USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 190 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 -150:sc= 0.0424 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.21 USER MOD Set 1.3: A 20 MET CE :methyl -134:sc= -1.9 (180deg=-4.74!) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -3.73! K(o=-10!,f=-12) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -4.27 K(o=-10,f=-12!) USER MOD Set 2.1: A 25 SER OG : rot 180:sc= -0.0107 USER MOD Set 2.2: A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -1.15 K(o=-1.1,f=-2.9!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 8.779 -0.475 -1.494 1.00 0.00 N ATOM 125 CA PRO A 12 8.638 -0.103 -2.905 1.00 0.00 C ATOM 126 C PRO A 12 7.227 -0.347 -3.431 1.00 0.00 C ATOM 127 O PRO A 12 6.615 0.539 -4.028 1.00 0.00 O ATOM 128 CB PRO A 12 9.639 -1.018 -3.615 1.00 0.00 C ATOM 129 CG PRO A 12 9.778 -2.197 -2.715 1.00 0.00 C ATOM 130 CD PRO A 12 9.618 -1.671 -1.315 1.00 0.00 C ATOM 0 HA PRO A 12 8.822 0.959 -3.067 1.00 0.00 H new ATOM 0 HB2 PRO A 12 9.277 -1.312 -4.600 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.596 -0.518 -3.764 1.00 0.00 H new ATOM 0 HG2 PRO A 12 9.021 -2.949 -2.938 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.750 -2.674 -2.844 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.141 -2.403 -0.663 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.580 -1.424 -0.866 1.00 0.00 H new ATOM 138 N PHE A 13 6.718 -1.553 -3.206 1.00 0.00 N ATOM 139 CA PHE A 13 5.379 -1.914 -3.658 1.00 0.00 C ATOM 140 C PHE A 13 4.384 -1.870 -2.502 1.00 0.00 C ATOM 141 O PHE A 13 4.732 -2.166 -1.359 1.00 0.00 O ATOM 142 CB PHE A 13 5.388 -3.310 -4.285 1.00 0.00 C ATOM 143 CG PHE A 13 6.430 -3.480 -5.353 1.00 0.00 C ATOM 144 CD1 PHE A 13 6.149 -3.160 -6.671 1.00 0.00 C ATOM 145 CD2 PHE A 13 7.691 -3.961 -5.038 1.00 0.00 C ATOM 146 CE1 PHE A 13 7.107 -3.317 -7.656 1.00 0.00 C ATOM 147 CE2 PHE A 13 8.653 -4.120 -6.019 1.00 0.00 C ATOM 148 CZ PHE A 13 8.360 -3.796 -7.329 1.00 0.00 C ATOM 0 H PHE A 13 7.212 -2.297 -2.714 1.00 0.00 H new ATOM 0 HA PHE A 13 5.069 -1.188 -4.409 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.557 -4.050 -3.503 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.406 -3.515 -4.711 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.171 -2.784 -6.932 1.00 0.00 H new ATOM 0 HD2 PHE A 13 7.925 -4.215 -4.015 1.00 0.00 H new ATOM 0 HE1 PHE A 13 6.875 -3.065 -8.680 1.00 0.00 H new ATOM 0 HE2 PHE A 13 9.632 -4.497 -5.761 1.00 0.00 H new ATOM 0 HZ PHE A 13 9.110 -3.917 -8.097 1.00 0.00 H new ATOM 158 N GLN A 14 3.145 -1.498 -2.809 1.00 0.00 N ATOM 159 CA GLN A 14 2.101 -1.414 -1.795 1.00 0.00 C ATOM 160 C GLN A 14 0.749 -1.821 -2.372 1.00 0.00 C ATOM 161 O GLN A 14 0.505 -1.679 -3.570 1.00 0.00 O ATOM 162 CB GLN A 14 2.021 0.006 -1.231 1.00 0.00 C ATOM 163 CG GLN A 14 0.897 0.199 -0.226 1.00 0.00 C ATOM 164 CD GLN A 14 0.972 1.537 0.483 1.00 0.00 C ATOM 165 OE1 GLN A 14 1.659 2.454 0.032 1.00 0.00 O ATOM 166 NE2 GLN A 14 0.263 1.655 1.600 1.00 0.00 N ATOM 0 H GLN A 14 2.840 -1.250 -3.750 1.00 0.00 H new ATOM 