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 13 CYS SG : rot 161:sc= 0.739 USER MOD Set 1.2: A 15 CYS SG : rot -147:sc= 0.0097 USER MOD Set 1.3: A 16 CYS SG : rot -42:sc= -1.09 USER MOD Set 1.4: A 29 HIS : no HD1:sc= -0.699 K(o=-2.7,f=-7.1!) USER MOD Set 1.5: A 33 HIS : no HD1:sc= -1.67! C(o=-2.7!,f=-4.5!) 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+ 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+ 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 :FLIP amide:sc= -0.479 F(o=-1.5,f=-0.48) USER MOD Single : A 31 GLN : amide:sc= -1.91 K(o=-1.9,f=-2.8!) USER MOD Single : A 32 THR OG1 : rot -73:sc= 0.727 USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 5.201 -11.009 -4.764 1.00 0.00 N ATOM 82 CA LYS A 9 5.021 -9.684 -4.184 1.00 0.00 C ATOM 83 C LYS A 9 5.362 -9.690 -2.697 1.00 0.00 C ATOM 84 O LYS A 9 4.487 -9.782 -1.836 1.00 0.00 O ATOM 85 CB LYS A 9 3.581 -9.207 -4.387 1.00 0.00 C ATOM 86 CG LYS A 9 3.127 -9.241 -5.836 1.00 0.00 C ATOM 87 CD LYS A 9 1.625 -9.440 -5.945 1.00 0.00 C ATOM 88 CE LYS A 9 1.101 -8.996 -7.302 1.00 0.00 C ATOM 89 NZ LYS A 9 1.569 -9.891 -8.397 1.00 0.00 N ATOM 0 HA LYS A 9 5.699 -8.997 -4.691 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.914 -9.830 -3.791 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.488 -8.189 -4.010 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.408 -8.310 -6.328 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.641 -10.047 -6.360 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.384 -10.491 -5.787 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.124 -8.876 -5.158 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.011 -8.983 -7.284 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.429 -7.976 -7.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.191 -9.555 -9.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.608 -9.884 -8.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.235 -10.860 -8.220 1.00 0.00 H new ATOM 103 N PRO A 10 6.663 -9.588 -2.387 1.00 0.00 N ATOM 104 CA PRO A 10 7.148 -9.577 -1.004 1.00 0.00 C ATOM 105 C PRO A 10 6.771 -8.296 -0.267 1.00 0.00 C ATOM 106 O PRO A 10 7.142 -8.102 0.891 1.00 0.00 O ATOM 107 CB PRO A 10 8.667 -9.677 -1.160 1.00 0.00 C ATOM 108 CG PRO A 10 8.947 -9.115 -2.511 1.00 0.00 C ATOM 109 CD PRO A 10 7.760 -9.474 -3.362 1.00 0.00 C ATOM 0 HA PRO A 10 6.712 -10.383 -0.413 1.00 0.00 H new ATOM 0 HB2 PRO A 10 9.183 -9.114 -0.382 1.00 0.00 H new ATOM 0 HB3 PRO A 10 9.006 -10.710 -1.083 1.00 0.00 H new ATOM 0 HG2 PRO A 10 9.081 -8.034 -2.464 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.865 -9.533 -2.925 1.00 0.00 H new ATOM 0 HD2 PRO A 10 7.555 -8.708 -4.110 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.919 -10.409 -3.899 1.00 0.00 H new ATOM 117 N PHE A 11 6.031 -7.425 -0.945 1.00 0.00 N ATOM 118 CA PHE A 11 5.604 -6.162 -0.355 1.00 0.00 C ATOM 119 C PHE