 4.143 2.745 1.00 0.00 O ATOM 345 OD2 ASP A 25 -9.528 2.973 4.091 1.00 0.00 O ATOM 0 HA ASP A 25 -8.188 4.630 1.540 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -9.891 2.189 1.136 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -8.435 2.011 2.094 1.00 0.00 H new ATOM 350 N LEU A 26 -7.424 2.458 -0.822 1.00 0.00 N ATOM 351 CA LEU A 26 -6.310 1.840 -1.533 1.00 0.00 C ATOM 352 C LEU A 26 -5.535 2.879 -2.338 1.00 0.00 C ATOM 353 O LEU A 26 -4.305 2.865 -2.365 1.00 0.00 O ATOM 354 CB LEU A 26 -6.821 0.736 -2.460 1.00 0.00 C ATOM 355 CG LEU A 26 -5.812 0.187 -3.469 1.00 0.00 C ATOM 356 CD1 LEU A 26 -4.699 -0.565 -2.756 1.00 0.00 C ATOM 357 CD2 LEU A 26 -6.505 -0.716 -4.480 1.00 0.00 C ATOM 0 H LEU A 26 -8.341 2.257 -1.220 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.637 1.403 -0.795 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.177 -0.091 -1.846 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.682 1.119 -3.008 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.370 1.027 -4.005 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.991 -0.948 -3.490 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.184 0.110 -2.073 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.124 -1.396 -2.193 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.771 -1.097 -5.190 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.975 -1.551 -3.960 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -7.266 -0.147 -5.015 1.00 0.00 H new ATOM 369 N GLN A 27 -6.264 3.778 -2.991 1.00 0.00 N ATOM 370 CA GLN A 27 -5.644 4.824 -3.795 1.00 0.00 C ATOM 371 C GLN A 27 -4.676 5.653 -2.958 1.00 0.00 C ATOM 372 O GLN A 27 -3.555 5.933 -3.383 1.00 0.00 O ATOM 373 CB GLN A 27 -6.716 5.731 -4.404 1.00 0.00 C ATOM 374 CG GLN A 27 -6.152 6.972 -5.076 1.00 0.00 C ATOM 375 CD GLN A 27 -5.835 6.750 -6.542 1.00 0.00 C ATOM 376 OE1 GLN A 27 -6.249 5.752 -7.134 1.00 0.00 O ATOM 377 NE2 GLN A 27 -5.098 7.681 -7.137 1.00 0.00 N ATOM 0 H GLN A 27 -7.284 3.803 -2.979 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.083 4.346 -4.598 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.290 5.161 -5.135 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.410 6.036 -3.621 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.868 7.788 -4.983 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.246 7.282 -4.555 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.776 8.492 -6.608 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.854 7.585 -8.123 1.00 0.00 H new ATOM 386 N ARG A 28 -5.116 6.043 -1.766 1.00 0.00 N ATOM 387 CA ARG A 28 -4.289 6.841 -0.870 1.00 0.00 C ATOM 388 C ARG A 28 -3.042 6.068 -0.448 1.00 0.00 C ATOM 389 O ARG A 28 -1.926 6.583 -0.522 1.00 0.00 O ATOM 390 CB ARG A 28 -5.090 7.252 0.367 1.00 0.00 C ATOM 391 CG ARG A 28 -6.302 8.112 0.050 1.00 0.00 C ATOM 392 CD ARG A 28 -6.840 8.798 1.295 1.00 0.00 C ATOM 393 NE ARG A 28 -7.576 10.018 0.974 1.00 0.00 N ATOM 394 CZ ARG A 28 -6.991 11.183 0.718 1.00 0.00 C ATOM 395 NH1 ARG A 28 -5.670 11.286 0.746 1.00 0.00 N ATOM 396 NH2 ARG A 28 -7.729 12.249 0.433 1.00 0.00 N ATOM 0 H ARG A 28 -6.041 5.819 -1.399 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.976 7.737 -1.406 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.419 6.355 0.891 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.436 7.797 1.048 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.032 8.863 -0.693 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -7.083 7.493 -0.392 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.494 8.112 1.833 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.012 9.039 1.962 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.595 9.973 0.945 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.099 