USER MOD reduce.3.24.130724 H: found=0, std=0, add=405, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 407 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 19 GLN : amide:sc= 0.118 K(o=0.34,f=-2) USER MOD Set 1.2: A 26 SER OG : rot -82:sc= 0.226 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -1.28 K(o=-1.3,f=-8!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -168:sc= -0.0323 (180deg=-0.223) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.312 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.0182 X(o=-0.018,f=0) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 125:sc= 0.903 USER MOD Single : A 58 ASN : amide:sc= -0.019 X(o=-0.019,f=-0.12) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 116 N LEU A 9 -11.344 -4.723 -0.775 1.00 0.00 N ATOM 117 CA LEU A 9 -10.901 -3.483 -0.148 1.00 0.00 C ATOM 118 C LEU A 9 -10.177 -2.604 -1.161 1.00 0.00 C ATOM 119 O LEU A 9 -9.151 -2.997 -1.716 1.00 0.00 O ATOM 120 CB LEU A 9 -9.983 -3.786 1.041 1.00 0.00 C ATOM 121 CG LEU A 9 -9.818 -2.647 2.053 1.00 0.00 C ATOM 122 CD1 LEU A 9 -9.318 -3.187 3.382 1.00 0.00 C ATOM 123 CD2 LEU A 9 -8.865 -1.585 1.520 1.00 0.00 C ATOM 0 HA LEU A 9 -11.778 -2.947 0.215 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -10.371 -4.660 1.564 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.998 -4.054 0.658 1.00 0.00 H new ATOM 0 HG LEU A 9 -10.793 -2.185 2.209 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.206 -2.365 4.090 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.035 -3.909 3.774 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.354 -3.675 3.237 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.763 -0.786 2.255 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.889 -2.033 1.333 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.260 -1.175 0.591 1.00 0.00 H new ATOM 135 N VAL A 10 -10.713 -1.412 -1.391 1.00 0.00 N ATOM 136 CA VAL A 10 -10.122 -0.477 -2.339 1.00 0.00 C ATOM 137 C VAL A 10 -9.367 0.632 -1.615 1.00 0.00 C ATOM 138 O VAL A 10 -9.887 1.242 -0.680 1.00 0.00 O ATOM 139 CB VAL A 10 -11.197 0.152 -3.246 1.00 0.00 C ATOM 140 CG1 VAL A 10 -10.554 1.008 -4.327 1.00 0.00 C ATOM 141 CG2 VAL A 10 -12.077 -0.927 -3.860 1.00 0.00 C ATOM 0 H VAL A 10 -11.558 -1.070 -0.933 1.00 0.00 H new ATOM 0 HA VAL A 10 -9.424 -1.044 -2.955 1.00 0.00 H new ATOM 0 HB VAL A 10 -11.828 0.797 -2.635 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -11.330 1.443 -4.957 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.974 1.806 -3.863 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.896 0.390 -4.937 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -12.830 -0.463 -4.497 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -11.463 -1.602 -4.456 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -12.569 -1.490 -3.067 1.00 0.00 H new ATOM 151 N VAL A 11 -8.138 0.890 -2.054 1.00 0.00 N ATOM 152 CA VAL A 11 -7.311 1.925 -1.444 1.00 0.00 C ATOM 153 C VAL A 11 -6.826 2.925 -2.492 1.00 0.00 C ATOM 154 O VAL A 11 -6.818 2.631 -3.687 1.00 0.00 O ATOM 155 CB VAL A 11 -6.097 1.313 -0.712 1.00 0.00 C ATOM 156 CG1 VAL A 11 -5.021 0.884 -1.701 1.00 0.00 C ATOM 157 CG2 VAL A 11 -5.540 2.291 0.309 1.00 0.00 C ATOM 0 H VAL A 11 -7.694 0.397 -2.829 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.931 2.447 -0.715 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.434 0.422 -0.182 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.178 0.457 -1.158 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.430 0.138 -2.382 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -4.684 1.750 -2.271 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -4.685 1.842 0.815 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.224 3.204 -0.196 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -6.311 2.530 1.042 1.00 0.00 H new ATOM 167 N ARG A 12 -6.422 4.107 -2.035 1.00 0.00 N ATOM 168 CA ARG A 12 -5.940 5.150 -2.933 1.00 0.00 C ATOM 169 C ARG A 12 -4.614 5.726 -2.447 1.00 0.00 C ATOM 170 O ARG A 12 -4.444 6.005 -1.258 1.00 0.00 O ATOM 171 CB ARG A 12 -6.978 6.268 -3.053 1.00 0.00 C ATOM 172 CG ARG A 12 -6.570 7.381 -4.004 1.00 0.00 C ATOM 173 CD ARG A 12 -7.593 8.504 -4.016 1.00 0.00 C ATOM 174 NE ARG A 12 -7.662 9.193 -2.730 1.00 0.00 N ATOM 175 CZ ARG A 12 -8.631 10.041 -2.397 1.00 0.00 C ATOM 176 NH1 ARG A 12 -9.613 10.303 -3.252 1.00 0.00 N ATOM 177 NH2 ARG A 12 -8.620 10.628 -1.208 1.00 0.00 N ATOM 0 H ARG A 12 -6.419 4.366 -1.048 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.780 4.700 -3.913 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -7.922 5.841 -3.392 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.157 6.693 -2.065 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.598 7.776 -3.708 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.458 6.978 -5.011 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -7.337 9.219 -4.798 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -8.574 8.099 -4.264 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.925 9.014 -2.048 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -9.626 9.853 -4.167 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -10.354 10.954 -2.993 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -7.868 10.429 -0.548 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.363 11.278 -0.953 1.00 0.00 H new ATOM 191 N ALA A 13 -3.680 5.899 -3.375 1.00 0.00 N ATOM 192 CA ALA A 13 -2.367 6.447 -3.053 1.00 0.00 C ATOM 193 C ALA A 13 -2.486 7.848 -2.466 1.00 0.00 C ATOM 194 O ALA A 13 -3.233 8.683 -2.978 1.00 0.00 O ATOM 195 CB ALA A 13 -1.495 6.471 -4.297 1.00 0.00 C ATOM 0 H ALA A 13 -3.808 5.667 -4.360 1.00 0.00 H new ATOM 0 HA ALA A 13 -1.904 5.806 -2.303 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.517 6.882 -4.048 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.377 5.457 -4.678 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.966 7.092 -5.059 1.00 0.00 H new ATOM 201 N LYS A 14 -1.747 8.103 -1.390 1.00 0.00 N ATOM 202 CA LYS A 14 -1.772 9.410 -0.742 1.00 0.00 C ATOM 203 C LYS A 14 -0.628 10.285 -1.243 1.00 0.00 C ATOM 204 O LYS A 14 -0.857 11.347 -1.825 1.00 0.00 