A 11 4.084 -6.101 -0.241 1.00 0.00 C ATOM 120 O PHE A 11 3.368 -6.327 -1.216 1.00 0.00 O ATOM 121 CB PHE A 11 6.112 -4.986 -1.191 1.00 0.00 C ATOM 122 CG PHE A 11 7.599 -4.787 -1.106 1.00 0.00 C ATOM 123 CD1 PHE A 11 8.449 -5.438 -1.985 1.00 0.00 C ATOM 124 CD2 PHE A 11 8.145 -3.950 -0.147 1.00 0.00 C ATOM 125 CE1 PHE A 11 9.818 -5.257 -1.910 1.00 0.00 C ATOM 126 CE2 PHE A 11 9.512 -3.765 -0.067 1.00 0.00 C ATOM 127 CZ PHE A 11 10.350 -4.421 -0.948 1.00 0.00 C ATOM 0 H PHE A 11 5.715 -7.571 -1.904 1.00 0.00 H new ATOM 0 HA PHE A 11 6.029 -6.096 0.647 1.00 0.00 H new ATOM 0 HB2 PHE A 11 5.834 -5.144 -2.233 1.00 0.00 H new ATOM 0 HB3 PHE A 11 5.612 -4.075 -0.863 1.00 0.00 H new ATOM 0 HD1 PHE A 11 8.038 -6.094 -2.738 1.00 0.00 H new ATOM 0 HD2 PHE A 11 7.495 -3.436 0.546 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.470 -5.769 -2.603 1.00 0.00 H new ATOM 0 HE2 PHE A 11 9.925 -3.108 0.684 1.00 0.00 H new ATOM 0 HZ PHE A 11 11.419 -4.280 -0.885 1.00 0.00 H new ATOM 137 N GLY A 12 3.597 -5.794 0.957 1.00 0.00 N ATOM 138 CA GLY A 12 2.165 -5.709 1.177 1.00 0.00 C ATOM 139 C GLY A 12 1.762 -4.429 1.882 1.00 0.00 C ATOM 140 O GLY A 12 2.296 -4.099 2.941 1.00 0.00 O ATOM 0 H GLY A 12 4.169 -5.602 1.780 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.649 -5.770 0.219 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.840 -6.564 1.769 1.00 0.00 H new ATOM 144 N CYS A 13 0.817 -3.703 1.292 1.00 0.00 N ATOM 145 CA CYS A 13 0.343 -2.451 1.868 1.00 0.00 C ATOM 146 C CYS A 13 0.080 -2.604 3.363 1.00 0.00 C ATOM 147 O CYS A 13 -0.064 -3.718 3.867 1.00 0.00 O ATOM 148 CB CYS A 13 -0.932 -1.990 1.159 1.00 0.00 C ATOM 149 SG CYS A 13 -1.501 -0.332 1.656 1.00 0.00 S ATOM 0 H CYS A 13 0.365 -3.961 0.415 1.00 0.00 H new ATOM 0 HA CYS A 13 1.120 -1.699 1.729 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.759 -1.996 0.083 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.726 -2.710 1.358 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.311 0.137 0.754 1.00 0.00 H new ATOM 154 N SER A 14 0.018 -1.478 4.066 1.00 0.00 N ATOM 155 CA SER A 14 -0.224 -1.487 5.504 1.00 0.00 C ATOM 156 C SER A 14 -1.699 -1.247 5.808 1.00 0.00 C ATOM 157 O SER A 14 -2.256 -1.833 6.737 1.00 0.00 O ATOM 158 CB SER A 14 0.631 -0.421 6.193 1.00 0.00 C ATOM 159 OG SER A 14 0.207 -0.213 7.530 1.00 0.00 O ATOM 0 H SER A 14 0.132 -0.548 3.663 1.00 0.00 H new ATOM 0 HA SER A 14 0.053 -2.469 5.888 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.677 -0.727 6.183 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.568 0.515 5.638 1.00 0.00 H new ATOM 0 HG SER A 14 0.770 0.471 7.949 1.00 0.00 H new ATOM 165 N CYS A 15 -2.326 -0.382 5.019 1.00 0.00 N ATOM 166 CA CYS A 15 -3.737 -0.062 5.203 1.00 0.00 C ATOM 167 C CYS A 15 -4.621 -1.210 4.725 1.00 0.00 C ATOM 168 O CYS A 15 -5.596 -1.573 5.385 1.00 0.00 O ATOM 169 CB CYS A 15 -4.094 1.220 4.448 1.00 0.00 