0 HA GLN A 14 2.355 -2.103 -0.990 1.00 0.00 H new ATOM 0 HB2 GLN A 14 2.970 0.253 -0.754 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.886 0.708 -2.054 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.062 0.117 -0.738 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.933 -0.602 0.513 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.292 0.869 1.937 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.274 2.532 2.121 1.00 0.00 H new ATOM 175 N CYS A 15 -0.127 -2.328 -1.511 1.00 0.00 N ATOM 176 CA CYS A 15 -1.455 -2.757 -1.934 1.00 0.00 C ATOM 177 C CYS A 15 -2.407 -1.568 -2.029 1.00 0.00 C ATOM 178 O CYS A 15 -2.573 -0.814 -1.070 1.00 0.00 O ATOM 179 CB CYS A 15 -2.013 -3.795 -0.959 1.00 0.00 C ATOM 180 SG CYS A 15 -3.388 -4.783 -1.631 1.00 0.00 S ATOM 0 H CYS A 15 0.059 -2.452 -0.516 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.366 -3.208 -2.922 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.208 -4.467 -0.661 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.353 -3.285 -0.057 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.184 -5.133 -0.665 1.00 0.00 H new ATOM 185 N LYS A 16 -3.029 -1.407 -3.191 1.00 0.00 N ATOM 186 CA LYS A 16 -3.966 -0.311 -3.412 1.00 0.00 C ATOM 187 C LYS A 16 -5.361 -0.680 -2.919 1.00 0.00 C ATOM 188 O LYS A 16 -6.314 0.076 -3.104 1.00 0.00 O ATOM 189 CB LYS A 16 -4.017 0.051 -4.898 1.00 0.00 C ATOM 190 CG LYS A 16 -2.658 0.378 -5.492 1.00 0.00 C ATOM 191 CD LYS A 16 -2.091 1.663 -4.911 1.00 0.00 C ATOM 192 CE LYS A 16 -0.763 2.027 -5.556 1.00 0.00 C ATOM 193 NZ LYS A 16 -0.306 3.386 -5.155 1.00 0.00 N ATOM 0 H LYS A 16 -2.902 -2.021 -3.995 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.617 0.553 -2.846 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.455 -0.780 -5.451 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.678 0.907 -5.032 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.969 -0.444 -5.301 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.746 0.475 -6.574 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.803 2.475 -5.058 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.955 1.549 -3.836 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.009 1.292 -5.274 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.862 1.982 -6.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.602 3.597 -5.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.014 4.090 -5.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.187 3.422 -4.122 1.00 0.00 H new ATOM 207 N GLU A 17 -5.473 -1.847 -2.291 1.00 0.00 N ATOM 208 CA GLU A 17 -6.753 -2.314 -1.772 1.00 0.00 C ATOM 209 C GLU A 17 -6.858 -2.055 -0.271 1.00 0.00 C ATOM 210 O GLU A 17 -7.777 -1.377 0.190 1.00 0.00 O ATOM 211 CB GLU A 17 -6.929 -3.807 -2.056 1.00 0.00 C ATOM 212 CG GLU A 17 -6.554 -4.205 -3.473 1.00 0.00 C ATOM 213 CD GLU A 17 -7.453 -3.570 -4.516 1.00 0.00 C ATOM 214 OE1 GLU A 17 -7.396 -2.333 -4.675 1.00 0.00 O ATOM 215 OE2 GLU A 17 -8.215 -4.311 -5.172 1.00 0.00 O ATOM 0 H GLU A 17 -4.694 -2.485 -2.130 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.545 -1.760 -2.276 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.319 -4.376 -1.354 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.967 -4.083 -1.873 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.521 -3.917 -3.666 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.605 -5.290 -3.567 1.00 0.00 H new ATOM 222 N CYS A 18 -5.912 -2.601 0.485 1.00 0.00 N ATOM 223 CA CYS A 18 -5.897 -2.431 1.933 1.00 0.00 C ATOM 224 C CYS A 18 -4.657 -1.661 2.378 1.00 0.00 C ATOM 225 O CYS A 18 -4.638 -1.060 3.451 1.00 0.00 O ATOM 226 CB CYS A 18 -5.942 -3.793 2.628 1.00 0.00 C ATOM 227 SG CYS A 18 -4.560 -4.896 2.191 1.00 0.00 S ATOM 0 H CYS A 18 -5.145 -3.165 0.119 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.780 -1.857 2.215 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.942 -3.639 3.707 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.881 -4.287 2.376 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.685 -6.022 2.829 1.00 0.00 H new ATOM 232 N GLY A 19 -3.622 -1.684 1.544 1.00 0.00 N ATOM 233 CA GLY A 19 -2.392 -0.986 1.868 1.00 0.00 C ATOM 234 C GLY A 19 -1.247 -1.934 2.164 1.00 0.00 C ATOM 235 O GLY A 19 -0.114 -1.502 2.378 1.00 0.00 O ATOM 0 H GLY A 19 -3.614 -2.174 0.649 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.116 -0.337 1.037 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.560 -0.343 2.732 1.00 0.00 H new ATOM 239 N MET A 20 -1.542 -3.230 2.177 1.00 0.00 N ATOM 240 CA MET A 20 -0.528 -4.241 2.450 1.00 0.00 C ATOM 241 C MET A 20 0.709 -4.018 1.586 1.00 0.00 C ATOM 242 O MET A 20 0.609 -3.873 0.368 1.00 0.00 O ATOM 243 CB MET A 20 -1.093 -5.641 2.199 1.00 0.00 C ATOM 244 CG MET A 20 -1.854 -6.211 3.385 1.00 0.00 C ATOM 245 SD MET A 20 -0.792 -7.133 4.514 1.00 0.00 S ATOM 246 CE MET A 20 -0.170 -8.411 3.425 1.00 0.00 C ATOM 0 H MET A 20 -2.475 -3.604 2.002 1.00 0.00 H new ATOM 0 HA MET A 20 -0.238 -4.155 3.497 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.756 -5.607 1.335 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.274 -6.314 1.946 1.00 0.00 H new ATOM 0 HG2 MET A 20 -2.335 -5.397 3.928 1.00 0.00 H new ATOM 0 HG3 MET A 20 -2.647 -6.865 3.022 1.00 0.00 H new ATOM 0 HE1 MET A 20 -0.234 -9.378 3.925 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.767 -8.434 2.513 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.869 -8.200 3.173 1.00 0.00 H new ATOM 256 N ASN A 21 1.874 -3.990 2.225 1.00 0.00 N ATOM 257 CA ASN A 21 3.131 -3.782 1.514 1.00 0.00 C ATOM 258 C ASN A 21 3.796 -5.115 1.184 1.00 0.00 C ATOM 259 O ASN A 21 3.527 -6.131 1.826 1.00 0.00 O ATOM 260 CB ASN A 21 4.078 -2.921 2.352 1.00 0.00 C ATOM 261 CG ASN A 21 4.371 -3.534 3.707 1.00 0.00 C ATOM 262 OD1 ASN A 21 4.568 -4.744 3.824 1.00 0.00 O ATOM 263 ND2 ASN A 21 4.401 -2.700 4.740 1.00 0.00 N ATOM 0 H ASN A 21 1.974 -4.109 3.233 1.00 0.00 H new ATOM 0 HA ASN A 21 2.910 -3.265 0.580 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.013 -2.781 1.810 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.639 -1.933 2.491 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.593 -3.055 5.677 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.232 -1.704 4.597 1.00 0.00 H new ATOM 270 N PHE A 22 4.665 -5.104 0.179 1.00 0.00 N ATOM 271 CA PHE A 22 5.368 -6.311 -0.237 1.00 0.00 C ATOM 272 C PHE A 22 6.725 -5.968 -0.846 1.00 0.00 C ATOM 273 O PHE A 22 6.807 -5.245 -1.839 1.00 0.00 O ATOM 274 CB PHE A 22 4.527 -7.095 -1.247 1.00 0.00 C ATOM 275 CG PHE A 22 3.203 -7.547 -0.701 1.00 0.00 C ATOM 276 CD1 PHE A 22 2.147 -6.658 -0.583 1.00 0.00 C ATOM 277 CD2 PHE A 22 3.014 -8.862 -0.306 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.927 -7.071 -0.081 1.00 0.00 C ATOM 279 CE2 PHE A 22 1.796 -9.280 0.196 1.00 0.00 C ATOM 280 CZ PHE A 22 0.752 -8.384 0.309 1.00 0.00 C ATOM 0 H PHE A 22 4.899 -4.272 -0.363 1.00 0.00 H new ATOM 0 HA PHE A 22 5.531 -6.928 0.646 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.356 -6.473 -2.126 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.091 -7.967 -1.579 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.279 -5.630 -0.887 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.827 -9.568 -0.391 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.112 -6.368 0.006 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.661 -10.308 0.500 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.200 -8.709 0.702 1.00 0.00 H new ATOM 290 N SER A 23 7.787 -6.492 -0.243 1.00 0.00 N ATOM 291 CA SER A 23 9.141 -6.239 -0.722 1.00 0.00 C ATOM 292 C SER A 23 9.244 -6.499 -2.222 1.00 0.00 C ATOM 293 O SER A 23 9.835 -5.711 -2.960 1.00 0.00 O ATOM 294 CB SER A 23 10.143 -7.117 0.029 1.00 0.00 C ATOM 295 OG SER A 23 11.459 -6.605 -0.090 1.00 0.00 O ATOM 0 H SER A 23 7.736 -7.095 0.578 1.00 0.00 H new ATOM 0 HA SER A 23 9.376 -5.191 -0.535 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.865 -7.173 1.081 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.108 -8.133 -0.365 1.00 0.00 H new ATOM 0 HG SER A 23 12.080 -7.183 0.400 1.00 0.00 H new ATOM 301 N TRP A 24 8.665 -7.609 -2.664 1.00 0.00 N ATOM 302 CA TRP A 24 8.691 -7.974 -4.076 1.00 0.00 C ATOM 303 C TRP A 24 7.516 -7.350 -4.822 1.00 0.00 C ATOM 304 O TRP A 24 6.688 -6.661 -4.227 1.00 0.00 O ATOM 305 CB TRP A 24 8.660 -9.495 -4.231 1.00 0.00 C ATOM 306 CG TRP A 24 9.304 -10.222 -3.090 1.00 0.00 C ATOM 307 CD1 TRP A 24 8.762 -10.457 -1.858 1.00 0.00 C ATOM 308 CD2 TRP A 24 10.611 -10.807 -3.074 1.00 0.00 C ATOM 309 NE1 TRP A 24 9.654 -11.153 -1.077 1.00 0.00 N ATOM 310 CE2 TRP A 24 10.795 -11.380 -1.800 1.00 0.00 C ATOM 311 CE3 TRP A 24 11.642 -10.903 -4.011 1.00 0.00 C ATOM 312 CZ2 TRP A 24 11.969 -12.038 -1.443 1.00 0.00 C ATOM 313 CZ3 TRP A 24 12.807 -11.557 -3.656 1.00 0.00 C ATOM 314 CH2 TRP A 24 12.962 -12.118 -2.381 1.00 0.00 C ATOM 0 H TRP A 24 8.172 -8.272 -2.066 1.00 0.00 H new ATOM 0 HA TRP A 24 9.615 -7.591 -4.508 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.624 -9.823 -4.323 1.00 0.00 H new ATOM 0 HB3 TRP A 24 9.164 -9.769 -5.158 1.00 0.00 H new ATOM 0 HD1 TRP A 24 7.778 -10.142 -1.544 1.00 0.00 H new ATOM 0 HE1 TRP A 24 9.492 -11.452 -0.115 1.00 0.00 H new ATOM 0 