USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 188 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 22 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 24 SER OG : rot 180:sc= -0.236 USER MOD Set 2.1: A 13 CYS SG : rot 161:sc= 0.634 USER MOD Set 2.2: A 15 CYS SG : rot 180:sc= -0.0645 USER MOD Set 2.3: A 16 CYS SG : rot -51:sc= -1.23 USER MOD Set 2.4: A 29 HIS : no HD1:sc= -1.16 K(o=-2.3,f=-9.4!) USER MOD Set 2.5: A 33 HIS : no HD1:sc= -0.459 K(o=-2.3,f=-3.3) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot -46:sc= 0.584 USER MOD Single : A 23 LYS NZ :NH3+ -167:sc=-0.00949 (180deg=-0.141) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -1.73! K(o=-1.7!,f=-0.63) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 5.221 -11.149 -3.829 1.00 0.00 N ATOM 82 CA LYS A 9 4.902 -9.783 -3.431 1.00 0.00 C ATOM 83 C LYS A 9 5.411 -9.494 -2.022 1.00 0.00 C ATOM 84 O LYS A 9 4.665 -9.547 -1.044 1.00 0.00 O ATOM 85 CB LYS A 9 3.392 -9.549 -3.497 1.00 0.00 C ATOM 86 CG LYS A 9 2.774 -9.935 -4.830 1.00 0.00 C ATOM 87 CD LYS A 9 3.216 -8.997 -5.941 1.00 0.00 C ATOM 88 CE LYS A 9 2.383 -9.192 -7.199 1.00 0.00 C ATOM 89 NZ LYS A 9 2.892 -10.315 -8.033 1.00 0.00 N ATOM 0 HA LYS A 9 5.399 -9.104 -4.124 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.909 -10.120 -2.704 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.187 -8.496 -3.302 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.057 -10.957 -5.081 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.687 -9.916 -4.747 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.130 -7.964 -5.603 1.00 0.00 H new ATOM 0 HD3 LYS A 9 4.268 -9.171 -6.169 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.347 -9.386 -6.922 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.389 -8.273 -7.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.298 -10.415 -8.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.872 -10.118 -8.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.862 -11.197 -7.483 1.00 0.00 H new ATOM 103 N PRO A 10 6.710 -9.179 -1.914 1.00 0.00 N ATOM 104 CA PRO A 10 7.346 -8.874 -0.629 1.00 0.00 C ATOM 105 C PRO A 10 6.876 -7.544 -0.051 1.00 0.00 C ATOM 106 O PRO A 10 7.300 -7.141 1.033 1.00 0.00 O ATOM 107 CB PRO A 10 8.836 -8.808 -0.977 1.00 0.00 C ATOM 108 CG PRO A 10 8.871 -8.454 -2.423 1.00 0.00 C ATOM 109 CD PRO A 10 7.659 -9.097 -3.037 1.00 0.00 C ATOM 0 HA PRO A 10 7.104 -9.616 0.131 1.00 0.00 H new ATOM 0 HB2 PRO A 10 9.351 -8.060 -0.374 1.00 0.00 H new ATOM 0 HB3 PRO A 10 9.329 -9.762 -0.791 1.00 0.00 H new ATOM 0 HG2 PRO A 10 8.851 -7.373 -2.561 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.785 -8.818 -2.892 1.00 0.00 H new ATOM 0 HD2 PRO A 10 7.260 -8.501 -3.857 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.889 -10.083 -3.442 1.00 0.00 H new ATOM 117 N PHE A 11 5.996 -6.865 -0.780 1.00 0.00 N ATOM 118 CA PHE A 11 5.467 -5.580 -0.339 1.00 0.00 C ATOM 119 C PHE A 11 3.942 -5.602 -0.301 1.00 0.00 C ATOM 120 O PHE A 11 3.282 -5.448 -1.328 1.00 0.00 O ATOM 121 CB PHE A 11 5.949 -4.462 -1.266 1.00 0.00 C ATOM 122 CG PHE A 11 7.410 -4.549 -1.601 1.00 0.00 C ATOM 123 CD1 PHE A 11 8.365 -4.577 -0.597 1.00 0.00 C ATOM 124 CD2 PHE A 11 7.830 -4.603 -2.920 1.00 0.00 C ATOM 125 CE1 PHE A 11 9.710 -4.656 -0.902 1.00 0.00 C ATOM 126 CE2 PHE A 11 9.174 -4.683 -3.232 1.00 0.00 C ATOM 127 CZ PHE A 11 10.115 -4.710 -2.222 1.00 0.00 C ATOM 0 H PHE A 11 5.634 -7.184 -1.679 1.00 0.00 H new ATOM 0 HA PHE A 11 5.834 -5.391 0.670 1.00 0.00 H new ATOM 0 HB2 PHE A 11 5.370 -4.492 -2.189 1.00 0.00 H new ATOM 0 HB3 PHE A 11 5.749 -3.499 -0.795 1.00 0.00 H new ATOM 0 HD1 PHE A 11 8.054 -4.537 0.436 1.00 0.00 H new ATOM 0 HD2 PHE A 11 7.098 -4.582 -3.714 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.444 -4.676 -0.110 1.00 0.00 H new ATOM 0 HE2 PHE A 11 9.488 -4.724 -4.265 1.00 0.00 H new ATOM 0 HZ PHE A 11 11.166 -4.773 -2.463 1.00 0.00 H new ATOM 137 N GLY A 12 3.388 -5.798 0.892 1.00 0.00 N ATOM 138 CA GLY A 12 1.946 -5.838 1.043 1.00 0.00 C ATOM 139 C GLY A 12 1.419 -4.698 1.892 1.00 0.00 C ATOM 140 O GLY A 12 1.831 -4.527 3.039 1.00 0.00 O ATOM 0 H GLY A 12 3.913 -5.930 1.757 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.480 -5.799 0.059 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.658 -6.787 1.495 1.00 0.00 H new ATOM 144 N CYS A 13 0.507 -3.915 1.327 1.00 0.00 N ATOM 145 CA CYS A 13 -0.076 -2.783 2.038 1.00 0.00 C ATOM 146 C CYS A 13 -0.523 -3.193 3.438 1.00 0.00 C ATOM 147 O CYS A 13 -0.662 -4.379 3.734 1.00 0.00 O ATOM 148 CB CYS A 13 -1.264 -2.219 1.256 1.00 0.00 C ATOM 149 SG CYS A 13 -1.930 -0.665 1.933 1.00 0.00 S ATOM 0 H CYS A 13 0.155 -4.043 0.378 1.00 0.00 H new ATOM 0 HA CYS A 13 0.688 -2.011 2.130 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.959 -2.051 0.223 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.059 -2.964 1.236 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.633 -0.060 1.021 1.00 0.00 H new ATOM 154 N SER A 14 -0.747 -2.202 4.295 1.00 0.00 N ATOM 155 CA SER A 14 -1.175 -2.458 5.665 1.00 0.00 C ATOM 156 C SER A 14 -2.659 -2.150 5.838 1.00 0.00 C ATOM 157 O SER A 14 -3.364 -2.833 6.581 1.00 0.00 O ATOM 158 CB SER A 14 -0.351 -1.620 6.645 1.00 0.00 C ATOM 159 OG SER A 14 -0.492 -0.236 6.376 1.00 0.00 O ATOM 0 H SER A 14 -0.639 -1.214 4.065 1.00 0.00 H new ATOM 0 HA SER A 14 -1.014 -3.515 5.877 1.00 0.00 H new ATOM 0 HB2 SER A 14 -0.671 -1.830 7.666 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.700 -1.902 6.576 1.00 0.00 H new ATOM 0 HG SER A 14 0.043 0.278 7.017 1.00 0.00 H new ATOM 165 N CYS A 15 -3.126 -1.117 5.146 1.00 0.00 N ATOM 166 CA CYS A 15 -4.527 -0.716 5.222 1.00 0.00 C ATOM 167 C CYS A 15 -5.417 -1.705 4.477 1.00 0.00 C ATOM 168 O CYS A 15 -6.474 -2.098 4.969 1.00 0.00 O ATOM 169 CB CYS A 15 -4.709 