USER MOD reduce.3.24.130724 H: found=0, std=0, add=405, rem=0, adj=13 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 57 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 58 ASN : amide:sc= -0.48 K(o=-0.48,f=-3.8!) USER MOD Set 2.1: A 20 THR OG1 : rot -80:sc= 0.295 USER MOD Set 2.2: A 21 ASN :FLIP amide:sc= -0.529 F(o=-3.9!,f=-0.23) USER MOD Single : A 14 LYS NZ :NH3+ -173:sc= 0.516 (180deg=0.49) USER MOD Single : A 16 ASN : amide:sc= -0.126 X(o=-0.13,f=-0.39) USER MOD Single : A 18 GLN :FLIP amide:sc= -0.0195 F(o=-2.4!,f=-0.019) USER MOD Single : A 19 GLN :FLIP amide:sc= -0.063 F(o=-1.9,f=-0.063) USER MOD Single : A 26 SER OG : rot 48:sc= 0.971 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -165:sc= -0.0267 (180deg=-0.272) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 36 THR OG1 : rot -42:sc= 0.0532 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.0152 K(o=-0.015,f=-0.77) USER MOD Single : A 52 THR OG1 : rot 180:sc= -0.263 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 116 N LEU A 9 -11.083 -4.576 -0.539 1.00 0.00 N ATOM 117 CA LEU A 9 -10.725 -3.288 0.042 1.00 0.00 C ATOM 118 C LEU A 9 -10.035 -2.414 -1.000 1.00 0.00 C ATOM 119 O LEU A 9 -8.929 -2.719 -1.447 1.00 0.00 O ATOM 120 CB LEU A 9 -9.813 -3.493 1.255 1.00 0.00 C ATOM 121 CG LEU A 9 -9.760 -2.326 2.248 1.00 0.00 C ATOM 122 CD1 LEU A 9 -9.138 -2.775 3.561 1.00 0.00 C ATOM 123 CD2 LEU A 9 -8.981 -1.155 1.668 1.00 0.00 C ATOM 0 HA LEU A 9 -11.634 -2.784 0.370 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -10.142 -4.385 1.788 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.802 -3.689 0.898 1.00 0.00 H new ATOM 0 HG LEU A 9 -10.781 -1.996 2.439 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.108 -1.935 4.255 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.735 -3.579 3.990 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.124 -3.133 3.380 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.958 -0.340 2.391 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.962 -1.471 1.444 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.464 -0.814 0.752 1.00 0.00 H new ATOM 135 N VAL A 10 -10.690 -1.321 -1.376 1.00 0.00 N ATOM 136 CA VAL A 10 -10.140 -0.407 -2.368 1.00 0.00 C ATOM 137 C VAL A 10 -9.477 0.787 -1.690 1.00 0.00 C ATOM 138 O VAL A 10 -10.105 1.498 -0.907 1.00 0.00 O ATOM 139 CB VAL A 10 -11.230 0.096 -3.336 1.00 0.00 C ATOM 140 CG1 VAL A 10 -10.610 0.880 -4.481 1.00 0.00 C ATOM 141 CG2 VAL A 10 -12.054 -1.068 -3.864 1.00 0.00 C ATOM 0 H VAL A 10 -11.601 -1.047 -1.009 1.00 0.00 H new ATOM 0 HA VAL A 10 -9.395 -0.960 -2.939 1.00 0.00 H new ATOM 0 HB VAL A 10 -11.894 0.764 -2.788 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -11.396 1.226 -5.153 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -10.069 1.738 -4.083 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.920 0.239 -5.030 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -12.818 -0.693 -4.545 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -11.403 -1.763 -4.395 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -12.532 -1.583 -3.031 1.00 0.00 H new ATOM 151 N VAL A 11 -8.201 0.997 -2.000 1.00 0.00 N ATOM 152 CA VAL A 11 -7.439 2.093 -1.415 1.00 0.00 C ATOM 153 C VAL A 11 -6.866 3.002 -2.500 1.00 0.00 C ATOM 154 O VAL A 11 -6.450 2.533 -3.560 1.00 0.00 O ATOM 155 CB VAL A 11 -6.296 1.560 -0.527 1.00 0.00 C ATOM 156 CG1 VAL A 11 -5.182 0.957 -1.371 1.00 0.00 C ATOM 157 CG2 VAL A 11 -5.762 2.659 0.372 1.00 0.00 C ATOM 0 H VAL A 11 -7.673 0.420 -2.655 1.00 0.00 H new ATOM 0 HA VAL A 11 -8.124 2.673 -0.796 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.699 0.768 0.105 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.390 0.589 -0.719 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.579 0.131 -1.961 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -4.778 1.718 -2.038 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -4.956 2.264 0.991 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.382 3.477 -0.240 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -6.564 3.027 1.012 1.00 0.00 H new ATOM 167 N ARG A 12 -6.853 4.306 -2.233 1.00 0.00 N ATOM 168 CA ARG A 12 -6.335 5.275 -3.193 1.00 0.00 C ATOM 169 C ARG A 12 -5.039 5.907 -2.692 1.00 0.00 C ATOM 170 O ARG A 12 -4.959 6.367 -1.553 1.00 0.00 O ATOM 