C ATOM 170 SG CYS A 15 -5.520 2.102 5.125 1.00 0.00 S ATOM 0 H CYS A 15 -1.879 0.111 4.245 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.914 0.091 6.268 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.231 1.886 4.456 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.295 0.971 3.406 1.00 0.00 H new ATOM 0 HG CYS A 15 -6.173 2.677 4.159 1.00 0.00 H new ATOM 176 N CYS A 16 -4.276 -1.777 3.574 1.00 0.00 N ATOM 177 CA CYS A 16 -5.038 -2.882 3.006 1.00 0.00 C ATOM 178 C CYS A 16 -4.212 -4.164 2.996 1.00 0.00 C ATOM 179 O CYS A 16 -3.090 -4.195 3.500 1.00 0.00 O ATOM 180 CB CYS A 16 -5.488 -2.541 1.584 1.00 0.00 C ATOM 181 SG CYS A 16 -4.120 -2.167 0.441 1.00 0.00 S ATOM 0 H CYS A 16 -3.472 -1.489 3.016 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.917 -3.042 3.630 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.062 -3.378 1.185 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.160 -1.683 1.623 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.237 -1.431 1.047 1.00 0.00 H new ATOM 186 N GLU A 17 -4.775 -5.221 2.418 1.00 0.00 N ATOM 187 CA GLU A 17 -4.090 -6.506 2.343 1.00 0.00 C ATOM 188 C GLU A 17 -3.579 -6.768 0.930 1.00 0.00 C ATOM 189 O GLU A 17 -3.463 -7.917 0.502 1.00 0.00 O ATOM 190 CB GLU A 17 -5.028 -7.635 2.776 1.00 0.00 C ATOM 191 CG GLU A 17 -5.061 -7.856 4.279 1.00 0.00 C ATOM 192 CD GLU A 17 -6.192 -8.770 4.709 1.00 0.00 C ATOM 193 OE1 GLU A 17 -7.360 -8.458 4.395 1.00 0.00 O ATOM 194 OE2 GLU A 17 -5.909 -9.798 5.359 1.00 0.00 O ATOM 0 H GLU A 17 -5.703 -5.212 1.995 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.236 -6.474 3.019 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.036 -7.412 2.428 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.720 -8.560 2.288 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.111 -8.283 4.601 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.165 -6.894 4.782 1.00 0.00 H new ATOM 201 N LYS A 18 -3.275 -5.694 0.208 1.00 0.00 N ATOM 202 CA LYS A 18 -2.775 -5.806 -1.157 1.00 0.00 C ATOM 203 C LYS A 18 -1.268 -6.041 -1.167 1.00 0.00 C ATOM 204 O LYS A 18 -0.608 -5.938 -0.134 1.00 0.00 O ATOM 205 CB LYS A 18 -3.110 -4.540 -1.949 1.00 0.00 C ATOM 206 CG LYS A 18 -4.544 -4.497 -2.449 1.00 0.00 C ATOM 207 CD LYS A 18 -4.811 -3.245 -3.269 1.00 0.00 C ATOM 208 CE LYS A 18 -6.148 -3.326 -3.989 1.00 0.00 C ATOM 209 NZ LYS A 18 -7.294 -3.239 -3.042 1.00 0.00 N ATOM 0 H LYS A 18 -3.366 -4.736 0.546 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.261 -6.661 -1.627 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.927 -3.669 -1.320 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.434 -4.465 -2.801 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.746 -5.380 -3.055 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.227 -4.530 -1.600 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.800 -2.372 -2.616 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.012 -3.108 -3.997 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.217 -2.519 -4.718 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.206 -4.262 -4.