O ATOM 205 CB LYS A 14 -1.683 9.260 0.779 1.00 0.00 C ATOM 206 CG LYS A 14 -2.845 8.489 1.388 1.00 0.00 C ATOM 207 CD LYS A 14 -2.746 8.433 2.906 1.00 0.00 C ATOM 208 CE LYS A 14 -3.033 9.787 3.535 1.00 0.00 C ATOM 209 NZ LYS A 14 -2.991 9.732 5.022 1.00 0.00 N ATOM 0 H LYS A 14 -1.126 7.424 -0.950 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.717 9.891 -0.995 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.751 8.754 1.031 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.640 10.251 1.231 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.785 8.960 1.101 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.861 7.476 0.986 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.451 7.696 3.290 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.749 8.101 3.194 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.303 10.514 3.179 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.014 10.136 3.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.192 10.676 5.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.705 9.057 5.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.047 9.424 5.331 1.00 0.00 H new ATOM 223 N PHE A 15 0.603 9.835 -1.016 1.00 0.00 N ATOM 224 CA PHE A 15 1.781 10.580 -1.445 1.00 0.00 C ATOM 225 C PHE A 15 2.440 9.911 -2.649 1.00 0.00 C ATOM 226 O PHE A 15 2.139 8.762 -2.976 1.00 0.00 O ATOM 227 CB PHE A 15 2.788 10.696 -0.298 1.00 0.00 C ATOM 228 CG PHE A 15 2.169 11.115 1.006 1.00 0.00 C ATOM 229 CD1 PHE A 15 1.456 12.300 1.104 1.00 0.00 C ATOM 230 CD2 PHE A 15 2.293 10.318 2.133 1.00 0.00 C ATOM 231 CE1 PHE A 15 0.882 12.683 2.302 1.00 0.00 C ATOM 232 CE2 PHE A 15 1.721 10.695 3.332 1.00 0.00 C ATOM 233 CZ PHE A 15 1.013 11.879 3.417 1.00 0.00 C ATOM 0 H PHE A 15 0.810 8.958 -0.537 1.00 0.00 H new ATOM 0 HA PHE A 15 1.459 11.579 -1.737 1.00 0.00 H new ATOM 0 HB2 PHE A 15 3.284 9.735 -0.163 1.00 0.00 H new ATOM 0 HB3 PHE A 15 3.558 11.417 -0.573 1.00 0.00 H new ATOM 0 HD1 PHE A 15 1.348 12.931 0.234 1.00 0.00 H new ATOM 0 HD2 PHE A 15 2.844 9.391 2.073 1.00 0.00 H new ATOM 0 HE1 PHE A 15 0.332 13.610 2.366 1.00 0.00 H new ATOM 0 HE2 PHE A 15 1.827 10.065 4.203 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.563 12.175 4.353 1.00 0.00 H new ATOM 243 N ASN A 16 3.342 10.638 -3.304 1.00 0.00 N ATOM 244 CA ASN A 16 4.046 10.119 -4.472 1.00 0.00 C ATOM 245 C ASN A 16 5.128 9.124 -4.062 1.00 0.00 C ATOM 246 O ASN A 16 6.182 9.512 -3.557 1.00 0.00 O ATOM 247 CB ASN A 16 4.670 11.267 -5.267 1.00 0.00 C ATOM 248 CG ASN A 16 3.637 12.269 -5.743 1.00 0.00 C ATOM 249 OD1 ASN A 16 2.483 11.919 -5.994 1.00 0.00 O ATOM 250 ND2 ASN A 16 4.047 13.526 -5.868 1.00 0.00 N ATOM 0 H ASN A 16 3.602 11.590 -3.045 1.00 0.00 H new ATOM 0 HA ASN A 16 3.321 9.600 -5.099 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.407 11.776 -4.646 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.203 10.862 -6.127 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.396 14.246 -6.183 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.012 13.772 -5.649 1.00 0.00 H new ATOM 257 N PHE A 17 4.857 7.840 -4.281 1.00 0.00 N ATOM 258 CA PHE A 17 5.805 6.787 -3.933 1.00 0.00 C ATOM 259 C PHE A 17 6.643 6.387 -5.145 1.00 0.00 C ATOM 260 O PHE A 17 6.134 6.302 -6.262 1.00 0.00 O ATOM 261 CB PHE A 17 5.061 5.566 -3.388 1.00 0.00 C ATOM 262 CG PHE A 17 5.925 4.645 -2.572 1.00 0.00 C ATOM 263 CD1 PHE A 17 6.832 3.797 -3.185 1.00 0.00 C ATOM 264 CD2 PHE A 17 5.825 4.627 -1.190 1.00 0.00 C ATOM 265 CE1 PHE A 17 7.626 2.949 -2.436 1.00 0.00 C ATOM 266 CE2 PHE A 17 6.615 3.780 -0.435 1.00 0.00 C ATOM 267 CZ PHE A 17 7.516 2.941 -1.059 1.00 0.00 C ATOM 0 H PHE A 17 3.989 7.504 -4.698 1.00 0.00 H new ATOM 0 HA PHE A 17 6.474 7.172 -3.163 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.226 5.905 -2.775 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.637 5.007 -4.223 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.920 3.798 -4.261 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.122 5.282 -0.697 1.00 0.00 H new ATOM 0 HE1 PHE A 17 8.331 2.294 -2.926 1.00 0.00 H new ATOM 0 HE2 PHE A 17 6.527 3.775 0.641 1.00 0.00 H new ATOM 0 HZ PHE A 17 8.134 2.279 -0.471 1.00 0.00 H new ATOM 277 N GLN A 18 7.930 6.140 -4.916 1.00 0.00 N ATOM 278 CA GLN A 18 8.838 5.746 -5.989 1.00 0.00 C ATOM 279 C GLN A 18 9.496 4.404 -5.678 1.00 0.00 C ATOM 280 O GLN A 18 10.123 4.237 -4.632 1.00 0.00 O ATOM 281 CB GLN A 18 9.910 6.817 -6.198 1.00 0.00 C ATOM 282 CG GLN A 18 9.353 8.162 -6.637 1.00 0.00 C ATOM 283 CD GLN A 18 10.424 9.227 -6.761 1.00 0.00 C ATOM 284 OE1 GLN A 18 11.435 9.191 -6.058 1.00 0.00 O ATOM 285 NE2 GLN A 18 10.208 10.183 -7.657 1.00 0.00 N ATOM 0 H GLN A 18 8.368 6.206 -3.997 1.00 0.00 H new ATOM 0 HA GLN A 18 8.256 5.642 -6.905 1.00 0.00 H new ATOM 0 HB2 GLN A 18 10.465 6.949 -5.269 1.00 0.00 H new ATOM 0 HB3 GLN A 18 10.620 6.466 -6.946 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.849 8.046 -7.597 1.00 0.00 H new ATOM 0 HG3 GLN A 18 8.601 8.491 -5.920 1.00 0.00 H new ATOM 0 HE21 GLN A 18 9.356 10.173 -8.218 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.894 10.927 -7.784 1.00 0.00 H new ATOM 294 N GLN A 19 9.352 3.451 -6.596 1.00 0.00 N ATOM 295 CA GLN A 19 9.928 2.122 -6.417 1.00 0.00 C ATOM 296 C GLN A 19 11.357 2.065 -6.944 1.00 0.00 C ATOM 297 O GLN A 19 11.853 3.026 -7.534 1.00 0.00 O ATOM 298 CB GLN A 19 9.075 1.070 -7.129 1.00 0.00 C ATOM 299 CG GLN A 19 9.054 1.227 -8.642 1.00 0.00 C ATOM 300 CD GLN A 19 8.191 0.184 -9.325 1.00 0.00 C ATOM 301 OE1 GLN A 19 7.209 -0.294 -8.759 1.00 0.00 O ATOM 302 NE2 GLN A 19 8.557 -0.174 -10.550 1.00 0.00 N ATOM 0 H GLN A 19 8.842 3.575 -7.470 1.00 0.00 H new ATOM 0 HA GLN A 19 9.945 1.909 -5.348 1.00 0.00 H new ATOM 0 HB2 GLN A 19 9.453 0.078 -6.880 1.00 0.00 H new ATOM 0 HB3 GLN A 19 8.054 1.126 -6.752 1.00 0.00 H new ATOM 0 HG2 GLN A 19 8.685 2.221 -8.895 1.00 0.00 H new ATOM 0 HG3 GLN A 19 10.072 1.158 -9.025 1.00 0.00 H new ATOM 0 HE21 GLN A 19 9.379 0.249 -10.981 1.00 0.00 H new ATOM 0 HE22 GLN A 19 8.016 -0.872 -11.060 1.00 0.00 H new ATOM 311 N THR A 20 12.012 0.928 -6.728 1.00 0.00 N ATOM 312 CA THR A 20 13.381 