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 154:sc= 0.661 USER MOD Set 1.2: A 16 CYS SG : rot -43:sc= -0.519 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -2.17! X(o=-5.2!,f=-5.4) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -3.13! K(o=-5.2!,f=-4.4) USER MOD Single : A 9 LYS NZ :NH3+ -130:sc= 0.125 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot 160:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ -134:sc= 0 (180deg=-1.22) 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= -0.48 X(o=-0.48,f=-0.00056) USER MOD Single : A 31 GLN : amide:sc= -2.73! K(o=-2.7!,f=-1.2) USER MOD Single : A 32 THR OG1 : rot -24:sc= 0.00715 USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 5.284 -11.520 -3.531 1.00 0.00 N ATOM 82 CA LYS A 9 5.054 -10.108 -3.253 1.00 0.00 C ATOM 83 C LYS A 9 5.361 -9.783 -1.794 1.00 0.00 C ATOM 84 O LYS A 9 4.473 -9.735 -0.944 1.00 0.00 O ATOM 85 CB LYS A 9 3.606 -9.733 -3.576 1.00 0.00 C ATOM 86 CG LYS A 9 3.273 -9.810 -5.055 1.00 0.00 C ATOM 87 CD LYS A 9 1.948 -9.133 -5.365 1.00 0.00 C ATOM 88 CE LYS A 9 1.351 -9.646 -6.667 1.00 0.00 C ATOM 89 NZ LYS A 9 0.497 -8.620 -7.327 1.00 0.00 N ATOM 0 HA LYS A 9 5.724 -9.525 -3.885 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.937 -10.395 -3.027 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.414 -8.720 -3.221 1.00 0.00 H new ATOM 0 HG2 LYS A 9 4.068 -9.338 -5.633 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.230 -10.854 -5.365 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.248 -9.309 -4.548 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.096 -8.055 -5.431 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.153 -9.940 -7.343 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.758 -10.539 -6.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.422 -9.040 -7.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.349 -7.822 -6.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.967 -8.281 -8.191 1.00 0.00 H new ATOM 103 N PRO A 10 6.649 -9.554 -1.497 1.00 0.00 N ATOM 104 CA PRO A 10 7.102 -9.228 -0.141 1.00 0.00 C ATOM 105 C PRO A 10 6.651 -7.841 0.303 1.00 0.00 C ATOM 106 O PRO A 10 6.988 -7.388 1.397 1.00 0.00 O ATOM 107 CB PRO A 10 8.628 -9.283 -0.255 1.00 0.00 C ATOM 108 CG PRO A 10 8.911 -9.006 -1.691 1.00 0.00 C ATOM 109 CD PRO A 10 7.761 -9.594 -2.461 1.00 0.00 C ATOM 0 HA PRO A 10 6.691 -9.912 0.602 1.00 0.00 H new ATOM 0 HB2 PRO A 10 9.100 -8.543 0.391 1.00 0.00 H new ATOM 0 HB3 PRO A 10 9.012 -10.258 0.043 1.00 0.00 H new ATOM 0 HG2 PRO A 10 8.995 -7.934 -1.873 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.856 -9.456 -1.996 1.00 0.00 H new ATOM 0 HD2 PRO A 10 7.538 -9.013 -3.356 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.974 -10.612 -2.787 1.00 0.00 H new ATOM 117 N PHE A 11 5.885 -7.170 -0.552 1.00 0.00 N ATOM 118 CA PHE A 11 5.388 -5.834 -0.247 1.00 0.00 C ATOM 119 C