USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=11 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 13 CYS SG : rot 133:sc= 0.472 USER MOD Set 1.2: A 16 CYS SG : rot -48:sc= -1.04 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -1.81 K(o=-4.4,f=-5) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -2! C(o=-4.4!,f=-5.8!) USER MOD Single : A 9 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.043) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 165:sc=-0.00682 (180deg=-0.166) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 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 30 GLN : amide:sc= -1.14 K(o=-1.1,f=-0.21) USER MOD Single : A 31 GLN : amide:sc= -3.14! K(o=-3.1!,f=-0.85) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 5.422 -11.238 -4.308 1.00 0.00 N ATOM 82 CA LYS A 9 5.083 -9.893 -3.859 1.00 0.00 C ATOM 83 C LYS A 9 5.340 -9.739 -2.363 1.00 0.00 C ATOM 84 O LYS A 9 4.419 -9.747 -1.546 1.00 0.00 O ATOM 85 CB LYS A 9 3.617 -9.583 -4.170 1.00 0.00 C ATOM 86 CG LYS A 9 3.386 -9.095 -5.589 1.00 0.00 C ATOM 87 CD LYS A 9 3.588 -10.210 -6.602 1.00 0.00 C ATOM 88 CE LYS A 9 2.414 -11.178 -6.607 1.00 0.00 C ATOM 89 NZ LYS A 9 1.218 -10.595 -7.276 1.00 0.00 N ATOM 0 HA LYS A 9 5.718 -9.187 -4.394 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.021 -10.480 -4.002 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.258 -8.827 -3.472 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.374 -8.700 -5.679 1.00 0.00 H new ATOM 0 HG3 LYS A 9 4.069 -8.275 -5.808 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.712 -9.781 -7.597 1.00 0.00 H new ATOM 0 HD3 LYS A 9 4.506 -10.751 -6.371 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.703 -12.097 -7.116 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.161 -11.448 -5.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.500 -11.335 -7.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.825 -9.835 -6.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.492 -10.207 -8.201 1.00 0.00 H new ATOM 103 N PRO A 10 6.621 -9.593 -1.994 1.00 0.00 N ATOM 104 CA PRO A 10 7.029 -9.431 -0.595 1.00 0.00 C ATOM 105 C PRO A 10 6.607 -8.083 -0.021 1.00 0.00 C ATOM 106 O PRO A 10 6.846 -7.795 1.152 1.00 0.00 O ATOM 107 CB PRO A 10 8.555 -9.533 -0.656 1.00 0.00 C ATOM 108 CG PRO A 10 8.907 -9.116 -2.042 1.00 0.00 C ATOM 109 CD PRO A 10 7.771 -9.573 -2.914 1.00 0.00 C ATOM 0 HA PRO A 10 6.565 -10.174 0.054 1.00 0.00 H new ATOM 0 HB2 PRO A 10 9.025 -8.885 0.084 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.892 -10.549 -0.450 1.00 0.00 H new ATOM 0 HG2 PRO A 10 9.036 -8.035 -2.103 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.847 -9.567 -2.358 1.00 0.00 H new ATOM 0 HD2 PRO A 10 7.606 -8.892 -3.749 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.962 -10.558 -3.340 1.00 0.00 H new ATOM 117 N PHE A 11 5.979 -7.260 -0.854 1.00 0.00 N ATOM 118 CA