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 21 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 22 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 13 CYS SG : rot 171:sc= 0.0671 USER MOD Set 2.2: A 15 CYS SG : rot -143:sc= 0 USER MOD Set 2.3: A 16 CYS SG : rot -42:sc= -0.507 USER MOD Set 2.4: A 29 HIS : no HD1:sc= -0.43 K(o=-2.4,f=-8.6!) USER MOD Set 2.5: A 30 GLN : amide:sc= -0.421 K(o=-2.4,f=-1.5) USER MOD Set 2.6: A 33 HIS : no HD1:sc= -1.09 X(o=-2.4,f=-2.5!) 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+ -163:sc= -0.0232 (180deg=-0.192) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -0.0172 K(o=-0.017,f=-1.2) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 5.048 -11.509 -3.974 1.00 0.00 N ATOM 82 CA LYS A 9 4.638 -10.193 -3.500 1.00 0.00 C ATOM 83 C LYS A 9 4.997 -10.008 -2.029 1.00 0.00 C ATOM 84 O LYS A 9 4.133 -9.983 -1.152 1.00 0.00 O ATOM 85 CB LYS A 9 3.132 -10.005 -3.695 1.00 0.00 C ATOM 86 CG LYS A 9 2.698 -10.038 -5.151 1.00 0.00 C ATOM 87 CD LYS A 9 2.970 -8.713 -5.844 1.00 0.00 C ATOM 88 CE LYS A 9 1.970 -8.453 -6.960 1.00 0.00 C ATOM 89 NZ LYS A 9 2.213 -9.332 -8.138 1.00 0.00 N ATOM 0 HA LYS A 9 5.171 -9.442 -4.083 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.603 -10.786 -3.149 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.834 -9.052 -3.257 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.226 -10.837 -5.671 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.634 -10.269 -5.209 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.923 -7.904 -5.116 1.00 0.00 H new ATOM 0 HD3 LYS A 9 3.981 -8.715 -6.253 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.959 -8.617 -6.587 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.032 -7.409 -7.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.511 -9.124 -8.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.169 -9.158 -8.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.129 -10.328 -7.851 1.00 0.00 H new ATOM 103 N PRO A 10 6.302 -9.874 -1.750 1.00 0.00 N ATOM 104 CA PRO A 10 6.805 -9.688 -0.386 1.00 0.00 C ATOM 105 C PRO A 10 6.443 -8.320 0.183 1.00 0.00 C ATOM 106 O PRO A 10 6.764 -8.009 1.330 1.00 0.00 O ATOM 107 CB PRO A 10 8.322 -9.815 -0.546 1.00 0.00 C ATOM 108 CG PRO A 10 8.586 -9.435 -1.962 1.00 0.00 C ATOM 109 CD PRO A 10 7.388 -9.895 -2.745 1.00 0.00 C ATOM 0 HA PRO A 10 6.374 -10.409 0.309 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.849 -9.158 0.145 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.658 -10.831 -0.339 1.00 0.00 H new ATOM 0 HG2 PRO A 10 8.724 -8.358 -2.058 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.497 -9.907 -2.329 1.00 0.00 H new ATOM 0 HD2 PRO A 10 7.177 -9.232 -3.584 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.536 -10.893 -3.157 1.00 0.00 H new ATOM 117 N PHE A 11 5.772 -7.507 -0.625 1.00 0.00 N ATOM 118 CA PHE A 11 5.366 -6.171 -0.202 1.00 0.00 C ATOM 119 C PHE A 11 3.848 -6.076 -0.085 1.00 0.00 C ATOM 120 O PHE A 11 3.135 -6.079 -1.088 1.00 0.00 O ATOM 121 CB PHE A 11 5.880 -5.122 -1.190 1.00 0.00 C ATOM 122 CG PHE A 11 7.331 -4.781 -1.002 1.00 0.00 C ATOM 123 CD1 PHE A 11 8.281 -5.782 -0.880 1.00 0.00 C ATOM 124 CD2 PHE A 11 7.744 -3.460 -0.947 1.00 0.00 C ATOM 125 CE1 PHE A 11 9.617 -5.472 -0.707 1.00 0.00 C ATOM 126 CE2 PHE A 11 9.078 -3.144 -0.775 1.00 0.00 C ATOM 127 CZ PHE A 11 10.016 -4.151 -0.654 1.00 0.00 C ATOM 0 H PHE A 11 5.497 -7.749 -1.577 1.00 0.00 H new ATOM 0 HA PHE A 11 5.801 -5.979 0.779 1.00 0.00 H new ATOM 0 HB2 PHE A 11 5.730 -5.487 -2.206 1.00 0.00 H new ATOM 0 HB3 PHE A 11 5.285 -4.214 -1.086 1.00 0.00 H new ATOM 0 HD1 PHE A 11 7.974 -6.817 -0.921 1.00 0.00 H new ATOM 0 HD2 PHE A 11 7.015 -2.668 -1.040 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.348 -6.262 -0.613 1.00 0.00 H new ATOM 0 HE2 PHE A 11 9.387 -2.110 -0.735 1.00 0.00 H new ATOM 0 HZ PHE A 11 11.059 -3.906 -0.518 1.00 0.00 H new ATOM 137 N GLY A 12 3.359 -5.992 1.149 1.00 0.00 N ATOM 138 CA GLY A 12 1.929 -5.897 1.375 1.00 0.00 C ATOM 139 C GLY A 12 1.533 -4.598 2.048 1.00 0.00 C ATOM 140 O GLY A 12 2.159 -4.178 3.021 1.00 0.00 O ATOM 0 H GLY A 12 3.928 -5.988 1.996 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.407 -5.982 0.422 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.605 -6.735 1.992 1.00 0.00 H new ATOM 144 N CYS A 13 0.491 -3.958 1.528 1.00 0.00 N ATOM 145 CA CYS A 13 0.013 -2.697 2.082 1.00 0.00 C ATOM 146 C CYS A 13 -0.463 -2.881 3.520 1.00 0.00 C ATOM 147 O CYS A 13 -0.685 -4.004 3.972 1.00 0.00 O ATOM 148 CB CYS A 13 -1.124 -2.137 1.224 1.00 0.00 C ATOM 149 SG CYS A 13 -1.621 -0.441 1.664 1.00 0.00 S ATOM 0 H CYS A 13 -0.039 -4.292 0.723 1.00 0.00 H new ATOM 0 HA CYS A 13 0.843 -1.990 2.080 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.818 -2.155 0.178 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.990 -2.793 1.314 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.447 0.015 0.770 1.00 0.00 H new ATOM 154 N SER A 14 -0.619 -1.770 4.233 1.00 0.00 N ATOM 155 CA SER A 14 -1.065 -1.808 5.620 1.00 0.00 C ATOM 156 C SER A 14 -2.551 -1.478 5.722 1.00 0.00 C ATOM 157 O SER A 14 -3.261 -2.016 6.572 1.00 0.00 O ATOM 158 CB SER A 14 -0.254 -0.824 6.466 1.00 0.00 C ATOM 159 OG SER A 14 1.013 -1.364 6.800 1.00 0.00 O ATOM 0 H SER A 14 -0.443 -0.832 3.872 1.00 0.00 H new ATOM 0 HA SER A 14 -0.908 -2.818 5.999 1.00 0.00 H new ATOM 0 HB2 SER A 14 -0.122 0.109 5.918 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.803 -0.584 7.377 1.00 0.00 H new ATOM 0 HG SER A 14 1.513 -0.716 7.339 1.00 0.00 H new ATOM 165 N CYS A 15 -3.015 -0.590 4.849 1.00 0.00 N ATOM 166 CA CYS A 15 -4.417 -0.187 4.840 1.00 0.00 C ATOM 167 C CYS A 15 -5.294 -1.284 4.246 1.00 0.00 C ATOM 168 O CYS A 15 -6.359 -1.598 4.779 1.00 0.00 O ATOM 169 CB CYS A 15 -4.591 