USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 187 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 15 CYS SG : rot -21:sc= -2.89 USER MOD Set 1.2: A 18 CYS SG : rot -49:sc= -0.594 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -6.02! C(o=-14!,f=-15!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -4.85! C(o=-14!,f=-14!) USER MOD Set 2.1: A 13 HIS : no HD1:sc= -3.9! C(o=-3.9!,f=-4.1!) USER MOD Set 2.2: A 25 ASN : amide:sc=-0.000295 X(o=-3.9,f=-4.1) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= -0.185 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -1.54 K(o=-1.5,f=-4.7!) USER MOD Single : A 32 GLN : amide:sc= -0.143 K(o=-0.14,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -1.860 -8.744 -0.577 1.00 0.00 N ATOM 125 CA PRO A 12 -2.312 -8.376 -1.922 1.00 0.00 C ATOM 126 C PRO A 12 -2.266 -6.870 -2.156 1.00 0.00 C ATOM 127 O PRO A 12 -2.706 -6.380 -3.197 1.00 0.00 O ATOM 128 CB PRO A 12 -3.757 -8.880 -1.961 1.00 0.00 C ATOM 129 CG PRO A 12 -4.190 -8.898 -0.535 1.00 0.00 C ATOM 130 CD PRO A 12 -2.963 -9.235 0.266 1.00 0.00 C ATOM 0 HA PRO A 12 -1.676 -8.804 -2.697 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.389 -8.223 -2.559 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.818 -9.873 -2.406 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.596 -7.931 -0.238 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.976 -9.637 -0.375 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.972 -8.746 1.240 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.884 -10.307 0.448 1.00 0.00 H new ATOM 138 N HIS A 13 -1.731 -6.140 -1.183 1.00 0.00 N ATOM 139 CA HIS A 13 -1.627 -4.688 -1.285 1.00 0.00 C ATOM 140 C HIS A 13 -0.380 -4.181 -0.567 1.00 0.00 C ATOM 141 O HIS A 13 -0.337 -4.131 0.662 1.00 0.00 O ATOM 142 CB HIS A 13 -2.873 -4.024 -0.697 1.00 0.00 C ATOM 143 CG HIS A 13 -4.136 -4.371 -1.425 1.00 0.00 C ATOM 144 ND1 HIS A 13 -4.420 -3.918 -2.696 1.00 0.00 N ATOM 145 CD2 HIS A 13 -5.192 -5.132 -1.053 1.00 0.00 C ATOM 146 CE1 HIS A 13 -5.597 -4.385 -3.074 1.00 0.00 C ATOM 147 NE2 HIS A 13 -6.086 -5.124 -2.095 1.00 0.00 N ATOM 0 H HIS A 13 -1.363 -6.529 -0.315 1.00 0.00 H new ATOM 0 HA HIS A 13 -1.549 -4.427 -2.340 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -2.973 -4.318 0.348 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.740 -2.942 -0.712 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -5.309 -5.649 -0.112 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -6.077 -4.195 -4.022 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -6.983 -5.610 -2.110 1.00 0.00 H new ATOM 155 N GLU A 14 0.633 -3.808 -1.343 1.00 0.00 N ATOM 156 CA GLU A 14 1.881 -3.306 -0.780 1.00 0.00 C ATOM 157 C GLU A 14 2.006 -1.800 -0.990 1.00 0.00 C ATOM 158 O GLU A 14 1.543 -1.261 -1.996 1.00 0.00 O ATOM 159 CB GLU A 14 3.076 -4.022 -1.414 1.00 0.00 C ATOM 160 CG GLU A 14 4.274 -4.142 -0.488 1.00 0.00 C ATOM 161 CD GLU A 14 5.239 -5.229 -0.922 1.00 0.00 C ATOM 162 OE1 GLU A 14 4.910 -6.420 -0.746 1.00 0.00 O ATOM 163 OE2 GLU A 14 6.324 -4.887 -1.437 1.00 0.00 O ATOM 0 H GLU A 14 0.614 -3.844 -2.362 1.00 0.00 H new ATOM 0 HA GLU A 14 1.873 -3.506 0.291 1.00 0.00 H new ATOM 0 HB2 GLU A 14 2.767 -5.020 -1.726 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.375 -3.485 -2.314 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.799 -3.187 -0.453 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.927 -4.352 0.524 1.00 0.00 H new ATOM 170 N CYS A 15 2.634 -1.126 -0.033 1.00 0.00 N ATOM 171 CA CYS A 15 2.821 0.318 -0.110 1.00 0.00 C ATOM 172 C CYS A 15 4.161 0.660 -0.754 1.00 0.00 C ATOM 173 O CYS A 15 5.195 0.678 -0.086 1.00 0.00 O ATOM 174 CB CYS A 15 2.739 0.939 1.286 1.00 0.00 C ATOM 175 SG CYS A 15 2.448 2.738 1.283 1.00 0.00 S ATOM 0 H CYS A 15 3.022 -1.557 0.806 1.00 0.00 H new ATOM 0 HA CYS A 15 2.025 0.730 -0.731 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.937 0.453 1.842 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.667 0.733 1.819 1.00 0.00 H new ATOM 0 HG CYS A 15 2.799 3.233 0.133 1.00 0.00 H new ATOM 180 N ARG A 16 4.135 0.931 -2.055 1.00 0.00 N ATOM 181 CA ARG A 16 5.347 1.272 -2.789 1.00 0.00 C ATOM 182 C ARG A 16 6.017 2.505 -2.191 1.00 0.00 C ATOM 183 O ARG A 16 7.159 2.825 -2.521 1.00 0.00 O ATOM 184 CB ARG A 16 5.024 1.519 -4.264 1.00 0.00 C ATOM 185 CG ARG A 16 6.238 1.887 -5.100 1.00 0.00 C ATOM 186 CD ARG A 16 7.251 0.753 -5.142 1.00 0.00 C ATOM 187 NE ARG A 16 8.189 0.816 -4.025 1.00 0.00 N ATOM 188 CZ ARG A 16 9.154 -0.075 -3.825 1.00 0.00 C ATOM 189 NH1 ARG A 16 9.306 -1.091 -4.662 1.00 0.00 N ATOM 190 NH2 ARG A 16 9.968 0.050 -2.785 1.00 0.00 N ATOM 0 H ARG A 16 3.287 0.921 -2.622 1.00 0.00 H new ATOM 0 HA ARG A 16 6.036 0.431 -2.711 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.564 0.623 -4.681 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.287 2.319 -4.337 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.922 2.132 -6.114 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.707 2.780 -4.688 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.727 -0.202 -5.122 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.802 0.794 -6.081 1.00 0.00 H new ATOM 0 HE ARG A 16 8.099 1.586 -3.362 1.00 0.00 H new ATOM 0 HH11 ARG A 16 8.681 -1.190 -5.462 1.00 0.00 H new ATOM 0 HH12 ARG A 16 10.048 -1.774 -4.506 1.00 0.00 H new ATOM 0 HH21 ARG A 16 9.853 0.830 -2.138 1.00 0.00 H new ATOM 0 HH22 ARG A 16 10.709 -0.634 -2.632 1.00 0.00 H new ATOM 204 N GLU A 17 5.298 3.194 -1.310 1.00 0.00 N ATOM 205 CA GLU A 17 5.823 4.393 -0.667 1.00 0.00 C ATOM 206 C GLU A 17 6.888 4.035 0.366 1.00 0.00 C ATOM 207 O GLU A 17 8.024 4.504 0.291 1.00 0.00 O ATOM 208 CB GLU A 17 4.692 5.177 0.001 1.00 0.00 C ATOM 209 CG GLU A 17 3.614 5.635 -0.967 1.00 0.00 C ATOM 210 CD GLU A 17 3.949 6.957 -1.630 1.00 0.00 C ATOM 211 OE1 GLU A 17 4.710 7.745 -1.032 1.00 0.00 O ATOM 212 OE2 GLU A 17 3.449 7.202 -2.748 1.00 0.00 O ATOM 0 H GLU A 17 4.351 2.943 -1.026 1.00 0.00 H new ATOM 0 HA GLU A 17 6.282 5.015 -1.436 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.236 4.555 0.772 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.112 6.049 0.502 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.472 4.874 -1.734 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.668 5.730 -0.433 1.00 0.00 H new ATOM 219 N CYS A 18 6.511 3.202 1.330 1.00 0.00 N ATOM 220 CA CYS A 18 7.431 2.780 2.380 1.00 0.00 C ATOM 221 C CYS A 18 7.773 1.300 2.242 1.00 0.00 C ATOM 222 O CYS A 18 8.925 0.900 2.401 1.00 0.00 O ATOM 223 CB CYS A 18 6.823 3.048 3.758 1.00 0.00 C ATOM 224 SG CYS A 18 5.232 2.209 4.045 1.00 0.00 S ATOM 0 H CYS A 18 5.574 2.806 1.406 1.00 0.00 H new ATOM 0 HA CYS A 18 8.349 3.358 2.277 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.532 2.732 4.524 