171 CB ARG A 12 -7.377 6.361 -3.464 1.00 0.00 C ATOM 172 CG ARG A 12 -6.972 7.333 -4.559 1.00 0.00 C ATOM 173 CD ARG A 12 -8.068 8.348 -4.840 1.00 0.00 C ATOM 174 NE ARG A 12 -9.300 7.711 -5.296 1.00 0.00 N ATOM 175 CZ ARG A 12 -10.393 8.382 -5.652 1.00 0.00 C ATOM 176 NH1 ARG A 12 -10.405 9.708 -5.604 1.00 0.00 N ATOM 177 NH2 ARG A 12 -11.474 7.728 -6.054 1.00 0.00 N ATOM 0 H ARG A 12 -7.194 4.714 -1.363 1.00 0.00 H new ATOM 0 HA ARG A 12 -6.120 4.747 -4.122 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -8.319 5.888 -3.740 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.557 6.917 -2.544 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.060 7.853 -4.266 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.744 6.781 -5.471 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -8.270 8.923 -3.936 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.723 9.054 -5.596 1.00 0.00 H new ATOM 0 HE ARG A 12 -9.325 6.692 -5.345 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -9.576 10.215 -5.294 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -11.243 10.221 -5.877 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -11.469 6.709 -6.091 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -12.311 8.244 -6.326 1.00 0.00 H new ATOM 191 N ALA A 13 -4.030 5.924 -3.558 1.00 0.00 N ATOM 192 CA ALA A 13 -2.731 6.494 -3.219 1.00 0.00 C ATOM 193 C ALA A 13 -2.847 7.969 -2.849 1.00 0.00 C ATOM 194 O ALA A 13 -3.532 8.736 -3.525 1.00 0.00 O ATOM 195 CB ALA A 13 -1.765 6.317 -4.381 1.00 0.00 C ATOM 0 H ALA A 13 -4.088 5.547 -4.504 1.00 0.00 H new ATOM 0 HA ALA A 13 -2.348 5.962 -2.348 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.798 6.746 -4.119 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.645 5.255 -4.596 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -2.159 6.823 -5.262 1.00 0.00 H new ATOM 201 N LYS A 14 -2.172 8.356 -1.770 1.00 0.00 N ATOM 202 CA LYS A 14 -2.192 9.740 -1.309 1.00 0.00 C ATOM 203 C LYS A 14 -0.960 10.495 -1.798 1.00 0.00 C ATOM 204 O LYS A 14 -1.064 11.416 -2.609 1.00 0.00 O ATOM 205 CB LYS A 14 -2.255 9.796 0.219 1.00 0.00 C ATOM 206 CG LYS A 14 -3.484 9.122 0.806 1.00 0.00 C ATOM 207 CD LYS A 14 -3.595 9.373 2.303 1.00 0.00 C ATOM 208 CE LYS A 14 -2.465 8.706 3.071 1.00 0.00 C ATOM 209 NZ LYS A 14 -2.594 8.918 4.539 1.00 0.00 N ATOM 0 H LYS A 14 -1.604 7.730 -1.199 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.082 10.216 -1.722 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.362 9.323 0.628 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.237 10.839 0.536 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.378 9.494 0.306 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.437 8.049 0.618 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.581 10.446 2.494 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.552 8.997 2.665 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.461 7.637 2.857 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.509 9.103 2.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.747 8.552 5.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.692 9.935 4.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.434 8.415 4.890 1.00 0.00 H new ATOM 223 N PHE A 15 0.208 10.095 -1.300 1.00 0.00 N ATOM 224 CA PHE A 15 1.465 10.732 -1.680 1.00 0.00 C ATOM 225 C PHE A 15 2.188 9.914 -2.743 1.00 0.00 C ATOM 226 O PHE A 15 1.935 8.720 -2.900 1.00 0.00 O ATOM 227 CB PHE A 15 2.379 10.892 -0.460 1.00 0.00 C ATOM 228 CG PHE A 15 1.718 11.535 0.727 1.00 0.00 C ATOM 229 CD1 PHE A 15 1.158 12.798 0.626 1.00 0.00 C ATOM 230 CD2 PHE A 15 1.661 10.874 1.945 1.00 0.00 C ATOM 231 CE1 PHE A 15 0.551 13.391 1.717 1.00 0.00 C ATOM 232 CE2 PHE A 15 1.056 11.463 3.039 1.00 0.00 C ATOM 233 CZ PHE A 15 0.499 12.724 2.925 1.00 0.00 C ATOM 0 H PHE A 15 0.309 9.331 -0.631 1.00 0.00 H new ATOM 0 HA PHE A 15 1.228 11.715 -2.086 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.750 9.910 -0.167 1.00 0.00 H new ATOM 0 HB3 PHE A 15 3.246 11.488 -0.746 1.00 0.00 H new ATOM 0 HD1 PHE A 15 1.196 13.325 -0.316 1.00 0.00 H new ATOM 0 HD2 PHE A 15 2.094 9.889 2.039 1.00 0.00 H new ATOM 0 HE1 PHE A 15 0.117 14.376 1.625 1.00 0.00 H new ATOM 0 HE2 PHE A 15 1.018 10.939 3.983 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.025 13.186 3.778 1.00 0.00 