PHE A 11 3.863 -5.824 -0.175 1.00 0.00 C ATOM 120 O PHE A 11 3.182 -5.960 -1.190 1.00 0.00 O ATOM 121 CB PHE A 11 5.866 -4.836 -1.304 1.00 0.00 C ATOM 122 CG PHE A 11 7.361 -4.748 -1.413 1.00 0.00 C ATOM 123 CD1 PHE A 11 8.057 -5.587 -2.269 1.00 0.00 C ATOM 124 CD2 PHE A 11 8.071 -3.828 -0.658 1.00 0.00 C ATOM 125 CE1 PHE A 11 9.433 -5.509 -2.372 1.00 0.00 C ATOM 126 CE2 PHE A 11 9.447 -3.745 -0.757 1.00 0.00 C ATOM 127 CZ PHE A 11 10.129 -4.587 -1.614 1.00 0.00 C ATOM 0 H PHE A 11 5.595 -7.530 -1.461 1.00 0.00 H new ATOM 0 HA PHE A 11 5.782 -5.540 0.726 1.00 0.00 H new ATOM 0 HB2 PHE A 11 5.455 -5.121 -2.273 1.00 0.00 H new ATOM 0 HB3 PHE A 11 5.468 -3.849 -1.067 1.00 0.00 H new ATOM 0 HD1 PHE A 11 7.518 -6.310 -2.863 1.00 0.00 H new ATOM 0 HD2 PHE A 11 7.543 -3.169 0.015 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.963 -6.168 -3.044 1.00 0.00 H new ATOM 0 HE2 PHE A 11 9.989 -3.022 -0.165 1.00 0.00 H new ATOM 0 HZ PHE A 11 11.204 -4.525 -1.691 1.00 0.00 H new ATOM 137 N GLY A 12 3.335 -5.664 1.034 1.00 0.00 N ATOM 138 CA GLY A 12 1.896 -5.640 1.218 1.00 0.00 C ATOM 139 C GLY A 12 1.418 -4.370 1.893 1.00 0.00 C ATOM 140 O GLY A 12 1.999 -3.928 2.885 1.00 0.00 O ATOM 0 H GLY A 12 3.878 -5.551 1.890 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.407 -5.738 0.249 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.595 -6.501 1.815 1.00 0.00 H new ATOM 144 N CYS A 13 0.357 -3.778 1.354 1.00 0.00 N ATOM 145 CA CYS A 13 -0.198 -2.549 1.908 1.00 0.00 C ATOM 146 C CYS A 13 -0.653 -2.760 3.350 1.00 0.00 C ATOM 147 O CYS A 13 -0.843 -3.892 3.792 1.00 0.00 O ATOM 148 CB CYS A 13 -1.373 -2.066 1.057 1.00 0.00 C ATOM 149 SG CYS A 13 -2.155 -0.538 1.666 1.00 0.00 S ATOM 0 H CYS A 13 -0.136 -4.130 0.533 1.00 0.00 H new ATOM 0 HA CYS A 13 0.584 -1.790 1.899 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.025 -1.902 0.037 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.125 -2.854 1.015 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.712 0.090 0.673 1.00 0.00 H new ATOM 154 N SER A 14 -0.824 -1.660 4.077 1.00 0.00 N ATOM 155 CA SER A 14 -1.253 -1.724 5.469 1.00 0.00 C ATOM 156 C SER A 14 -2.751 -1.457 5.589 1.00 0.00 C ATOM 157 O SER A 14 -3.433 -2.051 6.425 1.00 0.00 O ATOM 158 CB SER A 14 -0.475 -0.711 6.311 1.00 0.00 C ATOM 159 OG SER A 14 0.871 -1.120 6.485 1.00 0.00 O ATOM 0 H SER A 14 -0.672 -0.715 3.725 1.00 0.00 H new ATOM 0 HA SER A 14 -1.049 -2.728 5.840 1.00 0.00 H new ATOM 0 HB2 SER A 14 -0.502 0.266 5.828 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.953 -0.599 7.284 1.00 0.00 H new ATOM 0 HG SER A 14 1.348 -0.455 7.025 1.00 0.00 H new ATOM 165 N CYS A 15 -3.255 -0.561 4.748 1.00 0.00 N ATOM 166 CA CYS A 15 -4.672 -0.214 4.759 1.00 0.00 C ATOM 167 C CYS A 15 -5.518 -1.368 4.230 1.00 0.00 C ATOM 168 O CYS A 15 -6.561 -1.697 4.795 1.00 0.00 O ATOM 169 CB CYS A 15 -4.917 1.041 3.920 1.00 0.00 C ATOM 