1.108 4.045 1.00 0.00 C ATOM 170 SG CYS A 15 -6.092 2.029 4.455 1.00 0.00 S ATOM 0 H CYS A 15 -2.441 -0.136 4.139 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.728 -0.017 5.871 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.726 1.748 4.219 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.603 0.870 2.981 1.00 0.00 H new ATOM 0 HG CYS A 15 -6.579 2.567 3.377 1.00 0.00 H new ATOM 176 N CYS A 16 -4.841 -1.864 3.140 1.00 0.00 N ATOM 177 CA CYS A 16 -5.585 -2.925 2.472 1.00 0.00 C ATOM 178 C CYS A 16 -4.806 -4.237 2.501 1.00 0.00 C ATOM 179 O CYS A 16 -3.743 -4.325 3.115 1.00 0.00 O ATOM 180 CB CYS A 16 -5.887 -2.531 1.024 1.00 0.00 C ATOM 181 SG CYS A 16 -4.404 -2.250 0.005 1.00 0.00 S ATOM 0 H CYS A 16 -3.961 -1.617 2.687 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.524 -3.068 3.007 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.488 -3.315 0.563 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.492 -1.624 1.024 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.522 -1.591 0.696 1.00 0.00 H new ATOM 186 N GLU A 17 -5.344 -5.253 1.833 1.00 0.00 N ATOM 187 CA GLU A 17 -4.699 -6.560 1.784 1.00 0.00 C ATOM 188 C GLU A 17 -4.060 -6.800 0.419 1.00 0.00 C ATOM 189 O GLU A 17 -3.916 -7.941 -0.020 1.00 0.00 O ATOM 190 CB GLU A 17 -5.714 -7.665 2.086 1.00 0.00 C ATOM 191 CG GLU A 17 -6.716 -7.893 0.967 1.00 0.00 C ATOM 192 CD GLU A 17 -7.950 -8.642 1.433 1.00 0.00 C ATOM 193 OE1 GLU A 17 -8.322 -8.493 2.616 1.00 0.00 O ATOM 194 OE2 GLU A 17 -8.542 -9.377 0.616 1.00 0.00 O ATOM 0 H GLU A 17 -6.223 -5.196 1.319 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.915 -6.579 2.541 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.179 -8.595 2.279 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.253 -7.412 2.999 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.015 -6.931 0.550 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.237 -8.453 0.164 1.00 0.00 H new ATOM 201 N LYS A 18 -3.679 -5.716 -0.248 1.00 0.00 N ATOM 202 CA LYS A 18 -3.055 -5.806 -1.562 1.00 0.00 C ATOM 203 C LYS A 18 -1.543 -5.965 -1.437 1.00 0.00 C ATOM 204 O LYS A 18 -0.945 -5.540 -0.449 1.00 0.00 O ATOM 205 CB LYS A 18 -3.380 -4.561 -2.391 1.00 0.00 C ATOM 206 CG LYS A 18 -4.822 -4.507 -2.867 1.00 0.00 C ATOM 207 CD LYS A 18 -5.158 -3.156 -3.474 1.00 0.00 C ATOM 208 CE LYS A 18 -6.364 -3.244 -4.398 1.00 0.00 C ATOM 209 NZ LYS A 18 -6.041 -3.960 -5.663 1.00 0.00 N ATOM 0 H LYS A 18 -3.792 -4.764 0.101 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.455 -6.686 -2.066 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.169 -3.673 -1.795 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.719 -4.528 -3.257 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.992 -5.291 -3.605 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.490 -4.707 -2.030 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.359 -2.439 -2.679 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.299 -2.782 -4.030 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.177 -3.759 -3.886 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.719 -2.240 -4.