USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 196 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 12 CYS SG : rot 30:sc= -1.34 USER MOD Set 1.2: A 15 CYS SG : rot -139:sc= -1.06 USER MOD Set 1.3: A 28 HIS : no HE2:sc= -3.68! C(o=-12!,f=-19!) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -6.27! C(o=-12!,f=-19!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.111 X(o=-0.11,f=-0.11) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -3.16! K(o=-3.2!,f=-2.5) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.119 X(o=-0.12,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 107 N PHE A 10 -8.212 -5.935 -1.316 1.00 0.00 N ATOM 108 CA PHE A 10 -7.140 -5.096 -1.838 1.00 0.00 C ATOM 109 C PHE A 10 -5.780 -5.580 -1.344 1.00 0.00 C ATOM 110 O PHE A 10 -5.481 -5.518 -0.150 1.00 0.00 O ATOM 111 CB PHE A 10 -7.356 -3.639 -1.425 1.00 0.00 C ATOM 112 CG PHE A 10 -8.363 -2.918 -2.274 1.00 0.00 C ATOM 113 CD1 PHE A 10 -9.711 -2.954 -1.955 1.00 0.00 C ATOM 114 CD2 PHE A 10 -7.962 -2.203 -3.391 1.00 0.00 C ATOM 115 CE1 PHE A 10 -10.640 -2.292 -2.736 1.00 0.00 C ATOM 116 CE2 PHE A 10 -8.886 -1.538 -4.175 1.00 0.00 C ATOM 117 CZ PHE A 10 -10.227 -1.582 -3.846 1.00 0.00 C ATOM 0 HA PHE A 10 -7.157 -5.164 -2.926 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.681 -3.609 -0.385 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.404 -3.110 -1.477 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -10.040 -3.505 -1.086 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.915 -2.165 -3.652 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -11.688 -2.330 -2.478 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -8.560 -0.985 -5.043 1.00 0.00 H new ATOM 0 HZ PHE A 10 -10.951 -1.062 -4.456 1.00 0.00 H new ATOM 127 N THR A 11 -4.958 -6.064 -2.270 1.00 0.00 N ATOM 128 CA THR A 11 -3.631 -6.561 -1.930 1.00 0.00 C ATOM 129 C THR A 11 -2.585 -5.458 -2.044 1.00 0.00 C ATOM 130 O THR A 11 -2.709 -4.553 -2.870 1.00 0.00 O ATOM 131 CB THR A 11 -3.221 -7.737 -2.837 1.00 0.00 C ATOM 132 OG1 THR A 11 -4.336 -8.614 -3.034 1.00 0.00 O ATOM 133 CG2 THR A 11 -2.061 -8.510 -2.229 1.00 0.00 C ATOM 0 H THR A 11 -5.189 -6.122 -3.262 1.00 0.00 H new ATOM 0 HA THR A 11 -3.679 -6.908 -0.898 1.00 0.00 H new ATOM 0 HB THR A 11 -2.903 -7.333 -3.798 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.069 -9.358 -3.613 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.789 -9.335 -2.887 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.205 -7.846 -2.107 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.356 -8.904 -1.256 1.00 0.00 H new ATOM 141 N CYS A 12 -1.553 -5.539 -1.211 1.00 0.00 N ATOM 142 CA CYS A 12 -0.484 -4.548 -1.218 1.00 0.00 C ATOM 143 C CYS A 12 0.747 -5.080 -1.947 1.00 0.00 C ATOM 144 O CYS A 12 1.320 -6.096 -1.557 1.00 0.00 O ATOM 145 CB CYS A 12 -0.112 -4.157 0.214 1.00 0.00 C ATOM 146 SG CYS A 12 1.030 -2.742 0.326 1.00 0.00 S ATOM 0 H CYS A 12 -1.434 -6.282 -0.522 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.845 -3.666 -1.747 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.023 -3.919 0.763 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.342 -5.016 0.708 1.00 0.00 H new ATOM 0 HG CYS A 12 0.841 -1.950 -0.687 1.00 0.00 H new ATOM 151 N GLU A 13 1.146 -4.385 -3.008 1.00 0.00 N ATOM 152 CA GLU A 13 2.308 -4.788 -3.791 1.00 0.00 C ATOM 153 C GLU A 13 3.596 -4.259 -3.167 1.00 0.00 C ATOM 154 O GLU A 13 4.571 -3.985 -3.866 1.00 0.00 O ATOM 155 CB GLU A 13 2.181 -4.283 -5.230 1.00 