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.187 -3.298 -3.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.242 -4.024 -2.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.254 -2.334 -2.531 1.00 0.00 H new ATOM 223 N ALA A 19 -0.731 -6.356 -2.342 1.00 0.00 N ATOM 224 CA ALA A 19 0.698 -6.602 -2.486 1.00 0.00 C ATOM 225 C ALA A 19 1.184 -6.213 -3.879 1.00 0.00 C ATOM 226 O ALA A 19 0.447 -6.328 -4.859 1.00 0.00 O ATOM 227 CB ALA A 19 1.013 -8.063 -2.204 1.00 0.00 C ATOM 0 H ALA A 19 -1.264 -6.447 -3.207 1.00 0.00 H new ATOM 0 HA ALA A 19 1.224 -5.982 -1.760 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.084 -8.232 -2.315 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.710 -8.311 -1.187 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.471 -8.695 -2.908 1.00 0.00 H new ATOM 233 N PHE A 20 2.428 -5.752 -3.959 1.00 0.00 N ATOM 234 CA PHE A 20 3.011 -5.345 -5.232 1.00 0.00 C ATOM 235 C PHE A 20 4.410 -5.931 -5.402 1.00 0.00 C ATOM 236 O PHE A 20 5.127 -6.145 -4.425 1.00 0.00 O ATOM 237 CB PHE A 20 3.071 -3.819 -5.325 1.00 0.00 C ATOM 238 CG PHE A 20 1.727 -3.158 -5.204 1.00 0.00 C ATOM 239 CD1 PHE A 20 1.011 -3.226 -4.020 1.00 0.00 C ATOM 240 CD2 PHE A 20 1.181 -2.469 -6.275 1.00 0.00 C ATOM 241 CE1 PHE A 20 -0.226 -2.619 -3.907 1.00 0.00 C ATOM 242 CE2 PHE A 20 -0.056 -1.860 -6.168 1.00 0.00 C ATOM 243 CZ PHE A 20 -0.759 -1.935 -4.982 1.00 0.00 C ATOM 0 H PHE A 20 3.051 -5.651 -3.158 1.00 0.00 H new ATOM 0 HA PHE A 20 2.376 -5.727 -6.032 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.725 -3.440 -4.540 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.521 -3.538 -6.277 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.424 -3.759 -3.176 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.728 -2.407 -7.204 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.775 -2.680 -2.979 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.471 -1.327 -7.010 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.725 -1.459 -4.895 1.00 0.00 H new ATOM 253 N SER A 21 4.790 -6.189 -6.649 1.00 0.00 N ATOM 254 CA SER A 21 6.100 -6.754 -6.947 1.00 0.00 C ATOM 255 C SER A 21 7.205 -5.954 -6.264 1.00 0.00 C ATOM 256 O SER A 21 8.081 -6.519 -5.609 1.00 0.00 O ATOM 257 CB SER A 21 6.335 -6.782 -8.459 1.00 0.00 C ATOM 258 OG SER A 21 7.447 -7.596 -8.788 1.00 0.00 O ATOM 0 H SER A 21 4.209 -6.016 -7.469 1.00 0.00 H new ATOM 0 HA SER A 21 6.124 -7.774 -6.564 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.444 -7.158 -8.962 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.502 -5.768 -8.823 1.00 0.00 H new ATOM 0 HG SER A 21 7.575 -7.598 -9.760 1.00 0.00 H new ATOM 264 N SER A 22 7.157 -4.636 -6.423 1.00 0.00 N