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.772 -3.756 -6.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.116 -3.641 -6.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.008 -4.984 -5.484 1.00 0.00 H new ATOM 223 N ALA A 19 -0.931 -6.579 -2.444 1.00 0.00 N ATOM 224 CA ALA A 19 0.511 -6.790 -2.448 1.00 0.00 C ATOM 225 C ALA A 19 1.123 -6.380 -3.783 1.00 0.00 C ATOM 226 O ALA A 19 0.481 -6.483 -4.829 1.00 0.00 O ATOM 227 CB ALA A 19 0.832 -8.245 -2.142 1.00 0.00 C ATOM 0 H ALA A 19 -1.412 -6.939 -3.268 1.00 0.00 H new ATOM 0 HA ALA A 19 0.947 -6.162 -1.671 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.913 -8.388 -2.148 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.437 -8.506 -1.160 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.377 -8.885 -2.898 1.00 0.00 H new ATOM 233 N PHE A 20 2.367 -5.915 -3.741 1.00 0.00 N ATOM 234 CA PHE A 20 3.065 -5.488 -4.948 1.00 0.00 C ATOM 235 C PHE A 20 4.446 -6.131 -5.034 1.00 0.00 C ATOM 236 O PHE A 20 5.025 -6.522 -4.020 1.00 0.00 O ATOM 237 CB PHE A 20 3.197 -3.964 -4.974 1.00 0.00 C ATOM 238 CG PHE A 20 1.877 -3.248 -4.981 1.00 0.00 C ATOM 239 CD1 PHE A 20 1.232 -2.945 -3.793 1.00 0.00 C ATOM 240 CD2 PHE A 20 1.282 -2.876 -6.176 1.00 0.00 C ATOM 241 CE1 PHE A 20 0.016 -2.287 -3.797 1.00 0.00 C ATOM 242 CE2 PHE A 20 0.067 -2.218 -6.186 1.00 0.00 C ATOM 243 CZ PHE A 20 -0.566 -1.922 -4.995 1.00 0.00 C ATOM 0 H PHE A 20 2.913 -5.824 -2.884 1.00 0.00 H new ATOM 0 HA PHE A 20 2.480 -5.810 -5.809 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.771 -3.642 -4.105 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.765 -3.671 -5.857 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.684 -3.226 -2.853 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.774 -3.103 -7.110 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.478 -2.059 -2.864 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.387 -1.936 -7.124 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.515 -1.406 -5.000 1.00 0.00 H new ATOM 253 N SER A 21 4.968 -6.238 -6.252 1.00 0.00 N ATOM 254 CA SER A 21 6.279 -6.837 -6.472 1.00 0.00 C ATOM 255 C SER A 21 7.390 -5.900 -6.009 1.00 0.00 C ATOM 256 O SER A 21 8.402 -6.340 -5.465 1.00 0.00 O ATOM 257 CB SER A 21 6.466 -7.177 -7.952 1.00 0.00 C ATOM 258 OG SER A 21 6.218 -6.046 -8.770 1.00 0.00 O ATOM 0 H SER A 21 4.503 -5.918 -7.101 1.00 0.00 H new ATOM 0 HA SER A 21 6.334 -7.754 -5.886 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.481 -7.536 -8.121 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.791 -7.986 -8.231 1.00 0.00 H new ATOM 0 HG SER A 21 6.346 -6.288 -9.711 1.00 0.00 H new ATOM 264 N SER A 22 7.192 -4.604 -6.231 1.00 0.00 N ATOM 265 CA SER A 22 8.178 -3.603 -5.841 1.00 0.00 C ATOM 266 C SER A 22 7.557 -2.560 -4.917 1.00 0.00 C ATOM 267 O SER A 22 6.352 -2.578 -4.661 1.00 0.00 O ATOM 268 CB SER A 22 8.761 -2.921 -7.080 1.00 0.00 C ATOM 269 OG SER A 22 9.238 -3.876 -8.011 1.00 0.00 O ATOM 0 H SER A 22 6.358 -4.223 -6.679 1.00 0.00 H new ATOM 0 HA SER A 22 8.979 -4.109 -5.303 1.00 0.00 H new ATOM 0 HB2 SER A 22 7.998 -2.300 -7.550 1.00 0.00 H new ATOM 0 HB3 SER A 22 9.575 -2.258 -6.785 1.00 0.00 H new ATOM 0 HG SER A 22 9.604 -3.415 -8.794 1.00 0.00 H new ATOM 275 N LYS A 23 8.387 -1.650 -4.419 1.00 0.00 N ATOM 276 CA LYS A 23 7.922 -0.597 -3.524 1.00 0.00 C ATOM 277 C LYS A 23 7.291 0.547 -4.312 1.00 0.00 C ATOM 278 O LYS A 23 6.112 0.855 -4.140 1.00 0.00 O ATOM 279 CB LYS A 23 9.083 -0.068 -2.678 1.00 0.00 C ATOM 280 CG LYS A 23 8.637 0.735 -1.468 1.00 0.00 C ATOM 281 CD LYS A 23 9.743 1.648 -0.967 1.00 0.00 C ATOM 282 CE LYS A 23 9.294 2.458 0.239 1.00 0.00 C ATOM 283 NZ LYS A 23 9.372 1.668 1.499 1.00 0.00 N ATOM 0 H LYS A 23 9.386 -1.621 -4.620 1.00 0.00 H new ATOM 0 HA LYS A 23 7.165 -1.023 -2.865 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.690 -0.909 -2.342 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.722 0.556 -3.303 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.762 1.331 -1.728 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.335 0.056 -0.671 1.00 0.00 H new ATOM 0 HD2 LYS A 23 10.616 1.052 -0.701 1.00 0.00 H new ATOM 0 HD3 LYS A 23 10.049 2.323 -1.766 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.916 3.349 0.330 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.270 2.798 0.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.058 2.256 2.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.759 0.831 1.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.354 1.365 1.658 1.00 0.00 H new ATOM 297 N SER A 24 8.084 1.172 -5.177 1.00 0.00 N ATOM 298 CA SER A 24 7.603 2.283 -5.989 1.00 0.00 C ATOM 299 C SER A 24 6.140 2.081 -6.374 1.00 0.00 C ATOM 300 O SER A 24 5.332 3.006 -6.291 1.00 0.00 O ATOM 301 CB SER A 24 8.458 2.428 -7.250 1.00 0.00 C ATOM 302 OG SER A 24 9.658 3.130 -6.974 1.00 0.00 O ATOM 0 H SER A 24 9.062 0.928 -5.333 1.00 0.00 H new ATOM 0 HA SER A 24 7.683 3.195 -5.397 1.00 0.00 H new ATOM 0 HB2 SER A 24 8.694 1.441 -7.649 1.00 0.00 H new ATOM 0 HB3 SER A 24 7.893 2.956 -8.018 1.00 0.00 H new ATOM 0 HG SER A 24 10.188 3.208 -7.795 1.00 0.00 H new ATOM 308 N TYR A 25 5.808 0.866 -6.796 1.00 0.00 N ATOM 309 CA TYR A 25 4.444 0.543 -7.196 1.00 0.00 C ATOM 310 C TYR A 25 3.505 0.559 -5.994 1.00 0.00 C ATOM 311 O TYR A 25 2.406 1.111 -6.056 1.00 0.00 O ATOM 312 CB TYR A 25 4.400 -0.828 -7.873 1.00 0.00 C ATOM 313 CG TYR A 25 4.817 -0.799 -9.327 1.00 0.00 C ATOM 314 CD1 TYR A 25 4.155 0.009 -10.243 1.00 0.00 C ATOM 315 CD2 TYR A 25 5.870 -1.580 -9.784 1.00 0.00 C ATOM 316 CE1 