H new ATOM 243 N ASN A 16 3.091 10.566 -3.471 1.00 0.00 N ATOM 244 CA ASN A 16 3.861 9.894 -4.510 1.00 0.00 C ATOM 245 C ASN A 16 4.951 9.035 -3.880 1.00 0.00 C ATOM 246 O ASN A 16 5.565 9.426 -2.887 1.00 0.00 O ATOM 247 CB ASN A 16 4.480 10.917 -5.465 1.00 0.00 C ATOM 248 CG ASN A 16 5.311 11.958 -4.741 1.00 0.00 C ATOM 249 OD1 ASN A 16 4.803 13.004 -4.339 1.00 0.00 O ATOM 250 ND2 ASN A 16 6.599 11.677 -4.574 1.00 0.00 N ATOM 0 H ASN A 16 3.306 11.557 -3.360 1.00 0.00 H new ATOM 0 HA ASN A 16 3.190 9.252 -5.080 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.105 10.399 -6.192 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.687 11.414 -6.024 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.208 12.341 -4.096 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.979 10.797 -4.924 1.00 0.00 H new ATOM 257 N PHE A 17 5.188 7.861 -4.457 1.00 0.00 N ATOM 258 CA PHE A 17 6.204 6.953 -3.936 1.00 0.00 C ATOM 259 C PHE A 17 6.894 6.197 -5.067 1.00 0.00 C ATOM 260 O PHE A 17 6.236 5.644 -5.949 1.00 0.00 O ATOM 261 CB PHE A 17 5.566 5.967 -2.956 1.00 0.00 C ATOM 262 CG PHE A 17 6.556 5.255 -2.078 1.00 0.00 C ATOM 263 CD1 PHE A 17 7.199 4.110 -2.518 1.00 0.00 C ATOM 264 CD2 PHE A 17 6.839 5.731 -0.806 1.00 0.00 C ATOM 265 CE1 PHE A 17 8.106 3.453 -1.709 1.00 0.00 C ATOM 266 CE2 PHE A 17 7.745 5.077 0.007 1.00 0.00 C ATOM 267 CZ PHE A 17 8.379 3.937 -0.445 1.00 0.00 C ATOM 0 H PHE A 17 4.694 7.518 -5.280 1.00 0.00 H new ATOM 0 HA PHE A 17 6.957 7.543 -3.414 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.857 6.504 -2.326 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.997 5.227 -3.519 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.989 3.726 -3.505 1.00 0.00 H new ATOM 0 HD2 PHE A 17 6.346 6.622 -0.447 1.00 0.00 H new ATOM 0 HE1 PHE A 17 8.601 2.562 -2.065 1.00 0.00 H new ATOM 0 HE2 PHE A 17 7.957 5.457 0.995 1.00 0.00 H new ATOM 0 HZ PHE A 17 9.087 3.425 0.189 1.00 0.00 H new ATOM 277 N GLN A 18 8.223 6.177 -5.032 1.00 0.00 N ATOM 278 CA GLN A 18 9.008 5.490 -6.053 1.00 0.00 C ATOM 279 C GLN A 18 9.634 4.217 -5.492 1.00 0.00 C ATOM 280 O GLN A 18 10.280 4.242 -4.444 1.00 0.00 O ATOM 281 CB GLN A 18 10.101 6.415 -6.591 1.00 0.00 C ATOM 282 CG GLN A 18 10.948 5.790 -7.689 1.00 0.00 C ATOM 283 CD GLN A 18 10.144 5.466 -8.933 1.00 0.00 C ATOM 284 OE1 GLN A 18 9.614 4.250 -8.995 1.00 0.00 O flip ATOM 285 NE2 GLN A 18 10.004 6.298 -9.829 1.00 0.00 N flip ATOM 0 H GLN A 18 8.780 6.629 -4.307 1.00 0.00 H new ATOM 0 HA GLN A 18 8.339 5.215 -6.868 1.00 0.00 H new ATOM 0 HB2 GLN A 18 9.638 7.324 -6.975 1.00 0.00 H new ATOM 0 HB3 GLN A 18 10.751 6.711 -5.768 1.00 0.00 H new ATOM 0 HG2 GLN A 18 11.757 6.472 -7.951 1.00 0.00 H new ATOM 0 HG3 GLN A 18 11.410 4.878 -7.312 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.429 7.221 -9.739 1.00 0.00 H new ATOM 0 HE22 GLN A 18 9.463 6.065 -10.662 1.00 0.00 H new ATOM 294 N GLN A 19 9.439 3.107 -6.197 1.00 0.00 N ATOM 295 CA GLN A 19 9.987 1.824 -5.772 1.00 0.00 C ATOM 296 C GLN A 19 11.432 1.669 -6.233 1.00 0.00 C ATOM 297 O GLN A 19 11.897 2.402 -7.106 1.00 0.00 O ATOM 298 CB GLN A 19 9.140 0.676 -6.325 1.00 0.00 C ATOM 299 CG GLN A 19 9.136 0.602 -7.844 1.00 0.00 C ATOM 300 CD GLN A 19 8.170 -0.438 -8.381 1.00 0.00 C ATOM 301 OE1 GLN A 19 7.958 -1.505 -7.618 1.00 0.00 O flip ATOM 302 NE2 GLN A 19 7.621 -0.286 -9.472 1.00 0.00 N flip ATOM 0 H GLN A 19 8.905 3.070 -7.065 1.00 0.00 H new ATOM 0 HA GLN A 19 9.966 1.792 -4.683 1.00 0.00 H new ATOM 0 HB2 GLN A 19 9.514 -0.266 -5.924 1.00 0.00 H new ATOM 0 HB3 GLN A 19 8.115 0.789 -5.972 1.00 0.00 H new ATOM 0 HG2 GLN A 19 8.873 1.579 -8.250 1.00 0.00 H new ATOM 0 HG3 GLN A 19 10.142 0.372 -8.194 1.00 0.00 H new ATOM 0 HE21 GLN A 19 7.811 0.548 -10.027 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.976 -0.994 -9.821 1.00 0.00 H new ATOM 311 N THR A 20 12.139 0.711 -5.640 1.00 0.00 N ATOM 312 CA THR A 20 13.529 0.456 -5.995 1.00 0.00 C ATOM 313 C THR A 20 13.643 -0.744 -6.931 1.00 0.00 C ATOM 314 O THR A 20 14.584 -0.843 -7.718 1.00 0.00 O ATOM 315 CB THR A 20 14.396 0.207 -4.746 1.00 0.00 C ATOM 316 OG1 THR A 20 15.740 -0.104 -5.134 1.00 0.00 O ATOM 317 CG2 THR A 20 13.829 -0.930 -3.909 1.00 0.00 C ATOM 0 H THR A 20 11.771 0.099 -4.912 1.00 0.00 H new ATOM 0 HA THR A 20 13.894 1.348 -6.504 1.00 0.00 H new ATOM 