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= 0.608 USER MOD Set 1.2: A 16 CYS SG : rot -49:sc= -1.93 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -1.25 K(o=-4.2,f=-7.2) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -1.64 K(o=-4.2,f=-5.7!) 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 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -168:sc=-0.000484 (180deg=-0.0926) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= -0.0729 USER MOD Single : A 23 LYS NZ :NH3+ -158:sc= -0.0683 (180deg=-0.387) 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= -1.94! K(o=-1.9!,f=-0.76) USER MOD Single : A 31 GLN : amide:sc= -0.611 K(o=-0.61,f=0) USER MOD Single : A 32 THR OG1 : rot -52:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 4.968 -10.993 -4.985 1.00 0.00 N ATOM 82 CA LYS A 9 4.801 -9.688 -4.356 1.00 0.00 C ATOM 83 C LYS A 9 5.056 -9.772 -2.854 1.00 0.00 C ATOM 84 O LYS A 9 4.131 -9.851 -2.046 1.00 0.00 O ATOM 85 CB LYS A 9 3.392 -9.151 -4.615 1.00 0.00 C ATOM 86 CG LYS A 9 3.043 -9.046 -6.089 1.00 0.00 C ATOM 87 CD LYS A 9 1.548 -8.863 -6.297 1.00 0.00 C ATOM 88 CE LYS A 9 1.251 -8.147 -7.605 1.00 0.00 C ATOM 89 NZ LYS A 9 -0.159 -8.347 -8.040 1.00 0.00 N ATOM 0 HA LYS A 9 5.530 -9.005 -4.793 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.668 -9.802 -4.124 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.297 -8.167 -4.157 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.578 -8.206 -6.532 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.376 -9.945 -6.608 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.057 -9.836 -6.294 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.131 -8.294 -5.466 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.447 -7.081 -7.488 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.925 -8.512 -8.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.321 -7.843 -8.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.340 -9.362 -8.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.803 -7.976 -7.312 1.00 0.00 H new ATOM 103 N PRO A 10 6.341 -9.752 -2.469 1.00 0.00 N ATOM 104 CA PRO A 10 6.747 -9.823 -1.063 1.00 0.00 C ATOM 105 C PRO A 10 6.396 -8.554 -0.293 1.00 0.00 C ATOM 106 O PRO A 10 6.596 -8.476 0.919 1.00 0.00 O ATOM 107 CB PRO A 10 8.266 -9.997 -1.141 1.00 0.00 C ATOM 108 CG PRO A 10 8.650 -9.398 -2.450 1.00 0.00 C ATOM 109 CD PRO A 10 7.496 -9.659 -3.378 1.00 0.00 C ATOM 0 HA PRO A 10 6.238 -10.628 -0.532 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.765 -9.493 -0.313 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.547 -11.049 -1.089 1.00 0.00 H new ATOM 0 HG2 PRO A 10 8.837 -8.329 -2.350 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.567 -9.848 -2.831 1.00 0.00 H new ATOM 0 HD2 PRO A 10 7.373 -8.854 -4.103 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.636 -10.579 -3.945 1.00 0.00 H new ATOM 117 N PHE A 11 5.871 -7.562 -1.005 1.00 0.00 N ATOM 118 CA PHE A 11 5.491 -6.296 -0.389 1.00 0.00 C ATOM 119 C PHE A 11 3.980 -6.217 -0.195 1.00 0.00 C ATOM 120 O PHE A 11 3.212 -6.397 -1.139 1.00 0.00 O ATOM 121 CB PHE A 11 5.969 -5.124 -1.248 1.00 0.00 C ATOM 122 CG PHE A 11 7.435 -4.830 -1.100 1.00 0.00 C ATOM 123 CD1 PHE A 11 8.380 -5.614 -1.743 1.00 0.00 C ATOM 124 CD2 PHE A 11 7.868 -3.772 -0.318 1.00 0.00 C ATOM 125 CE1 PHE A 11 9.729 -5.347 -1.610 1.00 0.00 C ATOM 126 CE2 PHE A 11 9.216 -3.499 -0.182 1.00 0.00 C ATOM 127 CZ PHE A 11 10.148 -4.289 -0.827 1.00 0.00 C ATOM 0 H PHE A 11 5.699 -7.611 -2.009 1.00 0.00 H new ATOM 0 HA PHE A 11 5.968 -6.239 0.590 1.00 0.00 H new ATOM 0 HB2 PHE A 11 5.754 -5.340 -2.295 1.00 0.00 H new ATOM 0 HB3 PHE A 11 5.399 -4.233 -0.982 1.00 0.00 H new ATOM 0 HD1 PHE A 11 8.058 -6.443 -2.355 1.00 0.00 H new ATOM 0 HD2 PHE A 11 7.144 -3.153 0.191 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.455 -5.965 -2.118 1.00 0.00 H new ATOM 0 HE2 PHE A 11 9.541 -2.669 0.428 1.00 0.00 H new ATOM 0 HZ PHE A 11 11.202 -4.080 -0.719 1.00 0.00 H new ATOM 137 N GLY A 12 3.561 -5.947 1.037 1.00 0.00 N ATOM 138 CA GLY A 12 2.143 -5.849 1.334 1.00 0.00 C ATOM 139 C GLY A 12 1.776 -4.527 1.979 1.00 0.00 C ATOM 140 O GLY A 12 2.345 -4.149 3.004 1.00 0.00 O ATOM 0 H GLY A 12 4.178 -5.794 1.835 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.573 -5.971 0.413 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.856 -6.665 1.997 1.00 0.00 H new ATOM 144 N CYS A 13 0.823 -3.822 1.379 1.00 0.00 N ATOM 145 CA CYS A 13 0.381 -2.534 1.900 1.00 0.00 C ATOM 146 C CYS A 13 0.120 -2.615 3.401 1.00 0.00 C ATOM 147 O CYS A 13 -0.011 -3.703 3.961 1.00 0.00 O ATOM 148 CB CYS A 13 -0.885 -2.074 1.174 1.00 0.00 C ATOM 149 SG CYS A 13 -1.352 -0.347 1.516 1.00 0.00 S ATOM 0 H CYS A 13 0.342 -4.121 0.531 1.00 0.00 H new ATOM 0 HA CYS A 13 1.175 -1.808 1.726 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.739 -2.194 0.100 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.711 -2.726 1.458 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.635 0.255 0.399 1.00 0.00 H new ATOM 154 N SER A 14 0.044 -1.455 4.046 1.00 0.00 N ATOM 155 CA SER A 14 -0.198 -1.394 5.482 1.00 0.00 C ATOM 156 C SER A 14 -1.672 -1.127 5.774 1.00 0.00 C ATOM 157 O SER A 14 -2.249 -1.705 6.695 1.00 0.00 O ATOM 158 CB SER A 14 0.665 -0.305 6.121 1.00 0.00 C ATOM 159 OG SER A 14 0.503 0.933 5.450 1.00 0.00 O ATOM 0 H SER A 14 0.147 -0.545 3.596 1.00 0.00 H new ATOM 0 HA SER A 14 0.071 -2.359 5.911 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.394 -0.191 7.171 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.713 -0.603 6.092 1.00 0.00 H new ATOM 0 HG SER A 14 1.064 1.613 5.878 1.00 0.00 H new ATOM 165 N CYS A 15 -2.274 -0.247 4.982 1.00 0.00 N ATOM 166 CA CYS A 15 -3.681 0.099 5.154 1.00 0.00 C ATOM 167 C CYS A 15 -4.581 -1.059 4.737 1.00 0.00 C ATOM 168 O CYS A 15 -5.541 -1.395 5.432 1.00 0.00 O ATOM 169 CB CYS A 15 -4.024 1.346 4.338 1.00 0.00 C ATOM 170 SG CYS A 15 -3.339 2.879 5.009 1.00 0.00 S ATOM 0 H CYS A 15 -1.811 0.240 4.215 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.852 0.306 6.210 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.659 1.213 3.320 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.108 1.441 4.278 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.681 3.877 4.249 1.00 0.00 H new ATOM 176 N CYS A 16 -4.266 -1.666 3.598 1.00 0.00 N ATOM 177 CA CYS A 16 -5.047 -2.786 3.086 1.00 0.00 C ATOM 178 C CYS A 16 -4.243 -4.082 3.147 1.00 0.00 C ATOM 179 O CYS A 16 -3.124 -4.106 3.658 1.00 0.00 O ATOM 180 CB CYS A 16 -5.486 -2.513 1.646 1.00 0.00 C ATOM 181 SG CYS A 16 -4.108 -2.221 0.491 1.00 0.00 S ATOM 0 H CYS A 16 -3.475 -1.401 3.011 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.931 -2.897 3.713 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.072 -3.360 1.289 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.144 -1.644 1.637 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.289 -1.351 1.004 1.00 0.00 H new ATOM 186 N GLU A 17 -4.823 -5.157 2.622 1.00 0.00 N ATOM 187 CA GLU A 17 -4.161 -6.456 2.618 1.00 0.00 C ATOM 188 C GLU A 17 -3.682 -6.818 1.215 1.00 0.00 C ATOM 189 O GLU A 17 -3.575 -7.994 0.867 1.00 0.00 O ATOM 190 CB GLU A 17 -5.109 -7.538 3.140 1.00 0.00 C ATOM 191 CG GLU A 17 -5.420 -7.411 4.622 1.00 0.00 C ATOM 192 CD GLU A 17 -4.279 -7.889 5.500 1.00 0.00 C ATOM 193 OE1 GLU A 17 -3.463 -8.703 5.022 1.00 0.00 O ATOM 194 OE2 GLU A 17 -4.204 -7.447 6.666 1.00 0.00 O ATOM 0 H GLU A 17 -5.749 -5.154 2.194 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.294 -6.395 3.275 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.041 -7.495 2.577 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.668 -8.517 2.952 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.641 -6.369 4.855 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.317 -7.987 4.852 1.00 0.00 H new ATOM 201 N LYS A 18 -3.395 -5.799 0.413 1.00 0.00 N ATOM 202 CA LYS A 18 -2.927 -6.007 -0.952 1.00 0.00 C ATOM 203 C LYS A 18 -1.417 -6.220 -0.983 1.00 0.00 C ATOM 204 O LYS A 18 -0.741 -6.087 0.036 1.00 0.00 O ATOM 205 CB LYS A 18 -3.302 -4.811 -1.830 1.00 0.00 C ATOM 206 CG LYS A 18 -4.772 -4.771 -2.209 1.00 0.00 C ATOM 207 CD LYS A 18 -5.185 -3.393 -2.699 1.00 0.00 C ATOM 208 CE LYS A 18 -6.573 -3.415 -3.321 1.00 0.00 C ATOM 209 NZ LYS A 18 -6.575 -4.089 -4.649 1.00 0.00 N ATOM 0 H LYS A 18 -3.478 -4.819 0.685 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.411 -6.902 -1.343 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.046 -3.891 -1.305 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.702 -4.836 -2.739 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.968 -5.509 -2.987 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.379 -5.048 -1.347 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.170 -2.690 -1.866 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.462 -3.035 -3.432 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.263 -3.929 -2.652 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.938 -2.394 -3.