TYR A 25 4.531 0.039 -11.572 1.00 0.00 C ATOM 317 CE2 TYR A 25 6.254 -1.556 -11.111 1.00 0.00 C ATOM 318 CZ TYR A 25 5.581 -0.745 -12.001 1.00 0.00 C ATOM 319 OH TYR A 25 5.960 -0.719 -13.323 1.00 0.00 O ATOM 0 H TYR A 25 6.465 0.089 -6.870 1.00 0.00 H new ATOM 0 HA TYR A 25 4.111 1.302 -7.904 1.00 0.00 H new ATOM 0 HB2 TYR A 25 5.052 -1.513 -7.330 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.388 -1.227 -7.802 1.00 0.00 H new ATOM 0 HD1 TYR A 25 3.332 0.624 -9.910 1.00 0.00 H new ATOM 0 HD2 TYR A 25 6.398 -2.217 -9.090 1.00 0.00 H new ATOM 0 HE1 TYR A 25 4.006 0.673 -12.271 1.00 0.00 H new ATOM 0 HE2 TYR A 25 7.076 -2.169 -11.450 1.00 0.00 H new ATOM 0 HH TYR A 25 6.716 -1.328 -13.459 1.00 0.00 H new ATOM 329 N LEU A 26 3.946 -0.052 -4.899 1.00 0.00 N ATOM 330 CA LEU A 26 3.147 -0.108 -3.680 1.00 0.00 C ATOM 331 C LEU A 26 2.862 1.293 -3.150 1.00 0.00 C ATOM 332 O LEU A 26 1.725 1.619 -2.805 1.00 0.00 O ATOM 333 CB LEU A 26 3.868 -0.932 -2.612 1.00 0.00 C ATOM 334 CG LEU A 26 3.304 -0.835 -1.194 1.00 0.00 C ATOM 335 CD1 LEU A 26 1.861 -1.314 -1.160 1.00 0.00 C ATOM 336 CD2 LEU A 26 4.157 -1.638 -0.224 1.00 0.00 C ATOM 0 H LEU A 26 4.852 -0.515 -4.831 1.00 0.00 H new ATOM 0 HA LEU A 26 2.197 -0.586 -3.920 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.852 -1.978 -2.917 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.913 -0.623 -2.588 1.00 0.00 H new ATOM 0 HG LEU A 26 3.326 0.210 -0.886 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.476 -1.238 -0.143 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.257 -0.696 -1.824 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.814 -2.352 -1.489 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.740 -1.557 0.780 1.00 0.00 H new ATOM 0 HD22 LEU A 26 4.168 -2.684 -0.529 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.175 -1.249 -0.227 1.00 0.00 H new ATOM 348 N LEU A 27 3.900 2.120 -3.090 1.00 0.00 N ATOM 349 CA LEU A 27 3.761 3.489 -2.604 1.00 0.00 C ATOM 350 C LEU A 27 2.725 4.254 -3.421 1.00 0.00 C ATOM 351 O LEU A 27 1.744 4.763 -2.879 1.00 0.00 O ATOM 352 CB LEU A 27 5.108 4.211 -2.663 1.00 0.00 C ATOM 353 CG LEU A 27 6.166 3.741 -1.665 1.00 0.00 C ATOM 354 CD1 LEU A 27 7.560 4.107 -2.151 1.00 0.00 C ATOM 355 CD2 LEU A 27 5.904 4.338 -0.290 1.00 0.00 C ATOM 0 H LEU A 27 4.847 1.867 -3.372 1.00 0.00 H new ATOM 0 HA LEU A 27 3.422 3.448 -1.569 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.512 4.101 -3.669 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.934 5.275 -2.504 1.00 0.00 H new ATOM 0 HG LEU A 27 6.106 2.656 -1.585 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.299 3.764 -1.427 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.746 3.631 -3.114 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.635 5.189 -2.261 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.667 3.993 0.408 1.00 0.00 H new ATOM 0 HD22 LEU A 27 