0.732 -7.184 1.00 0.00 C ATOM 313 C THR A 20 13.480 -0.489 -8.094 1.00 0.00 C ATOM 314 O THR A 20 14.455 -0.653 -8.826 1.00 0.00 O ATOM 315 CB THR A 20 14.349 0.557 -5.999 1.00 0.00 C ATOM 316 OG1 THR A 20 13.986 -0.600 -5.238 1.00 0.00 O ATOM 317 CG2 THR A 20 14.335 1.785 -5.102 1.00 0.00 C ATOM 0 H THR A 20 11.614 0.127 -6.238 1.00 0.00 H new ATOM 0 HA THR A 20 13.664 1.625 -7.741 1.00 0.00 H new ATOM 0 HB THR A 20 15.356 0.429 -6.397 1.00 0.00 H new ATOM 0 HG1 THR A 20 14.607 -0.706 -4.487 1.00 0.00 H new ATOM 0 HG21 THR A 20 15.026 1.637 -4.272 1.00 0.00 H new ATOM 0 HG22 THR A 20 14.640 2.659 -5.677 1.00 0.00 H new ATOM 0 HG23 THR A 20 13.329 1.940 -4.713 1.00 0.00 H new ATOM 325 N ASN A 21 12.460 -1.341 -8.039 1.00 0.00 N ATOM 326 CA ASN A 21 12.425 -2.547 -8.859 1.00 0.00 C ATOM 327 C ASN A 21 10.984 -2.969 -9.137 1.00 0.00 C ATOM 328 O ASN A 21 10.044 -2.403 -8.577 1.00 0.00 O ATOM 329 CB ASN A 21 13.182 -3.682 -8.165 1.00 0.00 C ATOM 330 CG ASN A 21 13.470 -4.841 -9.099 1.00 0.00 C ATOM 331 OD1 ASN A 21 12.683 -5.782 -9.200 1.00 0.00 O ATOM 332 ND2 ASN A 21 14.601 -4.777 -9.791 1.00 0.00 N ATOM 0 H ASN A 21 11.647 -1.218 -7.435 1.00 0.00 H new ATOM 0 HA ASN A 21 12.910 -2.329 -9.810 1.00 0.00 H new ATOM 0 HB2 ASN A 21 14.121 -3.298 -7.766 1.00 0.00 H new ATOM 0 HB3 ASN A 21 12.598 -4.039 -7.317 1.00 0.00 H new ATOM 0 HD21 ASN A 21 14.846 -5.527 -10.437 1.00 0.00 H new ATOM 0 HD22 ASN A 21 15.225 -3.978 -9.676 1.00 0.00 H new ATOM 339 N GLU A 22 10.816 -3.965 -10.005 1.00 0.00 N ATOM 340 CA GLU A 22 9.487 -4.457 -10.357 1.00 0.00 C ATOM 341 C GLU A 22 8.873 -5.253 -9.208 1.00 0.00 C ATOM 342 O GLU A 22 7.652 -5.288 -9.051 1.00 0.00 O ATOM 343 CB GLU A 22 9.558 -5.324 -11.617 1.00 0.00 C ATOM 344 CG GLU A 22 8.199 -5.812 -12.094 1.00 0.00 C ATOM 345 CD GLU A 22 8.276 -6.568 -13.407 1.00 0.00 C ATOM 346 OE1 GLU A 22 8.182 -5.921 -14.471 1.00 0.00 O ATOM 347 OE2 GLU A 22 8.430 -7.807 -13.371 1.00 0.00 O ATOM 0 H GLU A 22 11.582 -4.446 -10.476 1.00 0.00 H new ATOM 0 HA GLU A 22 8.850 -3.594 -10.553 1.00 0.00 H new ATOM 0 HB2 GLU A 22 10.031 -4.753 -12.416 1.00 0.00 H new ATOM 0 HB3 GLU A 22 10.196 -6.185 -11.420 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.762 -6.458 -11.333 1.00 0.00 H new ATOM 0 HG3 GLU A 22 7.531 -4.958 -12.210 1.00 0.00 H new ATOM 354 N ASP A 23 9.724 -5.893 -8.409 1.00 0.00 N ATOM 355 CA ASP A 23 9.256 -6.685 -7.274 1.00 0.00 C ATOM 356 C ASP A 23 8.438 -5.826 -6.317 1.00 0.00 C ATOM 357 O ASP A 23 7.566 -6.327 -5.608 1.00 0.00 O ATOM 358 CB ASP A 23 10.438 -7.312 -6.533 1.00 0.00 C ATOM 359 CG ASP A 23 11.203 -8.302 -7.391 1.00 0.00 C ATOM 360 OD1 ASP A 23 10.669 -9.401 -7.648 1.00 0.00 O ATOM 361 OD2 ASP A 23 12.337 -7.980 -7.802 1.00 0.00 O ATOM 0 H ASP A 23 10.737 -5.879 -8.526 1.00 0.00 H new ATOM 0 HA ASP A 23 8.619 -7.482 -7.658 1.00 0.00 H new ATOM 0 HB2 ASP A 23 11.115 -6.524 -6.202 1.00 0.00 H new ATOM 0 HB3 ASP A 23 10.075 -7.817 -5.638 1.00 0.00 H new ATOM 366 N GLU A 24 8.727 -4.528 -6.302 1.00 0.00 N ATOM 367 CA GLU A 24 8.017 -3.596 -5.436 1.00 0.00 C ATOM 368 C GLU A 24 6.909 -2.888 -6.209 1.00 0.00 C ATOM 369 O GLU A 24 7.032 -2.655 -7.410 1.00 0.00 O ATOM 370 CB GLU A 24 8.990 -2.569 -4.853 1.00 0.00 C ATOM 371 CG GLU A 24 8.380 -1.695 -3.770 1.00 0.00 C ATOM 372 CD GLU A 24 9.367 -0.696 -3.202 1.00 0.00 C ATOM 373 OE1 GLU A 24 10.094 -1.053 -2.249 1.00 0.00 O ATOM 374 OE2 GLU A 24 9.415 0.445 -3.708 1.00 0.00 O ATOM 0 H GLU A 24 9.449 -4.099 -6.881 1.00 0.00 H new ATOM 0 HA GLU A 24 7.567 -4.159 -4.618 1.00 0.00 H new ATOM 0 HB2 GLU A 24 9.853 -3.092 -4.442 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.357 -1.932 -5.658 1.00 0.00 H new ATOM 0 HG2 GLU A 24 7.523 -1.160 -4.180 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.006 -2.328 -2.965 1.00 0.00 H new ATOM 381 N LEU A 25 5.826 -2.551 -5.514 1.00 0.00 N ATOM 382 CA LEU A 25 4.694 -1.879 -6.143 1.00 0.00 C ATOM 383 C LEU A 25 4.746 -0.372 -5.909 1.00 0.00 C ATOM 384 O LEU A 25 4.725 0.092 -4.769 1.00 0.00 O ATOM 385 CB LEU A 25 3.379 -2.454 -5.605 1.00 0.00 C ATOM 386 CG LEU A 25 2.120 -2.061 -6.382 1.00 0.00 C ATOM 387 CD1 LEU A 25 1.040 -3.119 -6.211 1.00 0.00 C ATOM 388 CD2 LEU A 25 1.603 -0.705 -5.924 1.00 0.00 C ATOM 0 H LEU A 25 5.709 -2.732 -4.517 1.00 0.00 H new ATOM 0 HA LEU A 25 4.749 -2.053 -7.218 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.455 -3.541 -5.597 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.260 -2.135 -4.570 1.00 0.00 H new ATOM 0 HG LEU A 25 2.380 -1.991 -7.438 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.151 -2.825 -6.769 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.405 -4.075 -6.586 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.789 -3.216 -5.155 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.708 -0.447 -6.490 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.361 -0.748 -4.862 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.369 0.052 -6.091 1.00 0.00 H new ATOM 400 N SER A 26 4.814 0.386 -7.001 1.00 0.00 N ATOM 401 CA SER A 26 4.858 1.843 -6.924 1.00 0.00 C ATOM 402 C SER A 26 3.459 2.426 -7.076 1.00 0.00 C ATOM 403 O SER A 26 2.555 1.761 -7.582 1.00 0.00 O ATOM 404 CB SER A 26 5.778 2.404 -8.008 1.00 0.00 C ATOM 405 OG SER A 26 5.374 1.967 -9.295 1.00 0.00 O ATOM 0 H SER A 26 4.840 0.014 -7.950 1.00 0.00 H new ATOM 0 HA SER A 26 5.251 2.125 -5.947 1.00 0.00 H new ATOM 0 HB2 SER A 26 5.768 3.493 -7.970 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.804 2.088 -7.818 1.00 0.00 H new ATOM 0 HG SER A 26 5.728 1.068 -9.461 1.00 0.00 H new ATOM 411 N PHE A 27 3.281 3.669 -6.641 1.00 0.00 N ATOM 412 CA PHE A 27 1.980 4.322 -6.737 1.00 0.00 C ATOM 413 C PHE A 27 2.091 5.826 -6.520 1.00 0.00 C ATOM 414 O PHE A 27 2.940 6.297 -5.764 1.00 0.00 O ATOM 415 CB PHE A 27 1.007 3.719 -5.722 1.00 0.00 C ATOM 416 CG PHE A 27 1.550 3.659 -4.322 1.00 0.00 C ATOM 417 CD1 PHE A 27 1.386 4.726 -3.453 1.00 0.00 C ATOM 418 CD2 PHE A 27 2.220 2.533 -3.874 1.00 0.00 C ATOM 419 CE1 PHE A 27 1.880 4.671 -2.165 1.00 0.00 C ATOM 420 CE2 PHE A 27 2.718 2.473 -2.586 1.00 0.00 C ATOM 421 CZ PHE A 27 2.547 3.543 -1.729 