ATOM 265 CA SER A 22 8.156 -3.757 -5.825 1.00 0.00 C ATOM 266 C SER A 22 7.500 -2.752 -4.883 1.00 0.00 C ATOM 267 O SER A 22 6.287 -2.549 -4.918 1.00 0.00 O ATOM 268 CB SER A 22 8.934 -3.018 -6.916 1.00 0.00 C ATOM 269 OG SER A 22 9.508 -3.928 -7.838 1.00 0.00 O ATOM 0 H SER A 22 6.437 -4.153 -6.961 1.00 0.00 H new ATOM 0 HA SER A 22 8.847 -4.372 -5.249 1.00 0.00 H new ATOM 0 HB2 SER A 22 8.268 -2.334 -7.442 1.00 0.00 H new ATOM 0 HB3 SER A 22 9.718 -2.413 -6.461 1.00 0.00 H new ATOM 0 HG SER A 22 9.998 -3.431 -8.526 1.00 0.00 H new ATOM 275 N LYS A 23 8.313 -2.124 -4.040 1.00 0.00 N ATOM 276 CA LYS A 23 7.816 -1.139 -3.087 1.00 0.00 C ATOM 277 C LYS A 23 7.336 0.119 -3.806 1.00 0.00 C ATOM 278 O LYS A 23 6.293 0.678 -3.468 1.00 0.00 O ATOM 279 CB LYS A 23 8.908 -0.777 -2.078 1.00 0.00 C ATOM 280 CG LYS A 23 8.412 0.077 -0.924 1.00 0.00 C ATOM 281 CD LYS A 23 9.565 0.697 -0.153 1.00 0.00 C ATOM 282 CE LYS A 23 9.188 0.963 1.296 1.00 0.00 C ATOM 283 NZ LYS A 23 8.182 2.054 1.416 1.00 0.00 N ATOM 0 H LYS A 23 9.320 -2.280 -3.998 1.00 0.00 H new ATOM 0 HA LYS A 23 6.972 -1.578 -2.556 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.341 -1.694 -1.680 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.707 -0.245 -2.595 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.763 0.865 -1.306 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.810 -0.533 -0.251 1.00 0.00 H new ATOM 0 HD2 LYS A 23 10.428 0.032 -0.189 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.862 1.631 -0.630 1.00 0.00 H new ATOM 0 HE2 LYS A 23 8.790 0.051 1.741 1.00 0.00 H new ATOM 0 HE3 LYS A 23 10.081 1.229 1.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.951 2.205 2.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.571 2.931 1.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.320 1.789 0.899 1.00 0.00 H new ATOM 297 N SER A 24 8.104 0.557 -4.798 1.00 0.00 N ATOM 298 CA SER A 24 7.758 1.749 -5.563 1.00 0.00 C ATOM 299 C SER A 24 6.290 1.721 -5.979 1.00 0.00 C ATOM 300 O SER A 24 5.518 2.616 -5.633 1.00 0.00 O ATOM 301 CB SER A 24 8.648 1.862 -6.802 1.00 0.00 C ATOM 302 OG SER A 24 8.672 3.191 -7.294 1.00 0.00 O ATOM 0 H SER A 24 8.970 0.104 -5.091 1.00 0.00 H new ATOM 0 HA SER A 24 7.921 2.619 -4.926 1.00 0.00 H new ATOM 0 HB2 SER A 24 9.661 1.544 -6.556 1.00 0.00 H new ATOM 0 HB3 SER A 24 8.283 1.190 -7.579 1.00 0.00 H new ATOM 0 HG SER A 24 9.249 3.237 -8.085 1.00 0.00 H new ATOM 308 N TYR A 25 5.912 0.688 -6.723 1.00 0.00 N ATOM 309 CA TYR A 25 4.538 0.543 -7.188 1.00 0.00 C ATOM 310 C TYR A 25 3.559 0.594 -6.019 1.00 0.00 C ATOM 311 O TYR A 25 2.522 1.256 -6.091 1.00 0.00 O ATOM 312 CB TYR A 25 4.371 -0.772 -7.951 1.00 0.00 C ATOM 313 CG TYR A 25 4.697 -0.664 -9.423 1.00 0.00 C ATOM 314 CD1 TYR A 25 4.004 0.217 -10.245 1.00 0.00 C ATOM 315 CD2 TYR A 25 5.696 -1.443 -9.994 1.00 0.00 C ATOM 316 CE1 TYR A 25 4.297 0.319 -11.591 1.00 