170 SG CYS A 15 -4.628 2.589 4.807 1.00 0.00 S ATOM 0 H CYS A 15 -2.704 -0.062 4.050 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.965 -0.016 5.790 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.270 1.011 3.043 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.945 1.028 3.558 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.440 3.550 3.952 1.00 0.00 H new ATOM 176 N CYS A 16 -5.062 -1.979 3.142 1.00 0.00 N ATOM 177 CA CYS A 16 -5.777 -3.094 2.534 1.00 0.00 C ATOM 178 C CYS A 16 -4.933 -4.365 2.569 1.00 0.00 C ATOM 179 O CYS A 16 -3.844 -4.383 3.141 1.00 0.00 O ATOM 180 CB CYS A 16 -6.155 -2.759 1.090 1.00 0.00 C ATOM 181 SG CYS A 16 -4.729 -2.424 0.007 1.00 0.00 S ATOM 0 H CYS A 16 -4.199 -1.720 2.663 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.687 -3.267 3.109 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.727 -3.588 0.674 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.810 -1.888 1.090 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.876 -1.669 0.634 1.00 0.00 H new ATOM 186 N GLU A 17 -5.445 -5.426 1.953 1.00 0.00 N ATOM 187 CA GLU A 17 -4.739 -6.701 1.915 1.00 0.00 C ATOM 188 C GLU A 17 -4.105 -6.931 0.546 1.00 0.00 C ATOM 189 O GLU A 17 -3.937 -8.070 0.109 1.00 0.00 O ATOM 190 CB GLU A 17 -5.694 -7.849 2.245 1.00 0.00 C ATOM 191 CG GLU A 17 -5.857 -8.096 3.736 1.00 0.00 C ATOM 192 CD GLU A 17 -6.505 -6.928 4.453 1.00 0.00 C ATOM 193 OE1 GLU A 17 -5.824 -5.900 4.651 1.00 0.00 O ATOM 194 OE2 GLU A 17 -7.694 -7.042 4.817 1.00 0.00 O ATOM 0 H GLU A 17 -6.345 -5.428 1.474 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.947 -6.670 2.663 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.671 -7.634 1.812 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.330 -8.761 1.772 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.460 -8.991 3.888 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.880 -8.291 4.177 1.00 0.00 H new ATOM 201 N LYS A 18 -3.754 -5.840 -0.128 1.00 0.00 N ATOM 202 CA LYS A 18 -3.138 -5.920 -1.447 1.00 0.00 C ATOM 203 C LYS A 18 -1.645 -6.215 -1.333 1.00 0.00 C ATOM 204 O LYS A 18 -1.080 -6.192 -0.240 1.00 0.00 O ATOM 205 CB LYS A 18 -3.354 -4.613 -2.213 1.00 0.00 C ATOM 206 CG LYS A 18 -4.767 -4.446 -2.744 1.00 0.00 C ATOM 207 CD LYS A 18 -4.889 -3.214 -3.626 1.00 0.00 C ATOM 208 CE LYS A 18 -4.325 -3.466 -5.016 1.00 0.00 C ATOM 209 NZ LYS A 18 -4.692 -2.382 -5.968 1.00 0.00 N ATOM 0 H LYS A 18 -3.886 -4.890 0.218 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.611 -6.736 -1.993 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.120 -3.774 -1.557 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.654 -4.571 -3.047 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.050 -5.332 -3.313 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.464 -4.368 -1.909 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.937 -2.924 -3.704 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.361 -2.380 -3.163 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.240 -3.547 -4.958 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.696 -4.420 -5.