PHE A 11 5.524 -5.942 -0.428 1.00 0.00 C ATOM 119 C PHE A 11 4.007 -5.913 -0.274 1.00 0.00 C ATOM 120 O PHE A 11 3.270 -6.107 -1.240 1.00 0.00 O ATOM 121 CB PHE A 11 5.966 -4.877 -1.435 1.00 0.00 C ATOM 122 CG PHE A 11 7.453 -4.824 -1.637 1.00 0.00 C ATOM 123 CD1 PHE A 11 8.070 -5.648 -2.564 1.00 0.00 C ATOM 124 CD2 PHE A 11 8.235 -3.949 -0.899 1.00 0.00 C ATOM 125 CE1 PHE A 11 9.439 -5.601 -2.752 1.00 0.00 C ATOM 126 CE2 PHE A 11 9.604 -3.897 -1.084 1.00 0.00 C ATOM 127 CZ PHE A 11 10.206 -4.725 -2.011 1.00 0.00 C ATOM 0 H PHE A 11 5.774 -7.483 -1.828 1.00 0.00 H new ATOM 0 HA PHE A 11 5.974 -5.726 0.541 1.00 0.00 H new ATOM 0 HB2 PHE A 11 5.484 -5.072 -2.393 1.00 0.00 H new ATOM 0 HB3 PHE A 11 5.618 -3.901 -1.096 1.00 0.00 H new ATOM 0 HD1 PHE A 11 7.475 -6.335 -3.147 1.00 0.00 H new ATOM 0 HD2 PHE A 11 7.770 -3.301 -0.171 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.908 -6.249 -3.478 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.202 -3.210 -0.504 1.00 0.00 H new ATOM 0 HZ PHE A 11 11.276 -4.687 -2.156 1.00 0.00 H new ATOM 137 N GLY A 12 3.547 -5.670 0.950 1.00 0.00 N ATOM 138 CA GLY A 12 2.120 -5.621 1.210 1.00 0.00 C ATOM 139 C GLY A 12 1.699 -4.337 1.898 1.00 0.00 C ATOM 140 O GLY A 12 2.272 -3.955 2.919 1.00 0.00 O ATOM 0 H GLY A 12 4.137 -5.506 1.766 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.579 -5.719 0.269 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.838 -6.471 1.831 1.00 0.00 H new ATOM 144 N CYS A 13 0.697 -3.668 1.338 1.00 0.00 N ATOM 145 CA CYS A 13 0.202 -2.419 1.902 1.00 0.00 C ATOM 146 C CYS A 13 -0.138 -2.586 3.380 1.00 0.00 C ATOM 147 O CYS A 13 -0.352 -3.701 3.856 1.00 0.00 O ATOM 148 CB CYS A 13 -1.033 -1.943 1.134 1.00 0.00 C ATOM 149 SG CYS A 13 -1.658 -0.316 1.666 1.00 0.00 S ATOM 0 H CYS A 13 0.212 -3.971 0.493 1.00 0.00 H new ATOM 0 HA CYS A 13 0.990 -1.671 1.811 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.792 -1.898 0.072 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.827 -2.681 1.250 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.896 0.420 0.621 1.00 0.00 H new ATOM 154 N SER A 14 -0.186 -1.470 4.100 1.00 0.00 N ATOM 155 CA SER A 14 -0.496 -1.493 5.525 1.00 0.00 C ATOM 156 C SER A 14 -1.980 -1.228 5.762 1.00 0.00 C ATOM 157 O SER A 14 -2.593 -1.819 6.653 1.00 0.00 O ATOM 158 CB SER A 14 0.344 -0.453 6.268 1.00 0.00 C ATOM 159 OG SER A 14 0.552 -0.835 7.617 1.00 0.00 O ATOM 0 H SER A 14 -0.014 -0.539 3.720 1.00 0.00 H new ATOM 0 HA SER A 14 -0.256 -2.485 5.908 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.305 -0.333 5.768 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.156 0.515 6.234 1.00 0.00 H new ATOM 0 HG SER A 14 1.093 -0.155 8.070 1.00 0.00 H new ATOM 165 N CYS A 15 -2.551 -0.337 4.960 1.00 0.00 N ATOM 166 CA CYS A 15 -3.963 0.008 5.082 1.00 0.00 C ATOM 167 C CYS A 15 -4.847 -1.148 4.624 1.00 0.00 C ATOM 168 O CYS A 15 -5.851 -1.467 5.262 