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.682 4.122 3.878 1.00 0.00 H new ATOM 0 HG CYS A 18 4.442 2.420 3.034 1.00 0.00 H new ATOM 229 N GLY A 19 6.761 0.490 1.943 1.00 0.00 N ATOM 230 CA GLY A 19 6.974 -0.937 1.789 1.00 0.00 C ATOM 231 C GLY A 19 6.055 -1.760 2.670 1.00 0.00 C ATOM 232 O GLY A 19 6.273 -2.956 2.862 1.00 0.00 O ATOM 0 H GLY A 19 5.798 0.797 1.805 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.817 -1.214 0.747 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.010 -1.174 2.029 1.00 0.00 H new ATOM 236 N LYS A 20 5.023 -1.118 3.208 1.00 0.00 N ATOM 237 CA LYS A 20 4.067 -1.796 4.074 1.00 0.00 C ATOM 238 C LYS A 20 3.189 -2.752 3.272 1.00 0.00 C ATOM 239 O LYS A 20 3.278 -2.810 2.046 1.00 0.00 O ATOM 240 CB LYS A 20 3.192 -0.773 4.802 1.00 0.00 C ATOM 241 CG LYS A 20 3.787 -0.286 6.112 1.00 0.00 C ATOM 242 CD LYS A 20 2.738 0.379 6.987 1.00 0.00 C ATOM 243 CE LYS A 20 3.119 0.315 8.459 1.00 0.00 C ATOM 244 NZ LYS A 20 4.271 1.205 8.773 1.00 0.00 N ATOM 0 H LYS A 20 4.828 -0.128 3.059 1.00 0.00 H new ATOM 0 HA LYS A 20 4.627 -2.374 4.809 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.027 0.083 4.147 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.216 -1.217 4.999 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.229 -1.127 6.647 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.592 0.420 5.907 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.618 1.420 6.686 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.775 -0.109 6.838 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.262 0.601 9.069 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.370 -0.712 8.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.500 1.133 9.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.096 0.916 8.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.023 2.188 8.543 1.00 0.00 H new ATOM 258 N SER A 21 2.342 -3.499 3.972 1.00 0.00 N ATOM 259 CA SER A 21 1.450 -4.454 3.325 1.00 0.00 C ATOM 260 C SER A 21 0.127 -4.558 4.078 1.00 0.00 C ATOM 261 O SER A 21 0.104 -4.678 5.303 1.00 0.00 O ATOM 262 CB SER A 21 2.113 -5.830 3.245 1.00 0.00 C ATOM 263 OG SER A 21 2.150 -6.454 4.517 1.00 0.00 O ATOM 0 H SER A 21 2.254 -3.461 4.988 1.00 0.00 H new ATOM 0 HA SER A 21 1.247 -4.097 2.315 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.566 -6.460 2.543 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.127 -5.727 2.858 1.00 0.00 H new ATOM 0 HG SER A 21 2.577 -7.333 4.438 1.00 0.00 H new ATOM 269 N PHE A 22 -0.974 -4.510 3.336 1.00 0.00 N ATOM 270 CA PHE A 22 -2.302 -4.598 3.931 1.00 0.00 C ATOM 271 C PHE A 22 -3.132 -5.684 3.253 1.00 0.00 C ATOM 272 O PHE A 22 -3.277 -5.697 2.031 1.00 0.00 O ATOM 273 CB PHE A 22 -3.021 -3.251 3.828 1.00 0.00 C ATOM 274 CG PHE A 22 -2.219 -2.101 4.364 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.127 -1.613 3.664 1.00 0.00 C ATOM 276 CD2 PHE A 22 -2.556 -1.506 5.569 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.386 -0.556 4.156 1.00 0.00 C ATOM 278 CE2 PHE A 22 -1.820 -0.447 6.066 1.00 0.00 C ATOM 279 CZ PHE A 22 -0.734 0.029 5.358 1.00 0.00 C ATOM 0 H PHE A 22 -0.973 -4.411 2.321 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.184 -4.860 4.983 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.265 -3.058 2.783 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.965 -3.310 4.370 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.852 -2.065 2.722 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.404 -1.874 6.127 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.464 -0.187 3.602 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.094 0.008 7.007 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.158 0.857 5.743 1.00 0.00 H new ATOM 289 N SER A 23 -3.675 -6.594 4.056 1.00 0.00 N ATOM 290 CA SER A 23 -4.487 -7.687 3.533 1.00 0.00 C ATOM 291 C SER A 23 -5.604 -7.155 2.641 1.00 0.00 C ATOM 292 O SER A 23 -6.009 -7.807 1.678 1.00 0.00 O ATOM 293 CB SER A 23 -5.082 -8.502 4.683 1.00 0.00 C ATOM 294 OG SER A 23 -5.900 -7.695 5.511 1.00 0.00 O ATOM 0 H SER A 23 -3.567 -6.596 5.070 1.00 0.00 H new ATOM 0 HA SER A 23 -3.844 -8.332 2.934 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.669 -9.328 4.282 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.279 -8.940 5.276 1.00 0.00 H new ATOM 0 HG SER A 23 -6.269 -8.240 6.237 1.00 0.00 H new ATOM 300 N PHE A 24 -6.099 -5.966 2.968 1.00 0.00 N ATOM 301 CA PHE A 24 -7.170 -5.345 2.197 1.00 0.00 C ATOM 302 C PHE A 24 -6.702 -4.033 1.574 1.00 0.00 C ATOM 303 O PHE A 24 -5.768 -3.400 2.062 1.00 0.00 O ATOM 304 CB PHE A 24 -8.388 -5.093 3.089 1.00 0.00 C ATOM 305 CG PHE A 24 -9.219 -6.321 3.329 1.00 0.00 C ATOM 306 CD1 PHE A 24 -8.640 -7.480 3.819 1.00 0.00 C ATOM 307 CD2 PHE A 24 -10.580 -6.315 3.066 1.00 0.00 C ATOM 308 CE1 PHE A 24 -9.403 -8.612 4.040 1.00 0.00 C ATOM 309 CE2 PHE A 24 -11.347 -7.444 3.286 1.00 0.00 C ATOM 310 CZ PHE A 24 -10.758 -8.593 3.775 1.00 0.00 C ATOM 0 H PHE A 24 -5.776 -5.413 3.762 1.00 0.00 H new ATOM 0 HA PHE A 24 -7.450 -6.028 1.395 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -8.051 -4.699 4.048 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -9.012 -4.326 2.630 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -7.581 -7.500 4.031 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -11.046 -5.418 2.685 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.939 -9.510 4.420 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -12.406 -7.427 3.076 1.00 0.00 H new ATOM 0 HZ PHE A 24 -11.356 -9.475 3.950 1.00 0.00 H new ATOM 320 N ASN A 25 -7.360 -3.633 0.490 1.00 0.00 N ATOM 321 CA ASN A 25 -7.011 -2.397 -0.202 1.00 0.00 C ATOM 322 C ASN A 25 -7.399 -1.179 0.630 1.00 0.00 C ATOM 323 O ASN A 25 -6.547 -0.373 1.005 1.00 0.00 O ATOM 324 CB ASN A 25 -7.703 -2.339 -1.565 1.00 0.00 C ATOM 325 CG ASN A 25 -7.362 -1.077 -2.334 1.00 0.00 C ATOM 326 OD1 ASN A 25 -8.215 -0.215 -2.544 1.00 0.00 O ATOM 327 ND2 ASN A 25 -6.108 -0.963 -2.757 1.00 0.00 N ATOM 0 H ASN A 25 -8.137 -4.146 0.072 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.931 -2.385 -0.349 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.413 -3.209 -2.154 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.782 -2.395 -1.424 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.819 -0.136 -3.279 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.434 -1.703 -2.560 1.00 0.00 H new ATOM 334 N SER A 26 -8.691 -1.052 0.917 1.00 0.00 N ATOM 335 CA SER A 26 -9.193 0.069 1.703 1.00 0.00 C ATOM 336 C SER A 26 -8.177 0.490 2.760 1.00 0.00 C ATOM 337 O SER A 26 -8.008 1.678 3.034 1.00 0.00 O ATOM 338 CB SER A 26 -10.518 -0.302 2.372 1.00 0.00 C ATOM 339 OG SER A 26 -10.374 -1.456 3.182 1.00 0.00 O ATOM 0 H SER A 26 -9.409 -1.712 0.617 1.00 0.00 H new ATOM 0 HA SER A 26 -9.358 0.909 