0.00 C ATOM 317 CE2 TYR A 25 5.997 -1.346 -11.338 1.00 0.00 C ATOM 318 CZ TYR A 25 5.294 -0.464 -12.133 1.00 0.00 C ATOM 319 OH TYR A 25 5.590 -0.366 -13.473 1.00 0.00 O ATOM 0 H TYR A 25 6.538 -0.062 -7.017 1.00 0.00 H new ATOM 0 HA TYR A 25 4.319 1.374 -7.858 1.00 0.00 H new ATOM 0 HB2 TYR A 25 5.014 -1.528 -7.500 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.344 -1.119 -7.840 1.00 0.00 H new ATOM 0 HD1 TYR A 25 3.223 0.833 -9.824 1.00 0.00 H new ATOM 0 HD2 TYR A 25 6.247 -2.136 -9.376 1.00 0.00 H new ATOM 0 HE1 TYR A 25 3.748 1.008 -12.215 1.00 0.00 H new ATOM 0 HE2 TYR A 25 6.778 -1.957 -11.765 1.00 0.00 H new ATOM 0 HH TYR A 25 6.317 -0.985 -13.693 1.00 0.00 H new ATOM 329 N LEU A 26 3.895 -0.108 -4.943 1.00 0.00 N ATOM 330 CA LEU A 26 3.047 -0.144 -3.757 1.00 0.00 C ATOM 331 C LEU A 26 2.795 1.263 -3.225 1.00 0.00 C ATOM 332 O LEU A 26 1.672 1.607 -2.855 1.00 0.00 O ATOM 333 CB LEU A 26 3.693 -1.004 -2.670 1.00 0.00 C ATOM 334 CG LEU A 26 3.116 -0.851 -1.262 1.00 0.00 C ATOM 335 CD1 LEU A 26 1.661 -1.291 -1.230 1.00 0.00 C ATOM 336 CD2 LEU A 26 3.938 -1.649 -0.260 1.00 0.00 C ATOM 0 H LEU A 26 4.749 -0.660 -4.867 1.00 0.00 H new ATOM 0 HA LEU A 26 2.090 -0.583 -4.038 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.608 -2.050 -2.964 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.757 -0.769 -2.633 1.00 0.00 H new ATOM 0 HG LEU A 26 3.162 0.202 -0.984 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.268 -1.175 -0.220 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.080 -0.677 -1.918 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.591 -2.337 -1.529 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.513 -1.529 0.737 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.924 -2.703 -0.536 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.966 -1.287 -0.262 1.00 0.00 H new ATOM 348 N LEU A 27 3.847 2.074 -3.191 1.00 0.00 N ATOM 349 CA LEU A 27 3.740 3.446 -2.706 1.00 0.00 C ATOM 350 C LEU A 27 2.681 4.218 -3.487 1.00 0.00 C ATOM 351 O LEU A 27 1.736 4.754 -2.908 1.00 0.00 O ATOM 352 CB LEU A 27 5.091 4.154 -2.820 1.00 0.00 C ATOM 353 CG LEU A 27 6.113 3.830 -1.730 1.00 0.00 C ATOM 354 CD1 LEU A 27 7.478 4.394 -2.092 1.00 0.00 C ATOM 355 CD2 LEU A 27 5.649 4.372 -0.386 1.00 0.00 C ATOM 0 H LEU A 27 4.783 1.805 -3.493 1.00 0.00 H new ATOM 0 HA LEU A 27 3.441 3.413 -1.658 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.529 3.904 -3.786 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.916 5.230 -2.818 1.00 0.00 H new ATOM 0 HG LEU A 27 6.200 2.746 -1.652 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.192 4.153 -1.304 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.814 3.957 -3.032 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.408 5.476 -2.199 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.389 4.132 0.378 1.00 0.00 H new ATOM 0 HD22 LEU A 27 5.532 5.454 -0.451 