1.00 0.00 O ATOM 169 CB CYS A 15 -4.276 1.260 4.262 1.00 0.00 C ATOM 170 SG CYS A 15 -3.334 2.721 4.757 1.00 0.00 S ATOM 0 H CYS A 15 -2.058 0.160 4.218 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.173 0.208 6.133 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.077 1.052 3.211 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.340 1.481 4.348 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.667 3.727 4.004 1.00 0.00 H new ATOM 176 N CYS A 16 -4.468 -1.773 3.514 1.00 0.00 N ATOM 177 CA CYS A 16 -5.225 -2.892 2.969 1.00 0.00 C ATOM 178 C CYS A 16 -4.382 -4.164 2.953 1.00 0.00 C ATOM 179 O CYS A 16 -3.250 -4.175 3.434 1.00 0.00 O ATOM 180 CB CYS A 16 -5.706 -2.568 1.553 1.00 0.00 C ATOM 181 SG CYS A 16 -4.363 -2.209 0.376 1.00 0.00 S ATOM 0 H CYS A 16 -3.640 -1.522 2.974 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.090 -3.059 3.611 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.289 -3.409 1.177 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.376 -1.710 1.596 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.536 -1.358 0.907 1.00 0.00 H new ATOM 186 N GLU A 17 -4.944 -5.233 2.397 1.00 0.00 N ATOM 187 CA GLU A 17 -4.243 -6.509 2.319 1.00 0.00 C ATOM 188 C GLU A 17 -3.697 -6.746 0.914 1.00 0.00 C ATOM 189 O GLU A 17 -3.505 -7.887 0.494 1.00 0.00 O ATOM 190 CB GLU A 17 -5.178 -7.654 2.714 1.00 0.00 C ATOM 191 CG GLU A 17 -5.217 -7.920 4.210 1.00 0.00 C ATOM 192 CD GLU A 17 -3.940 -8.559 4.722 1.00 0.00 C ATOM 193 OE1 GLU A 17 -3.216 -9.171 3.910 1.00 0.00 O ATOM 194 OE2 GLU A 17 -3.667 -8.446 5.936 1.00 0.00 O ATOM 0 H GLU A 17 -5.881 -5.241 1.995 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.405 -6.477 3.015 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.186 -7.425 2.368 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.864 -8.562 2.200 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.386 -6.982 4.738 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.061 -8.571 4.438 1.00 0.00 H new ATOM 201 N LYS A 18 -3.450 -5.659 0.191 1.00 0.00 N ATOM 202 CA LYS A 18 -2.926 -5.746 -1.167 1.00 0.00 C ATOM 203 C LYS A 18 -1.429 -6.036 -1.155 1.00 0.00 C ATOM 204 O LYS A 18 -0.775 -5.929 -0.118 1.00 0.00 O ATOM 205 CB LYS A 18 -3.198 -4.444 -1.925 1.00 0.00 C ATOM 206 CG LYS A 18 -4.645 -4.283 -2.357 1.00 0.00 C ATOM 207 CD LYS A 18 -4.806 -3.147 -3.354 1.00 0.00 C ATOM 208 CE LYS A 18 -4.318 -3.547 -4.738 1.00 0.00 C ATOM 209 NZ LYS A 18 -5.230 -4.531 -5.385 1.00 0.00 N ATOM 0 H LYS A 18 -3.604 -4.707 0.523 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.433 -6.567 -1.673 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.920 -3.601 -1.293 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.558 -4.406 -2.807 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.998 -5.213 -2.803 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.268 -4.092 -1.483 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.855 -2.854 -3.407 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.249 -2.276 -3.008 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.238 -2.659 -5.365 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.318 -3.974 -4.