1.028 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.868 0.532 2.980 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.276 -0.481 1.610 1.00 0.00 H new ATOM 0 HG SER A 26 -11.234 -1.672 3.600 1.00 0.00 H new ATOM 345 N GLN A 27 -7.503 -0.493 3.349 1.00 0.00 N ATOM 346 CA GLN A 27 -6.504 -0.224 4.376 1.00 0.00 C ATOM 347 C GLN A 27 -5.307 0.516 3.791 1.00 0.00 C ATOM 348 O GLN A 27 -5.043 1.667 4.142 1.00 0.00 O ATOM 349 CB GLN A 27 -6.044 -1.532 5.023 1.00 0.00 C ATOM 350 CG GLN A 27 -7.180 -2.352 5.613 1.00 0.00 C ATOM 351 CD GLN A 27 -6.692 -3.606 6.312 1.00 0.00 C ATOM 352 OE1 GLN A 27 -7.206 -4.700 6.078 1.00 0.00 O ATOM 353 NE2 GLN A 27 -5.696 -3.453 7.176 1.00 0.00 N ATOM 0 H GLN A 27 -7.631 -1.482 3.133 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.962 0.409 5.136 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.523 -2.133 4.278 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.324 -1.305 5.810 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.736 -1.738 6.322 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.873 -2.629 4.819 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.300 -2.527 7.339 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.327 -4.261 7.677 1.00 0.00 H new ATOM 362 N LEU A 28 -4.585 -0.150 2.896 1.00 0.00 N ATOM 363 CA LEU A 28 -3.414 0.445 2.262 1.00 0.00 C ATOM 364 C LEU A 28 -3.709 1.869 1.800 1.00 0.00 C ATOM 365 O LEU A 28 -2.822 2.723 1.782 1.00 0.00 O ATOM 366 CB LEU A 28 -2.966 -0.406 1.072 1.00 0.00 C ATOM 367 CG LEU A 28 -1.910 0.219 0.160 1.00 0.00 C ATOM 368 CD1 LEU A 28 -0.638 0.514 0.939 1.00 0.00 C ATOM 369 CD2 LEU A 28 -1.615 -0.697 -1.019 1.00 0.00 C ATOM 0 H LEU A 28 -4.790 -1.102 2.593 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.612 0.480 2.999 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.576 -1.350 1.452 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.843 -0.643 0.470 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.302 1.160 -0.225 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.102 0.958 0.273 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.860 1.208 1.749 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.242 -0.413 1.354 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.861 -0.237 -1.658 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.244 -1.654 -0.652 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.528 -0.857 -1.593 1.00 0.00 H new ATOM 381 N ILE A 29 -4.961 2.118 1.431 1.00 0.00 N ATOM 382 CA ILE A 29 -5.373 3.439 0.973 1.00 0.00 C ATOM 383 C ILE A 29 -5.374 4.443 2.121 1.00 0.00 C ATOM 384 O ILE A 29 -4.936 5.582 1.963 1.00 0.00 O ATOM 385 CB ILE A 29 -6.776 3.402 0.337 1.00 0.00 C ATOM 386 CG1 ILE A 29 -6.878 2.244 -0.659 1.00 0.00 C ATOM 387 CG2 ILE A 29 -7.082 4.725 -0.348 1.00 0.00 C ATOM 388 CD1 ILE A 29 -6.443 2.613 -2.060 1.00 0.00 C ATOM 0 H ILE A 29 -5.707 1.423 1.440 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.650 3.752 0.220 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.512 3.245 1.125 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.266 1.415 -0.304 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.909 1.890 -0.688 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.076 4.683 -0.792 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.046 5.531 0.385 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.344 4.910 -1.128 