0.689 4.643 1.00 0.00 C ATOM 170 SG CYS A 15 -6.236 1.507 5.160 1.00 0.00 S ATOM 0 H CYS A 15 -2.556 -0.542 4.526 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.821 -0.710 6.272 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.861 1.306 4.940 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.693 0.627 3.555 1.00 0.00 H new ATOM 0 HG CYS A 15 -6.299 2.688 4.621 1.00 0.00 H new ATOM 176 N CYS A 16 -4.982 -2.103 3.285 1.00 0.00 N ATOM 177 CA CYS A 16 -5.740 -3.044 2.470 1.00 0.00 C ATOM 178 C CYS A 16 -5.054 -4.407 2.434 1.00 0.00 C ATOM 179 O CYS A 16 -4.045 -4.622 3.105 1.00 0.00 O ATOM 180 CB CYS A 16 -5.901 -2.505 1.048 1.00 0.00 C ATOM 181 SG CYS A 16 -4.335 -2.348 0.130 1.00 0.00 S ATOM 0 H CYS A 16 -4.108 -1.788 2.863 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.726 -3.164 2.920 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.570 -3.164 0.495 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.382 -1.528 1.094 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.476 -1.687 0.848 1.00 0.00 H new ATOM 186 N GLU A 17 -5.610 -5.323 1.647 1.00 0.00 N ATOM 187 CA GLU A 17 -5.052 -6.664 1.524 1.00 0.00 C ATOM 188 C GLU A 17 -4.381 -6.852 0.167 1.00 0.00 C ATOM 189 O GLU A 17 -4.309 -7.966 -0.355 1.00 0.00 O ATOM 190 CB GLU A 17 -6.147 -7.716 1.714 1.00 0.00 C ATOM 191 CG GLU A 17 -7.290 -7.590 0.721 1.00 0.00 C ATOM 192 CD GLU A 17 -7.070 -8.420 -0.529 1.00 0.00 C ATOM 193 OE1 GLU A 17 -7.383 -9.629 -0.500 1.00 0.00 O ATOM 194 OE2 GLU A 17 -6.585 -7.862 -1.535 1.00 0.00 O ATOM 0 H GLU A 17 -6.446 -5.161 1.086 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.299 -6.789 2.302 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.706 -8.708 1.623 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.545 -7.636 2.726 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -8.219 -7.900 1.200 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.410 -6.543 0.441 1.00 0.00 H new ATOM 201 N LYS A 18 -3.890 -5.756 -0.401 1.00 0.00 N ATOM 202 CA LYS A 18 -3.224 -5.798 -1.698 1.00 0.00 C ATOM 203 C LYS A 18 -1.713 -5.928 -1.529 1.00 0.00 C ATOM 204 O LYS A 18 -1.185 -5.753 -0.432 1.00 0.00 O ATOM 205 CB LYS A 18 -3.551 -4.539 -2.503 1.00 0.00 C ATOM 206 CG LYS A 18 -5.001 -4.463 -2.950 1.00 0.00 C ATOM 207 CD LYS A 18 -5.411 -3.036 -3.274 1.00 0.00 C ATOM 208 CE LYS A 18 -6.606 -2.998 -4.214 1.00 0.00 C ATOM 209 NZ LYS A 18 -6.793 -1.651 -4.821 1.00 0.00 N ATOM 0 H LYS A 18 -3.941 -4.827 0.017 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.589 -6.672 -2.238 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.319 -3.661 -1.900 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.906 -4.502 -3.381 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.145 -5.092 -3.828 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.646 -4.858 -2.165 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.655 -2.509 -2.352 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.572 -2.510 -3.729 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.470 -3.736 -5.004 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.507 -3.278 -3.