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.289 -2.591 -6.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.728 -2.321 -6.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.316 -1.476 -5.624 1.00 0.00 H new ATOM 223 N ALA A 19 -1.013 -6.489 -2.469 1.00 0.00 N ATOM 224 CA ALA A 19 0.414 -6.784 -2.497 1.00 0.00 C ATOM 225 C ALA A 19 1.026 -6.410 -3.843 1.00 0.00 C ATOM 226 O ALA A 19 0.383 -6.535 -4.885 1.00 0.00 O ATOM 227 CB ALA A 19 0.655 -8.256 -2.196 1.00 0.00 C ATOM 0 H ALA A 19 -1.467 -6.513 -3.382 1.00 0.00 H new ATOM 0 HA ALA A 19 0.899 -6.183 -1.728 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.725 -8.462 -2.220 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.262 -8.494 -1.208 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.151 -8.868 -2.944 1.00 0.00 H new ATOM 233 N PHE A 20 2.273 -5.950 -3.813 1.00 0.00 N ATOM 234 CA PHE A 20 2.971 -5.556 -5.032 1.00 0.00 C ATOM 235 C PHE A 20 4.361 -6.183 -5.089 1.00 0.00 C ATOM 236 O PHE A 20 4.880 -6.660 -4.080 1.00 0.00 O ATOM 237 CB PHE A 20 3.083 -4.032 -5.110 1.00 0.00 C ATOM 238 CG PHE A 20 1.754 -3.333 -5.121 1.00 0.00 C ATOM 239 CD1 PHE A 20 1.074 -3.090 -3.939 1.00 0.00 C ATOM 240 CD2 PHE A 20 1.185 -2.917 -6.314 1.00 0.00 C ATOM 241 CE1 PHE A 20 -0.149 -2.447 -3.946 1.00 0.00 C ATOM 242 CE2 PHE A 20 -0.039 -2.274 -6.328 1.00 0.00 C ATOM 243 CZ PHE A 20 -0.706 -2.038 -5.142 1.00 0.00 C ATOM 0 H PHE A 20 2.820 -5.841 -2.959 1.00 0.00 H new ATOM 0 HA PHE A 20 2.394 -5.915 -5.884 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.665 -3.675 -4.261 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.634 -3.762 -6.011 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.505 -3.407 -3.001 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.704 -3.097 -7.244 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.669 -2.264 -3.017 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.473 -1.957 -7.265 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.661 -1.535 -5.150 1.00 0.00 H new ATOM 253 N SER A 21 4.957 -6.179 -6.277 1.00 0.00 N ATOM 254 CA SER A 21 6.284 -6.752 -6.468 1.00 0.00 C ATOM 255 C SER A 21 7.369 -5.735 -6.125 1.00 0.00 C ATOM 256 O SER A 21 8.346 -6.057 -5.449 1.00 0.00 O ATOM 257 CB SER A 21 6.454 -7.228 -7.912 1.00 0.00 C ATOM 258 OG SER A 21 7.775 -7.687 -8.145 1.00 0.00 O ATOM 0 H SER A 21 4.542 -5.785 -7.122 1.00 0.00 H new ATOM 0 HA SER A 21 6.384 -7.605 -5.797 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.745 -8.029 -8.120 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.223 -6.412 -8.597 1.00 0.00 H new ATOM 0 HG SER A 21 7.858 -7.987 -9.074 1.00 0.00 H new ATOM 264 N SER A 22 7.189 -4.505 -6.596 1.00 