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.542 1.745 -2.712 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.071 3.422 -2.435 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.403 2.939 -2.044 1.00 0.00 H new ATOM 400 N VAL A 30 -5.868 4.011 3.277 1.00 0.00 N ATOM 401 CA VAL A 30 -5.924 4.871 4.453 1.00 0.00 C ATOM 402 C VAL A 30 -4.525 5.172 4.980 1.00 0.00 C ATOM 403 O VAL A 30 -4.301 6.195 5.629 1.00 0.00 O ATOM 404 CB VAL A 30 -6.758 4.230 5.578 1.00 0.00 C ATOM 405 CG1 VAL A 30 -6.688 5.074 6.842 1.00 0.00 C ATOM 406 CG2 VAL A 30 -8.200 4.043 5.131 1.00 0.00 C ATOM 0 H VAL A 30 -6.235 3.071 3.424 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.400 5.801 4.143 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.341 3.248 5.802 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.283 4.605 7.626 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.652 5.152 7.171 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.079 6.070 6.636 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -8.775 3.589 5.938 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.631 5.012 4.879 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -8.228 3.394 4.256 1.00 0.00 H new ATOM 416 N HIS A 31 -3.586 4.274 4.697 1.00 0.00 N ATOM 417 CA HIS A 31 -2.208 4.444 5.142 1.00 0.00 C ATOM 418 C HIS A 31 -1.442 5.368 4.200 1.00 0.00 C ATOM 419 O HIS A 31 -0.771 6.300 4.640 1.00 0.00 O ATOM 420 CB HIS A 31 -1.506 3.088 5.227 1.00 0.00 C ATOM 421 CG HIS A 31 -0.012 3.183 5.188 1.00 0.00 C ATOM 422 ND1 HIS A 31 0.747 3.559 6.276 1.00 0.00 N ATOM 423 CD2 HIS A 31 0.864 2.947 4.183 1.00 0.00 C ATOM 424 CE1 HIS A 31 2.025 3.551 5.942 1.00 0.00 C ATOM 425 NE2 HIS A 31 2.123 3.183 4.678 1.00 0.00 N ATOM 0 H HIS A 31 -3.755 3.422 4.162 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.226 4.898 6.133 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.806 2.590 6.149 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.844 2.461 4.402 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.618 2.632 3.180 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.850 3.803 6.592 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.993 3.089 4.154 1.00 0.00 H new ATOM 433 N GLN A 32 -1.549 5.101 2.902 1.00 0.00 N ATOM 434 CA GLN A 32 -0.865 5.909 1.898 1.00 0.00 C ATOM 435 C GLN A 32 -1.157 7.392 2.102 1.00 0.00 C ATOM 436 O GLN A 32 -0.371 8.250 1.699 1.00 0.00 O ATOM 437 CB GLN A 32 -1.291 5.481 0.493 1.00 0.00 C ATOM 438 CG GLN A 32 -0.581 4.232 -0.004 1.00 0.00 C ATOM 439 CD GLN A 32 -0.495 4.171 -1.516 1.00 0.00 C ATOM 440 OE1 GLN A 32 -0.540 5.199 -2.194 1.00 0.00 O ATOM 441 NE2 GLN A 32 -0.371 2.964 -2.055 1.00 0.00 N ATOM 0 H GLN A 32 -2.102 4.333 2.521 1.00 0.00 H new ATOM 0 HA GLN A 32 0.208 5.751 2.009 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.367 5.304 0.487 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.098 6.299 -0.201 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.425 4.200 0.415 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.107 3.350 0.362 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.338 2.139 -1.456 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.309 2.862 -3.068 1.00 0.00 H new ATOM 450 N ARG A 33 -2.292 7.686 2.727 1.00 0.00 N ATOM 451 CA ARG A 33 -2.688 9.066 2.982 1.00 0.00 C ATOM 452 C ARG A 33 -1.674 9.765 3.882 1.00 0.00 C ATOM 453 O ARG A 33 -1.748 10.976 