0.00 C ATOM 156 CG GLU A 13 2.234 -2.769 -5.350 1.00 0.00 C ATOM 157 CD GLU A 13 2.281 -2.300 -6.792 1.00 0.00 C ATOM 158 OE1 GLU A 13 3.142 -2.796 -7.548 1.00 0.00 O ATOM 159 OE2 GLU A 13 1.457 -1.438 -7.163 1.00 0.00 O ATOM 0 H GLU A 13 0.682 -3.541 -3.344 1.00 0.00 H new ATOM 0 HA GLU A 13 2.349 -5.877 -3.797 1.00 0.00 H new ATOM 0 HB2 GLU A 13 2.982 -4.715 -5.830 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.240 -4.640 -5.650 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.361 -2.338 -4.860 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.112 -2.397 -4.822 1.00 0.00 H new ATOM 166 N TYR A 14 3.591 -4.118 -1.846 1.00 0.00 N ATOM 167 CA TYR A 14 4.757 -3.619 -1.126 1.00 0.00 C ATOM 168 C TYR A 14 5.179 -4.594 -0.031 1.00 0.00 C ATOM 169 O TYR A 14 6.370 -4.813 0.196 1.00 0.00 O ATOM 170 CB TYR A 14 4.458 -2.248 -0.517 1.00 0.00 C ATOM 171 CG TYR A 14 4.184 -1.175 -1.546 1.00 0.00 C ATOM 172 CD1 TYR A 14 3.013 -1.182 -2.292 1.00 0.00 C ATOM 173 CD2 TYR A 14 5.098 -0.152 -1.771 1.00 0.00 C ATOM 174 CE1 TYR A 14 2.759 -0.203 -3.233 1.00 0.00 C ATOM 175 CE2 TYR A 14 4.852 0.831 -2.709 1.00 0.00 C ATOM 176 CZ TYR A 14 3.682 0.801 -3.438 1.00 0.00 C ATOM 177 OH TYR A 14 3.433 1.779 -4.374 1.00 0.00 O ATOM 0 H TYR A 14 2.793 -4.342 -1.252 1.00 0.00 H new ATOM 0 HA TYR A 14 5.578 -3.522 -1.837 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.596 -2.334 0.144 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.303 -1.941 0.099 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.288 -1.967 -2.134 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.016 -0.126 -1.203 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.843 -0.224 -3.805 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.572 1.619 -2.871 1.00 0.00 H new ATOM 0 HH TYR A 14 4.182 2.411 -4.394 1.00 0.00 H new ATOM 187 N CYS A 15 4.195 -5.177 0.644 1.00 0.00 N ATOM 188 CA CYS A 15 4.462 -6.129 1.716 1.00 0.00 C ATOM 189 C CYS A 15 3.566 -7.358 1.587 1.00 0.00 C ATOM 190 O CYS A 15 3.492 -8.182 2.497 1.00 0.00 O ATOM 191 CB CYS A 15 4.247 -5.468 3.079 1.00 0.00 C ATOM 192 SG CYS A 15 2.574 -4.790 3.321 1.00 0.00 S ATOM 0 H CYS A 15 3.205 -5.007 0.468 1.00 0.00 H new ATOM 0 HA CYS A 15 5.501 -6.448 1.635 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.447 -6.200 3.861 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.974 -4.665 3.200 1.00 0.00 H new ATOM 0 HG CYS A 15 2.654 -3.641 3.924 1.00 0.00 H new ATOM 197 N ASN A 16 2.888 -7.473 0.450 1.00 0.00 N ATOM 198 CA ASN A 16 1.996 -8.600 0.202 1.00 0.00 C ATOM 199 C ASN A 16 0.907 -8.677 1.268 1.00 0.00 C ATOM 200 O ASN A 16 0.467 -9.764 1.643 1.00 0.00 O ATOM 201 CB ASN A 16 2.790 -9.908 0.172 1.00 0.00 C ATOM 202 CG ASN A 16 4.143 -9.747 -0.494 1.00 0.00 C ATOM 203 OD1 ASN A 16 5.174 -10.109 0.075 1.00 0.00 O ATOM 204 ND2 ASN A 16 4.146 -9.203 -1.705 1.00 0.00 N ATOM 0 H ASN A 16 2.939 -6.800 -0.314 1.00 0.00 H new ATOM 0 HA ASN A 16 1.520 -8.449 -0.767 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.930 -10.268 1.191 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.215 -10.667 -0.358 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.027 -9.070 -2.202 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.268 -8.918 -2.138 1.00 0.00 H new ATOM 211 N LYS A 17 0.477 -7.517 1.751 1.00 0.00 N ATOM 212 CA LYS A 17 -0.562 -7.451 2.772 1.00 0.00 C ATOM 213 C LYS A 17 -1.912 -7.102 2.153 1.00 0.00 C ATOM 214 O LYS A 17 -2.004 -6.227 1.292 1.00 0.00 O ATOM 215 CB LYS