0.00 N ATOM 265 CA SER A 22 8.153 -3.441 -6.343 1.00 0.00 C ATOM 266 C SER A 22 7.590 -2.421 -5.358 1.00 0.00 C ATOM 267 O SER A 22 6.416 -2.057 -5.424 1.00 0.00 O ATOM 268 CB SER A 22 8.532 -2.746 -7.653 1.00 0.00 C ATOM 269 OG SER A 22 9.531 -3.474 -8.346 1.00 0.00 O ATOM 0 H SER A 22 6.384 -4.221 -7.155 1.00 0.00 H new ATOM 0 HA SER A 22 9.045 -3.889 -5.905 1.00 0.00 H new ATOM 0 HB2 SER A 22 7.649 -2.644 -8.283 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.891 -1.739 -7.443 1.00 0.00 H new ATOM 0 HG SER A 22 9.754 -3.010 -9.180 1.00 0.00 H new ATOM 275 N LYS A 23 8.437 -1.963 -4.442 1.00 0.00 N ATOM 276 CA LYS A 23 8.028 -0.984 -3.442 1.00 0.00 C ATOM 277 C LYS A 23 7.427 0.251 -4.104 1.00 0.00 C ATOM 278 O LYS A 23 6.311 0.659 -3.781 1.00 0.00 O ATOM 279 CB LYS A 23 9.223 -0.581 -2.575 1.00 0.00 C ATOM 280 CG LYS A 23 8.885 0.460 -1.521 1.00 0.00 C ATOM 281 CD LYS A 23 10.053 0.697 -0.578 1.00 0.00 C ATOM 282 CE LYS A 23 11.134 1.545 -1.231 1.00 0.00 C ATOM 283 NZ LYS A 23 10.911 2.999 -1.004 1.00 0.00 N ATOM 0 H LYS A 23 9.412 -2.255 -4.372 1.00 0.00 H new ATOM 0 HA LYS A 23 7.267 -1.442 -2.811 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.620 -1.469 -2.083 1.00 0.00 H new ATOM 0 HB3 LYS A 23 10.013 -0.192 -3.218 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.613 1.397 -2.007 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.016 0.133 -0.950 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.698 1.192 0.326 1.00 0.00 H new ATOM 0 HD3 LYS A 23 10.475 -0.260 -0.272 1.00 0.00 H new ATOM 0 HE2 LYS A 23 12.108 1.261 -0.833 1.00 0.00 H new ATOM 0 HE3 LYS A 23 11.156 1.344 -2.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 11.038 3.514 -1.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 9.944 3.151 -0.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 11.594 3.350 -0.303 1.00 0.00 H new ATOM 297 N SER A 24 8.173 0.842 -5.032 1.00 0.00 N ATOM 298 CA SER A 24 7.714 2.033 -5.738 1.00 0.00 C ATOM 299 C SER A 24 6.232 1.921 -6.084 1.00 0.00 C ATOM 300 O SER A 24 5.439 2.804 -5.758 1.00 0.00 O ATOM 301 CB SER A 24 8.533 2.243 -7.013 1.00 0.00 C ATOM 302 OG SER A 24 9.921 2.264 -6.729 1.00 0.00 O ATOM 0 H SER A 24 9.098 0.516 -5.313 1.00 0.00 H new ATOM 0 HA SER A 24 7.852 2.892 -5.081 1.00 0.00 H new ATOM 0 HB2 SER A 24 8.316 1.446 -7.724 1.00 0.00 H new ATOM 0 HB3 SER A 24 8.241 3.180 -7.486 1.00 0.00 H new ATOM 0 HG SER A 24 10.423 2.398 -7.560 1.00 0.00 H new ATOM 308 N TYR A 25 5.867 0.830 -6.747 1.00 0.00 N ATOM 309 CA TYR A 25 4.481 0.603 -7.141 1.00 0.00 C ATOM 310 C TYR A 25 3.550 0.700 -5.937 1.00 0.00 C ATOM 311 O TYR A 25 2.529 1.389 -5.980 1.00 0.00 O ATOM 312 CB TYR A 25 4.335 -0.769 -7.803 1.00 0.00 C ATOM 313 CG TYR A 25 4.588 -0.751 -9.294 1.00 0.00 C ATOM 314 CD1 TYR A 25 4.019 0.224 -10.103 1.00 0.00 C ATOM 315 CD2 TYR A 25 5.396 -1.710 -9.892 1.00 0.00 C ATOM 316 CE1 TYR A 25 4.247 