5.936 5.426 -0.354 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.921 4.024 0.062 1.00 0.00 H new ATOM 367 N VAL A 28 2.948 4.328 -4.730 1.00 0.00 N ATOM 368 CA VAL A 28 2.032 5.028 -5.623 1.00 0.00 C ATOM 369 C VAL A 28 0.593 4.575 -5.399 1.00 0.00 C ATOM 370 O VAL A 28 -0.350 5.332 -5.632 1.00 0.00 O ATOM 371 CB VAL A 28 2.406 4.802 -7.100 1.00 0.00 C ATOM 372 CG1 VAL A 28 1.404 5.489 -8.015 1.00 0.00 C ATOM 373 CG2 VAL A 28 3.818 5.297 -7.373 1.00 0.00 C ATOM 0 H VAL A 28 3.755 3.912 -5.195 1.00 0.00 H new ATOM 0 HA VAL A 28 2.115 6.090 -5.393 1.00 0.00 H new ATOM 0 HB VAL A 28 2.375 3.732 -7.306 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.684 5.319 -9.055 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.409 5.082 -7.836 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.400 6.560 -7.811 1.00 0.00 H new ATOM 0 HG21 VAL A 28 4.066 5.130 -8.421 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.879 6.362 -7.151 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.522 4.754 -6.742 1.00 0.00 H new ATOM 383 N HIS A 29 0.432 3.336 -4.945 1.00 0.00 N ATOM 384 CA HIS A 29 -0.893 2.783 -4.689 1.00 0.00 C ATOM 385 C HIS A 29 -1.483 3.358 -3.405 1.00 0.00 C ATOM 386 O HIS A 29 -2.558 3.957 -3.420 1.00 0.00 O ATOM 387 CB HIS A 29 -0.821 1.258 -4.592 1.00 0.00 C ATOM 388 CG HIS A 29 -1.865 0.665 -3.697 1.00 0.00 C ATOM 389 ND1 HIS A 29 -3.171 0.467 -4.092 1.00 0.00 N ATOM 390 CD2 HIS A 29 -1.790 0.225 -2.419 1.00 0.00 C ATOM 391 CE1 HIS A 29 -3.854 -0.068 -3.096 1.00 0.00 C ATOM 392 NE2 HIS A 29 -3.039 -0.226 -2.069 1.00 0.00 N ATOM 0 H HIS A 29 1.202 2.697 -4.747 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.542 3.058 -5.521 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.926 0.833 -5.590 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.165 0.972 -4.226 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.911 0.228 -1.791 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -4.901 -0.331 -3.118 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -3.295 -0.619 -1.163 1.00 0.00 H new ATOM 400 N GLN A 30 -0.772 3.172 -2.297 1.00 0.00 N ATOM 401 CA GLN A 30 -1.228 3.672 -1.005 1.00 0.00 C ATOM 402 C GLN A 30 -1.830 5.066 -1.143 1.00 0.00 C ATOM 403 O GLN A 30 -2.798 5.404 -0.462 1.00 0.00 O ATOM 404 CB GLN A 30 -0.068 3.700 -0.008 1.00 0.00 C ATOM 405 CG GLN A 30 0.713 2.398 0.053 1.00 0.00 C ATOM 406 CD GLN A 30 1.314 2.141 1.421 1.00 0.00 C ATOM 407 OE1 GLN A 30 1.691 3.074 2.131 1.00 0.00 O ATOM 408 NE2 GLN A 30 1.405 0.872 1.800 1.00 0.00 N ATOM 0 H GLN A 30 0.121 2.679 -2.268 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.000 2.998 -0.634 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.611 4.509 -0.276 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.458 3.927 0.984 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.054 1.571 -0.211 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.509 