HE3 TRP A 24 11.531 -10.474 -4.996 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 12.091 -12.470 -0.461 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 13.611 -11.637 -4.373 1.00 0.00 H new ATOM 0 HH2 TRP A 24 13.884 -12.624 -2.134 1.00 0.00 H new ATOM 325 N SER A 25 7.450 -7.597 -6.126 1.00 0.00 N ATOM 326 CA SER A 25 6.378 -7.057 -6.953 1.00 0.00 C ATOM 327 C SER A 25 5.281 -8.095 -7.168 1.00 0.00 C ATOM 328 O SER A 25 4.093 -7.772 -7.152 1.00 0.00 O ATOM 329 CB SER A 25 6.930 -6.594 -8.303 1.00 0.00 C ATOM 330 OG SER A 25 7.380 -7.695 -9.074 1.00 0.00 O ATOM 0 H SER A 25 8.127 -8.168 -6.633 1.00 0.00 H new ATOM 0 HA SER A 25 5.947 -6.202 -6.432 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.157 -6.055 -8.850 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.753 -5.897 -8.143 1.00 0.00 H new ATOM 0 HG SER A 25 7.726 -7.373 -9.932 1.00 0.00 H new ATOM 336 N CYS A 26 5.689 -9.343 -7.370 1.00 0.00 N ATOM 337 CA CYS A 26 4.742 -10.431 -7.589 1.00 0.00 C ATOM 338 C CYS A 26 3.993 -10.768 -6.304 1.00 0.00 C ATOM 339 O CYS A 26 2.763 -10.800 -6.280 1.00 0.00 O ATOM 340 CB CYS A 26 5.470 -11.671 -8.110 1.00 0.00 C ATOM 341 SG CYS A 26 6.335 -11.416 -9.677 1.00 0.00 S ATOM 0 H CYS A 26 6.669 -9.627 -7.387 1.00 0.00 H new ATOM 0 HA CYS A 26 4.017 -10.104 -8.334 1.00 0.00 H new ATOM 0 HB2 CYS A 26 6.189 -11.999 -7.360 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.748 -12.478 -8.233 1.00 0.00 H new ATOM 0 HG CYS A 26 6.921 -12.520 -10.034 1.00 0.00 H new ATOM 347 N SER A 27 4.744 -11.020 -5.237 1.00 0.00 N ATOM 348 CA SER A 27 4.152 -11.360 -3.948 1.00 0.00 C ATOM 349 C SER A 27 2.852 -10.593 -3.728 1.00 0.00 C ATOM 350 O SER A 27 1.820 -11.178 -3.395 1.00 0.00 O ATOM 351 CB SER A 27 5.134 -11.057 -2.815 1.00 0.00 C ATOM 352 OG SER A 27 4.900 -11.897 -1.699 1.00 0.00 O ATOM 0 H SER A 27 5.764 -10.995 -5.239 1.00 0.00 H new ATOM 0 HA SER A 27 3.929 -12.427 -3.949 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.156 -11.194 -3.169 1.00 0.00 H new ATOM 0 HB3 SER A 27 5.037 -10.013 -2.515 1.00 0.00 H new ATOM 0 HG SER A 27 5.542 -11.685 -0.989 1.00 0.00 H new ATOM 358 N LEU A 28 2.908 -9.279 -3.918 1.00 0.00 N ATOM 359 CA LEU A 28 1.736 -8.429 -3.741 1.00 0.00 C ATOM 360 C LEU A 28 0.551 -8.963 -4.539 1.00 0.00 C ATOM 361 O LEU A 28 -0.541 -9.146 -4.002 1.00 0.00 O ATOM 362 CB LEU A 28 2.051 -6.996 -4.171 1.00 0.00 C ATOM 363 CG LEU A 28 0.846 -6.081 -4.393 1.00 0.00 C ATOM 364 CD1 LEU A 28 -0.016 -6.021 -3.142 1.00 0.00 C ATOM 365 CD2 LEU A 28 1.302 -4.686 -4.796 1.00 0.00 C ATOM 0 H LEU A 28 3.753 -8.779 -4.195 1.00 0.00 H new ATOM 0 HA LEU A 28 1.470 -8.434 -2.684 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.691 -6.543 -3.414 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.628 -7.034 -5.095 1.00 0.00 H new ATOM 0 HG LEU A 28 0.246 -6.493 -5.204 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.869 -5.365 -3.319 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.372 -7.022 -2.897 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.574 -5.633 -2.312 