0.243 -11.466 1.00 0.00 C ATOM 317 CE2 TYR A 25 5.631 -1.697 -11.254 1.00 0.00 C ATOM 318 CZ TYR A 25 5.053 -0.719 -12.036 1.00 0.00 C ATOM 319 OH TYR A 25 5.283 -0.704 -13.393 1.00 0.00 O ATOM 0 H TYR A 25 6.511 0.089 -7.023 1.00 0.00 H new ATOM 0 HA TYR A 25 4.202 1.376 -7.857 1.00 0.00 H new ATOM 0 HB2 TYR A 25 5.029 -1.466 -7.333 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.330 -1.148 -7.618 1.00 0.00 H new ATOM 0 HD1 TYR A 25 3.388 0.980 -9.660 1.00 0.00 H new ATOM 0 HD2 TYR A 25 5.848 -2.478 -9.282 1.00 0.00 H new ATOM 0 HE1 TYR A 25 3.796 1.008 -12.081 1.00 0.00 H new ATOM 0 HE2 TYR A 25 6.264 -2.448 -11.703 1.00 0.00 H new ATOM 0 HH TYR A 25 5.873 -1.449 -13.633 1.00 0.00 H new ATOM 329 N LEU A 26 3.908 0.006 -4.862 1.00 0.00 N ATOM 330 CA LEU A 26 3.106 0.013 -3.644 1.00 0.00 C ATOM 331 C LEU A 26 2.852 1.440 -3.168 1.00 0.00 C ATOM 332 O LEU A 26 1.721 1.805 -2.843 1.00 0.00 O ATOM 333 CB LEU A 26 3.806 -0.786 -2.544 1.00 0.00 C ATOM 334 CG LEU A 26 3.259 -0.602 -1.128 1.00 0.00 C ATOM 335 CD1 LEU A 26 1.810 -1.058 -1.053 1.00 0.00 C ATOM 336 CD2 LEU A 26 4.112 -1.362 -0.123 1.00 0.00 C ATOM 0 H LEU A 26 4.749 -0.569 -4.809 1.00 0.00 H new ATOM 0 HA LEU A 26 2.146 -0.453 -3.868 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.749 -1.844 -2.799 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.862 -0.515 -2.542 1.00 0.00 H new ATOM 0 HG LEU A 26 3.299 0.458 -0.879 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.437 -0.920 -0.038 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.207 -0.469 -1.744 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.746 -2.112 -1.323 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.708 -1.219 0.879 1.00 0.00 H new ATOM 0 HD22 LEU A 26 4.105 -2.424 -0.369 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.135 -0.988 -0.158 1.00 0.00 H new ATOM 348 N LEU A 27 3.909 2.243 -3.131 1.00 0.00 N ATOM 349 CA LEU A 27 3.801 3.632 -2.697 1.00 0.00 C ATOM 350 C LEU A 27 2.725 4.367 -3.490 1.00 0.00 C ATOM 351 O LEU A 27 1.763 4.883 -2.920 1.00 0.00 O ATOM 352 CB LEU A 27 5.145 4.343 -2.858 1.00 0.00 C ATOM 353 CG LEU A 27 6.335 3.699 -2.146 1.00 0.00 C ATOM 354 CD1 LEU A 27 7.637 4.353 -2.584 1.00 0.00 C ATOM 355 CD2 LEU A 27 6.169 3.796 -0.636 1.00 0.00 C ATOM 0 H LEU A 27 4.851 1.957 -3.396 1.00 0.00 H new ATOM 0 HA LEU A 27 3.518 3.638 -1.644 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.375 4.406 -3.922 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.039 5.365 -2.493 1.00 0.00 H new ATOM 0 HG LEU A 27 6.371 2.645 -2.421 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.473 3.882 -2.067 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.761 4.232 -3.660 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.611 5.415 -2.339 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.025 3.333 -0.145 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.107 