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.016 -4.587 -6.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.096 -5.466 -4.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.216 -4.227 -5.256 1.00 0.00 H new ATOM 223 N ALA A 19 -0.892 -6.401 -2.315 1.00 0.00 N ATOM 224 CA ALA A 19 0.529 -6.703 -2.437 1.00 0.00 C ATOM 225 C ALA A 19 1.057 -6.309 -3.813 1.00 0.00 C ATOM 226 O ALA A 19 0.369 -6.468 -4.821 1.00 0.00 O ATOM 227 CB ALA A 19 0.779 -8.181 -2.177 1.00 0.00 C ATOM 0 H ALA A 19 -1.419 -6.495 -3.183 1.00 0.00 H new ATOM 0 HA ALA A 19 1.065 -6.119 -1.689 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.844 -8.392 -2.272 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.447 -8.435 -1.170 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.225 -8.777 -2.903 1.00 0.00 H new ATOM 233 N PHE A 20 2.281 -5.794 -3.846 1.00 0.00 N ATOM 234 CA PHE A 20 2.901 -5.376 -5.098 1.00 0.00 C ATOM 235 C PHE A 20 4.279 -6.009 -5.261 1.00 0.00 C ATOM 236 O PHE A 20 4.970 -6.281 -4.279 1.00 0.00 O ATOM 237 CB PHE A 20 3.019 -3.851 -5.149 1.00 0.00 C ATOM 238 CG PHE A 20 1.694 -3.145 -5.094 1.00 0.00 C ATOM 239 CD1 PHE A 20 1.065 -2.918 -3.881 1.00 0.00 C ATOM 240 CD2 PHE A 20 1.078 -2.709 -6.256 1.00 0.00 C ATOM 241 CE1 PHE A 20 -0.155 -2.269 -3.828 1.00 0.00 C ATOM 242 CE2 PHE A 20 -0.141 -2.059 -6.210 1.00 0.00 C ATOM 243 CZ PHE A 20 -0.758 -1.838 -4.994 1.00 0.00 C ATOM 0 H PHE A 20 2.864 -5.656 -3.020 1.00 0.00 H new ATOM 0 HA PHE A 20 2.267 -5.713 -5.918 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.636 -3.514 -4.316 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.536 -3.565 -6.065 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.533 -3.252 -2.966 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.556 -2.879 -7.209 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.636 -2.099 -2.876 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.610 -1.724 -7.123 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.710 -1.329 -4.955 1.00 0.00 H new ATOM 253 N SER A 21 4.673 -6.243 -6.509 1.00 0.00 N ATOM 254 CA SER A 21 5.967 -6.848 -6.802 1.00 0.00 C ATOM 255 C SER A 21 7.106 -5.911 -6.413 1.00 0.00 C ATOM 256 O SER A 21 8.101 -6.335 -5.826 1.00 0.00 O ATOM 257 CB SER A 21 6.064 -7.200 -8.287 1.00 0.00 C ATOM 258 OG SER A 21 7.239 -7.944 -8.559 1.00 0.00 O ATOM 0 H SER A 21 4.114 -6.023 -7.333 1.00 0.00 H new ATOM 0 HA SER A 21 6.055 -7.761 -6.213 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.188 -7.776 -8.585 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.063 -6.286 -8.881 1.00 0.00 H new ATOM 0 HG SER A 21 7.277 -8.158 -9.515 1.00 0.00 H new ATOM 