2.421 -0.691 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.080 0.130 1.180 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.800 0.639 2.711 1.00 0.00 H new ATOM 417 N GLN A 31 -1.249 5.872 -2.026 1.00 0.00 N ATOM 418 CA GLN A 31 -1.729 7.230 -2.251 1.00 0.00 C ATOM 419 C GLN A 31 -3.253 7.268 -2.304 1.00 0.00 C ATOM 420 O GLN A 31 -3.885 8.136 -1.701 1.00 0.00 O ATOM 421 CB GLN A 31 -1.148 7.790 -3.551 1.00 0.00 C ATOM 422 CG GLN A 31 0.367 7.924 -3.532 1.00 0.00 C ATOM 423 CD GLN A 31 0.883 8.863 -4.604 1.00 0.00 C ATOM 424 OE1 GLN A 31 0.114 9.384 -5.412 1.00 0.00 O ATOM 425 NE2 GLN A 31 2.192 9.085 -4.617 1.00 0.00 N ATOM 0 H GLN A 31 -0.446 5.608 -2.597 1.00 0.00 H new ATOM 0 HA GLN A 31 -1.397 7.848 -1.417 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.437 7.141 -4.378 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -1.589 8.768 -3.745 1.00 0.00 H new ATOM 0 HG2 GLN A 31 0.684 8.286 -2.554 1.00 0.00 H new ATOM 0 HG3 GLN A 31 0.817 6.941 -3.669 1.00 0.00 H new ATOM 0 HE21 GLN A 31 2.793 8.632 -3.928 1.00 0.00 H new ATOM 0 HE22 GLN A 31 2.597 9.708 -5.316 1.00 0.00 H new ATOM 434 N THR A 32 -3.838 6.321 -3.031 1.00 0.00 N ATOM 435 CA THR A 32 -5.288 6.247 -3.165 1.00 0.00 C ATOM 436 C THR A 32 -5.977 6.513 -1.831 1.00 0.00 C ATOM 437 O THR A 32 -6.969 7.239 -1.768 1.00 0.00 O ATOM 438 CB THR A 32 -5.733 4.871 -3.694 1.00 0.00 C ATOM 439 OG1 THR A 32 -7.128 4.898 -4.018 1.00 0.00 O ATOM 440 CG2 THR A 32 -5.467 3.783 -2.665 1.00 0.00 C ATOM 0 H THR A 32 -3.330 5.595 -3.536 1.00 0.00 H new ATOM 0 HA THR A 32 -5.579 7.015 -3.881 1.00 0.00 H new ATOM 0 HB THR A 32 -5.156 4.648 -4.592 1.00 0.00 H new ATOM 0 HG1 THR A 32 -7.403 4.020 -4.355 1.00 0.00 H new ATOM 0 HG21 THR A 32 -5.790 2.820 -3.062 1.00 0.00 H new ATOM 0 HG22 THR A 32 -4.401 3.745 -2.443 1.00 0.00 H new ATOM 0 HG23 THR A 32 -6.020 4.003 -1.752 1.00 0.00 H new ATOM 448 N HIS A 33 -5.445 5.920 -0.767 1.00 0.00 N ATOM 449 CA HIS A 33 -6.009 6.095 0.567 1.00 0.00 C ATOM 450 C HIS A 33 -5.911 7.551 1.012 1.00 0.00 C ATOM 451 O HIS A 33 -6.799 8.063 1.693 1.00 0.00 O ATOM 452 CB HIS A 33 -5.289 5.193 1.570 1.00 0.00 C ATOM 453 CG HIS A 33 -5.326 3.741 1.205 1.00 0.00 C ATOM 454 ND1 HIS A 33 -6.490 3.075 0.885 1.00 0.00 N ATOM 455 CD2 HIS A 33 -4.332 2.828 1.107 1.00 0.00 C ATOM 456 CE1 HIS A 33 -6.211 1.814 0.609 1.00 0.00 C ATOM 457 NE2 HIS A 33 -4.908 1.638 0.735 1.00 0.00 N ATOM 0 H HIS A 33 -4.625 5.315 -0.802 1.00 0.00 H new ATOM 0 HA HIS A 33 -7.062 5.816 0.529 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -4.250 5.512 1.652 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -5.741 5.324 2.553 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.282 3.003 1.288 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.927 1.056 0.328 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -4.410 0.761 0.581 1.00 0.00 H new