4.844 -0.343 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.256 3.281 -0.336 1.00 0.00 H new ATOM 367 N VAL A 28 2.893 4.410 -4.807 1.00 0.00 N ATOM 368 CA VAL A 28 1.935 5.079 -5.679 1.00 0.00 C ATOM 369 C VAL A 28 0.512 4.610 -5.395 1.00 0.00 C ATOM 370 O VAL A 28 -0.445 5.369 -5.546 1.00 0.00 O ATOM 371 CB VAL A 28 2.258 4.831 -7.164 1.00 0.00 C ATOM 372 CG1 VAL A 28 1.258 5.550 -8.056 1.00 0.00 C ATOM 373 CG2 VAL A 28 3.680 5.271 -7.480 1.00 0.00 C ATOM 0 H VAL A 28 3.684 3.989 -5.294 1.00 0.00 H new ATOM 0 HA VAL A 28 2.011 6.146 -5.472 1.00 0.00 H new ATOM 0 HB VAL A 28 2.180 3.762 -7.361 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.503 5.363 -9.102 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.254 5.182 -7.847 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.300 6.621 -7.860 1.00 0.00 H new ATOM 0 HG21 VAL A 28 3.892 5.089 -8.534 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.788 6.335 -7.267 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.381 4.705 -6.866 1.00 0.00 H new ATOM 383 N HIS A 29 0.381 3.354 -4.981 1.00 0.00 N ATOM 384 CA HIS A 29 -0.926 2.783 -4.674 1.00 0.00 C ATOM 385 C HIS A 29 -1.485 3.369 -3.381 1.00 0.00 C ATOM 386 O HIS A 29 -2.601 3.888 -3.356 1.00 0.00 O ATOM 387 CB HIS A 29 -0.826 1.262 -4.556 1.00 0.00 C ATOM 388 CG HIS A 29 -1.866 0.661 -3.661 1.00 0.00 C ATOM 389 ND1 HIS A 29 -3.184 0.508 -4.036 1.00 0.00 N ATOM 390 CD2 HIS A 29 -1.776 0.172 -2.402 1.00 0.00 C ATOM 391 CE1 HIS A 29 -3.860 -0.047 -3.046 1.00 0.00 C ATOM 392 NE2 HIS A 29 -3.028 -0.262 -2.043 1.00 0.00 N ATOM 0 H HIS A 29 1.163 2.712 -4.850 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.605 3.033 -5.489 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.915 0.822 -5.549 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.162 0.999 -4.179 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.885 0.131 -1.793 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -4.914 -0.284 -3.055 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -3.275 -0.682 -1.147 1.00 0.00 H new ATOM 400 N GLN A 30 -0.702 3.283 -2.310 1.00 0.00 N ATOM 401 CA GLN A 30 -1.120 3.804 -1.014 1.00 0.00 C ATOM 402 C GLN A 30 -1.720 5.199 -1.157 1.00 0.00 C ATOM 403 O GLN A 30 -2.476 5.650 -0.296 1.00 0.00 O ATOM 404 CB GLN A 30 0.066 3.842 -0.049 1.00 0.00 C ATOM 405 CG GLN A 30 0.870 2.552 -0.022 1.00 0.00 C ATOM 406 CD GLN A 30 1.521 2.298 1.323 1.00 0.00 C ATOM 407 OE1 GLN A 30 2.119 3.196 1.916 1.00 0.00 O ATOM 408 NE2 GLN A 30 1.407 1.069 1.813 1.00 0.00 N ATOM 0 H GLN A 30 0.225 2.858 -2.314 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.884 3.139 -0.612 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.724 4.665 -0.328 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.300 4.053 0.956 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.216 1.716 -0.268 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.640 