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.694 3.919 -0.121 1.00 0.00 H new ATOM 367 N VAL A 28 2.845 4.270 -4.805 1.00 0.00 N ATOM 368 CA VAL A 28 1.901 4.973 -5.666 1.00 0.00 C ATOM 369 C VAL A 28 0.464 4.578 -5.344 1.00 0.00 C ATOM 370 O VAL A 28 -0.446 5.405 -5.403 1.00 0.00 O ATOM 371 CB VAL A 28 2.179 4.688 -7.154 1.00 0.00 C ATOM 372 CG1 VAL A 28 1.151 5.386 -8.032 1.00 0.00 C ATOM 373 CG2 VAL A 28 3.590 5.120 -7.524 1.00 0.00 C ATOM 0 H VAL A 28 3.623 3.834 -5.300 1.00 0.00 H new ATOM 0 HA VAL A 28 2.033 6.038 -5.477 1.00 0.00 H new ATOM 0 HB VAL A 28 2.096 3.614 -7.323 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.363 5.173 -9.080 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.154 5.024 -7.783 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.199 6.462 -7.863 1.00 0.00 H new ATOM 0 HG21 VAL A 28 3.770 4.911 -8.579 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.703 6.189 -7.341 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.310 4.570 -6.918 1.00 0.00 H new ATOM 383 N HIS A 29 0.267 3.309 -5.001 1.00 0.00 N ATOM 384 CA HIS A 29 -1.060 2.804 -4.668 1.00 0.00 C ATOM 385 C HIS A 29 -1.589 3.463 -3.397 1.00 0.00 C ATOM 386 O HIS A 29 -2.713 3.961 -3.368 1.00 0.00 O ATOM 387 CB HIS A 29 -1.022 1.286 -4.492 1.00 0.00 C ATOM 388 CG HIS A 29 -2.081 0.763 -3.571 1.00 0.00 C ATOM 389 ND1 HIS A 29 -3.371 0.500 -3.980 1.00 0.00 N ATOM 390 CD2 HIS A 29 -2.034 0.452 -2.254 1.00 0.00 C ATOM 391 CE1 HIS A 29 -4.073 0.052 -2.954 1.00 0.00 C ATOM 392 NE2 HIS A 29 -3.285 0.013 -1.895 1.00 0.00 N ATOM 0 H HIS A 29 1.009 2.612 -4.946 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.732 3.050 -5.490 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -1.134 0.813 -5.467 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.043 0.997 -4.108 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.173 0.534 -1.607 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -5.114 -0.234 -2.978 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -3.561 -0.293 -0.962 1.00 0.00 H new ATOM 400 N GLN A 30 -0.770 3.459 -2.350 1.00 0.00 N ATOM 401 CA GLN A 30 -1.157 4.055 -1.077 1.00 0.00 C ATOM 402 C GLN A 30 -1.854 5.394 -1.292 1.00 0.00 C ATOM 403 O GLN A 30 -2.780 5.746 -0.562 1.00 0.00 O ATOM 404 CB GLN A 30 0.071 4.243 -0.184 1.00 0.00 C ATOM 405 CG GLN A 30 0.365 3.047 0.706 1.00 0.00 C ATOM 406 CD GLN A 30 1.842 2.896 1.013 1.00 0.00 C ATOM 407 OE1 GLN A 30 2.429 1.791 0.567 1.00 0.00 O flip ATOM 408 NE2 GLN A 30 2.449 3.763 1.642 1.00 0.00 N flip ATOM 0 H GLN A 30 0.164 3.050 -2.358 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.855 3.378 -0.585 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.940 4.440 -0.812 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.076 5.123 0.442 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.188 3.150 1.640 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.004 