264 N SER A 22 6.952 -4.633 -6.747 1.00 0.00 N ATOM 265 CA SER A 22 7.969 -3.635 -6.437 1.00 0.00 C ATOM 266 C SER A 22 7.448 -2.627 -5.417 1.00 0.00 C ATOM 267 O SER A 22 6.287 -2.220 -5.465 1.00 0.00 O ATOM 268 CB SER A 22 8.405 -2.908 -7.711 1.00 0.00 C ATOM 269 OG SER A 22 9.442 -1.981 -7.440 1.00 0.00 O ATOM 0 H SER A 22 6.133 -4.265 -7.232 1.00 0.00 H new ATOM 0 HA SER A 22 8.829 -4.150 -6.008 1.00 0.00 H new ATOM 0 HB2 SER A 22 8.746 -3.634 -8.449 1.00 0.00 H new ATOM 0 HB3 SER A 22 7.552 -2.387 -8.146 1.00 0.00 H new ATOM 0 HG SER A 22 9.704 -1.531 -8.270 1.00 0.00 H new ATOM 275 N LYS A 23 8.315 -2.230 -4.492 1.00 0.00 N ATOM 276 CA LYS A 23 7.946 -1.270 -3.459 1.00 0.00 C ATOM 277 C LYS A 23 7.427 0.024 -4.078 1.00 0.00 C ATOM 278 O LYS A 23 6.393 0.549 -3.666 1.00 0.00 O ATOM 279 CB LYS A 23 9.147 -0.970 -2.559 1.00 0.00 C ATOM 280 CG LYS A 23 8.775 -0.286 -1.255 1.00 0.00 C ATOM 281 CD LYS A 23 9.986 0.351 -0.594 1.00 0.00 C ATOM 282 CE LYS A 23 10.285 1.722 -1.180 1.00 0.00 C ATOM 283 NZ LYS A 23 11.690 2.142 -0.921 1.00 0.00 N ATOM 0 H LYS A 23 9.279 -2.559 -4.437 1.00 0.00 H new ATOM 0 HA LYS A 23 7.150 -1.710 -2.858 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.665 -1.903 -2.335 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.849 -0.338 -3.103 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.020 0.477 -1.446 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.329 -1.013 -0.576 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.810 0.443 0.478 1.00 0.00 H new ATOM 0 HD3 LYS A 23 10.853 -0.297 -0.720 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.103 1.705 -2.255 1.00 0.00 H new ATOM 0 HE3 LYS A 23 9.602 2.456 -0.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 11.854 3.081 -1.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 11.857 2.183 0.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 12.342 1.455 -1.350 1.00 0.00 H new ATOM 297 N SER A 24 8.150 0.531 -5.071 1.00 0.00 N ATOM 298 CA SER A 24 7.764 1.764 -5.746 1.00 0.00 C ATOM 299 C SER A 24 6.274 1.760 -6.075 1.00 0.00 C ATOM 300 O SER A 24 5.565 2.731 -5.808 1.00 0.00 O ATOM 301 CB SER A 24 8.580 1.946 -7.028 1.00 0.00 C ATOM 302 OG SER A 24 9.806 2.605 -6.763 1.00 0.00 O ATOM 0 H SER A 24 9.007 0.107 -5.426 1.00 0.00 H new ATOM 0 HA SER A 24 7.968 2.597 -5.073 1.00 0.00 H new ATOM 0 HB2 SER A 24 8.776 0.973 -7.479 1.00 0.00 H new ATOM 0 HB3 SER A 24 8.003 2.522 -7.751 1.00 0.00 H new ATOM 0 HG SER A 24 10.309 2.708 -7.598 1.00 0.00 H new ATOM 308 N TYR A 25 5.806 0.660 -6.655 1.00 0.00 N ATOM 309 CA TYR A 25 4.401 0.529 -7.023 1.00 0.00 C ATOM 310 C TYR A 25 3.503 0.653 -5.796 1.00 0.00 C ATOM 311 O TYR A 25 2.516 1.390 -5.806 1.00 0.00 O ATOM 312 CB TYR A 25 4.157 -0.814 -7.714 1.00 0.00 C ATOM 313 CG TYR A 25 4.687 -0.872 -9.128 1.00 0.00 C ATOM 314 CD1 TYR A 25 4.396 0.134 -10.042 1.00 0.00 C ATOM 315 CD2 TYR A 25 5.478 -1.933 -9.552 1.00 0.00 C ATOM 316 CE1 TYR A 25 4.877 0.084 -11.336 1.00 0.00 C ATOM 317 CE2 TYR A 25 5.965 -1.989 -10.843 1.00 0.00 C ATOM 318 CZ TYR A 25 5.662 -0.979 -11.732 1.00 0.00 C ATOM 319 OH TYR A 25 6.144 -1.032 -13.019 1.00 0.00 O ATOM 0 H TYR A 25 6.379 -0.153 -6.880 1.00 0.00 H new ATOM 0 HA TYR A 25 4.155 1.336 -7.714 1.00 0.00 H new ATOM 0 HB2 TYR A 25 4.624 -1.605 -7.127 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.086 -1.017 -7.728 1.00 0.00 H new ATOM 0 HD1 TYR A 25 3.783 0.969 -9.735 1.00 0.00 H new ATOM 0 HD2 TYR A 25 5.716 -2.727 -8.860 1.00 0.00 H new ATOM 0 HE1 TYR A 25 4.640 0.873 -12.034 1.00 0.00 H new ATOM 0 HE2 TYR A 25 6.580 -2.820 -11.155 1.00 0.00 H new ATOM 0 HH TYR A 25 6.680 -1.844 -13.134 1.00 0.00 H new ATOM 329 N LEU A 26 3.853 -0.072 -4.739 1.00 0.00 N ATOM 330 CA LEU A 26 3.080 -0.044 -3.502 1.00 0.00 C ATOM 331 C LEU A 26 2.904 1.387 -3.002 1.00 0.00 C ATOM 332 O LEU A 26 1.805 1.792 -2.621 1.00 0.00 O ATOM 333 CB LEU A 26 3.767 -0.890 -2.429 1.00 0.00 C ATOM 334 CG LEU A 26 3.217 -0.749 -1.009 1.00 0.00 C ATOM 335 CD1 LEU A 26 1.791 -1.271 -0.934 1.00 0.00 C ATOM 336 CD2 LEU A 26 4.109 -1.481 -0.017 1.00 0.00 C ATOM 0 H LEU A 26 4.667 -0.686 -4.714 1.00 0.00 H new ATOM 0 HA LEU A 26 2.094 -0.461 -3.709 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.698 -1.938 -2.721 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.826 -0.632 -2.414 1.00 0.00 H new ATOM 0 HG LEU A 26 3.208 0.309 -0.747 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.417 -1.162 0.084 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.159 -0.702 -1.616 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.774 -2.324 -1.217 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.703 -1.370 0.988 1.00 0.00 H new ATOM 0 HD22 LEU A 26 4.151 -2.539 -0.277 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.114 -1.059 -0.051 1.00 0.00 H new ATOM 348 N LEU A 27 3.992 2.148 -3.009 1.00 0.00 N ATOM 349 CA LEU A 27 3.958 3.535 -2.559 1.00 0.00 C ATOM 350 C LEU A 27 2.917 4.334 -3.335 1.00 0.00 C ATOM 351 O LEU A 27 1.998 4.910 -2.750 1.00 0.00 O ATOM 352 CB LEU A 27 5.337 4.179 -2.721 1.00 0.00 C ATOM 353 CG LEU A 27 6.463 3.575 -1.882 1.00 0.00 C ATOM 354 CD1 LEU A 27 7.810 4.128 -2.319 1.00 0.00 C ATOM 355 CD2 LEU A 27 6.228 3.845 -0.402 1.00 0.00 C ATOM 0 H LEU A 27 4.909 1.828 -3.321 1.00 0.00 H new ATOM 0 HA LEU A 27 3.682 3.542 -1.504 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.622 4.120 -3.771 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.253 5.237 -2.472 1.00 0.00 H new ATOM 0 HG LEU A 27 6.469 2.496 -2.038 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.599 3.687 -1.710 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.981 3.884 -3.368 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.817 5.211 -2.193 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.039 3.408 0.181 