10.469 0.965 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.224 12.182 0.549 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -8.746 12.174 0.410 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.279 13.143 0.237 1.00 0.00 H new ATOM 410 N HIS A 29 -3.241 4.831 -0.005 1.00 0.00 N ATOM 411 CA HIS A 29 -2.133 3.987 0.428 1.00 0.00 C ATOM 412 C HIS A 29 -1.024 3.966 -0.619 1.00 0.00 C ATOM 413 O HIS A 29 0.133 4.262 -0.318 1.00 0.00 O ATOM 414 CB HIS A 29 -2.623 2.564 0.698 1.00 0.00 C ATOM 415 CG HIS A 29 -1.518 1.558 0.798 1.00 0.00 C ATOM 416 ND1 HIS A 29 -0.940 1.191 1.995 1.00 0.00 N ATOM 417 CD2 HIS A 29 -0.885 0.841 -0.160 1.00 0.00 C ATOM 418 CE1 HIS A 29 0.001 0.292 1.770 1.00 0.00 C ATOM 419 NE2 HIS A 29 0.055 0.062 0.470 1.00 0.00 N ATOM 0 H HIS A 29 -4.159 4.391 0.064 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.729 4.405 1.350 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.196 2.556 1.625 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.304 2.266 -0.099 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -1.199 1.557 2.911 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.082 0.875 -1.221 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.621 -0.176 2.521 1.00 0.00 H new ATOM 427 N ILE A 30 -1.384 3.613 -1.849 1.00 0.00 N ATOM 428 CA ILE A 30 -0.420 3.554 -2.940 1.00 0.00 C ATOM 429 C ILE A 30 0.452 4.805 -2.972 1.00 0.00 C ATOM 430 O ILE A 30 1.672 4.728 -2.828 1.00 0.00 O ATOM 431 CB ILE A 30 -1.120 3.395 -4.302 1.00 0.00 C ATOM 432 CG1 ILE A 30 -1.908 2.084 -4.345 1.00 0.00 C ATOM 433 CG2 ILE A 30 -0.100 3.444 -5.430 1.00 0.00 C ATOM 434 CD1 ILE A 30 -2.683 1.887 -5.629 1.00 0.00 C ATOM 0 H ILE A 30 -2.337 3.364 -2.114 1.00 0.00 H new ATOM 0 HA ILE A 30 0.207 2.681 -2.759 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.819 4.221 -4.434 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -1.218 1.250 -4.215 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -2.601 2.058 -3.504 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.610 3.330 -6.387 1.00 0.00 H new ATOM 0 HG22 ILE A 30 0.421 4.401 -5.408 1.00 0.00 H new ATOM 0 HG23 ILE A 30 0.620 2.636 -5.304 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -3.217 0.938 -5.590 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -3.398 2.701 -5.751 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.993 1.880 -6.473 1.00 0.00 H new ATOM 446 N TRP A 31 -0.183 5.957 -3.159 1.00 0.00 N ATOM 447 CA TRP A 31 0.534 7.226 -3.207 1.00 0.00 C ATOM 448 C TRP A 31 1.611 7.284 -2.129 1.00 0.00 C ATOM 449 O TRP A 31 2.708 7.789 -2.362 1.00 0.00 O ATOM 450 CB TRP A 31 -0.440 8.393 -3.037 1.00 0.00 C ATOM 451 CG TRP A 31 -0.998 8.895 -4.334 1.00 0.00 C ATOM 452 CD1 TRP A 31 -0.362 8.925 -5.543 1.00 0.00 C ATOM 453 CD2 TRP A 31 -2.303 9.441 -4.552 1.00 0.00 C ATOM 454 NE1 TRP A 31 -1.194 9.456 -6.498 1.00 0.00 N ATOM 455 CE2 TRP A 31 -2.391 9.780 -5.916 1.00 0.00 C ATOM 456 CE3 TRP A 31 -3.407 9.674 -3.727 1.00 0.00 C ATOM 457 CZ2 TRP A 31 -3.538 10.341 -6.471 1.00 0.00 C ATOM 458 CZ3 TRP A 31 -4.545 10.231 -4.279 1.00 0.00 C ATOM 459 CH2 TRP A 31 -4.604 10.558 -5.640 1.00 0.00 C ATOM 0 H TRP A 31 -1.193 6.038 -3.280 1.00 0.00 H new ATOM 0 HA TRP A 31 1.017 7.305 -4.181 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -1.262 8.080 -2.393 1.00 0.00 H new ATOM 0 HB3 TRP A 31 0.070 9.211 -2.528 1.00 0.00 H new ATOM 0 HD1 TRP A 31 0.646 8.582 -5.721 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -0.959 9.588 -7.482 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -3.371 9.423 -2.677 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -3.585 10.596 -7.519 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -5.403 10.417 -3.651 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -5.509 10.990 -6.042 1.00 0.00 H new ATOM 470 N ALA A 32 1.289 6.764 -0.949 1.00 0.00 N ATOM 471 CA ALA A 32 2.230 6.755 0.164 1.00 0.00 C ATOM 472 C ALA A 32 3.593 6.228 -0.273 1.00 0.00 C ATOM 473 O ALA A 32 4.625 6.840 0.005 1.00 0.00 O ATOM 474 CB ALA A 32 1.682 5.921 1.312 1.00 0.00 C ATOM 0 H ALA A 32 0.384 6.344 -0.739 1.00 0.00 H new ATOM 0 HA ALA A 32 2.360 7.782 0.506 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.395 5.923 2.136 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.736 6.344 1.650 1.00 0.00 H new ATOM 0 HB3 ALA A 32 1.522 4.897 0.974 1.00 0.00 H new ATOM 480 N HIS A 33 3.589 5.088 -0.957 1.00 0.00 N ATOM 481 CA HIS A 33 4.826 4.478 -1.433 1.00 0.00 C ATOM 482 C HIS A 33 5.685 5.498 -2.173 1.00 0.00 C ATOM 483 O HIS A 33 6.850 5.704 -1.833 1.00 0.00 O ATOM 484 CB HIS A 33 4.516 3.294 -2.349 1.00 0.00 C ATOM 485 CG HIS A 33 3.974 2.101 -1.624 1.00 0.00 C ATOM 486 ND1 HIS A 33 4.700 1.395 -0.689 1.00 0.00 N ATOM 487 CD2 HIS A 33 2.768 1.491 -1.700 1.00 0.00 C ATOM 488 CE1 HIS A 33 3.965 0.401 -0.223 1.00 0.00 C ATOM 489 NE2 HIS A 33 2.788 0.438 -0.820 1.00 0.00 N ATOM 0 H HIS A 33 2.744 4.568 -1.194 1.00 0.00 H new ATOM 0 HA HIS A 33 5.383 4.121 -0.567 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.795 3.608 -3.104 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.425 3.006 -2.877 1.00 0.00 H new ATOM 0 HD2 HIS A 33 1.943 1.779 -2.335 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.274 -0.319 0.520 1.00 0.00 H new ATOM 0 HE2 HIS A 33 2.019 -0.211 -0.654 1.00 0.00 H new ATOM 497 N GLU A 34 5.103 6.133 -3.185 1.00 0.00 N ATOM 498 CA GLU A 34 5.817 7.130 -3.973 1.00 0.00 C ATOM 499 C GLU A 34 6.429 8.199 -3.073 1.00 0.00 C ATOM 500 O GLU A 34 7.641 8.413 -3.079 1.00 0.00 O ATOM 501 CB GLU A 34 4.875 7.781 -4.988 1.00 0.00 C ATOM 502 CG GLU A 34 4.171 6.783 -5.893 1.00 0.00 C ATOM 503 CD GLU A 34 2.887 7.334 -6.481 1.00 0.00 C ATOM 504 OE1 GLU A 34 2.946 8.379 -7.161 1.00 0.00 O ATOM 505 OE2 GLU A 34 1.823 6.718 -6.262 1.00 0.00 O ATOM 0 H GLU A 34 4.139 5.975 -3.478 1.00 0.00 H new ATOM 0 HA GLU A 34 6.622 6.625 -4.507 1.00 0.00 H new ATOM 0 HB2 GLU A 34 4.126 8.365 -4.453 1.00 0.00 H new ATOM 0 HB3 GLU A 34 5.443 8.478 -5.603 1.00 0.00 H new ATOM 0 HG2 GLU A 34 4.842 6.495 -6.702 1.00 0.00 H new ATOM 0 HG3 GLU A 34 3.948 5.879 -5.327 1.00 0.00 H new ATOM 512 N GLY A 35 5.581 8.869 -2.299 1.00 0.00 N ATOM 513 CA GLY A 35 6.055 9.908 -1.404 1.00 0.00 C ATOM 514 C GLY A 35 5.127 11.106 -1.362 1.00 0.00 C ATOM 515 O GLY A 35 5.570 12.249 -1.474 1.00 0.00 O ATOM 0 H GLY A 35 4.574 8.711 -2.276 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.159 9.498 -0.399 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.047 10.231 -1.721 1.00 0.00 H new ATOM 519 N VAL A 36 3.833 10.845 -1.202 1.00 0.00 N ATOM 520 CA VAL A 36 2.839 11.910 -1.146 1.00 0.00 C ATOM 521 C VAL A 36 2.385 12.163 0.287 1.00 0.00 C ATOM 522 O VAL A 36 2.147 11.227 1.050 1.00 0.00 O ATOM 523 CB VAL A 36 1.610 11.576 -2.011 1.00 0.00 C ATOM 524 CG1 VAL A 36 0.565 12.676 -1.902 1.00 0.00 C ATOM 525 CG2 VAL A 36 2.021 11.363 -3.460 1.00 0.00 C ATOM 0 H VAL A 36 3.449 9.905 -1.109 1.00 0.00 H new ATOM 0 HA VAL A 36 3.316 12.809 -1.537 1.00 0.00 H new ATOM 0 HB VAL A 36 1.169 10.650 -1.642 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -0.296 12.422 -2.520 1.00 0.00 H new ATOM 0 HG12 VAL A 36 0.249 12.776 -0.864 1.00 0.00 H new ATOM 0 HG13 VAL A 36 0.992 13.619 -2.244 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.140 11.128 -4.057 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.487 12.271 -3.843 1.00 0.00 H new ATOM 0 HG23 VAL A 36 2.730 10.538 -3.519 1.00 0.00 H new