0 HB THR A 20 14.393 1.116 -4.144 1.00 0.00 H new ATOM 0 HG1 THR A 20 15.794 -1.046 -5.400 1.00 0.00 H new ATOM 0 HG21 THR A 20 14.459 -1.086 -3.033 1.00 0.00 H new ATOM 0 HG22 THR A 20 12.818 -0.677 -3.589 1.00 0.00 H new ATOM 0 HG23 THR A 20 13.803 -1.842 -4.505 1.00 0.00 H new ATOM 325 N ASN A 21 12.672 -1.652 -6.842 1.00 0.00 N ATOM 326 CA ASN A 21 12.654 -2.847 -7.682 1.00 0.00 C ATOM 327 C ASN A 21 11.225 -3.328 -7.910 1.00 0.00 C ATOM 328 O ASN A 21 10.291 -2.861 -7.258 1.00 0.00 O ATOM 329 CB ASN A 21 13.482 -3.968 -7.047 1.00 0.00 C ATOM 330 CG ASN A 21 14.963 -3.649 -7.011 1.00 0.00 C ATOM 331 OD1 ASN A 21 15.414 -3.050 -5.915 1.00 0.00 O flip ATOM 332 ND2 ASN A 21 15.697 -3.942 -7.956 1.00 0.00 N flip ATOM 0 H ASN A 21 11.886 -1.582 -6.195 1.00 0.00 H new ATOM 0 HA ASN A 21 13.094 -2.584 -8.644 1.00 0.00 H new ATOM 0 HB2 ASN A 21 13.128 -4.146 -6.032 1.00 0.00 H new ATOM 0 HB3 ASN A 21 13.326 -4.891 -7.606 1.00 0.00 H new ATOM 0 HD21 ASN A 21 15.309 -4.402 -8.780 1.00 0.00 H new ATOM 0 HD22 ASN A 21 16.693 -3.725 -7.915 1.00 0.00 H new ATOM 339 N GLU A 22 11.064 -4.267 -8.838 1.00 0.00 N ATOM 340 CA GLU A 22 9.748 -4.814 -9.157 1.00 0.00 C ATOM 341 C GLU A 22 9.152 -5.544 -7.957 1.00 0.00 C ATOM 342 O GLU A 22 7.940 -5.750 -7.882 1.00 0.00 O ATOM 343 CB GLU A 22 9.848 -5.769 -10.348 1.00 0.00 C ATOM 344 CG GLU A 22 10.506 -5.150 -11.572 1.00 0.00 C ATOM 345 CD GLU A 22 10.549 -6.099 -12.753 1.00 0.00 C ATOM 346 OE1 GLU A 22 11.445 -6.969 -12.783 1.00 0.00 O ATOM 347 OE2 GLU A 22 9.688 -5.973 -13.649 1.00 0.00 O ATOM 0 H GLU A 22 11.829 -4.665 -9.383 1.00 0.00 H new ATOM 0 HA GLU A 22 9.091 -3.983 -9.415 1.00 0.00 H new ATOM 0 HB2 GLU A 22 10.414 -6.651 -10.049 1.00 0.00 H new ATOM 0 HB3 GLU A 22 8.847 -6.108 -10.616 1.00 0.00 H new ATOM 0 HG2 GLU A 22 9.963 -4.248 -11.855 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.521 -4.845 -11.319 1.00 0.00 H new ATOM 354 N ASP A 23 10.013 -5.934 -7.020 1.00 0.00 N ATOM 355 CA ASP A 23 9.577 -6.644 -5.823 1.00 0.00 C ATOM 356 C ASP A 23 8.644 -5.778 -4.982 1.00 0.00 C ATOM 357 O ASP A 23 7.848 -6.290 -4.194 1.00 0.00 O ATOM 358 CB ASP A 23 10.788 -7.067 -4.989 1.00 0.00 C ATOM 359 CG ASP A 23 11.714 -7.999 -5.746 1.00 0.00 C ATOM 360 OD1 ASP A 23 12.525 -7.502 -6.555 1.00 0.00 O ATOM 361 OD2 ASP A 23 11.627 -9.227 -5.531 1.00 0.00 O ATOM 0 H ASP A 23 11.018 -5.769 -7.068 1.00 0.00 H new ATOM 0 HA ASP A 23 9.030 -7.533 -6.138 1.00 0.00 H new ATOM 0 HB2 ASP A 23 11.342 -6.180 -4.682 1.00 0.00 H new ATOM 0 HB3 ASP A 23 10.445 -7.560 -4.079 1.00 0.00 H new ATOM 366 N GLU A 24 8.747 -4.465 -5.155 1.00 0.00 N ATOM 367 CA GLU A 24 7.910 -3.528 -4.414 1.00 0.00 C ATOM 368 C GLU A 24 6.721 -3.087 -5.265 1.00 0.00 C ATOM 369 O GLU A 24 6.338 -3.774 -6.212 1.00 0.00 O ATOM 370 CB GLU A 24 8.732 -2.311 -3.986 1.00 0.00 C ATOM 371 CG GLU A 24 8.282 -1.706 -2.666 1.00 0.00 C ATOM 372 CD GLU A 24 9.082 -0.475 -2.288 1.00 0.00 C ATOM 373 OE1 GLU A 24 8.879 0.582 -2.921 1.00 0.00 O ATOM 374 OE2 GLU A 24 9.914 -0.570 -1.362 1.00 0.00 O ATOM 0 H GLU A 24 9.402 -4.025 -5.802 1.00 0.00 H new ATOM 0 HA GLU A 24 7.533 -4.029 -3.523 1.00 0.00 H new ATOM 0 HB2 GLU A 24 9.780 -2.601 -3.905 1.00 0.00 H new ATOM 0 HB3 GLU A 24 8.671 -1.550 -4.764 1.00 0.00 H new ATOM 0 HG2 GLU A 24 7.226 -1.443 -2.732 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.376 -2.452 -1.877 1.00 0.00 H new ATOM 381 N LEU A 25 6.141 -1.938 -4.926 1.00 0.00 N ATOM 382 CA LEU A 25 4.997 -1.413 -5.662 1.00 0.00 C ATOM 383 C LEU A 25 5.006 0.112 -5.653 1.00 0.00 C ATOM 384 O LEU A 25 4.873 0.736 -4.600 1.00 0.00 O ATOM 385 CB LEU A 25 3.691 -1.926 -5.046 1.00 0.00 C ATOM 386 CG LEU A 25 2.522 -2.097 -6.022 1.00 0.00 C ATOM 387 CD1 LEU A 25 1.335 -2.740 -5.320 1.00 0.00 C ATOM 388 CD2 LEU A 25 2.118 -0.758 -6.624 1.00 0.00 C ATOM 0 H LEU A 25 6.445 -1.354 -4.147 1.00 0.00 H new ATOM 0 HA LEU A 25 5.067 -1.758 -6.694 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.887 -2.887 -4.570 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.386 -1.237 -4.259 1.00 0.00 H new ATOM 0 HG LEU A 25 2.847 -2.751 -6.831 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.513 -2.855 -6.026 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.625 -3.719 -4.938 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.016 -2.108 -4.492 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.287 -0.905 -7.313 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.814 -0.078 -5.828 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.964 -0.331 -7.162 1.00 0.00 H new ATOM 400 N SER A 26 5.167 0.706 -6.831 1.00 0.00 N ATOM 401 CA SER A 26 5.181 2.157 -6.955 1.00 0.00 C ATOM 402 C SER A 26 3.786 2.672 -7.286 1.00 0.00 C ATOM 403 O SER A 26 2.956 1.937 -7.820 1.00 0.00 O ATOM 404 CB SER A 26 6.173 2.595 -8.035 1.00 0.00 C ATOM 405 OG SER A 26 6.134 3.998 -8.223 1.00 0.00 O ATOM 0 H SER A 26 5.289 0.205 -7.711 1.00 0.00 H new ATOM 0 HA SER A 26 5.496 2.580 -6.001 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.181 2.291 -7.753 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.939 2.092 -8.974 1.00 0.00 H new ATOM 0 HG SER A 26 6.175 4.446 -7.352 1.00 0.00 H new ATOM 411 N PHE A 27 3.530 3.936 -6.971 1.00 0.00 N ATOM 412 CA PHE A 27 2.224 4.528 -7.235 1.00 0.00 C ATOM 413 C PHE A 27 2.276 6.049 -7.174 1.00 0.00 C ATOM 414 O PHE A 27 3.220 6.632 -6.639 1.00 0.00 O ATOM 415 CB PHE A 27 1.198 4.003 -6.228 1.00 0.00 C ATOM 416 CG PHE A 27 1.645 4.129 -4.799 1.00 0.00 C ATOM 417 CD1 PHE A 27 1.537 5.337 -4.128 1.00 0.00 C ATOM 418 CD2 PHE A 27 2.174 3.040 -4.128 1.00 0.00 C ATOM 419 CE1 PHE A 27 1.948 5.456 -2.815 1.00 0.00 C ATOM 420 CE2 PHE A 27 2.588 3.152 -2.814 1.00 0.00 C ATOM 421 CZ PHE A 27 2.476 4.361 -2.157 1.00 0.00 C ATOM 0 H PHE A 27 4.203 4.567 -6.536 1.00 0.00 H new ATOM 0 HA PHE A 27 1.926 4.242 -8.244 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.262 4.547 -6.357 1.00 0.00 H new ATOM 0 HB3 PHE A 27 0.991 2.955 -6.445 1.00 0.00 H new ATOM 0 HD1 PHE A 27 1.126 6.196 -4.638 1.00 0.00 H new ATOM 0 HD2 PHE A 27 2.264 2.092 -4.637 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.857 6.403 -2.303 1.00 0.00 H new ATOM 0 HE2 PHE A 27 2.999 2.294 -2.302 1.00 0.00 H new ATOM 0 HZ PHE A 27 2.800 4.451 -1.131 1.00 0.00 H new ATOM 431 N SER A 28 1.249 6.681 -7.730 1.00 0.00 N ATOM 432 CA SER A 28 1.152 8.134 -7.745 1.00 0.00 C ATOM 433 C SER A 28 -0.224 8.578 -7.264 1.00 0.00 C ATOM 434 O SER A 28 -1.200 7.842 -7.402 1.00 0.00 O ATOM 435 CB SER A 28 1.411 8.668 -9.154 1.00 0.00 C ATOM 436 OG SER A 28 1.290 10.078 -9.198 1.00 0.00 O ATOM 0 H SER A 28 0.467 6.205 -8.179 1.00 0.00 H new ATOM 0 HA SER A 28 1.907 8.538 -7.071 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.410 8.376 -9.478 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.705 8.218 -9.852 1.00 0.00 H new ATOM 0 HG SER A 28 1.462 10.393 -10.110 1.00 0.00 H new ATOM 442 N LYS A 29 -0.293 9.774 -6.683 1.00 0.00 N ATOM 443 CA LYS A 29 -1.556 10.312 -6.184 1.00 0.00 C ATOM 444 C LYS A 29 -2.673 10.132 -7.212 1.00 0.00 C ATOM 445 O LYS A 29 -2.756 10.876 -8.189 1.00 0.00 O ATOM 446 CB LYS A 29 -1.405 11.796 -5.834 1.00 0.00 C ATOM 447 CG LYS A 29 -2.676 12.419 -5.278 1.00 0.00 C ATOM 448 CD LYS A 29 -2.459 13.866 -4.869 1.00 0.00 C ATOM 449 CE LYS A 29 -3.743 14.496 -4.356 1.00 0.00 C ATOM 450 NZ LYS A 29 -4.807 14.521 -5.397 1.00 0.00 N ATOM 0 H LYS A 29 0.510 10.388 -6.546 1.00 0.00 H new ATOM 0 HA LYS A 29 -1.823 9.759 -5.283 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.604 11.909 -5.103 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -1.102 12.343 -6.727 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -3.465 12.367 -6.028 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -3.017 11.844 -4.417 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -1.693 13.916 -4.095 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -2.088 14.435 -5.722 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -4.098 13.940 -3.488 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.539 15.513 -4.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -5.564 15.172 -5.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -4.402 14.844 -6.