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.431 -4.049 -4.950 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.925 -4.265 -4.007 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.877 -4.744 -5.720 1.00 0.00 H new ATOM 377 N PHE A 29 0.775 -9.212 -5.825 1.00 0.00 N ATOM 378 CA PHE A 29 -0.274 -9.727 -6.698 1.00 0.00 C ATOM 379 C PHE A 29 -1.004 -10.894 -6.041 1.00 0.00 C ATOM 380 O PHE A 29 -2.234 -10.927 -5.999 1.00 0.00 O ATOM 381 CB PHE A 29 0.319 -10.170 -8.037 1.00 0.00 C ATOM 382 CG PHE A 29 -0.661 -10.117 -9.174 1.00 0.00 C ATOM 383 CD1 PHE A 29 -0.867 -8.939 -9.874 1.00 0.00 C ATOM 384 CD2 PHE A 29 -1.376 -11.244 -9.543 1.00 0.00 C ATOM 385 CE1 PHE A 29 -1.768 -8.886 -10.921 1.00 0.00 C ATOM 386 CE2 PHE A 29 -2.278 -11.198 -10.589 1.00 0.00 C ATOM 387 CZ PHE A 29 -2.475 -10.017 -11.278 1.00 0.00 C ATOM 0 H PHE A 29 1.673 -9.066 -6.286 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.992 -8.926 -6.874 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.173 -9.536 -8.274 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.695 -11.188 -7.939 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.317 -8.051 -9.598 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -1.227 -12.170 -9.007 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -1.919 -7.962 -11.459 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.828 -12.085 -10.868 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.181 -9.978 -12.095 1.00 0.00 H new ATOM 397 N LYS A 30 -0.238 -11.852 -5.530 1.00 0.00 N ATOM 398 CA LYS A 30 -0.809 -13.022 -4.874 1.00 0.00 C ATOM 399 C LYS A 30 -1.777 -12.608 -3.770 1.00 0.00 C ATOM 400 O LYS A 30 -2.710 -13.342 -3.442 1.00 0.00 O ATOM 401 CB LYS A 30 0.301 -13.899 -4.292 1.00 0.00 C ATOM 402 CG LYS A 30 -0.066 -15.370 -4.209 1.00 0.00 C ATOM 403 CD LYS A 30 1.164 -16.242 -4.020 1.00 0.00 C ATOM 404 CE LYS A 30 1.693 -16.159 -2.596 1.00 0.00 C ATOM 405 NZ LYS A 30 2.560 -17.321 -2.258 1.00 0.00 N ATOM 0 H LYS A 30 0.782 -11.841 -5.558 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.360 -13.594 -5.621 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.196 -13.791 -4.904 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.551 -13.539 -3.294 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.756 -15.528 -3.380 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.588 -15.668 -5.119 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.918 -17.277 -4.258 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.942 -15.931 -4.717 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.259 -15.236 -2.472 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.856 -16.116 -1.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.900 -17.227 -1.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.013 -18.201 -2.