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.195 4.921 -0.229 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.281 3.400 -0.097 1.00 0.00 H new ATOM 367 N VAL A 28 3.064 4.364 -4.656 1.00 0.00 N ATOM 368 CA VAL A 28 2.134 5.090 -5.513 1.00 0.00 C ATOM 369 C VAL A 28 0.692 4.689 -5.223 1.00 0.00 C ATOM 370 O VAL A 28 -0.212 5.524 -5.245 1.00 0.00 O ATOM 371 CB VAL A 28 2.435 4.843 -7.003 1.00 0.00 C ATOM 372 CG1 VAL A 28 1.417 5.557 -7.879 1.00 0.00 C ATOM 373 CG2 VAL A 28 3.849 5.289 -7.342 1.00 0.00 C ATOM 0 H VAL A 28 3.819 3.894 -5.156 1.00 0.00 H new ATOM 0 HA VAL A 28 2.264 6.150 -5.295 1.00 0.00 H new ATOM 0 HB VAL A 28 2.360 3.773 -7.198 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.646 5.371 -8.928 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.418 5.184 -7.654 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.457 6.629 -7.683 1.00 0.00 H new ATOM 0 HG21 VAL A 28 4.044 5.107 -8.399 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.955 6.353 -7.131 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.562 4.727 -6.739 1.00 0.00 H new ATOM 383 N HIS A 29 0.485 3.404 -4.950 1.00 0.00 N ATOM 384 CA HIS A 29 -0.848 2.891 -4.655 1.00 0.00 C ATOM 385 C HIS A 29 -1.433 3.576 -3.423 1.00 0.00 C ATOM 386 O HIS A 29 -2.528 4.135 -3.474 1.00 0.00 O ATOM 387 CB HIS A 29 -0.799 1.379 -4.436 1.00 0.00 C ATOM 388 CG HIS A 29 -1.878 0.869 -3.531 1.00 0.00 C ATOM 389 ND1 HIS A 29 -3.162 0.609 -3.962 1.00 0.00 N ATOM 390 CD2 HIS A 29 -1.858 0.569 -2.211 1.00 0.00 C ATOM 391 CE1 HIS A 29 -3.885 0.173 -2.946 1.00 0.00 C ATOM 392 NE2 HIS A 29 -3.117 0.139 -1.872 1.00 0.00 N ATOM 0 H HIS A 29 1.223 2.700 -4.927 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.490 3.106 -5.509 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.878 0.878 -5.401 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.171 1.112 -4.017 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.010 0.652 -1.548 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -4.927 -0.108 -2.987 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -3.411 -0.158 -0.942 1.00 0.00 H new ATOM 400 N GLN A 30 -0.695 3.528 -2.319 1.00 0.00 N ATOM 401 CA GLN A 30 -1.142 4.142 -1.074 1.00 0.00 C ATOM 402 C GLN A 30 -1.900 5.438 -1.348 1.00 0.00 C ATOM 403 O GLN A 30 -2.806 5.806 -0.603 1.00 0.00 O ATOM 404 CB GLN A 30 0.052 4.420 -0.160 1.00 0.00 C ATOM 405 CG GLN A 30 0.382 3.268 0.776 1.00 0.00 C ATOM 406 CD GLN A 30 1.858 3.197 1.116 1.00 0.00 C ATOM 407 OE1 GLN A 30 2.406 4.103 1.745 1.00 0.00 O ATOM 408 NE2 GLN A 30 2.509 2.117 0.702 1.00 0.00 N ATOM 0 H GLN A 30 0.215 3.071 -2.261 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.817 3.445 -0.577 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.925 4.640 -0.774 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.154 5.311 0.433 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.194 3.375 1.695 