A 17 -0.194 -6.415 3.837 1.00 0.00 C ATOM 216 CG LYS A 17 -1.316 -6.130 4.820 1.00 0.00 C ATOM 217 CD LYS A 17 -0.918 -5.060 5.824 1.00 0.00 C ATOM 218 CE LYS A 17 -0.267 -5.668 7.057 1.00 0.00 C ATOM 219 NZ LYS A 17 0.194 -4.623 8.013 1.00 0.00 N ATOM 0 H LYS A 17 0.832 -6.609 1.452 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.640 -8.432 3.240 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.679 -6.766 4.387 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.091 -5.485 3.345 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.204 -5.808 4.277 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.580 -7.046 5.348 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.228 -4.358 5.355 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.799 -4.491 6.120 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.978 -6.328 7.555 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.581 -6.283 6.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.632 -5.078 8.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.891 -4.009 7.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.619 -4.052 8.322 1.00 0.00 H new ATOM 233 N VAL A 18 -2.958 -7.791 2.598 1.00 0.00 N ATOM 234 CA VAL A 18 -4.303 -7.552 2.090 1.00 0.00 C ATOM 235 C VAL A 18 -5.121 -6.720 3.071 1.00 0.00 C ATOM 236 O VAL A 18 -4.757 -6.582 4.239 1.00 0.00 O ATOM 237 CB VAL A 18 -5.042 -8.875 1.814 1.00 0.00 C ATOM 238 CG1 VAL A 18 -4.772 -9.353 0.396 1.00 0.00 C ATOM 239 CG2 VAL A 18 -4.635 -9.933 2.829 1.00 0.00 C ATOM 0 H VAL A 18 -2.899 -8.519 3.310 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.195 -7.003 1.155 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.113 -8.700 1.914 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.303 -10.289 0.220 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.118 -8.601 -0.313 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.702 -9.512 0.263 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.166 -10.861 2.620 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.561 -10.107 2.763 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.886 -9.590 3.833 1.00 0.00 H new ATOM 249 N PHE A 19 -6.230 -6.168 2.588 1.00 0.00 N ATOM 250 CA PHE A 19 -7.101 -5.348 3.422 1.00 0.00 C ATOM 251 C PHE A 19 -8.567 -5.582 3.072 1.00 0.00 C ATOM 252 O PHE A 19 -8.885 -6.320 2.140 1.00 0.00 O ATOM 253 CB PHE A 19 -6.755 -3.866 3.256 1.00 0.00 C ATOM 254 CG PHE A 19 -5.321 -3.546 3.567 1.00 0.00 C ATOM 255 CD1 PHE A 19 -4.300 -4.037 2.770 1.00 0.00 C ATOM 256 CD2 PHE A 19 -4.995 -2.755 4.657 1.00 0.00 C ATOM 257 CE1 PHE A 19 -2.979 -3.744 3.055 1.00 0.00 C ATOM 258 CE2 PHE A 19 -3.676 -2.459 4.946 1.00 0.00 C ATOM 259 CZ PHE A 19 -2.667 -2.953 4.144 1.00 0.00 C ATOM 0 H PHE A 19 -6.546 -6.274 1.624 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.944 -5.636 4.461 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.972 -3.563 2.232 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.400 -3.276 3.907 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.538 -4.655 1.917 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.780 -2.365 5.288 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.192 -4.133 2.427 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.435 -1.842 5.799 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.636 -2.722 4.367 1.00 0.00 H new ATOM 269 N LYS A 20 -9.458 -4.949 3.828 1.00 0.00 N ATOM 270 CA LYS A 20 -10.891 -5.087 3.599 1.00 0.00 C ATOM 271 C LYS A 20 -11.408 -3.970 2.697 1.00 0.00 C ATOM 272 O LYS A 20 -12.145 -4.220 1.743 1.00 0.00 O ATOM 273 CB LYS A 20 -11.645 -5.070 4.931 1.00 0.00 C ATOM 274 CG LYS A 20 -11.246 -6.196 5.869 1.00 0.00 C ATOM 275 CD LYS A 20 -11.962 -7.491 5.524 1.00 0.00 C ATOM 276 CE LYS A 20 -11.731 -8.556 6.585 1.00 0.00 C ATOM 277 NZ LYS A 20 -12.620 -9.735 6.390 1.00 0.00 N ATOM 0 H LYS A 20 -9.212 -4.335 4.605 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.064 -6.042 3.102 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -11.469 -4.115 5.427 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -12.715 -5.134 4.734 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.168 -6.350 5.816 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -11.477 -5.914 6.896 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -13.031 -7.301 5.424 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -11.611 -7.856 4.559 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -10.690 -8.877 6.556 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.906 -8.129 7.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.432 -10.438 7.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.614 -9.433 6.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -12.436 -10.158 5.458 1.00 0.00 H new ATOM 291 N PHE A 21 -11.016 -2.738 3.005 1.00 0.00 N ATOM 292 CA PHE A 21 -11.440 -1.583 2.221 1.00 0.00 C ATOM 293 C PHE A 21 -10.274 -1.014 1.419 1.00 0.00 C ATOM 294 O PHE A 21 -9.109 -1.246 1.743 1.00 0.00 O ATOM 295 CB PHE A 21 -12.019 -0.503 3.138 1.00 0.00 C ATOM 296 CG PHE A 21 -13.160 -0.986 3.987 1.00 0.00 C ATOM 297 CD1 PHE A 21 -12.933 -1.840 5.054 1.00 0.00 C ATOM 298 CD2 PHE A 21 -14.459 -0.587 3.717 1.00 0.00 C ATOM 299 CE1 PHE A 21 -13.981 -2.286 5.838 1.00 0.00 C ATOM 300 CE2 PHE A 21 -15.510 -1.029 4.497 1.00 0.00 C ATOM 301 CZ PHE A 21 -15.271 -1.881 5.558 1.00 0.00 C ATOM 0 H PHE A 21 -10.406 -2.514 3.791 1.00 0.00 H new ATOM 0 HA PHE A 21 -12.212 -1.910 1.524 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -11.228 -0.126 3.787 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -12.359 0.335 2.530 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -11.926 -2.161 5.276 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -14.652 0.077 2.887 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -13.791 -2.950 6.668 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -16.518 -0.709 4.278 1.00 0.00 H new ATOM 0 HZ PHE A 21 -16.092 -2.230 6.167 1.00 0.00 H new ATOM 311 N LYS A 22 -10.595 -0.266 0.369 1.00 0.00 N ATOM 312 CA LYS A 22 -9.577 0.339 -0.482 1.00 0.00 C ATOM 313 C LYS A 22 -8.752 1.358 0.298 1.00 0.00 C ATOM 314 O LYS A 22 -7.545 1.191 0.473 1.00 0.00 O ATOM 315 CB LYS A 22 -10.228 1.012 -1.692 1.00 0.00 C ATOM 316 CG LYS A 22 -9.258 1.831 -2.527 1.00 0.00 C ATOM 317 CD LYS A 22 -9.988 2.698 -3.539 1.00 0.00 C ATOM 318 CE LYS A 22 -9.069 3.752 -4.136 1.00 0.00 C ATOM 319 NZ LYS A 22 -9.058 5.002 -3.326 1.00 0.00 N ATOM 0 H LYS A 22 -11.554 -0.064 0.086 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.912 -0.452 -0.829 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.681 0.247 -2.323 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -11.034 1.660 -1.347 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.656 2.462 -1.873 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.571 1.164 -3.047 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -10.389 2.071 -4.335 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -10.837 3.184 -3.058 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.056 3.354 -4.204 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.390 3.981 -5.