1.00 0.00 C ATOM 0 H PHE A 27 4.014 4.241 -6.222 1.00 0.00 H new ATOM 0 HA PHE A 27 1.600 4.154 -7.745 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.088 4.306 -5.720 1.00 0.00 H new ATOM 0 HB3 PHE A 27 0.741 2.712 -6.042 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.865 5.611 -3.787 1.00 0.00 H new ATOM 0 HD2 PHE A 27 2.355 1.692 -4.538 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.745 5.510 -1.498 1.00 0.00 H new ATOM 0 HE2 PHE A 27 3.241 1.590 -2.250 1.00 0.00 H new ATOM 0 HZ PHE A 27 2.934 3.498 -0.722 1.00 0.00 H new ATOM 431 N SER A 28 1.222 6.573 -7.194 1.00 0.00 N ATOM 432 CA SER A 28 1.199 8.026 -7.081 1.00 0.00 C ATOM 433 C SER A 28 -0.222 8.512 -6.817 1.00 0.00 C ATOM 434 O SER A 28 -1.187 7.815 -7.129 1.00 0.00 O ATOM 435 CB SER A 28 1.746 8.668 -8.357 1.00 0.00 C ATOM 436 OG SER A 28 3.090 8.283 -8.586 1.00 0.00 O ATOM 0 H SER A 28 0.520 6.192 -7.828 1.00 0.00 H new ATOM 0 HA SER A 28 1.832 8.319 -6.244 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.131 8.375 -9.208 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.684 9.753 -8.277 1.00 0.00 H new ATOM 0 HG SER A 28 3.416 8.705 -9.408 1.00 0.00 H new ATOM 442 N LYS A 29 -0.342 9.702 -6.233 1.00 0.00 N ATOM 443 CA LYS A 29 -1.649 10.281 -5.924 1.00 0.00 C ATOM 444 C LYS A 29 -2.614 10.135 -7.100 1.00 0.00 C ATOM 445 O LYS A 29 -2.524 10.869 -8.084 1.00 0.00 O ATOM 446 CB LYS A 29 -1.501 11.758 -5.550 1.00 0.00 C ATOM 447 CG LYS A 29 -2.799 12.400 -5.086 1.00 0.00 C ATOM 448 CD LYS A 29 -2.600 13.865 -4.735 1.00 0.00 C ATOM 449 CE LYS A 29 -3.884 14.495 -4.219 1.00 0.00 C ATOM 450 NZ LYS A 29 -4.985 14.410 -5.217 1.00 0.00 N ATOM 0 H LYS A 29 0.450 10.285 -5.964 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.062 9.736 -5.076 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.756 11.851 -4.760 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -1.122 12.307 -6.412 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -3.551 12.311 -5.870 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -3.181 11.865 -4.216 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -1.820 13.956 -3.979 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -2.256 14.407 -5.616 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -4.189 13.996 -3.299 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.701 15.540 -3.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -5.772 15.020 -4.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -4.637 14.724 -6.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -5.316 13.427 -5.286 1.00 0.00 H new ATOM 464 N GLY A 30 -3.535 9.179 -6.990 1.00 0.00 N ATOM 465 CA GLY A 30 -4.504 8.954 -8.049 1.00 0.00 C ATOM 466 C GLY A 30 -4.659 7.486 -8.401 1.00 0.00 C ATOM 467 O GLY A 30 -5.773 7.006 -8.610 1.00 0.00 O ATOM 0 H GLY A 30 -3.627 8.557 -6.187 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.471 9.353 -7.742 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -4.199 9.506 -8.938 1.00 0.00 H new ATOM 471 N ASP A 31 -3.537 6.774 -8.471 1.00 0.00 N ATOM 472 CA ASP A 31 -3.549 5.352 -8.802 1.00 0.00 C ATOM 473 C ASP A 31 -4.400 4.561 -7.814 1.00 0.00 C ATOM 474 O ASP A 31 -4.148 4.577 -6.608 1.00 0.00 O ATOM 475 CB ASP A 31 -2.122 4.802 -8.818 1.00 0.00 C ATOM 476 CG ASP A 31 -1.265 5.449 -9.889 1.00 0.00 C ATOM 477 OD1 ASP A 31 -0.653 6.500 -9.604 1.00 0.00 O ATOM 478 OD2 ASP A 31 -1.207 4.906 -11.012 1.00 0.00 O ATOM 0 H ASP A 31 -2.608 7.159 -8.303 1.00 0.00 H new ATOM 0 HA ASP A 31 -3.989 5.242 -9.793 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -1.663 4.963 -7.843 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -2.152 3.725 -8.982 1.00 0.00 H new ATOM 483 N VAL A 32 -5.409 3.869 -8.334 1.00 0.00 N ATOM 484 CA VAL A 32 -6.299 3.063 -7.506 1.00 0.00 C ATOM 485 C VAL A 32 -5.787 1.630 -7.407 1.00 0.00 C ATOM 486 O VAL A 32 -5.682 0.931 -8.415 1.00 0.00 O ATOM 487 CB VAL A 32 -7.732 3.045 -8.070 1.00 0.00 C ATOM 488 CG1 VAL A 32 -8.693 2.429 -7.065 1.00 0.00 C ATOM 489 CG2 VAL A 32 -8.176 4.451 -8.454 1.00 0.00 C ATOM 0 H VAL A 32 -5.631 3.851 -9.329 1.00 0.00 H new ATOM 0 HA VAL A 32 -6.317 3.518 -6.515 1.00 0.00 H new ATOM 0 HB VAL A 32 -7.740 2.430 -8.970 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -9.701 2.425 -7.481 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -8.386 1.406 -6.848 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -8.682 3.014 -6.145 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -9.191 4.417 -8.850 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -8.152 5.093 -7.574 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -7.503 4.850 -9.213 1.00 0.00 H new ATOM 499 N ILE A 33 -5.481 1.190 -6.190 1.00 0.00 N ATOM 500 CA ILE A 33 -4.966 -0.159 -5.979 1.00 0.00 C ATOM 501 C ILE A 33 -5.987 -1.048 -5.278 1.00 0.00 C ATOM 502 O ILE A 33 -6.679 -0.613 -4.356 1.00 0.00 O ATOM 503 CB ILE A 33 -3.666 -0.140 -5.150 1.00 0.00 C ATOM 504 CG1 ILE A 33 -2.652 0.819 -5.777 1.00 0.00 C ATOM 505 CG2 ILE A 33 -3.081 -1.544 -5.049 1.00 0.00 C ATOM 506 CD1 ILE A 33 -1.404 1.014 -4.942 1.00 0.00 C ATOM 0 H ILE A 33 -5.580 1.744 -5.339 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.758 -0.569 -6.967 1.00 0.00 H new ATOM 0 HB ILE A 33 -3.898 0.210 -4.144 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.367 0.441 -6.759 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -3.129 1.787 -5.934 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.164 -1.515 -4.461 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.801 -2.204 -4.565 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.859 -1.919 -6.048 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -0.731 1.706 -5.449 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.677 1.421 -3.969 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -0.903 0.055 -4.806 1.00 0.00 H new ATOM 518 N HIS A 34 -6.073 -2.298 -5.724 1.00 0.00 N ATOM 519 CA HIS A 34 -6.996 -3.261 -5.137 1.00 0.00 C ATOM 520 C HIS A 34 -6.293 -4.080 -4.059 1.00 0.00 C ATOM 521 O HIS A 34 -5.483 -4.956 -4.363 1.00 0.00 O ATOM 522 CB HIS A 34 -7.561 -4.186 -6.218 1.00 0.00 C ATOM 523 CG HIS A 34 -8.368 -3.469 -7.257 1.00 0.00 C ATOM 524 ND1 HIS A 34 -7.834 -3.014 -8.445 1.00 0.00 N ATOM 525 CD2 HIS A 34 -9.679 -3.129 -7.282 1.00 0.00 C ATOM 526 CE1 HIS A 34 -8.781 -2.425 -9.154 1.00 0.00 C ATOM 527 NE2 HIS A 34 -9.909 -2.482 -8.471 1.00 0.00 N ATOM 0 H HIS A 34 -5.513 -2.667 -6.492 1.00 0.00 H new ATOM 0 HA HIS A 34 -7.821 -2.715 -4.679 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -6.737 -4.708 -6.705 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -8.184 -4.945 -5.746 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -10.408 -3.329 -6.510 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -8.654 -1.974 -10.127 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -10.806 -2.106 -8.777 1.00 0.00 H new ATOM 536 N VAL A 35 -6.603 -3.785 -2.800 1.00 0.00 N ATOM 537 CA VAL A 35 -5.989 -4.487 -1.678 1.00 0.00 C ATOM 538 C VAL A 35 -6.557 -5.893 -1.521 1.00 0.00 C ATOM 539 O VAL A 35 -7.761 -6.072 -1.339 1.00 0.00 O ATOM 540 CB VAL A 35 -6.187 -3.723 -0.356 1.00 0.00 C ATOM 541 CG1 VAL A 35 -5.361 -4.355 0.756 1.00 0.00 C ATOM 542 CG2 VAL A 35 -5.828 -2.254 -0.526 1.00 0.00 C ATOM 0 H VAL A 35 -7.275 -3.066 -2.532 1.00 0.00 H new ATOM 0 HA VAL A 35 -4.924 -4.551 -1.900 1.00 0.00 H new ATOM 0 HB VAL A 35 -7.239 -3.786 -0.078 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -5.514 -3.801 1.682 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -5.672 -5.390 0.896 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -4.305 -4.326 0.486 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -5.975 -1.732 0.419 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -4.785 -2.167 -0.830 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -6.467 -1.809 -1.289 1.00 0.00 H new ATOM 552 N THR A 36 -5.678 -6.884 -1.582 1.00 0.00 N ATOM 553 CA THR A 36 -6.083 -8.276 -1.440 1.00 0.00 C ATOM 554 C THR A 36 -5.627 -8.824 -0.094 1.00 0.00 C ATOM 555 O THR A 36 -6.429 -9.338 0.685 1.00 0.00 O ATOM 556 CB THR A 36 -5.502 -9.149 -2.567 1.00 0.00 C ATOM 557 OG1 THR A 36 -4.070 -9.128 -2.518 1.00 0.00 O ATOM 558 CG2 THR A 36 -5.973 -8.656 -3.927 1.00 0.00 C ATOM 0 H THR A 36 -4.678 -6.749 -1.729 1.00 0.00 H new ATOM 0 HA THR A 36 -7.171 -8.309 -1.502 1.00 0.00 H new ATOM 0 HB THR A 36 -5.854 -10.170 -2.423 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.710 -9.687 -3.238 1.00 0.00 H new ATOM 0 HG21 THR A 36 -5.551 -9.287 -4.709 1.00 0.00 H new ATOM 0 HG22 THR A 36 -7.061 -8.700 -3.973 1.00 0.00 H new ATOM 0 HG23 THR A 36 -5.645 -7.627 -4.075 1.00 0.00 H new ATOM 566 N ARG A 37 -4.329 -8.709 0.171 1.00 0.00 N ATOM 567 CA ARG A 37 -3.760 -9.178 1.428 1.00 0.00 C ATOM 568 C ARG A 37 -3.709 -8.041 2.443 1.00 0.00 C ATOM 569 O ARG A 37 -2.735 -7.288 2.496 1.00 0.00 O ATOM 570 CB ARG A 37 -2.358 -9.747 1.204 1.00 0.00 C ATOM 571 CG ARG A 37 -2.320 -10.907 0.226 1.00 0.00 C ATOM 572 CD ARG A 37 -0.923 -11.493 0.122 1.00 0.00 C ATOM 573 NE ARG A 37 -0.529 -12.187 1.344 1.00 0.00 N ATOM 574 CZ ARG A 37 0.567 -12.933 1.452 1.00 0.00 C ATOM 575 NH1 ARG A 37 1.375 -13.084 0.410 1.00 0.00 N ATOM 576 NH2 ARG A 37 0.854 -13.529 2.601 1.00 0.00 N ATOM 0 H ARG A 37 -3.652 -8.295 -0.469 1.00 0.00 H new ATOM 0 HA ARG A 37 -4.398 -9.971 1.819 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.707 -8.953 0.838 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -1.952 -10.076 2.160 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -3.018 -11.680 0.547 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.649 -10.569 -0.756 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -0.882 -12.186 -0.718 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -0.210 -10.696 -0.088 1.00 0.00 H new ATOM 0 HE ARG A 37 -1.129 -12.095 2.163 1.00 0.00 H new ATOM 0 HH11 ARG A 37 1.156 -12.628 -0.476 1.00 0.00 H new ATOM 0 HH12 ARG A 37 2.215 -13.656 0.495 1.00 0.00 H new ATOM 0 HH21 ARG A 37 0.234 -13.416 3.403 1.00 0.00 H new ATOM 0 HH22 ARG A 37 1.695 -14.101 2.683 1.00 0.00 H new ATOM 590 N VAL A 38 -4.762 -7.917 3.244 1.00 0.00 N ATOM 591 CA VAL A 38 -4.835 -6.867 4.253 1.00 0.00 C ATOM 592 C VAL A 38 -4.675 -7.442 5.658 1.00 0.00 C ATOM 593 O VAL A 38 -5.555 -8.138 6.164 1.00 0.00 O ATOM 594 CB VAL A 38 -6.163 -6.084 4.155 1.00 0.00 C ATOM 595 CG1 VAL A 38 -7.347 -7.035 4.065 1.00 0.00 C ATOM 596 CG2 VAL A 38 -6.324 -5.136 5.335 1.00 0.00 C ATOM 0 H VAL A 38 -5.576 -8.531 3.214 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.012 -6.178 4.060 1.00 0.00 H new ATOM 0 HB VAL A 38 -6.134 -5.488 3.243 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -8.271 -6.460 3.997 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -7.244 -7.662 3.179 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -7.376 -7.665 4.954 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -7.267 -4.597 5.242 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -6.322 -5.707 6.263 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -5.498 -4.424 5.345 1.00 0.00 H new ATOM 650 N TRP A 43 2.082 -4.144 6.383 1.00 0.00 N ATOM 651 CA TRP A 43 2.216 -3.999 4.936 1.00 0.00 C ATOM 652 C TRP A 43 1.108 -4.748 4.206 1.00 0.00 C ATOM 653 O TRP A 43 0.768 -5.876 4.563 1.00 0.00 O ATOM 654 CB TRP A 43 3.579 -4.513 4.476 1.00 0.00 C ATOM 655 CG TRP A 43 4.642 -3.461 4.471 1.00 0.00 C ATOM 656 CD1 TRP A 43 5.263 -2.913 5.556 1.00 0.00 C ATOM 657 CD2 TRP A 43 5.213 -2.832 3.321 1.00 0.00 C ATOM 658 NE1 TRP A 43 6.185 -1.979 5.149 1.00 0.00 N ATOM 659 CE2 TRP A 43 6.175 -1.913 3.780 1.00 0.00 C ATOM 660 CE3 TRP A 43 5.003 -2.959 1.945 1.00 0.00 C ATOM 661 CZ2 TRP A 43 6.925 -1.125 2.912 1.00 0.00 C ATOM 662 CZ3 TRP A 43 5.751 -2.177 1.084 1.00 0.00 C ATOM 663 CH2 TRP A 43 6.702 -1.271 1.570 1.00 0.00 C ATOM 0 HA TRP A 43 2.132 -2.939 4.695 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.890 -5.329 5.128 1.00 0.00 H new ATOM 0 HB3 TRP A 43 3.483 -4.926 3.472 1.00 0.00 H new ATOM 0 HD1 TRP A 43 5.059 -3.175 6.584 1.00 0.00 H new ATOM 0 HE1 TRP A 43 6.780 -1.425 5.765 1.00 0.00 H new ATOM 0 HE3 TRP A 43 4.271 -3.654 1.562 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 7.657 -0.423 3.284 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 5.599 -2.266 0.018 