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -5.199 13.565 -5.516 1.00 0.00 H new ATOM 464 N GLY A 30 -3.527 9.133 -6.987 1.00 0.00 N ATOM 465 CA GLY A 30 -4.626 8.878 -7.901 1.00 0.00 C ATOM 466 C GLY A 30 -4.765 7.410 -8.263 1.00 0.00 C ATOM 467 O GLY A 30 -5.878 6.907 -8.417 1.00 0.00 O ATOM 0 H GLY A 30 -3.476 8.499 -6.190 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.555 9.225 -7.450 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -4.477 9.459 -8.811 1.00 0.00 H new ATOM 471 N ASP A 31 -3.634 6.724 -8.397 1.00 0.00 N ATOM 472 CA ASP A 31 -3.632 5.307 -8.747 1.00 0.00 C ATOM 473 C ASP A 31 -4.422 4.486 -7.733 1.00 0.00 C ATOM 474 O ASP A 31 -4.149 4.529 -6.534 1.00 0.00 O ATOM 475 CB ASP A 31 -2.197 4.783 -8.837 1.00 0.00 C ATOM 476 CG ASP A 31 -1.406 5.449 -9.946 1.00 0.00 C ATOM 477 OD1 ASP A 31 -1.036 6.631 -9.786 1.00 0.00 O ATOM 478 OD2 ASP A 31 -1.152 4.786 -10.974 1.00 0.00 O ATOM 0 H ASP A 31 -2.706 7.127 -8.268 1.00 0.00 H new ATOM 0 HA ASP A 31 -4.113 5.203 -9.720 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -1.693 4.948 -7.885 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -2.216 3.706 -9.005 1.00 0.00 H new ATOM 483 N VAL A 32 -5.405 3.739 -8.230 1.00 0.00 N ATOM 484 CA VAL A 32 -6.241 2.901 -7.377 1.00 0.00 C ATOM 485 C VAL A 32 -5.644 1.505 -7.247 1.00 0.00 C ATOM 486 O VAL A 32 -5.480 0.797 -8.241 1.00 0.00 O ATOM 487 CB VAL A 32 -7.673 2.790 -7.933 1.00 0.00 C ATOM 488 CG1 VAL A 32 -8.563 2.013 -6.976 1.00 0.00 C ATOM 489 CG2 VAL A 32 -8.251 4.172 -8.204 1.00 0.00 C ATOM 0 H VAL A 32 -5.642 3.698 -9.221 1.00 0.00 H new ATOM 0 HA VAL A 32 -6.281 3.373 -6.395 1.00 0.00 H new ATOM 0 HB VAL A 32 -7.632 2.246 -8.876 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -9.570 1.947 -7.388 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -8.160 1.010 -6.838 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -8.598 2.525 -6.014 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -9.263 4.073 -8.596 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -8.276 4.744 -7.277 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -7.628 4.690 -8.933 1.00 0.00 H new ATOM 499 N ILE A 33 -5.326 1.108 -6.017 1.00 0.00 N ATOM 500 CA ILE A 33 -4.731 -0.202 -5.772 1.00 0.00 C ATOM 501 C ILE A 33 -5.710 -1.147 -5.083 1.00 0.00 C ATOM 502 O ILE A 33 -6.419 -0.757 -4.155 1.00 0.00 O ATOM 503 CB ILE A 33 -3.453 -0.089 -4.916 1.00 0.00 C ATOM 504 CG1 ILE A 33 -2.461 0.877 -5.567 1.00 0.00 C ATOM 505 CG2 ILE A 33 -2.821 -1.461 -4.727 1.00 0.00 C ATOM 506 CD1 ILE A 33 -1.262 1.193 -4.698 1.00 0.00 C ATOM 0 H ILE A 33 -5.470 1.672 -5.179 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.474 -0.611 -6.749 1.00 0.00 H new ATOM 0 HB ILE A 33 -3.722 0.304 -3.935 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.114 0.449 -6.508 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.978 1.806 -5.810 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.920 -1.366 -4.121 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.528 -2.121 -4.225 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.562 -1.879 -5.700 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -0.603 1.883 -5.225 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.598 1.650 -3.767 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -0.721 0.273 -4.476 1.00 0.00 H new ATOM 518 N HIS A 34 -5.737 -2.393 -5.545 1.00 0.00 N ATOM 519 CA HIS A 34 -6.615 -3.408 -4.973 1.00 0.00 C ATOM 520 C HIS A 34 -5.885 -4.188 -3.886 1.00 0.00 C ATOM 521 O HIS A 34 -4.885 -4.854 -4.154 1.00 0.00 O ATOM 522 CB HIS A 34 -7.108 -4.363 -6.063 1.00 0.00 C ATOM 523 CG HIS A 34 -7.957 -3.701 -7.103 1.00 0.00 C ATOM 524 ND1 HIS A 34 -7.433 -3.052 -8.201 1.00 0.00 N ATOM 525 CD2 HIS A 34 -9.303 -3.591 -7.211 1.00 0.00 C ATOM 526 CE1 HIS A 34 -8.419 -2.571 -8.937 1.00 0.00 C ATOM 527 NE2 HIS A 34 -9.563 -2.884 -8.359 1.00 0.00 N ATOM 0 H HIS A 34 -5.159 -2.725 -6.317 1.00 0.00 H new ATOM 0 HA HIS A 34 -7.476 -2.909 -4.529 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -6.247 -4.822 -6.548 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -7.679 -5.167 -5.598 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -10.035 -3.986 -6.522 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -8.307 -2.015 -9.856 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -10.490 -2.640 -8.708 1.00 0.00 H new ATOM 536 N VAL A 35 -6.391 -4.109 -2.662 1.00 0.00 N ATOM 537 CA VAL A 35 -5.774 -4.800 -1.536 1.00 0.00 C ATOM 538 C VAL A 35 -6.025 -6.303 -1.594 1.00 0.00 C ATOM 539 O VAL A 35 -7.140 -6.750 -1.861 1.00 0.00 O ATOM 540 CB VAL A 35 -6.294 -4.256 -0.192 1.00 0.00 C ATOM 541 CG1 VAL A 35 -5.613 -4.959 0.972 1.00 0.00 C ATOM 542 CG2 VAL A 35 -6.087 -2.750 -0.107 1.00 0.00 C