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.480 -3.908 -5.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.796 -3.717 -5.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.451 -5.113 -4.519 1.00 0.00 H new ATOM 223 N ALA A 19 -0.894 -6.550 -2.160 1.00 0.00 N ATOM 224 CA ALA A 19 0.536 -6.778 -2.323 1.00 0.00 C ATOM 225 C ALA A 19 1.018 -6.288 -3.684 1.00 0.00 C ATOM 226 O ALA A 19 0.244 -6.214 -4.639 1.00 0.00 O ATOM 227 CB ALA A 19 0.859 -8.255 -2.148 1.00 0.00 C ATOM 0 H ALA A 19 -1.440 -6.665 -3.014 1.00 0.00 H new ATOM 0 HA ALA A 19 1.059 -6.209 -1.554 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.931 -8.410 -2.272 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.559 -8.577 -1.151 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.319 -8.837 -2.895 1.00 0.00 H new ATOM 233 N PHE A 20 2.301 -5.952 -3.767 1.00 0.00 N ATOM 234 CA PHE A 20 2.886 -5.466 -5.011 1.00 0.00 C ATOM 235 C PHE A 20 4.271 -6.067 -5.232 1.00 0.00 C ATOM 236 O PHE A 20 4.938 -6.481 -4.283 1.00 0.00 O ATOM 237 CB PHE A 20 2.977 -3.939 -4.995 1.00 0.00 C ATOM 238 CG PHE A 20 1.653 -3.262 -4.777 1.00 0.00 C ATOM 239 CD1 PHE A 20 1.021 -3.328 -3.546 1.00 0.00 C ATOM 240 CD2 PHE A 20 1.042 -2.560 -5.803 1.00 0.00 C ATOM 241 CE1 PHE A 20 -0.197 -2.707 -3.343 1.00 0.00 C ATOM 242 CE2 PHE A 20 -0.176 -1.936 -5.606 1.00 0.00 C ATOM 243 CZ PHE A 20 -0.795 -2.010 -4.373 1.00 0.00 C ATOM 0 H PHE A 20 2.956 -6.007 -2.987 1.00 0.00 H new ATOM 0 HA PHE A 20 2.239 -5.776 -5.832 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.667 -3.632 -4.209 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.399 -3.598 -5.940 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.485 -3.871 -2.736 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.523 -2.499 -6.768 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.680 -2.767 -2.379 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.642 -1.392 -6.414 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.746 -1.523 -4.215 1.00 0.00 H new ATOM 253 N SER A 21 4.697 -6.111 -6.490 1.00 0.00 N ATOM 254 CA SER A 21 6.001 -6.664 -6.837 1.00 0.00 C ATOM 255 C SER A 21 7.125 -5.809 -6.260 1.00 0.00 C ATOM 256 O SER A 21 7.992 -6.306 -5.542 1.00 0.00 O ATOM 257 CB SER A 21 6.148 -6.764 -8.356 1.00 0.00 C ATOM 258 OG SER A 21 7.416 -7.287 -8.713 1.00 0.00 O ATOM 0 H SER A 21 4.158 -5.770 -7.286 1.00 0.00 H new ATOM 0 HA SER A 21 6.071 -7.663 -6.406 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.362 -7.402 -8.759 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.019 -5.778 -8.803 1.00 0.00 H new ATOM 0 HG SER A 21 7.484 -7.342 -9.689 1.00 0.00 