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.373 -17.348 -2.906 1.00 0.00 H new ATOM 419 N HIS A 31 -1.549 -11.428 -3.201 1.00 0.00 N ATOM 420 CA HIS A 31 -2.403 -10.917 -2.135 1.00 0.00 C ATOM 421 C HIS A 31 -3.550 -10.089 -2.708 1.00 0.00 C ATOM 422 O HIS A 31 -4.676 -10.142 -2.211 1.00 0.00 O ATOM 423 CB HIS A 31 -1.585 -10.070 -1.160 1.00 0.00 C ATOM 424 CG HIS A 31 -2.424 -9.260 -0.220 1.00 0.00 C ATOM 425 ND1 HIS A 31 -2.575 -9.575 1.114 1.00 0.00 N ATOM 426 CD2 HIS A 31 -3.157 -8.142 -0.427 1.00 0.00 C ATOM 427 CE1 HIS A 31 -3.367 -8.686 1.687 1.00 0.00 C ATOM 428 NE2 HIS A 31 -3.734 -7.805 0.773 1.00 0.00 N ATOM 0 H HIS A 31 -0.781 -10.809 -3.460 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.824 -11.768 -1.600 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.934 -10.725 -0.581 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.939 -9.400 -1.727 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.268 -7.613 -1.362 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.664 -8.680 2.725 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -4.346 -7.005 0.933 1.00 0.00 H new ATOM 436 N LEU A 32 -3.256 -9.324 -3.753 1.00 0.00 N ATOM 437 CA LEU A 32 -4.263 -8.484 -4.393 1.00 0.00 C ATOM 438 C LEU A 32 -5.491 -9.302 -4.777 1.00 0.00 C ATOM 439 O LEU A 32 -6.622 -8.827 -4.677 1.00 0.00 O ATOM 440 CB LEU A 32 -3.677 -7.808 -5.634 1.00 0.00 C ATOM 441 CG LEU A 32 -3.014 -6.449 -5.409 1.00 0.00 C ATOM 442 CD1 LEU A 32 -2.133 -6.082 -6.593 1.00 0.00 C ATOM 443 CD2 LEU A 32 -4.066 -5.375 -5.171 1.00 0.00 C ATOM 0 H LEU A 32 -2.329 -9.268 -4.175 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.569 -7.718 -3.680 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.941 -8.480 -6.076 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.475 -7.684 -6.366 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.385 -6.516 -4.522 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.670 -5.112 -6.415 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.357 -6.837 -6.717 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.740 -6.034 -7.497 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.576 -4.414 -5.013 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.722 -5.309 -6.039 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.655 -5.631 -4.290 1.00 0.00 H new ATOM 455 N ARG A 33 -5.261 -10.536 -5.215 1.00 0.00 N ATOM 456 CA ARG A 33 -6.348 -11.421 -5.613 1.00 0.00 C ATOM 457 C ARG A 33 -7.410 -11.503 -4.520 1.00 0.00 C ATOM 458 O ARG A 33 -8.597 -11.660 -4.804 1.00 0.00 O ATOM 459 CB ARG A 33 -5.810 -12.819 -5.922 1.00 0.00 C ATOM 460 CG ARG A 33 -5.234 -13.532 -4.710 1.00 0.00 C ATOM 461 CD ARG A 33 -6.295 -14.347 -3.988 1.00 0.00 C ATOM 462 NE ARG A 33 -6.879 -15.371 -4.850 1.00 0.00 N ATOM 463 CZ ARG A 33 -7.843 -16.198 -4.460 1.00 0.00 C ATOM 464 NH1 ARG A 33 -8.328 -16.122 -3.228 1.00 0.00 N ATOM 465 NH2 ARG A 33 -8.324 -17.103 -5.302 1.00 0.00 N ATOM 0 H ARG A 33 -4.331 -10.945 -5.303 1.00 0.00 H new ATOM 0 HA ARG A 33 -6.807 -11.009 -6.512 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.614 -13.424 -6.341 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.038 -12.741 -6.688 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.421 -14.187 -5.024 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.807 -12.800 -4.025 