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.420 5.695 -3.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.020 5.396 -3.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.727 4.789 -2.363 1.00 0.00 H new ATOM 333 N HIS A 23 -9.412 2.413 0.766 1.00 0.00 N ATOM 334 CA HIS A 23 -8.739 3.458 1.529 1.00 0.00 C ATOM 335 C HIS A 23 -7.768 2.854 2.538 1.00 0.00 C ATOM 336 O HIS A 23 -6.641 3.327 2.690 1.00 0.00 O ATOM 337 CB HIS A 23 -9.765 4.332 2.251 1.00 0.00 C ATOM 338 CG HIS A 23 -10.832 3.549 2.951 1.00 0.00 C ATOM 339 ND1 HIS A 23 -12.074 3.308 2.400 1.00 0.00 N ATOM 340 CD2 HIS A 23 -10.838 2.948 4.164 1.00 0.00 C ATOM 341 CE1 HIS A 23 -12.797 2.595 3.245 1.00 0.00 C ATOM 342 NE2 HIS A 23 -12.070 2.363 4.323 1.00 0.00 N ATOM 0 H HIS A 23 -10.411 2.567 0.630 1.00 0.00 H new ATOM 0 HA HIS A 23 -8.173 4.076 0.832 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -9.249 4.958 2.979 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -10.232 5.002 1.529 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -10.025 2.932 4.875 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -13.810 2.259 3.082 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -12.374 1.835 5.141 1.00 0.00 H new ATOM 350 N SER A 24 -8.212 1.808 3.227 1.00 0.00 N ATOM 351 CA SER A 24 -7.384 1.142 4.225 1.00 0.00 C ATOM 352 C SER A 24 -5.966 0.931 3.702 1.00 0.00 C ATOM 353 O SER A 24 -4.990 1.320 4.345 1.00 0.00 O ATOM 354 CB SER A 24 -8.000 -0.202 4.616 1.00 0.00 C ATOM 355 OG SER A 24 -8.889 -0.057 5.710 1.00 0.00 O ATOM 0 H SER A 24 -9.141 1.403 3.112 1.00 0.00 H new ATOM 0 HA SER A 24 -7.337 1.782 5.106 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.533 -0.623 3.764 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.209 -0.906 4.877 1.00 0.00 H new ATOM 0 HG SER A 24 -9.271 -0.930 5.939 1.00 0.00 H new ATOM 361 N LEU A 25 -5.861 0.313 2.531 1.00 0.00 N ATOM 362 CA LEU A 25 -4.563 0.049 1.919 1.00 0.00 C ATOM 363 C LEU A 25 -3.848 1.352 1.577 1.00 0.00 C ATOM 364 O LEU A 25 -2.701 1.563 1.970 1.00 0.00 O ATOM 365 CB LEU A 25 -4.735 -0.799 0.657 1.00 0.00 C ATOM 366 CG LEU A 25 -3.543 -0.826 -0.301 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.359 -1.531 0.341 1.00 0.00 C ATOM 368 CD2 LEU A 25 -3.926 -1.503 -1.609 1.00 0.00 C ATOM 0 H LEU A 25 -6.659 -0.015 1.986 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.954 -0.500 2.638 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.956 -1.823 0.959 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.605 -0.432 0.112 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.252 0.202 -0.519 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.520 -1.541 -0.355 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.070 -1.003 1.250 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.636 -2.555 0.589 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.066 -1.513 -2.279 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.243 -2.527 -1.410 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.744 -0.955 -2.077 1.00 0.00 H new ATOM 380 N GLN A 26 -4.534 2.223 0.843 1.00 0.00 N ATOM 381 CA GLN A 26 -3.964 3.506 0.450 1.00 0.00 C ATOM 382 C GLN A 26 -3.298 4.193 1.637 1.00 0.00 C ATOM 383 O GLN A 26 -2.187 4.710 1.524 1.00 0.00 O ATOM 384 CB GLN A 26 -5.048 4.411 -0.136 1.00 0.00 C ATOM 385 CG GLN A 26 -5.619 3.905 -1.451 1.00 0.00 C ATOM 386 CD GLN A 26 -4.564 3.768 -2.531 1.00 0.00 C ATOM 387 OE1 GLN A 26 -3.964 4.756 -2.957 1.00 0.00 O ATOM 388 NE2 GLN A 26 -4.333 2.541 -2.981 1.00 0.00 N ATOM 0 H GLN A 26 -5.484 2.063 0.509 1.00 0.00 H new ATOM 0 HA GLN A 26 -3.205 3.320 -0.310 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.857 4.510 0.588 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.634 5.408 -0.289 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -6.094 2.938 -1.288 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.396 4.589 -1.792 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.854 1.751 -2.599 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.635 2.388 -3.709 1.00 0.00 H new ATOM 397 N ALA A 27 -3.984 4.194 2.775 1.00 0.00 N ATOM 398 CA ALA A 27 -3.458 4.816 3.984 1.00 0.00 C ATOM 399 C ALA A 27 -2.226 4.075 4.491 1.00 0.00 C ATOM 400 O ALA A 27 -1.293 4.686 5.013 1.00 0.00 O ATOM 401 CB ALA A 27 -4.530 4.861 5.063 1.00 0.00 C ATOM 0 H ALA A 27 -4.906 3.771 2.885 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.161 5.836 3.739 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.124 5.328 5.960 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.381 5.441 4.706 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.854 3.847 5.297 1.00 0.00 H new ATOM 407 N HIS A 28 -2.228 2.755 4.335 1.00 0.00 N ATOM 408 CA HIS A 28 -1.109 1.931 4.777 1.00 0.00 C ATOM 409 C HIS A 28 0.159 2.276 4.003 1.00 0.00 C ATOM 410 O HIS A 28 1.227 2.457 4.590 1.00 0.00 O ATOM 411 CB HIS A 28 -1.440 0.448 4.602 1.00 0.00 C ATOM 412 CG HIS A 28 -0.229 -0.425 4.482 1.00 0.00 C ATOM 413 ND1 HIS A 28 0.526 -0.817 5.568 1.00 0.00 N ATOM 414 CD2 HIS A 28 0.355 -0.985 3.397 1.00 0.00 C ATOM 415 CE1 HIS A 28 1.524 -1.578 5.155 1.00 0.00 C ATOM 416 NE2 HIS A 28 1.443 -1.696 3.842 1.00 0.00 N ATOM 0 H HIS A 28 -2.992 2.233 3.906 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.935 2.135 5.834 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.036 0.114 5.452 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.057 0.324 3.712 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.343 -0.560 6.538 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.027 -0.891 2.372 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.278 -2.027 5.784 1.00 0.00 H new ATOM 424 N LEU A 29 0.036 2.366 2.684 1.00 0.00 N ATOM 425 CA LEU A 29 1.173 2.689 1.829 1.00 0.00 C ATOM 426 C LEU A 29 2.000 3.822 2.428 1.00 0.00 C ATOM 427 O LEU A 29 3.184 3.967 2.125 1.00 0.00 O ATOM 428 CB LEU A 29 0.690 3.078 0.430 1.00 0.00 C ATOM 429 CG LEU A 29 -0.380 2.177 -0.185 1.00 0.00 C ATOM 430 CD1 LEU A 29 -0.743 2.657 -1.582 1.00 0.00 C ATOM 431 CD2 LEU A 29 0.096 0.732 -0.223 1.00 0.00 C ATOM 0 H LEU A 29 -0.840 2.220 2.183 1.00 0.00 H new ATOM 0 HA LEU A 29 1.804 1.803 1.755 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.300 4.095 0.472 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.551 3.094 -0.238 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.273 2.228 0.438 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.506 2.003 -2.004 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.127 3.676 -1.528 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.144 2.636 -2.216 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.679 0.105 -0.664 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.003 0.663 -0.823 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.305 0.391 0.791 1.00 0.00 H new ATOM 443 N ARG A 30 1.368 