H new ATOM 264 N SER A 22 7.102 -4.519 -6.580 1.00 0.00 N ATOM 265 CA SER A 22 8.121 -3.594 -6.098 1.00 0.00 C ATOM 266 C SER A 22 7.504 -2.526 -5.200 1.00 0.00 C ATOM 267 O SER A 22 6.316 -2.219 -5.306 1.00 0.00 O ATOM 268 CB SER A 22 8.840 -2.934 -7.276 1.00 0.00 C ATOM 269 OG SER A 22 9.593 -1.811 -6.850 1.00 0.00 O ATOM 0 H SER A 22 6.389 -4.091 -7.171 1.00 0.00 H new ATOM 0 HA SER A 22 8.844 -4.162 -5.513 1.00 0.00 H new ATOM 0 HB2 SER A 22 9.500 -3.658 -7.755 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.110 -2.624 -8.024 1.00 0.00 H new ATOM 0 HG SER A 22 10.044 -1.408 -7.621 1.00 0.00 H new ATOM 275 N LYS A 23 8.319 -1.962 -4.316 1.00 0.00 N ATOM 276 CA LYS A 23 7.857 -0.927 -3.400 1.00 0.00 C ATOM 277 C LYS A 23 7.336 0.285 -4.166 1.00 0.00 C ATOM 278 O LYS A 23 6.226 0.757 -3.920 1.00 0.00 O ATOM 279 CB LYS A 23 8.990 -0.502 -2.462 1.00 0.00 C ATOM 280 CG LYS A 23 8.596 0.595 -1.489 1.00 0.00 C ATOM 281 CD LYS A 23 9.804 1.144 -0.748 1.00 0.00 C ATOM 282 CE LYS A 23 10.076 0.364 0.529 1.00 0.00 C ATOM 283 NZ LYS A 23 9.016 0.588 1.552 1.00 0.00 N ATOM 0 H LYS A 23 9.304 -2.205 -4.215 1.00 0.00 H new ATOM 0 HA LYS A 23 7.040 -1.340 -2.808 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.329 -1.371 -1.898 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.835 -0.160 -3.059 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.102 1.402 -2.030 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.875 0.204 -0.771 1.00 0.00 H new ATOM 0 HD2 LYS A 23 10.680 1.101 -1.395 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.638 2.194 -0.506 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.139 -0.699 0.299 1.00 0.00 H new ATOM 0 HE3 LYS A 23 11.043 0.660 0.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.393 0.368 2.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.711 1.582 1.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.204 -0.029 1.351 1.00 0.00 H new ATOM 297 N SER A 24 8.144 0.784 -5.095 1.00 0.00 N ATOM 298 CA SER A 24 7.766 1.943 -5.896 1.00 0.00 C ATOM 299 C SER A 24 6.275 1.915 -6.220 1.00 0.00 C ATOM 300 O SER A 24 5.566 2.901 -6.015 1.00 0.00 O ATOM 301 CB SER A 24 8.580 1.983 -7.190 1.00 0.00 C ATOM 302 OG SER A 24 8.727 3.312 -7.660 1.00 0.00 O ATOM 0 H SER A 24 9.065 0.404 -5.312 1.00 0.00 H new ATOM 0 HA SER A 24 7.978 2.841 -5.315 1.00 0.00 H new ATOM 0 HB2 SER A 24 9.563 1.544 -7.019 1.00 0.00 H new ATOM 0 HB3 SER A 24 8.089 1.377 -7.951 1.00 0.00 H new ATOM 0 HG SER A 24 9.253 3.310 -8.487 1.00 0.00 H new ATOM 308 N TYR A 25 5.807 0.780 -6.727 1.00 0.00 N ATOM 309 CA TYR A 25 4.402 0.624 -7.082 1.00 0.00 C ATOM 310 C TYR A 25 3.514 0.706 -5.844 1.00 0.00 C ATOM 311 O TYR A 25 2.532 1.449 -5.817 1.00 0.00 O ATOM 312 CB TYR A 25 4.180 -0.712 -7.794 1.00 0.00 C ATOM 313 CG TYR A 25 4.625 -0.709 -9.239 1.00 0.00 C ATOM 314 CD1 TYR A 25 3.868 -0.078 -10.218 1.00 0.00 C ATOM 315 CD2 TYR A 25 