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.617 -1.667 -5.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.948 -0.950 -4.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.944 -1.394 -5.364 1.00 0.00 H new ATOM 223 N ALA A 19 -1.025 -6.234 -2.624 1.00 0.00 N ATOM 224 CA ALA A 19 0.425 -6.383 -2.597 1.00 0.00 C ATOM 225 C ALA A 19 1.035 -6.060 -3.957 1.00 0.00 C ATOM 226 O ALA A 19 0.407 -6.267 -4.996 1.00 0.00 O ATOM 227 CB ALA A 19 0.802 -7.794 -2.169 1.00 0.00 C ATOM 0 H ALA A 19 -1.448 -6.383 -3.540 1.00 0.00 H new ATOM 0 HA ALA A 19 0.825 -5.675 -1.871 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.888 -7.892 -2.153 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.405 -7.990 -1.173 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.383 -8.512 -2.874 1.00 0.00 H new ATOM 233 N PHE A 20 2.263 -5.551 -3.944 1.00 0.00 N ATOM 234 CA PHE A 20 2.957 -5.197 -5.176 1.00 0.00 C ATOM 235 C PHE A 20 4.368 -5.778 -5.191 1.00 0.00 C ATOM 236 O PHE A 20 5.025 -5.868 -4.154 1.00 0.00 O ATOM 237 CB PHE A 20 3.018 -3.677 -5.334 1.00 0.00 C ATOM 238 CG PHE A 20 1.679 -3.007 -5.209 1.00 0.00 C ATOM 239 CD1 PHE A 20 1.106 -2.801 -3.965 1.00 0.00 C ATOM 240 CD2 PHE A 20 0.994 -2.583 -6.337 1.00 0.00 C ATOM 241 CE1 PHE A 20 -0.126 -2.186 -3.848 1.00 0.00 C ATOM 242 CE2 PHE A 20 -0.238 -1.967 -6.226 1.00 0.00 C ATOM 243 CZ PHE A 20 -0.798 -1.767 -4.979 1.00 0.00 C ATOM 0 H PHE A 20 2.798 -5.375 -3.093 1.00 0.00 H new ATOM 0 HA PHE A 20 2.399 -5.620 -6.012 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.692 -3.268 -4.581 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.446 -3.438 -6.308 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.628 -3.125 -3.077 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.428 -2.736 -7.314 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.563 -2.033 -2.872 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.762 -1.642 -7.113 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.760 -1.284 -4.889 1.00 0.00 H new ATOM 253 N SER A 21 4.826 -6.172 -6.375 1.00 0.00 N ATOM 254 CA SER A 21 6.157 -6.749 -6.526 1.00 0.00 C ATOM 255 C SER A 21 7.206 -5.655 -6.702 1.00 0.00 C ATOM 256 O SER A 21 8.207 -5.845 -7.394 1.00 0.00 O ATOM 257 CB SER A 21 6.191 -7.701 -7.723 1.00 0.00 C ATOM 258 OG SER A 21 7.413 -8.416 -7.772 1.00 0.00 O ATOM 0 H SER A 21 4.295 -6.102 -7.243 1.00 0.00 H new ATOM 0 HA SER A 21 6.388 -7.308 -5.620 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.359 -8.402 -7.658 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.060 -7.135 -8.645 1.00 0.00 H new ATOM 0 HG SER A 21 8.160 -7.798 -7.628 1.00 0.00 H new ATOM 264 N SER A 22 6.970 -4.510 -6.070 1.00 0.00 N ATOM 265 CA SER A 22 7.892 -3.384 -6.158 1.00 0.00 C ATOM 266 C SER A 22 7.518 -2.296 -5.156 1.00 0.00 C ATOM 267 O SER A 22 6.388 -1.807 -5.145 1.00 0.00 O ATOM 268 CB SER A 22 7.893 -2.809 -7.576 1.00 0.00 C ATOM 269 OG SER A 22 9.085 -2.086 -7.832 1.00 0.00 O ATOM 0 H SER A 22 6.148 -4.338 -5.491 1.00 0.00 H new ATOM 0 HA SER A 22 8.892 -3.745 -5.919 1.00 0.00 H new ATOM 0 HB2 SER A 22 7.792 -3.618 -8.300 1.00 0.00 H new ATOM 0 HB3 SER A 22 7.031 -2.154 -7.707 1.00 0.00 H new ATOM 0 HG SER A 22 9.062 -1.730 -8.745 1.00 0.00 H new ATOM 275 N LYS A 23 8.475 -1.921 -4.315 1.00 0.00 N ATOM 276 CA LYS A 23 8.250 -0.890 -3.309 1.00 0.00 C ATOM 277 C LYS A 23 7.605 0.345 -3.930 1.00 0.00 C ATOM 278 O LYS A 23 6.734 0.972 -3.327 1.00 0.00 O ATOM 279 CB LYS A 23 9.570 -0.505 -2.638 1.00 0.00 C ATOM 280 CG LYS A 23 9.893 -1.337 -1.408 1.00 0.00 C ATOM 281 CD LYS A 23 9.327 -0.708 -0.146 1.00 0.00 C ATOM 282 CE LYS A 23 7.900 -1.168 0.114 1.00 0.00 C ATOM 283 NZ LYS A 23 7.482 -0.910 1.520 1.00 0.00 N ATOM 0 H LYS A 23 9.415 -2.316 -4.310 1.00 0.00 H new ATOM 0 HA LYS A 23 7.572 -1.294 -2.557 1.00 0.00 H new ATOM 0 HB2 LYS A 23 10.379 -0.610 -3.360 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.531 0.547 -2.355 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.486 -2.341 -1.529 1.00 0.00 H new ATOM 0 HG3 LYS A 23 10.974 -1.441 -1.311 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.955 -0.969 0.705 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.349 0.378 -0.238 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.222 -0.653 -0.567 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.817 -2.234 -0.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.602 -1.426 1.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.228 -1.232 2.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.324 0.109 1.654 1.00 0.00 H new ATOM 297 N SER A 24 8.038 0.688 -5.139 1.00 0.00 N ATOM 298 CA SER A 24 7.504 1.850 -5.841 1.00 0.00 C ATOM 299 C SER A 24 6.015 1.676 -6.125 1.00 0.00 C ATOM 300 O SER A 24 5.217 2.584 -5.894 1.00 0.00 O ATOM 301 CB SER A 24 8.262 2.074 -7.151 1.00 0.00 C ATOM 302 OG SER A 24 7.755 1.244 -8.182 1.00 0.00 O ATOM 0 H SER A 24 8.757 0.178 -5.653 1.00 0.00 H new ATOM 0 HA SER A 24 7.635 2.722 -5.200 1.00 0.00 H new ATOM 0 HB2 SER A 24 8.180 3.120 -7.448 1.00 0.00 H new ATOM 0 HB3 SER A 24 9.322 1.867 -7.002 1.00 0.00 H new ATOM 0 HG SER A 24 8.255 1.407 -9.009 1.00 0.00 H new ATOM 308 N TYR A 25 5.649 0.502 -6.628 1.00 0.00 N ATOM 309 CA TYR A 25 4.257 0.208 -6.946 1.00 0.00 C ATOM 310 C TYR A 25 3.372 0.354 -5.712 1.00 0.00 C ATOM 311 O TYR A 25 2.305 0.967 -5.766 1.00 0.00 O ATOM 312 CB TYR A 25 4.129 -1.207 -7.514 1.00 0.00 C ATOM 313 CG TYR A 25 4.287 -1.272 -9.017 1.00 0.00 C ATOM 314 CD1 TYR A 25 3.590 -0.402 -9.846 1.00 0.00 C ATOM 315 CD2 TYR A 25 5.130 -2.205 -9.607 1.00 0.00 C ATOM 316 CE1 