4.622 3.280 1.00 0.00 N ATOM 444 CA ARG A 30 2.045 5.742 3.923 1.00 0.00 C ATOM 445 C ARG A 30 3.335 5.283 4.596 1.00 0.00 C ATOM 446 O ARG A 30 4.376 5.930 4.472 1.00 0.00 O ATOM 447 CB ARG A 30 1.125 6.398 4.954 1.00 0.00 C ATOM 448 CG ARG A 30 -0.022 7.181 4.336 1.00 0.00 C ATOM 449 CD ARG A 30 -0.754 8.012 5.377 1.00 0.00 C ATOM 450 NE ARG A 30 -1.314 7.185 6.443 1.00 0.00 N ATOM 451 CZ ARG A 30 -1.608 7.646 7.653 1.00 0.00 C ATOM 452 NH1 ARG A 30 -1.399 8.921 7.949 1.00 0.00 N ATOM 453 NH2 ARG A 30 -2.114 6.831 8.570 1.00 0.00 N ATOM 0 H ARG A 30 0.388 4.516 3.541 1.00 0.00 H new ATOM 0 HA ARG A 30 2.296 6.472 3.154 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.717 5.627 5.607 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.714 7.067 5.581 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.362 7.834 3.552 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.721 6.492 3.862 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -0.067 8.741 5.807 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -1.555 8.573 4.895 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.489 6.199 6.247 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.011 9.551 7.246 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -1.626 9.272 8.879 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.277 5.849 8.346 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.339 7.186 9.499 1.00 0.00 H new ATOM 467 N ILE A 31 3.259 4.164 5.308 1.00 0.00 N ATOM 468 CA ILE A 31 4.421 3.618 6.000 1.00 0.00 C ATOM 469 C ILE A 31 5.437 3.059 5.010 1.00 0.00 C ATOM 470 O ILE A 31 6.611 2.886 5.340 1.00 0.00 O ATOM 471 CB ILE A 31 4.017 2.508 6.988 1.00 0.00 C ATOM 472 CG1 ILE A 31 3.492 1.287 6.230 1.00 0.00 C ATOM 473 CG2 ILE A 31 2.971 3.022 7.964 1.00 0.00 C ATOM 474 CD1 ILE A 31 3.746 -0.023 6.943 1.00 0.00 C ATOM 0 H ILE A 31 2.405 3.617 5.421 1.00 0.00 H new ATOM 0 HA ILE A 31 4.873 4.439 6.555 1.00 0.00 H new ATOM 0 HB ILE A 31 4.898 2.209 7.555 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.420 1.402 6.070 1.00 0.00 H new ATOM 0 HG13 ILE A 31 3.959 1.252 5.246 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.696 2.226 8.655 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.378 3.864 8.524 1.00 0.00 H new ATOM 0 HG23 ILE A 31 2.088 3.346 7.414 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.347 -0.844 6.348 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.819 -0.161 7.079 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.255 -0.009 7.916 1.00 0.00 H new ATOM 486 N HIS A 32 4.979 2.778 3.795 1.00 0.00 N ATOM 487 CA HIS A 32 5.849 2.240 2.755 1.00 0.00 C ATOM 488 C HIS A 32 6.675 3.349 2.110 1.00 0.00 C ATOM 489 O HIS A 32 7.869 3.182 1.857 1.00 0.00 O ATOM 490 CB HIS A 32 5.022 1.520 1.690 1.00 0.00 C ATOM 491 CG HIS A 32 4.810 0.065 1.978 1.00 0.00 C ATOM 492 ND1 HIS A 32 5.847 -0.815 2.205 1.00 0.00 N ATOM 493 CD2 HIS A 32 3.673 -0.662 2.077 1.00 0.00 C ATOM 494 CE1 HIS A 32 5.357 -2.021 2.430 1.00 0.00 C ATOM 495 NE2 HIS A 32 4.039 -1.955 2.358 1.00 0.00 N ATOM 0 H HIS A 32 4.010 2.914 3.506 1.00 0.00 H new ATOM 0 HA HIS A 32 6.530 1.527 3.219 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.052 2.010 1.602 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.519 1.622 0.725 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.665 -0.294 1.957 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.935 -2.909 2.637 1.00 0.00 H new ATOM 0 HE2 HIS A 32 3.398 -2.737 2.490 1.00 0.00 H new