1.00 0.00 H new ATOM 0 HH2 TRP A 43 7.271 -0.676 0.871 1.00 0.00 H new ATOM 674 N TRP A 44 0.550 -4.114 3.177 1.00 0.00 N ATOM 675 CA TRP A 44 -0.520 -4.721 2.394 1.00 0.00 C ATOM 676 C TRP A 44 -0.071 -4.987 0.960 1.00 0.00 C ATOM 677 O TRP A 44 0.554 -4.136 0.327 1.00 0.00 O ATOM 678 CB TRP A 44 -1.754 -3.813 2.381 1.00 0.00 C ATOM 679 CG TRP A 44 -2.340 -3.544 3.738 1.00 0.00 C ATOM 680 CD1 TRP A 44 -1.989 -4.124 4.927 1.00 0.00 C ATOM 681 CD2 TRP A 44 -3.395 -2.624 4.040 1.00 0.00 C ATOM 682 NE1 TRP A 44 -2.757 -3.613 5.946 1.00 0.00 N ATOM 683 CE2 TRP A 44 -3.628 -2.692 5.427 1.00 0.00 C ATOM 684 CE3 TRP A 44 -4.163 -1.745 3.270 1.00 0.00 C ATOM 685 CZ2 TRP A 44 -4.598 -1.916 6.058 1.00 0.00 C ATOM 686 CZ3 TRP A 44 -5.124 -0.976 3.897 1.00 0.00 C ATOM 687 CH2 TRP A 44 -5.334 -1.065 5.279 1.00 0.00 C ATOM 0 H TRP A 44 0.822 -3.181 2.867 1.00 0.00 H new ATOM 0 HA TRP A 44 -0.774 -5.672 2.863 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -1.486 -2.863 1.919 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -2.519 -4.269 1.752 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -1.221 -4.874 5.047 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -2.689 -3.877 6.929 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -4.008 -1.669 2.204 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.763 -1.984 7.123 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -5.724 -0.295 3.312 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -6.093 -0.449 5.739 1.00 0.00 H new ATOM 698 N GLU A 45 -0.390 -6.175 0.456 1.00 0.00 N ATOM 699 CA GLU A 45 -0.038 -6.554 -0.910 1.00 0.00 C ATOM 700 C GLU A 45 -1.274 -6.528 -1.805 1.00 0.00 C ATOM 701 O GLU A 45 -2.307 -7.105 -1.464 1.00 0.00 O ATOM 702 CB GLU A 45 0.587 -7.951 -0.939 1.00 0.00 C ATOM 703 CG GLU A 45 1.082 -8.366 -2.316 1.00 0.00 C ATOM 704 CD GLU A 45 1.532 -9.814 -2.363 1.00 0.00 C ATOM 705 OE1 GLU A 45 0.676 -10.695 -2.582 1.00 0.00 O ATOM 706 OE2 GLU A 45 2.742 -10.065 -2.183 1.00 0.00 O ATOM 0 H GLU A 45 -0.893 -6.895 0.974 1.00 0.00 H new ATOM 0 HA GLU A 45 0.690 -5.834 -1.284 1.00 0.00 H new ATOM 0 HB2 GLU A 45 1.421 -7.982 -0.237 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -0.149 -8.677 -0.592 1.00 0.00 H new ATOM 0 HG2 GLU A 45 0.286 -8.213 -3.045 1.00 0.00 H new ATOM 0 HG3 GLU A 45 1.911 -7.722 -2.609 1.00 0.00 H new ATOM 713 N GLY A 46 -1.161 -5.863 -2.950 1.00 0.00 N ATOM 714 CA GLY A 46 -2.280 -5.777 -3.868 1.00 0.00 C ATOM 715 C GLY A 46 -1.847 -5.799 -5.320 1.00 0.00 C ATOM 716 O GLY A 46 -0.730 -6.211 -5.636 1.00 0.00 O ATOM 0 H GLY A 46 -0.315 -5.383 -3.258 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.961 -6.608 -3.683 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.836 -4.860 -3.672 1.00 0.00 H new ATOM 720 N THR A 47 -2.733 -5.352 -6.204 1.00 0.00 N ATOM 721 CA THR A 47 -2.444 -5.322 -7.632 1.00 0.00 C ATOM 722 C THR A 47 -2.780 -3.959 -8.233 1.00 0.00 C ATOM 723 O THR A 47 -3.682 -3.267 -7.761 1.00 0.00 O ATOM 724 CB THR A 47 -3.230 -6.415 -8.383 1.00 0.00 C ATOM 725 OG1 THR A 47 -2.959 -7.696 -7.805 1.00 0.00 O ATOM 726 CG2 THR A 47 -2.866 -6.435 -9.861 1.00 0.00 C ATOM 0 H THR A 47 -3.659 -5.005 -5.955 1.00 0.00 H new ATOM 0 HA THR A 47 -1.376 -5.509 -7.746 1.00 0.00 H new ATOM 0 HB THR A 47 -4.293 -6.189 -8.293 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.463 -8.385 -8.286 1.00 0.00 H new ATOM 0 HG21 THR A 47 -3.436 -7.216 -10.365 1.00 0.00 H new ATOM 0 HG22 THR A 47 -3.101 -5.469 -10.307 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.800 -6.635 -9.971 1.00 0.00 H new ATOM 734 N LEU A 48 -2.043 -3.582 -9.273 1.00 0.00 N ATOM 735 CA LEU A 48 -2.257 -2.306 -9.948 1.00 0.00 C ATOM 736 C LEU A 48 -1.894 -2.419 -11.426 1.00 0.00 C ATOM 737 O LEU A 48 -1.171 -3.330 -11.827 1.00 0.00 O ATOM 738 CB LEU A 48 -1.427 -1.205 -9.274 1.00 0.00 C ATOM 739 CG LEU A 48 -1.579 0.198 -9.874 1.00 0.00 C ATOM 740 CD1 LEU A 48 -3.034 0.640 -9.855 1.00 0.00 C ATOM 741 CD2 LEU A 48 -0.713 1.195 -9.117 1.00 0.00 C ATOM 0 H LEU A 48 -1.289 -4.144 -9.668 1.00 0.00 H new ATOM 0 HA LEU A 48 -3.312 -2.043 -9.872 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.701 -1.162 -8.220 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.375 -1.488 -9.319 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.247 0.163 -10.911 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.117 1.638 -10.286 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.634 -0.058 -10.439 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -3.396 0.657 -8.827 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.832 2.186 -9.555 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.018 1.221 -8.071 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.332 0.892 -9.182 1.00 0.00 H new ATOM 753 N ASN A 49 -2.406 -1.494 -12.232 1.00 0.00 N ATOM 754 CA ASN A 49 -2.137 -1.494 -13.667 1.00 0.00 C ATOM 755 C ASN A 49 -0.640 -1.429 -13.951 1.00 0.00 C ATOM 756 O ASN A 49 -0.003 -0.394 -13.748 1.00 0.00 O ATOM 757 CB ASN A 49 -2.848 -0.319 -14.338 1.00 0.00 C ATOM 758 CG ASN A 49 -4.357 -0.463 -14.311 1.00 0.00 C ATOM 759 OD1 ASN A 49 -4.956 -1.022 -15.230 1.00 0.00 O ATOM 760 ND2 ASN A 49 -4.982 0.040 -13.252 1.00 0.00 N ATOM 0 H ASN A 49 -3.009 -0.735 -11.916 1.00 0.00 H new ATOM 0 HA ASN A 49 -2.519 -2.428 -14.079 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -2.565 0.607 -13.837 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -2.512 -0.237 -15.372 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -5.997 -0.029 -13.178 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -4.447 0.495 -12.513 1.00 0.00 H new ATOM 767 N GLY A 50 -0.085 -2.543 -14.422 1.00 0.00 N ATOM 768 CA GLY A 50 1.331 -2.599 -14.738 1.00 0.00 C ATOM 769 C GLY A 50 2.215 -2.521 -13.508 1.00 0.00 C ATOM 770 O GLY A 50 3.437 -2.418 -13.621 1.00 0.00 O ATOM 0 H GLY A 50 -0.594 -3.411 -14.591 1.00 0.00 H new ATOM 0 HA2 GLY A 50 1.542 -3.525 -15.273 1.00 0.00 H new ATOM 0 HA3 GLY A 50 1.580 -1.779 -15.411 1.00 0.00 H new ATOM 774 N ARG A 51 1.600 -2.572 -12.332 1.00 0.00 N ATOM 775 CA ARG A 51 2.341 -2.507 -11.076 1.00 0.00 C ATOM 776 C ARG A 51 1.829 -3.547 -10.085 1.00 0.00 C ATOM 777 O ARG A 51 0.644 -3.575 -9.758 1.00 0.00 O ATOM 778 CB ARG A 51 2.229 -1.108 -10.468 1.00 0.00 C ATOM 779 CG ARG A 51 2.901 -0.029 -11.302 1.00 0.00 C ATOM 780 CD ARG A 51 2.596 1.360 -10.763 1.00 0.00 C ATOM 781 NE ARG A 51 3.365 2.394 -11.449 1.00 0.00 N ATOM 782 CZ ARG A 51 3.166 3.697 -11.278 1.00 0.00 C ATOM 783 NH1 ARG A 51 2.217 4.123 -10.454 1.00 0.00 N ATOM 784 NH2 ARG A 51 3.914 4.575 -11.932 1.00 0.00 N ATOM 0 H ARG A 51 0.590 -2.658 -12.221 1.00 0.00 H new ATOM 0 HA ARG A 51 3.388 -2.722 -11.289 1.00 0.00 H new ATOM 0 HB2 ARG A 51 1.175 -0.857 -10.345 1.00 0.00 H new ATOM 0 HB3 ARG A 51 2.673 -1.116 -9.473 1.00 0.00 H new ATOM 0 HG2 ARG A 51 3.979 -0.190 -11.308 1.00 0.00 H new ATOM 0 HG3 ARG A 51 2.562 -0.102 -12.335 1.00 0.00 H new ATOM 0 HD2 ARG A 51 1.531 1.566 -10.874 1.00 0.00 H new ATOM 0 HD3 ARG A 51 2.817 1.391 -9.696 1.00 0.00 H new ATOM 0 HE ARG A 51 4.096 2.100 -12.096 1.00 0.00 H new ATOM 0 HH11 ARG A 51 1.639 3.450 -9.951 1.00 0.00 H new ATOM 0 HH12 ARG A 51 2.066 5.123 -10.324 1.00 0.00 H new ATOM 0 HH21 ARG A 51 4.643 4.251 -12.567 1.00 0.00 H new ATOM 0 HH22 ARG A 51 3.760 5.575 -11.800 1.00 0.00 H new ATOM 798 N THR A 52 2.731 -4.401 -9.612 1.00 0.00 N ATOM 799 CA THR A 52 2.369 -5.440 -8.655 1.00 0.00 C ATOM 800 C THR A 52 3.425 -5.567 -7.561 1.00 0.00 C ATOM 801 O THR A 52 4.609 -5.327 -7.799 1.00 0.00 O ATOM 802 CB THR A 52 2.195 -6.807 -9.346 1.00 0.00 C ATOM 803 OG1 THR A 52 1.345 -6.671 -10.492 1.00 0.00 O ATOM 804 CG2 THR A 52 1.595 -7.826 -8.387 1.00 0.00 C ATOM 0 H THR A 52 3.716 -4.394 -9.875 1.00 0.00 H new ATOM 0 HA THR A 52 1.419 -5.144 -8.210 1.00 0.00 H new ATOM 0 HB THR A 52 3.178 -7.158 -9.659 1.00 0.00 H new ATOM 0 HG1 THR A 52 1.240 -7.543 -10.927 1.00 0.00 H new ATOM 0 HG21 THR A 52 1.482 -8.783 -8.897 1.00 0.00 H new ATOM 0 HG22 THR A 52 2.254 -7.949 -7.527 1.00 0.00 H new ATOM 0 HG23 THR A 52 0.619 -7.477 -8.049 1.00 0.00 H new ATOM 812 N GLY A 53 2.986 -5.944 -6.364 1.00 0.00 N ATOM 813 CA GLY A 53 3.904 -6.094 -5.251 1.00 0.00 C ATOM 814 C GLY A 53 3.344 -5.528 -3.961 1.00 0.00 C ATOM 815 O GLY A 53 2.175 -5.147 -3.899 1.00 0.00 O ATOM 0 H GLY A 53 2.011 -6.148 -6.146 1.00 0.00 H new ATOM 0 HA2 GLY A 53 4.133 -7.151 -5.112 1.00 0.00 H new ATOM 0 HA3 GLY A 53 4.843 -5.593 -5.487 1.00 0.00 H new ATOM 819 N TRP A 54 4.182 -5.472 -2.929 1.00 0.00 N ATOM 820 CA TRP A 54 3.766 -4.952 -1.632 1.00 0.00 C ATOM 821 C TRP A 54 3.791 -3.426 -1.616 1.00 0.00 C ATOM 822 O TRP A 54 4.503 -2.799 -2.402 1.00 0.00 O ATOM 823 CB TRP A 54 4.677 -5.494 -0.528 1.00 0.00 C ATOM 824 CG TRP A 54 4.584 -6.978 -0.343 1.00 0.00 C ATOM 825 CD1 TRP A 54 5.182 -7.938 -1.106 1.00 0.00 C ATOM 826 CD2 TRP A 54 3.854 -7.672 0.676 1.00 0.00 C ATOM 827 NE1 TRP A 54 4.866 -9.188 -0.625 1.00 0.00 N ATOM 828 CE2 TRP A 54 4.052 -9.049 0.469 1.00 0.00 C ATOM 829 CE3 TRP A 54 3.051 -7.259 1.744 1.00 0.00 C ATOM 830 CZ2 TRP A 54 3.477 -10.016 1.292 1.00 0.00 C ATOM 831 CZ3 TRP A 54 2.481 -8.219 2.559 1.00 0.00 C ATOM 832 CH2 TRP A 54 2.697 -9.584 2.331 1.00 0.00 C ATOM 0 H TRP A 54 5.153 -5.781 -2.967 1.00 0.00 H new ATOM 0 HA TRP A 54 2.743 -5.282 -1.452 1.00 0.00 H new ATOM 0 HB2 TRP A 54 5.709 -5.230 -0.759 1.00 0.00 H new ATOM 0 HB3 TRP A 54 4.425 -5.003 0.412 1.00 0.00 H new ATOM 0 HD1 TRP A 54 5.811 -7.745 -1.962 1.00 0.00 H new ATOM 0 HE1 TRP A 54 5.185 -10.073 -1.018 1.00 0.00 H new ATOM 0 HE3 TRP A 54 2.879 -6.209 1.929 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.641 -11.069 1.116 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 1.858 -7.911 3.386 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.240 -10.310 2.987 1.00 0.00 H new ATOM 843 N PHE A 55 3.006 -2.835 -0.720 1.00 0.00 N ATOM 844 CA PHE A 55 2.946 -1.384 -0.590 1.00 0.00 C ATOM 845 C PHE A 55 2.613 -0.987 0.849 1.00 0.00 C ATOM 846 O PHE A 55 1.815 -1.651 1.509 1.00 0.00 O ATOM 847 CB PHE A 55 1.913 -0.792 -1.555 1.00 0.00 C ATOM 848 CG PHE A 55 0.517 -1.318 -1.363 1.00 0.00 C ATOM 849 CD1 PHE A 55 -0.336 -0.745 -0.431 1.00 0.00 C ATOM 850 CD2 PHE A 55 0.055 -2.380 -2.122 1.00 0.00 C ATOM 851 CE1 PHE A 55 -1.620 -1.225 -0.259 1.00 0.00 C ATOM 852 CE2 PHE A 55 -1.229 -2.863 -1.955 1.00 0.00 C ATOM 853 CZ PHE A 55 -2.068 -2.286 -1.023 1.00 0.00 C ATOM 0 H PHE A 55 2.402 -3.341 -0.072 1.00 0.00 H new ATOM 0 HA PHE A 55 3.926 -0.981 -0.846 1.00 0.00 H new ATOM 0 HB2 PHE A 55 1.900 0.291 -1.436 1.00 0.00 H new ATOM 0 HB3 PHE A 55 2.229 -0.997 -2.578 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.008 0.086 0.167 1.00 0.00 H new ATOM 0 HD2 PHE A 55 0.706 -2.836 -2.853 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -2.273 -0.772 0.472 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -1.576 -3.692 -2.554 1.00 0.00 H new ATOM 0 HZ PHE A 55 -3.072 -2.663 -0.891 1.00 0.00 H new ATOM 863 N PRO A 56 3.225 0.100 1.359 1.00 0.00 N ATOM 864 CA PRO A 56 2.981 0.567 2.728 1.00 0.00 C ATOM 865 C PRO A 56 1.504 0.834 2.988 1.00 0.00 C ATOM 866 O PRO A 56 0.740 1.091 2.058 1.00 0.00 O ATOM 867 CB PRO A 56 3.783 1.869 2.817 1.00 0.00 C ATOM 868 CG PRO A 56 4.821 1.754 1.756 1.00 0.00 C ATOM 869 CD PRO A 56 4.191 0.958 0.648 1.00 0.00 C ATOM 0 HA PRO A 56 3.275 -0.176 3.469 1.00 0.00 H new ATOM 0 HB2 PRO A 56 3.145 2.738 2.653 1.00 0.00 H new ATOM 0 HB3 PRO A 56 4.236 1.987 3.801 1.00 0.00 H new ATOM 0 HG2 PRO A 56 5.130 2.738 1.403 1.00 0.00 H new ATOM 0 HG3 PRO A 56 5.714 1.257 2.135 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.698 1.602 -0.081 1.00 0.00 H new ATOM 0 HD3 PRO A 56 4.930 0.369 0.105 1.00 0.00 H new ATOM 877 N SER A 57 1.107 0.767 4.253 1.00 0.00 N ATOM 878 CA SER A 57 -0.281 1.003 4.633 1.00 0.00 C ATOM 879 C SER A 57 -0.458 2.406 5.204 1.00 0.00 C ATOM 880 O SER A 57 -1.571 2.928 5.266 1.00 0.00 O ATOM 881 CB SER A 57 -0.733 -0.039 5.656 1.00 0.00 C ATOM 882 OG SER A 57 -2.075 0.183 6.053 1.00 0.00 O ATOM 0 H SER A 57 1.727 0.551 5.034 1.00 0.00 H new ATOM 0 HA SER A 57 -0.898 0.916 3.739 1.00 0.00 H new ATOM 0 HB2 SER A 57 -0.637 -1.037 5.229 1.00 0.00 H new ATOM 0 HB3 SER A 57 -0.082 -0.002 6.529 1.00 0.00 H new ATOM 0 HG SER A 57 -2.599 -0.632 5.906 