ATOM 0 H VAL A 35 -7.226 -3.574 -2.423 1.00 0.00 H new ATOM 0 HA VAL A 35 -4.702 -4.616 -1.608 1.00 0.00 H new ATOM 0 HB VAL A 35 -7.364 -4.458 -0.132 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -5.995 -4.560 1.912 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -5.819 -6.028 0.922 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -4.537 -4.793 0.918 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -6.461 -2.385 0.850 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -5.024 -2.523 -0.192 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -6.628 -2.262 -0.918 1.00 0.00 H new ATOM 552 N THR A 36 -4.975 -7.078 -1.344 1.00 0.00 N ATOM 553 CA THR A 36 -5.070 -8.532 -1.356 1.00 0.00 C ATOM 554 C THR A 36 -4.752 -9.096 0.023 1.00 0.00 C ATOM 555 O THR A 36 -5.090 -10.237 0.337 1.00 0.00 O ATOM 556 CB THR A 36 -4.111 -9.153 -2.390 1.00 0.00 C ATOM 557 OG1 THR A 36 -2.756 -8.847 -2.047 1.00 0.00 O ATOM 558 CG2 THR A 36 -4.414 -8.635 -3.788 1.00 0.00 C ATOM 0 H THR A 36 -4.044 -6.720 -1.130 1.00 0.00 H new ATOM 0 HA THR A 36 -6.093 -8.788 -1.633 1.00 0.00 H new ATOM 0 HB THR A 36 -4.253 -10.234 -2.381 1.00 0.00 H new ATOM 0 HG1 THR A 36 -2.695 -7.913 -1.756 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.724 -9.087 -4.501 1.00 0.00 H new ATOM 0 HG22 THR A 36 -5.438 -8.895 -4.058 1.00 0.00 H new ATOM 0 HG23 THR A 36 -4.297 -7.551 -3.808 1.00 0.00 H new ATOM 566 N ARG A 37 -4.098 -8.278 0.841 1.00 0.00 N ATOM 567 CA ARG A 37 -3.727 -8.671 2.194 1.00 0.00 C ATOM 568 C ARG A 37 -3.615 -7.439 3.090 1.00 0.00 C ATOM 569 O ARG A 37 -2.650 -6.681 2.996 1.00 0.00 O ATOM 570 CB ARG A 37 -2.402 -9.437 2.183 1.00 0.00 C ATOM 571 CG ARG A 37 -2.006 -9.990 3.541 1.00 0.00 C ATOM 572 CD ARG A 37 -0.682 -10.734 3.475 1.00 0.00 C ATOM 573 NE ARG A 37 -0.332 -11.338 4.758 1.00 0.00 N ATOM 574 CZ ARG A 37 0.648 -12.222 4.916 1.00 0.00 C ATOM 575 NH1 ARG A 37 1.381 -12.600 3.877 1.00 0.00 N ATOM 576 NH2 ARG A 37 0.897 -12.730 6.115 1.00 0.00 N ATOM 0 H ARG A 37 -3.813 -7.332 0.587 1.00 0.00 H new ATOM 0 HA ARG A 37 -4.504 -9.325 2.590 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -2.474 -10.260 1.472 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -1.613 -8.775 1.826 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -1.930 -9.174 4.259 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.784 -10.662 3.903 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -0.739 -11.510 2.712 1.00 0.00 H new ATOM 0 HD3 ARG A 37 0.106 -10.046 3.171 1.00 0.00 H new ATOM 0 HE ARG A 37 -0.871 -11.066 5.580 1.00 0.00 H new ATOM 0 HH11 ARG A 37 1.194 -12.212 2.952 1.00 0.00 H new ATOM 0 HH12 ARG A 37 2.132 -13.279 4.003 1.00 0.00 H new ATOM 0 HH21 ARG A 37 0.336 -12.443 6.917 1.00 0.00 H new ATOM 0 HH22 ARG A 37 1.649 -13.408 6.235 1.00 0.00 H new ATOM 590 N VAL A 38 -4.606 -7.246 3.958 1.00 0.00 N ATOM 591 CA VAL A 38 -4.618 -6.097 4.857 1.00 0.00 C ATOM 592 C VAL A 38 -4.300 -6.505 6.294 1.00 0.00 C ATOM 593 O VAL A 38 -5.068 -7.223 6.935 1.00 0.00 O ATOM 594 CB VAL A 38 -5.978 -5.367 4.813 1.00 0.00 C ATOM 595 CG1 VAL A 38 -7.128 -6.349 4.983 1.00 0.00 C ATOM 596 CG2 VAL A 38 -6.042 -4.274 5.872 1.00 0.00 C ATOM 0 H VAL A 38 -5.408 -7.869 4.057 1.00 0.00 H new ATOM 0 HA VAL A 38 -3.841 -5.416 4.510 1.00 0.00 H new ATOM 0 HB VAL A 38 -6.075 -4.898 3.834 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -8.075 -5.810 4.948 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -7.100 -7.085 4.179 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -7.034 -6.856 5.943 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -7.009 -3.774 5.821 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -5.914 -4.717 6.860 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -5.249 -3.548 5.694 1.00 0.00 H new ATOM 650 N TRP A 43 2.671 -3.029 6.894 1.00 0.00 N ATOM 651 CA TRP A 43 2.763 -2.984 5.440 1.00 0.00 C ATOM 652 C TRP A 43 1.588 -3.704 4.788 1.00 0.00 C ATOM 653 O TRP A 43 1.159 -4.761 5.249 1.00 0.00 O ATOM 654 CB TRP A 43 4.079 -3.599 4.971 1.00 0.00 C ATOM 655 CG TRP A 43 5.196 -2.607 4.881 1.00 0.00 C ATOM 656 CD1 TRP A 43 6.116 -2.313 5.848 1.00 0.00 C ATOM 657 CD2 TRP A 43 5.509 -1.777 3.760 1.00 0.00 C ATOM 658 NE1 TRP A 43 6.983 -1.350 5.393 1.00 0.00 N ATOM 659 CE2 TRP A 43 6.634 -1.006 4.113 1.00 0.00 C ATOM 660 CE3 