5.803 -1.337 -9.625 1.00 0.00 C ATOM 316 CE1 TYR A 25 4.271 -0.073 -11.540 1.00 0.00 C ATOM 317 CE2 TYR A 25 6.214 -1.336 -10.944 1.00 0.00 C ATOM 318 CZ TYR A 25 5.445 -0.703 -11.898 1.00 0.00 C ATOM 319 OH TYR A 25 5.850 -0.701 -13.213 1.00 0.00 O ATOM 0 H TYR A 25 6.380 -0.045 -6.901 1.00 0.00 H new ATOM 0 HA TYR A 25 4.132 1.437 -7.755 1.00 0.00 H new ATOM 0 HB2 TYR A 25 4.719 -1.494 -7.258 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.121 -0.967 -7.749 1.00 0.00 H new ATOM 0 HD1 TYR A 25 2.949 0.417 -9.941 1.00 0.00 H new ATOM 0 HD2 TYR A 25 6.408 -1.834 -8.881 1.00 0.00 H new ATOM 0 HE1 TYR A 25 3.670 0.421 -12.289 1.00 0.00 H new ATOM 0 HE2 TYR A 25 7.133 -1.828 -11.227 1.00 0.00 H new ATOM 0 HH TYR A 25 6.697 -1.187 -13.295 1.00 0.00 H new ATOM 329 N LEU A 26 3.868 -0.062 -4.819 1.00 0.00 N ATOM 330 CA LEU A 26 3.105 -0.077 -3.575 1.00 0.00 C ATOM 331 C LEU A 26 2.926 1.336 -3.029 1.00 0.00 C ATOM 332 O LEU A 26 1.853 1.694 -2.542 1.00 0.00 O ATOM 333 CB LEU A 26 3.805 -0.953 -2.535 1.00 0.00 C ATOM 334 CG LEU A 26 3.329 -0.791 -1.091 1.00 0.00 C ATOM 335 CD1 LEU A 26 1.872 -1.208 -0.960 1.00 0.00 C ATOM 336 CD2 LEU A 26 4.204 -1.602 -0.147 1.00 0.00 C ATOM 0 H LEU A 26 4.678 -0.682 -4.825 1.00 0.00 H new ATOM 0 HA LEU A 26 2.120 -0.492 -3.787 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.678 -1.996 -2.823 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.873 -0.740 -2.570 1.00 0.00 H new ATOM 0 HG LEU A 26 3.411 0.261 -0.817 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.550 -1.086 0.074 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.256 -0.585 -1.608 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.765 -2.252 -1.253 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.851 -1.475 0.876 1.00 0.00 H new ATOM 0 HD22 LEU A 26 4.154 -2.656 -0.420 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.235 -1.257 -0.220 1.00 0.00 H new ATOM 348 N LEU A 27 3.983 2.136 -3.116 1.00 0.00 N ATOM 349 CA LEU A 27 3.943 3.512 -2.632 1.00 0.00 C ATOM 350 C LEU A 27 2.889 4.322 -3.381 1.00 0.00 C ATOM 351 O LEU A 27 2.028 4.956 -2.770 1.00 0.00 O ATOM 352 CB LEU A 27 5.315 4.170 -2.791 1.00 0.00 C ATOM 353 CG LEU A 27 6.440 3.591 -1.932 1.00 0.00 C ATOM 354 CD1 LEU A 27 7.796 4.030 -2.463 1.00 0.00 C ATOM 355 CD2 LEU A 27 6.272 4.011 -0.479 1.00 0.00 C ATOM 0 H LEU A 27 4.878 1.856 -3.517 1.00 0.00 H new ATOM 0 HA LEU A 27 3.677 3.491 -1.575 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.611 4.099 -3.838 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.216 5.230 -2.559 1.00 0.00 H new ATOM 0 HG LEU A 27 6.388 2.503 -1.983 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.585 3.609 -1.840 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.917 3.678 -3.488 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.860 5.118 -2.443 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.081 3.590 0.117 