4.093 1.00 0.00 O ATOM 454 CB ARG A 33 -4.074 9.110 3.628 1.00 0.00 C ATOM 455 CG ARG A 33 -5.023 8.043 3.106 1.00 0.00 C ATOM 456 CD ARG A 33 -6.469 8.368 3.447 1.00 0.00 C ATOM 457 NE ARG A 33 -6.717 8.314 4.886 1.00 0.00 N ATOM 458 CZ ARG A 33 -7.930 8.231 5.420 1.00 0.00 C ATOM 459 NH1 ARG A 33 -9.001 8.193 4.638 1.00 0.00 N ATOM 460 NH2 ARG A 33 -8.075 8.186 6.738 1.00 0.00 N ATOM 0 H ARG A 33 -2.954 6.988 3.066 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.723 9.590 2.027 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -3.967 8.993 4.706 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.515 10.092 3.456 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.914 7.955 2.025 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.756 7.076 3.533 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.715 9.362 3.074 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.128 7.664 2.939 1.00 0.00 H new ATOM 0 HE ARG A 33 -5.914 8.342 5.515 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.894 8.228 3.624 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.932 8.129 5.051 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.254 8.215 7.343 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.007 8.122 7.147 1.00 0.00 H new ATOM 474 N ILE A 34 -0.728 8.995 4.410 1.00 0.00 N ATOM 475 CA ILE A 34 0.300 9.541 5.286 1.00 0.00 C ATOM 476 C ILE A 34 1.475 10.088 4.482 1.00 0.00 C ATOM 477 O ILE A 34 2.144 11.032 4.903 1.00 0.00 O ATOM 478 CB ILE A 34 0.820 8.480 6.275 1.00 0.00 C ATOM 479 CG1 ILE A 34 1.805 7.540 5.576 1.00 0.00 C ATOM 480 CG2 ILE A 34 -0.341 7.694 6.866 1.00 0.00 C ATOM 481 CD1 ILE A 34 2.422 6.515 6.502 1.00 0.00 C ATOM 0 H ILE A 34 -0.653 7.991 4.246 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.163 10.353 5.847 1.00 0.00 H new ATOM 0 HB ILE A 34 1.343 8.986 7.087 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.289 7.023 4.767 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.599 8.132 5.121 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.042 6.948 7.563 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -1.010 8.374 7.394 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.888 7.196 6.066 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.109 5.883 5.939 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.966 7.024 7.298 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.636 5.898 6.937 1.00 0.00 H new ATOM 493 N HIS A 35 1.719 9.489 3.320 1.00 0.00 N ATOM 494 CA HIS A 35 2.812 9.917 2.454 1.00 0.00 C ATOM 495 C HIS A 35 2.439 11.189 1.699 1.00 0.00 C ATOM 496 O HIS A 35 3.204 12.154 1.670 1.00 0.00 O ATOM 497 CB HIS A 35 3.171 8.809 1.465 1.00 0.00 C ATOM 498 CG HIS A 35 3.738 7.585 2.116 1.00 0.00 C ATOM 499 ND1 HIS A 35 4.991 7.551 2.691 1.00 0.00 N ATOM 500 CD2 HIS A 35 3.215 6.348 2.283 1.00 0.00 C ATOM 501 CE1 HIS A 35 5.215 6.345 3.181 1.00 0.00 C ATOM 502 NE2 HIS A 35 4.153 5.596 2.947 1.00 0.00 N ATOM 0 H HIS A 35 1.175 8.706 2.957 1.00 0.00 H new ATOM 0 HA HIS A 35 3.679 10.128 3.080 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.279 8.532 0.903 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.893 9.195 0.746 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.242 6.014 1.955 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.114 6.026 3.687 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.047 4.618 3.216 1.00 0.00 H new