TYR A 25 3.730 -0.458 -11.220 1.00 0.00 C ATOM 317 CE2 TYR A 25 5.278 -2.268 -10.979 1.00 0.00 C ATOM 318 CZ TYR A 25 4.575 -1.393 -11.781 1.00 0.00 C ATOM 319 OH TYR A 25 4.718 -1.453 -13.148 1.00 0.00 O ATOM 0 H TYR A 25 6.297 -0.261 -6.824 1.00 0.00 H new ATOM 0 HA TYR A 25 3.924 0.925 -7.696 1.00 0.00 H new ATOM 0 HB2 TYR A 25 4.881 -1.845 -7.050 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.155 -1.612 -7.241 1.00 0.00 H new ATOM 0 HD1 TYR A 25 2.927 0.331 -9.409 1.00 0.00 H new ATOM 0 HD2 TYR A 25 5.679 -2.893 -8.982 1.00 0.00 H new ATOM 0 HE1 TYR A 25 3.181 0.226 -11.850 1.00 0.00 H new ATOM 0 HE2 TYR A 25 5.940 -2.998 -11.421 1.00 0.00 H new ATOM 0 HH TYR A 25 5.350 -2.165 -13.380 1.00 0.00 H new ATOM 329 N LEU A 26 3.824 -0.214 -4.599 1.00 0.00 N ATOM 330 CA LEU A 26 3.076 -0.148 -3.348 1.00 0.00 C ATOM 331 C LEU A 26 2.871 1.300 -2.912 1.00 0.00 C ATOM 332 O LEU A 26 1.757 1.708 -2.581 1.00 0.00 O ATOM 333 CB LEU A 26 3.807 -0.924 -2.252 1.00 0.00 C ATOM 334 CG LEU A 26 3.300 -0.710 -0.825 1.00 0.00 C ATOM 335 CD1 LEU A 26 1.856 -1.170 -0.698 1.00 0.00 C ATOM 336 CD2 LEU A 26 4.185 -1.443 0.172 1.00 0.00 C ATOM 0 H LEU A 26 4.704 -0.725 -4.537 1.00 0.00 H new ATOM 0 HA LEU A 26 2.098 -0.600 -3.514 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.743 -1.987 -2.483 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.862 -0.654 -2.286 1.00 0.00 H new ATOM 0 HG LEU A 26 3.342 0.356 -0.601 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.512 -1.010 0.324 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.231 -0.600 -1.385 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.789 -2.230 -0.942 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.809 -1.279 1.182 1.00 0.00 H new ATOM 0 HD22 LEU A 26 4.176 -2.510 -0.050 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.205 -1.066 0.099 1.00 0.00 H new ATOM 348 N LEU A 27 3.952 2.072 -2.916 1.00 0.00 N ATOM 349 CA LEU A 27 3.891 3.475 -2.523 1.00 0.00 C ATOM 350 C LEU A 27 2.847 4.226 -3.343 1.00 0.00 C ATOM 351 O LEU A 27 1.900 4.790 -2.796 1.00 0.00 O ATOM 352 CB LEU A 27 5.261 4.133 -2.695 1.00 0.00 C ATOM 353 CG LEU A 27 6.355 3.667 -1.734 1.00 0.00 C ATOM 354 CD1 LEU A 27 7.723 4.120 -2.221 1.00 0.00 C ATOM 355 CD2 LEU A 27 6.088 4.188 -0.329 1.00 0.00 C ATOM 0 H LEU A 27 4.881 1.750 -3.187 1.00 0.00 H new ATOM 0 HA LEU A 27 3.602 3.520 -1.473 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.602 3.955 -3.715 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.141 5.210 -2.582 1.00 0.00 H new ATOM 0 HG LEU A 27 6.345 2.577 -1.704 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.489 3.779 -1.524 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.916 3.698 -3.207 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.746 5.208 -2.281 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.877 3.847 0.342 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.070 