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.074 2.330 0.314 1.00 0.00 H new ATOM 0 HE21 GLN A 30 2.015 1.391 0.184 1.00 0.00 H new ATOM 0 HE22 GLN A 30 3.504 2.013 0.902 1.00 0.00 H new ATOM 417 N GLN A 31 -1.520 6.123 -2.422 1.00 0.00 N ATOM 418 CA GLN A 31 -2.163 7.378 -2.793 1.00 0.00 C ATOM 419 C GLN A 31 -3.676 7.288 -2.615 1.00 0.00 C ATOM 420 O GLN A 31 -4.283 8.121 -1.941 1.00 0.00 O ATOM 421 CB GLN A 31 -1.829 7.738 -4.241 1.00 0.00 C ATOM 422 CG GLN A 31 -0.427 8.298 -4.421 1.00 0.00 C ATOM 423 CD GLN A 31 -0.252 9.019 -5.743 1.00 0.00 C ATOM 424 OE1 GLN A 31 -0.606 10.190 -5.877 1.00 0.00 O ATOM 425 NE2 GLN A 31 0.298 8.320 -6.730 1.00 0.00 N ATOM 0 H GLN A 31 -0.771 5.830 -3.050 1.00 0.00 H new ATOM 0 HA GLN A 31 -1.784 8.160 -2.135 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.939 6.849 -4.862 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -2.552 8.470 -4.601 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -0.207 8.986 -3.604 1.00 0.00 H new ATOM 0 HG3 GLN A 31 0.296 7.485 -4.356 1.00 0.00 H new ATOM 0 HE21 GLN A 31 0.577 7.351 -6.575 1.00 0.00 H new ATOM 0 HE22 GLN A 31 0.441 8.752 -7.643 1.00 0.00 H new ATOM 434 N THR A 32 -4.279 6.272 -3.224 1.00 0.00 N ATOM 435 CA THR A 32 -5.720 6.074 -3.134 1.00 0.00 C ATOM 436 C THR A 32 -6.218 6.296 -1.710 1.00 0.00 C ATOM 437 O THR A 32 -7.263 6.911 -1.496 1.00 0.00 O ATOM 438 CB THR A 32 -6.122 4.659 -3.592 1.00 0.00 C ATOM 439 OG1 THR A 32 -7.548 4.531 -3.590 1.00 0.00 O ATOM 440 CG2 THR A 32 -5.511 3.603 -2.684 1.00 0.00 C ATOM 0 H THR A 32 -3.791 5.573 -3.785 1.00 0.00 H new ATOM 0 HA THR A 32 -6.182 6.807 -3.795 1.00 0.00 H new ATOM 0 HB THR A 32 -5.746 4.507 -4.604 1.00 0.00 H new ATOM 0 HG1 THR A 32 -7.796 3.630 -3.884 1.00 0.00 H new ATOM 0 HG21 THR A 32 -5.809 2.612 -3.027 1.00 0.00 H new ATOM 0 HG22 THR A 32 -4.424 3.685 -2.710 1.00 0.00 H new ATOM 0 HG23 THR A 32 -5.861 3.754 -1.663 1.00 0.00 H new ATOM 448 N HIS A 33 -5.463 5.791 -0.739 1.00 0.00 N ATOM 449 CA HIS A 33 -5.828 5.936 0.666 1.00 0.00 C ATOM 450 C HIS A 33 -5.748 7.396 1.100 1.00 0.00 C ATOM 451 O HIS A 33 -6.591 7.876 1.857 1.00 0.00 O ATOM 452 CB HIS A 33 -4.914 5.080 1.542 1.00 0.00 C ATOM 453 CG HIS A 33 -5.225 3.616 1.482 1.00 0.00 C ATOM 454 ND1 HIS A 33 -6.470 3.099 1.772 1.00 0.00 N ATOM 455 CD2 HIS A 33 -4.445 2.558 1.161 1.00 0.00 C ATOM 456 CE1 HIS A 33 -6.442 1.785 1.633 1.00 0.00 C ATOM 457 NE2 HIS A 33 -5.224 1.432 1.263 1.00 0.00 N ATOM 0 H HIS A 33 -4.596 5.278 -0.899 1.00 0.00 H new ATOM 0 HA HIS A 33 -6.857 5.596 0.786 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.880 5.236 1.235 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -4.994 5.418 2.575 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.403 2.593 0.877 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -7.273 1.114 1.794 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -4.913 0.478 1.082 1.00 0.00 H new