2.140 0.220 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.958 4.596 1.966 1.00 0.00 H new ATOM 0 HE22 GLN A 30 3.443 3.648 1.839 1.00 0.00 H new ATOM 417 N GLN A 31 -1.401 6.137 -2.297 1.00 0.00 N ATOM 418 CA GLN A 31 -1.982 7.438 -2.607 1.00 0.00 C ATOM 419 C GLN A 31 -3.503 7.396 -2.496 1.00 0.00 C ATOM 420 O GLN A 31 -4.129 8.350 -2.032 1.00 0.00 O ATOM 421 CB GLN A 31 -1.573 7.881 -4.013 1.00 0.00 C ATOM 422 CG GLN A 31 -0.125 8.330 -4.112 1.00 0.00 C ATOM 423 CD GLN A 31 0.342 8.482 -5.546 1.00 0.00 C ATOM 424 OE1 GLN A 31 0.025 7.658 -6.405 1.00 0.00 O ATOM 425 NE2 GLN A 31 1.101 9.538 -5.814 1.00 0.00 N ATOM 0 H GLN A 31 -0.634 5.860 -2.910 1.00 0.00 H new ATOM 0 HA GLN A 31 -1.603 8.159 -1.882 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.737 7.057 -4.707 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -2.221 8.698 -4.330 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -0.007 9.281 -3.593 1.00 0.00 H new ATOM 0 HG3 GLN A 31 0.511 7.607 -3.601 1.00 0.00 H new ATOM 0 HE21 GLN A 31 1.340 10.196 -5.072 1.00 0.00 H new ATOM 0 HE22 GLN A 31 1.445 9.691 -6.762 1.00 0.00 H new ATOM 434 N THR A 32 -4.092 6.284 -2.925 1.00 0.00 N ATOM 435 CA THR A 32 -5.539 6.119 -2.875 1.00 0.00 C ATOM 436 C THR A 32 -6.079 6.415 -1.481 1.00 0.00 C ATOM 437 O THR A 32 -7.087 7.106 -1.328 1.00 0.00 O ATOM 438 CB THR A 32 -5.955 4.692 -3.282 1.00 0.00 C ATOM 439 OG1 THR A 32 -5.382 3.739 -2.381 1.00 0.00 O ATOM 440 CG2 THR A 32 -5.512 4.384 -4.704 1.00 0.00 C ATOM 0 H THR A 32 -3.589 5.485 -3.311 1.00 0.00 H new ATOM 0 HA THR A 32 -5.963 6.830 -3.584 1.00 0.00 H new ATOM 0 HB THR A 32 -7.042 4.627 -3.235 1.00 0.00 H new ATOM 0 HG1 THR A 32 -4.422 3.657 -2.559 1.00 0.00 H new ATOM 0 HG21 THR A 32 -5.817 3.372 -4.969 1.00 0.00 H new ATOM 0 HG22 THR A 32 -5.974 5.093 -5.391 1.00 0.00 H new ATOM 0 HG23 THR A 32 -4.427 4.466 -4.773 1.00 0.00 H new ATOM 448 N HIS A 33 -5.402 5.890 -0.465 1.00 0.00 N ATOM 449 CA HIS A 33 -5.814 6.100 0.919 1.00 0.00 C ATOM 450 C HIS A 33 -5.688 7.570 1.305 1.00 0.00 C ATOM 451 O HIS A 33 -6.261 8.011 2.301 1.00 0.00 O ATOM 452 CB HIS A 33 -4.971 5.239 1.860 1.00 0.00 C ATOM 453 CG HIS A 33 -5.162 3.767 1.659 1.00 0.00 C ATOM 454 ND1 HIS A 33 -6.396 3.154 1.714 1.00 0.00 N ATOM 455 CD2 HIS A 33 -4.267 2.785 1.400 1.00 0.00 C ATOM 456 CE1 HIS A 33 -6.252 1.859 1.499 1.00 0.00 C ATOM 457 NE2 HIS A 33 -4.969 1.609 1.305 1.00 0.00 N ATOM 0 H HIS A 33 -4.566 5.316 -0.574 1.00 0.00 H new ATOM 0 HA HIS A 33 -6.860 5.807 1.010 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.918 5.483 1.717 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -5.220 5.492 2.891 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.199 2.904 1.289 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -7.047 1.129 1.484 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -4.566 0.691 1.115 1.00 0.00 H new