5.278 -0.342 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.126 3.813 0.021 1.00 0.00 H new ATOM 367 N VAL A 28 3.026 4.227 -4.661 1.00 0.00 N ATOM 368 CA VAL A 28 2.098 4.905 -5.558 1.00 0.00 C ATOM 369 C VAL A 28 0.659 4.483 -5.281 1.00 0.00 C ATOM 370 O VAL A 28 -0.270 5.279 -5.418 1.00 0.00 O ATOM 371 CB VAL A 28 2.431 4.616 -7.033 1.00 0.00 C ATOM 372 CG1 VAL A 28 1.442 5.317 -7.952 1.00 0.00 C ATOM 373 CG2 VAL A 28 3.858 5.040 -7.349 1.00 0.00 C ATOM 0 H VAL A 28 3.805 3.766 -5.130 1.00 0.00 H new ATOM 0 HA VAL A 28 2.202 5.974 -5.373 1.00 0.00 H new ATOM 0 HB VAL A 28 2.349 3.542 -7.202 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.694 5.101 -8.990 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.434 4.960 -7.741 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.489 6.393 -7.784 1.00 0.00 H new ATOM 0 HG21 VAL A 28 4.077 4.829 -8.396 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.970 6.108 -7.163 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.551 4.487 -6.715 1.00 0.00 H new ATOM 383 N HIS A 29 0.482 3.224 -4.891 1.00 0.00 N ATOM 384 CA HIS A 29 -0.845 2.696 -4.593 1.00 0.00 C ATOM 385 C HIS A 29 -1.441 3.383 -3.369 1.00 0.00 C ATOM 386 O HIS A 29 -2.608 3.774 -3.373 1.00 0.00 O ATOM 387 CB HIS A 29 -0.775 1.186 -4.362 1.00 0.00 C ATOM 388 CG HIS A 29 -1.858 0.667 -3.467 1.00 0.00 C ATOM 389 ND1 HIS A 29 -3.171 0.545 -3.867 1.00 0.00 N ATOM 390 CD2 HIS A 29 -1.815 0.234 -2.185 1.00 0.00 C ATOM 391 CE1 HIS A 29 -3.891 0.062 -2.869 1.00 0.00 C ATOM 392 NE2 HIS A 29 -3.091 -0.135 -1.837 1.00 0.00 N ATOM 0 H HIS A 29 1.240 2.551 -4.774 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.490 2.896 -5.449 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.834 0.676 -5.324 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.194 0.937 -3.929 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.940 0.187 -1.554 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -4.952 -0.137 -2.894 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -3.375 -0.502 -0.929 1.00 0.00 H new ATOM 400 N GLN A 30 -0.633 3.525 -2.323 1.00 0.00 N ATOM 401 CA GLN A 30 -1.083 4.164 -1.092 1.00 0.00 C ATOM 402 C GLN A 30 -1.774 5.491 -1.388 1.00 0.00 C ATOM 403 O GLN A 30 -2.536 6.000 -0.567 1.00 0.00 O ATOM 404 CB GLN A 30 0.100 4.391 -0.149 1.00 0.00 C ATOM 405 CG GLN A 30 0.357 3.227 0.795 1.00 0.00 C ATOM 406 CD GLN A 30 1.819 3.096 1.174 1.00 0.00 C ATOM 407 OE1 GLN A 30 2.374 3.954 1.861 1.00 0.00 O ATOM 408 NE2 GLN A 30 2.452 2.017 0.727 1.00 0.00 N ATOM 0 H GLN A 30 0.336 3.206 -2.303 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.801 3.501 -0.610 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.997 4.572 -0.741 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.082 5.291 0.438 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.238 3.358 1.698 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.023 