2.592 -0.792 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.902 0.355 1.287 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.824 0.839 2.715 1.00 0.00 H new ATOM 417 N GLN A 31 -1.377 5.877 -2.247 1.00 0.00 N ATOM 418 CA GLN A 31 -1.882 7.222 -2.500 1.00 0.00 C ATOM 419 C GLN A 31 -3.407 7.239 -2.501 1.00 0.00 C ATOM 420 O GLN A 31 -4.028 8.176 -1.997 1.00 0.00 O ATOM 421 CB GLN A 31 -1.353 7.744 -3.838 1.00 0.00 C ATOM 422 CG GLN A 31 0.151 7.966 -3.852 1.00 0.00 C ATOM 423 CD GLN A 31 0.620 8.702 -5.092 1.00 0.00 C ATOM 424 OE1 GLN A 31 0.946 9.888 -5.038 1.00 0.00 O ATOM 425 NE2 GLN A 31 0.656 8.000 -6.219 1.00 0.00 N ATOM 0 H GLN A 31 -0.752 5.518 -2.969 1.00 0.00 H new ATOM 0 HA GLN A 31 -1.530 7.872 -1.699 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.615 7.036 -4.624 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -1.853 8.683 -4.076 1.00 0.00 H new ATOM 0 HG2 GLN A 31 0.439 8.533 -2.967 1.00 0.00 H new ATOM 0 HG3 GLN A 31 0.657 7.003 -3.792 1.00 0.00 H new ATOM 0 HE21 GLN A 31 0.377 7.019 -6.218 1.00 0.00 H new ATOM 0 HE22 GLN A 31 0.963 8.442 -7.086 1.00 0.00 H new ATOM 434 N THR A 32 -4.006 6.198 -3.070 1.00 0.00 N ATOM 435 CA THR A 32 -5.458 6.095 -3.138 1.00 0.00 C ATOM 436 C THR A 32 -6.078 6.141 -1.746 1.00 0.00 C ATOM 437 O THR A 32 -7.273 6.399 -1.595 1.00 0.00 O ATOM 438 CB THR A 32 -5.897 4.796 -3.840 1.00 0.00 C ATOM 439 OG1 THR A 32 -7.324 4.681 -3.810 1.00 0.00 O ATOM 440 CG2 THR A 32 -5.270 3.581 -3.172 1.00 0.00 C ATOM 0 H THR A 32 -3.508 5.414 -3.491 1.00 0.00 H new ATOM 0 HA THR A 32 -5.809 6.949 -3.718 1.00 0.00 H new ATOM 0 HB THR A 32 -5.558 4.836 -4.875 1.00 0.00 H new ATOM 0 HG1 THR A 32 -7.679 5.204 -3.061 1.00 0.00 H new ATOM 0 HG21 THR A 32 -5.595 2.676 -3.685 1.00 0.00 H new ATOM 0 HG22 THR A 32 -4.184 3.658 -3.223 1.00 0.00 H new ATOM 0 HG23 THR A 32 -5.582 3.538 -2.128 1.00 0.00 H new ATOM 448 N HIS A 33 -5.259 5.889 -0.730 1.00 0.00 N ATOM 449 CA HIS A 33 -5.727 5.904 0.652 1.00 0.00 C ATOM 450 C HIS A 33 -5.598 7.299 1.255 1.00 0.00 C ATOM 451 O HIS A 33 -6.197 7.597 2.288 1.00 0.00 O ATOM 452 CB HIS A 33 -4.938 4.898 1.490 1.00 0.00 C ATOM 453 CG HIS A 33 -5.327 3.473 1.240 1.00 0.00 C ATOM 454 ND1 HIS A 33 -6.456 2.895 1.780 1.00 0.00 N ATOM 455 CD2 HIS A 33 -4.731 2.510 0.499 1.00 0.00 C ATOM 456 CE1 HIS A 33 -6.537 1.637 1.385 1.00 0.00 C ATOM 457 NE2 HIS A 33 -5.501 1.378 0.606 1.00 0.00 N ATOM 0 H HIS A 33 -4.268 5.672 -0.837 1.00 0.00 H new ATOM 0 HA HIS A 33 -6.780 5.623 0.656 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.875 5.018 1.280 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -5.082 5.125 2.546 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.819 2.613 -0.071 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -7.317 0.939 1.653 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -5.305 0.483 0.157 1.00 0.00 H new