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.298 5.098 -0.409 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.316 3.646 -0.103 1.00 0.00 H new ATOM 367 N VAL A 28 2.960 4.293 -4.708 1.00 0.00 N ATOM 368 CA VAL A 28 2.010 5.021 -5.541 1.00 0.00 C ATOM 369 C VAL A 28 0.575 4.628 -5.209 1.00 0.00 C ATOM 370 O VAL A 28 -0.311 5.480 -5.133 1.00 0.00 O ATOM 371 CB VAL A 28 2.268 4.769 -7.038 1.00 0.00 C ATOM 372 CG1 VAL A 28 1.247 5.510 -7.888 1.00 0.00 C ATOM 373 CG2 VAL A 28 3.684 5.179 -7.412 1.00 0.00 C ATOM 0 H VAL A 28 3.666 3.773 -5.229 1.00 0.00 H new ATOM 0 HA VAL A 28 2.151 6.081 -5.330 1.00 0.00 H new ATOM 0 HB VAL A 28 2.161 3.702 -7.232 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.445 5.320 -8.943 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.245 5.162 -7.639 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.319 6.580 -7.692 1.00 0.00 H new ATOM 0 HG21 VAL A 28 3.848 4.994 -8.474 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.823 6.240 -7.203 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.397 4.598 -6.828 1.00 0.00 H new ATOM 383 N HIS A 29 0.352 3.333 -5.013 1.00 0.00 N ATOM 384 CA HIS A 29 -0.976 2.826 -4.689 1.00 0.00 C ATOM 385 C HIS A 29 -1.513 3.482 -3.420 1.00 0.00 C ATOM 386 O HIS A 29 -2.652 3.946 -3.385 1.00 0.00 O ATOM 387 CB HIS A 29 -0.937 1.307 -4.514 1.00 0.00 C ATOM 388 CG HIS A 29 -2.002 0.782 -3.602 1.00 0.00 C ATOM 389 ND1 HIS A 29 -3.300 0.556 -4.010 1.00 0.00 N ATOM 390 CD2 HIS A 29 -1.956 0.436 -2.294 1.00 0.00 C ATOM 391 CE1 HIS A 29 -4.006 0.095 -2.993 1.00 0.00 C ATOM 392 NE2 HIS A 29 -3.213 0.012 -1.940 1.00 0.00 N ATOM 0 H HIS A 29 1.074 2.615 -5.073 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.643 3.072 -5.515 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -1.041 0.834 -5.491 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.039 1.019 -4.123 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.091 0.484 -1.649 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -5.053 -0.169 -3.018 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -3.490 -0.314 -1.014 1.00 0.00 H new ATOM 400 N GLN A 30 -0.685 3.515 -2.381 1.00 0.00 N ATOM 401 CA GLN A 30 -1.078 4.113 -1.110 1.00 0.00 C ATOM 402 C GLN A 30 -1.774 5.452 -1.331 1.00 0.00 C ATOM 403 O GLN A 30 -2.743 5.777 -0.646 1.00 0.00 O ATOM 404 CB GLN A 30 0.146 4.303 -0.212 1.00 0.00 C ATOM 405 CG GLN A 30 0.442 3.104 0.674 1.00 0.00 C ATOM 406 CD GLN A 30 1.918 2.962 0.989 1.00 0.00 C ATOM 407 OE1 GLN A 30 2.508 3.816 1.652 1.00 0.00 O ATOM 408 NE2 GLN A 30 2.523 1.879 0.516 1.00 0.00 N ATOM 0 H GLN A 30 0.262 3.135 -2.394 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.778 3.437 -0.620 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.016 4.507 -0.836 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.008 5.180 0.417 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.117 3.198 1.605 