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.854 -14.820 -3.111 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.082 -13.682 -3.630 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.528 -15.456 -5.804 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.961 -15.427 -2.577 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.068 -16.758 -2.931 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.954 -17.165 -6.250 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.064 -17.737 -5.001 1.00 0.00 H new ATOM 479 N SER A 34 -6.973 -11.398 -3.269 1.00 0.00 N ATOM 480 CA SER A 34 -7.885 -11.465 -2.133 1.00 0.00 C ATOM 481 C SER A 34 -9.000 -10.433 -2.270 1.00 0.00 C ATOM 482 O SER A 34 -10.009 -10.495 -1.565 1.00 0.00 O ATOM 483 CB SER A 34 -7.122 -11.238 -0.826 1.00 0.00 C ATOM 484 OG SER A 34 -6.240 -12.314 -0.557 1.00 0.00 O ATOM 0 H SER A 34 -5.994 -11.266 -3.017 1.00 0.00 H new ATOM 0 HA SER A 34 -8.333 -12.458 -2.116 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.557 -10.308 -0.888 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.828 -11.128 -0.003 1.00 0.00 H new ATOM 0 HG SER A 34 -5.763 -12.144 0.282 1.00 0.00 H new ATOM 490 N HIS A 35 -8.812 -9.485 -3.182 1.00 0.00 N ATOM 491 CA HIS A 35 -9.802 -8.439 -3.412 1.00 0.00 C ATOM 492 C HIS A 35 -10.513 -8.648 -4.746 1.00 0.00 C ATOM 493 O HIS A 35 -11.667 -8.256 -4.912 1.00 0.00 O ATOM 494 CB HIS A 35 -9.136 -7.062 -3.387 1.00 0.00 C ATOM 495 CG HIS A 35 -8.278 -6.834 -2.181 1.00 0.00 C ATOM 496 ND1 HIS A 35 -8.748 -6.249 -1.023 1.00 0.00 N ATOM 497 CD2 HIS A 35 -6.974 -7.117 -1.955 1.00 0.00 C ATOM 498 CE1 HIS A 35 -7.769 -6.181 -0.139 1.00 0.00 C ATOM 499 NE2 HIS A 35 -6.682 -6.701 -0.679 1.00 0.00 N ATOM 0 H HIS A 35 -7.984 -9.419 -3.774 1.00 0.00 H new ATOM 0 HA HIS A 35 -10.542 -8.491 -2.613 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.527 -6.946 -4.283 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.908 -6.293 -3.424 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -9.702 -5.921 -0.873 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.290 -7.583 -2.649 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.845 -5.770 0.857 1.00 0.00 H new ATOM 507 N GLU A 36 -9.815 -9.268 -5.692 1.00 0.00 N ATOM 508 CA GLU A 36 -10.380 -9.528 -7.011 1.00 0.00 C ATOM 509 C GLU A 36 -11.506 -10.555 -6.928 1.00 0.00 C ATOM 510 O GLU A 36 -12.371 -10.616 -7.802 1.00 0.00 O ATOM 511 CB GLU A 36 -9.294 -10.023 -7.968 1.00 0.00 C ATOM 512 CG GLU A 36 -9.077 -11.526 -7.918 1.00 0.00 C ATOM 513 CD GLU A 36 -8.233 -12.032 -9.071 1.00 0.00 C ATOM 514 OE1 GLU A 36 -8.469 -11.596 -10.217 1.00 0.00 O ATOM 515 OE2 GLU A 36 -7.335 -12.865 -8.827 1.00 0.00 O ATOM 0 H GLU A 36 -8.858 -9.599 -5.570 1.00 0.00 H new ATOM 0 HA GLU A 36 -10.791 -8.593 -7.392 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.560 -9.737 -8.985 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.356 -9.521 -7.731 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -8.594 -11.788 -6.977 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -10.044 -12.030 -7.932 1.00 0.00 H new