2.302 0.325 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.953 1.331 0.160 1.00 0.00 H new ATOM 0 HE22 GLN A 30 3.437 1.874 0.950 1.00 0.00 H new ATOM 417 N GLN A 31 -1.503 6.044 -2.565 1.00 0.00 N ATOM 418 CA GLN A 31 -2.098 7.312 -2.968 1.00 0.00 C ATOM 419 C GLN A 31 -3.618 7.263 -2.848 1.00 0.00 C ATOM 420 O GLN A 31 -4.258 8.260 -2.510 1.00 0.00 O ATOM 421 CB GLN A 31 -1.700 7.653 -4.405 1.00 0.00 C ATOM 422 CG GLN A 31 -0.255 8.104 -4.546 1.00 0.00 C ATOM 423 CD GLN A 31 0.099 8.496 -5.967 1.00 0.00 C ATOM 424 OE1 GLN A 31 -0.740 8.437 -6.866 1.00 0.00 O ATOM 425 NE2 GLN A 31 1.347 8.899 -6.176 1.00 0.00 N ATOM 0 H GLN A 31 -0.875 5.634 -3.256 1.00 0.00 H new ATOM 0 HA GLN A 31 -1.723 8.088 -2.300 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.862 6.778 -5.035 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -2.355 8.440 -4.778 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -0.077 8.952 -3.884 1.00 0.00 H new ATOM 0 HG3 GLN A 31 0.406 7.301 -4.220 1.00 0.00 H new ATOM 0 HE21 GLN A 31 2.009 8.932 -5.401 1.00 0.00 H new ATOM 0 HE22 GLN A 31 1.644 9.176 -7.112 1.00 0.00 H new ATOM 434 N THR A 32 -4.191 6.096 -3.126 1.00 0.00 N ATOM 435 CA THR A 32 -5.636 5.917 -3.050 1.00 0.00 C ATOM 436 C THR A 32 -6.128 6.025 -1.612 1.00 0.00 C ATOM 437 O THR A 32 -7.310 6.269 -1.367 1.00 0.00 O ATOM 438 CB THR A 32 -6.064 4.554 -3.626 1.00 0.00 C ATOM 439 OG1 THR A 32 -7.492 4.459 -3.650 1.00 0.00 O ATOM 440 CG2 THR A 32 -5.488 3.413 -2.801 1.00 0.00 C ATOM 0 H THR A 32 -3.677 5.261 -3.406 1.00 0.00 H new ATOM 0 HA THR A 32 -6.085 6.712 -3.645 1.00 0.00 H new ATOM 0 HB THR A 32 -5.678 4.477 -4.643 1.00 0.00 H new ATOM 0 HG1 THR A 32 -7.756 3.590 -4.019 1.00 0.00 H new ATOM 0 HG21 THR A 32 -5.804 2.461 -3.227 1.00 0.00 H new ATOM 0 HG22 THR A 32 -4.400 3.471 -2.809 1.00 0.00 H new ATOM 0 HG23 THR A 32 -5.847 3.489 -1.775 1.00 0.00 H new ATOM 448 N HIS A 33 -5.215 5.844 -0.663 1.00 0.00 N ATOM 449 CA HIS A 33 -5.557 5.923 0.752 1.00 0.00 C ATOM 450 C HIS A 33 -5.415 7.352 1.267 1.00 0.00 C ATOM 451 O HIS A 33 -5.941 7.696 2.325 1.00 0.00 O ATOM 452 CB HIS A 33 -4.667 4.984 1.567 1.00 0.00 C ATOM 453 CG HIS A 33 -5.079 3.547 1.487 1.00 0.00 C ATOM 454 ND1 HIS A 33 -6.296 3.086 1.945 1.00 0.00 N ATOM 455 CD2 HIS A 33 -4.430 2.465 0.996 1.00 0.00 C ATOM 456 CE1 HIS A 33 -6.376 1.783 1.741 1.00 0.00 C ATOM 457 NE2 HIS A 33 -5.257 1.382 1.165 1.00 0.00 N ATOM 0 H HIS A 33 -4.233 5.642 -0.849 1.00 0.00 H new ATOM 0 HA HIS A 33 -6.597 5.616 0.866 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.639 5.078 1.218 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -4.680 5.299 2.610 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.445 2.455 0.554 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -7.214 1.153 2.001 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -5.042 0.423 0.890 1.00 0.00 H new