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.091 2.197 0.181 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.995 1.197 -0.029 1.00 0.00 H new ATOM 0 HE22 GLN A 30 3.515 1.729 0.697 1.00 0.00 H new ATOM 417 N GLN A 31 -1.274 6.222 -2.291 1.00 0.00 N ATOM 418 CA GLN A 31 -1.848 7.526 -2.600 1.00 0.00 C ATOM 419 C GLN A 31 -3.372 7.469 -2.576 1.00 0.00 C ATOM 420 O GLN A 31 -4.030 8.376 -2.064 1.00 0.00 O ATOM 421 CB GLN A 31 -1.366 8.008 -3.970 1.00 0.00 C ATOM 422 CG GLN A 31 0.132 8.256 -4.035 1.00 0.00 C ATOM 423 CD GLN A 31 0.503 9.328 -5.040 1.00 0.00 C ATOM 424 OE1 GLN A 31 0.538 10.516 -4.714 1.00 0.00 O ATOM 425 NE2 GLN A 31 0.784 8.915 -6.270 1.00 0.00 N ATOM 0 H GLN A 31 -0.473 5.966 -2.868 1.00 0.00 H new ATOM 0 HA GLN A 31 -1.516 8.231 -1.837 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.636 7.267 -4.722 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -1.890 8.929 -4.227 1.00 0.00 H new ATOM 0 HG2 GLN A 31 0.491 8.549 -3.048 1.00 0.00 H new ATOM 0 HG3 GLN A 31 0.639 7.327 -4.296 1.00 0.00 H new ATOM 0 HE21 GLN A 31 0.743 7.921 -6.496 1.00 0.00 H new ATOM 0 HE22 GLN A 31 1.041 9.591 -6.989 1.00 0.00 H new ATOM 434 N THR A 32 -3.929 6.398 -3.133 1.00 0.00 N ATOM 435 CA THR A 32 -5.375 6.224 -3.177 1.00 0.00 C ATOM 436 C THR A 32 -5.990 6.385 -1.791 1.00 0.00 C ATOM 437 O THR A 32 -7.054 6.987 -1.640 1.00 0.00 O ATOM 438 CB THR A 32 -5.757 4.841 -3.738 1.00 0.00 C ATOM 439 OG1 THR A 32 -5.228 3.809 -2.899 1.00 0.00 O ATOM 440 CG2 THR A 32 -5.232 4.668 -5.155 1.00 0.00 C ATOM 0 H THR A 32 -3.400 5.638 -3.560 1.00 0.00 H new ATOM 0 HA THR A 32 -5.767 6.997 -3.838 1.00 0.00 H new ATOM 0 HB THR A 32 -6.844 4.770 -3.759 1.00 0.00 H new ATOM 0 HG1 THR A 32 -4.269 3.957 -2.764 1.00 0.00 H new ATOM 0 HG21 THR A 32 -5.514 3.684 -5.530 1.00 0.00 H new ATOM 0 HG22 THR A 32 -5.659 5.438 -5.798 1.00 0.00 H new ATOM 0 HG23 THR A 32 -4.146 4.758 -5.154 1.00 0.00 H new ATOM 448 N HIS A 33 -5.315 5.845 -0.782 1.00 0.00 N ATOM 449 CA HIS A 33 -5.795 5.930 0.592 1.00 0.00 C ATOM 450 C HIS A 33 -5.914 7.385 1.037 1.00 0.00 C ATOM 451 O HIS A 33 -6.865 7.759 1.723 1.00 0.00 O ATOM 452 CB HIS A 33 -4.856 5.173 1.531 1.00 0.00 C ATOM 453 CG HIS A 33 -5.051 3.689 1.505 1.00 0.00 C ATOM 454 ND1 HIS A 33 -6.258 3.083 1.785 1.00 0.00 N ATOM 455 CD2 HIS A 33 -4.185 2.686 1.228 1.00 0.00 C ATOM 456 CE1 HIS A 33 -6.125 1.773 1.683 1.00 0.00 C ATOM 457 NE2 HIS A 33 -4.876 1.506 1.346 1.00 0.00 N ATOM 0 H HIS A 33 -4.433 5.344 -0.890 1.00 0.00 H new ATOM 0 HA HIS A 33 -6.784 5.473 0.634 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.825 5.400 1.261 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -5.006 5.533 2.549 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.144 2.794 0.963 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.905 1.044 1.847 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -4.488 0.574 1.198 1.00 0.00 H new