1.00 0.00 H new ATOM 888 N ASN A 58 0.650 3.010 5.624 1.00 0.00 N ATOM 889 CA ASN A 58 0.624 4.354 6.191 1.00 0.00 C ATOM 890 C ASN A 58 0.735 5.409 5.093 1.00 0.00 C ATOM 891 O ASN A 58 0.408 6.577 5.305 1.00 0.00 O ATOM 892 CB ASN A 58 1.765 4.523 7.196 1.00 0.00 C ATOM 893 CG ASN A 58 1.731 5.871 7.890 1.00 0.00 C ATOM 894 OD1 ASN A 58 2.328 6.839 7.420 1.00 0.00 O ATOM 895 ND2 ASN A 58 1.029 5.939 9.014 1.00 0.00 N ATOM 0 H ASN A 58 1.578 2.589 5.582 1.00 0.00 H new ATOM 0 HA ASN A 58 -0.328 4.490 6.704 1.00 0.00 H new ATOM 0 HB2 ASN A 58 1.707 3.731 7.943 1.00 0.00 H new ATOM 0 HB3 ASN A 58 2.719 4.407 6.681 1.00 0.00 H new ATOM 0 HD21 ASN A 58 0.969 6.820 9.525 1.00 0.00 H new ATOM 0 HD22 ASN A 58 0.550 5.111 9.367 1.00 0.00 H new ATOM 902 N TYR A 59 1.196 4.985 3.921 1.00 0.00 N ATOM 903 CA TYR A 59 1.352 5.889 2.786 1.00 0.00 C ATOM 904 C TYR A 59 0.110 5.873 1.902 1.00 0.00 C ATOM 905 O TYR A 59 0.014 6.630 0.937 1.00 0.00 O ATOM 906 CB TYR A 59 2.584 5.500 1.967 1.00 0.00 C ATOM 907 CG TYR A 59 3.682 6.540 1.995 1.00 0.00 C ATOM 908 CD1 TYR A 59 4.316 6.877 3.184 1.00 0.00 C ATOM 909 CD2 TYR A 59 4.080 7.188 0.832 1.00 0.00 C ATOM 910 CE1 TYR A 59 5.318 7.829 3.213 1.00 0.00 C ATOM 911 CE2 TYR A 59 5.081 8.141 0.854 1.00 0.00 C ATOM 912 CZ TYR A 59 5.696 8.458 2.047 1.00 0.00 C ATOM 913 OH TYR A 59 6.692 9.407 2.073 1.00 0.00 O ATOM 0 H TYR A 59 1.468 4.020 3.732 1.00 0.00 H new ATOM 0 HA TYR A 59 1.485 6.900 3.172 1.00 0.00 H new ATOM 0 HB2 TYR A 59 2.978 4.557 2.345 1.00 0.00 H new ATOM 0 HB3 TYR A 59 2.284 5.328 0.933 1.00 0.00 H new ATOM 0 HD1 TYR A 59 4.021 6.387 4.101 1.00 0.00 H new ATOM 0 HD2 TYR A 59 3.600 6.943 -0.104 1.00 0.00 H new ATOM 0 HE1 TYR A 59 5.802 8.079 4.146 1.00 0.00 H new ATOM 0 HE2 TYR A 59 5.380 8.635 -0.059 1.00 0.00 H new ATOM 0 HH TYR A 59 6.838 9.753 1.168 1.00 0.00 H new ATOM 923 N VAL A 60 -0.838 5.005 2.239 1.00 0.00 N ATOM 924 CA VAL A 60 -2.077 4.893 1.479 1.00 0.00 C ATOM 925 C VAL A 60 -3.293 5.080 2.380 1.00 0.00 C ATOM 926 O VAL A 60 -3.204 4.922 3.598 1.00 0.00 O ATOM 927 CB VAL A 60 -2.182 3.534 0.762 1.00 0.00 C ATOM 928 CG1 VAL A 60 -1.204 3.468 -0.402 1.00 0.00 C ATOM 929 CG2 VAL A 60 -1.938 2.393 1.737 1.00 0.00 C ATOM 0 H VAL A 60 -0.772 4.369 3.034 1.00 0.00 H new ATOM 0 HA VAL A 60 -2.059 5.684 0.730 1.00 0.00 H new ATOM 0 HB VAL A 60 -3.192 3.431 0.366 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -1.292 2.501 -0.897 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -1.431 4.262 -1.114 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -0.187 3.594 -0.030 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -2.017 1.442 1.211 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -0.941 2.489 2.167 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -2.681 2.430 2.533 1.00 0.00 H new ATOM 939 N ARG A 61 -4.427 5.414 1.774 1.00 0.00 N ATOM 940 CA ARG A 61 -5.661 5.625 2.517 1.00 0.00 C ATOM 941 C ARG A 61 -6.831 4.925 1.830 1.00 0.00 C ATOM 942 O ARG A 61 -7.069 5.117 0.638 1.00 0.00 O ATOM 943 CB ARG A 61 -5.937 7.127 2.655 1.00 0.00 C ATOM 944 CG ARG A 61 -7.408 7.497 2.581 1.00 0.00 C ATOM 945 CD ARG A 61 -7.624 8.980 2.840 1.00 0.00 C ATOM 946 NE ARG A 61 -6.913 9.814 1.875 1.00 0.00 N ATOM 947 CZ ARG A 61 -6.878 11.141 1.936 1.00 0.00 C ATOM 948 NH1 ARG A 61 -7.511 11.782 2.911 1.00 0.00 N ATOM 949 NH2 ARG A 61 -6.210 11.830 1.021 1.00 0.00 N ATOM 0 H ARG A 61 -4.516 5.545 0.766 1.00 0.00 H new ATOM 0 HA ARG A 61 -5.548 5.195 3.512 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -5.534 7.474 3.607 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -5.400 7.658 1.869 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -7.800 7.237 1.598 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -7.968 6.914 3.312 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -8.690 9.204 2.797 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -7.288 9.225 3.848 1.00 0.00 H new ATOM 0 HE ARG A 61 -6.416 9.353 1.113 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -8.026 11.256 3.617 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -7.482 12.801 2.955 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -5.723 11.341 0.270 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -6.183 12.849 1.068 1.00 0.00 H new ATOM 963 N GLU A 62 -7.558 4.112 2.595 1.00 0.00 N ATOM 964 CA GLU A 62 -8.701 3.377 2.066 1.00 0.00 C ATOM 965 C GLU A 62 -9.698 4.316 1.392 1.00 0.00 C ATOM 966 O GLU A 62 -10.294 5.174 2.042 1.00 0.00 O ATOM 967 CB GLU A 62 -9.395 2.596 3.183 1.00 0.00 C ATOM 968 CG GLU A 62 -10.539 1.722 2.691 1.00 0.00 C ATOM 969 CD GLU A 62 -11.246 0.997 3.819 1.00 0.00 C ATOM 970 OE1 GLU A 62 -10.779 -0.094 4.209 1.00 0.00 O ATOM 971 OE2 GLU A 62 -12.268 1.520 4.313 1.00 0.00 O ATOM 0 H GLU A 62 -7.374 3.947 3.585 1.00 0.00 H new ATOM 0 HA GLU A 62 -8.330 2.677 1.317 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -8.660 1.969 3.688 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -9.777 3.298 3.924 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -11.259 2.340 2.154 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -10.153 0.991 1.980 1.00 0.00 H new ATOM 978 N VAL A 63 -9.871 4.144 0.086 1.00 0.00 N ATOM 979 CA VAL A 63 -10.794 4.973 -0.681 1.00 0.00 C ATOM 980 C VAL A 63 -12.092 4.224 -0.971 1.00 0.00 C ATOM 981 O VAL A 63 -12.112 2.994 -1.023 1.00 0.00 O ATOM 982 CB VAL A 63 -10.161 5.430 -2.010 1.00 0.00 C ATOM 983 CG1 VAL A 63 -9.896 4.238 -2.919 1.00 0.00 C ATOM 984 CG2 VAL A 63 -11.045 6.456 -2.704 1.00 0.00 C ATOM 0 H VAL A 63 -9.383 3.437 -0.464 1.00 0.00 H new ATOM 0 HA VAL A 63 -11.016 5.851 -0.075 1.00 0.00 H new ATOM 0 HB VAL A 63 -9.205 5.904 -1.787 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -9.449 4.584 -3.851 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -9.214 3.547 -2.424 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -10.835 3.728 -3.134 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -10.579 6.764 -3.640 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -12.020 6.015 -2.912 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -11.171 7.325 -2.058 1.00 0.00 H new