TRP A 43 4.949 -1.611 2.490 1.00 0.00 C ATOM 661 CZ2 TRP A 43 7.210 -0.087 3.242 1.00 0.00 C ATOM 662 CZ3 TRP A 43 5.523 -0.696 1.626 1.00 0.00 C ATOM 663 CH2 TRP A 43 6.643 0.055 2.005 1.00 0.00 C ATOM 0 HA TRP A 43 2.730 -1.938 5.137 1.00 0.00 H new ATOM 0 HB2 TRP A 43 4.365 -4.396 5.657 1.00 0.00 H new ATOM 0 HB3 TRP A 43 3.930 -4.058 3.994 1.00 0.00 H new ATOM 0 HD1 TRP A 43 6.155 -2.770 6.826 1.00 0.00 H new ATOM 0 HE1 TRP A 43 7.761 -0.955 5.922 1.00 0.00 H new ATOM 0 HE3 TRP A 43 4.085 -2.186 2.189 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 8.073 0.493 3.532 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 5.100 -0.558 0.642 1.00 0.00 H new ATOM 0 HH2 TRP A 43 7.068 0.761 1.306 1.00 0.00 H new ATOM 674 N TRP A 44 1.076 -3.120 3.708 1.00 0.00 N ATOM 675 CA TRP A 44 -0.053 -3.695 2.986 1.00 0.00 C ATOM 676 C TRP A 44 0.367 -4.184 1.601 1.00 0.00 C ATOM 677 O TRP A 44 1.142 -3.529 0.908 1.00 0.00 O ATOM 678 CB TRP A 44 -1.175 -2.661 2.851 1.00 0.00 C ATOM 679 CG TRP A 44 -1.896 -2.365 4.134 1.00 0.00 C ATOM 680 CD1 TRP A 44 -1.538 -2.753 5.396 1.00 0.00 C ATOM 681 CD2 TRP A 44 -3.107 -1.613 4.277 1.00 0.00 C ATOM 682 NE1 TRP A 44 -2.451 -2.289 6.311 1.00 0.00 N ATOM 683 CE2 TRP A 44 -3.423 -1.586 5.649 1.00 0.00 C ATOM 684 CE3 TRP A 44 -3.955 -0.959 3.379 1.00 0.00 C ATOM 685 CZ2 TRP A 44 -4.549 -0.931 6.141 1.00 0.00 C ATOM 686 CZ3 TRP A 44 -5.072 -0.309 3.868 1.00 0.00 C ATOM 687 CH2 TRP A 44 -5.361 -0.300 5.239 1.00 0.00 C ATOM 0 H TRP A 44 1.427 -2.247 3.314 1.00 0.00 H new ATOM 0 HA TRP A 44 -0.415 -4.551 3.557 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -0.755 -1.734 2.461 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -1.896 -3.018 2.116 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -0.664 -3.339 5.638 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -2.412 -2.443 7.319 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -3.741 -0.962 2.320 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.773 -0.922 7.197 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -5.733 0.200 3.182 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -6.243 0.215 5.591 1.00 0.00 H new ATOM 698 N GLU A 45 -0.154 -5.342 1.211 1.00 0.00 N ATOM 699 CA GLU A 45 0.148 -5.927 -0.092 1.00 0.00 C ATOM 700 C GLU A 45 -1.050 -5.789 -1.029 1.00 0.00 C ATOM 701 O GLU A 45 -2.182 -6.088 -0.648 1.00 0.00 O ATOM 702 CB GLU A 45 0.525 -7.404 0.061 1.00 0.00 C ATOM 703 CG GLU A 45 0.785 -8.111 -1.261 1.00 0.00 C ATOM 704 CD GLU A 45 1.082 -9.587 -1.086 1.00 0.00 C ATOM 705 OE1 GLU A 45 0.126 -10.390 -1.089 1.00 0.00 O ATOM 706 OE2 GLU A 45 2.272 -9.941 -0.946 1.00 0.00 O ATOM 0 H GLU A 45 -0.791 -5.898 1.782 1.00 0.00 H new ATOM 0 HA GLU A 45 0.994 -5.390 -0.522 1.00 0.00 H new ATOM 0 HB2 GLU A 45 1.416 -7.479 0.684 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -0.277 -7.921 0.588 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -0.084 -7.994 -1.908 1.00 0.00 H new ATOM 0 HG3 GLU A 45 1.625 -7.633 -1.765 1.00 0.00 H new ATOM 713 N GLY A 46 -0.797 -5.338 -2.253 1.00 0.00 N ATOM 714 CA GLY A 46 -1.872 -5.167 -3.214 1.00 0.00 C ATOM 715 C GLY A 46 -1.416 -5.346 -4.648 1.00 0.00 C ATOM 716 O GLY A 46 -0.244 -5.621 -4.906 1.00 0.00 O ATOM 0 H GLY A 46 0.130 -5.088 -2.597 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.663 -5.885 -2.998 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.303 -4.173 -3.097 1.00 0.00 H new ATOM 720 N THR A 47 -2.348 -5.186 -5.583 1.00 0.00 N ATOM 721 CA THR A 47 -2.047 -5.333 -7.000 1.00 0.00 C ATOM 722 C THR A 47 -2.423 -4.072 -7.775 1.00 0.00 C ATOM 723 O THR A 47 -3.376 -3.377 -7.424 1.00 0.00 O ATOM 724 CB THR A 47 -2.791 -6.540 -7.604 1.00 0.00 C ATOM 725 OG1 THR A 47 -2.465 -7.730 -6.876 1.00 0.00 O ATOM 726 CG2 THR A 47 -2.431 -6.727 -9.071 1.00 0.00 C ATOM 0 H THR A 47 -3.321 -4.954 -5.382 1.00 0.00 H new ATOM 0 HA THR A 47 -0.973 -5.498 -7.085 1.00 0.00 H new ATOM 0 HB THR A 47 -3.861 -6.347 -7.532 1.00 0.00 H new ATOM 0 HG1 THR A 47 -2.943 -8.492 -7.264 1.00 0.00 H new ATOM 0 HG21 THR A 47 -2.970 -7.585 -9.471 1.00 0.00 H new ATOM 0 HG22 THR A 47 -2.706 -5.833 -9.630 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.358 -6.897 -9.164 1.00 0.00 H new ATOM 734 N LEU A 48 -1.665 -3.785 -8.829 1.00 0.00 N ATOM 735 CA LEU A 48 -1.913 -2.613 -9.660 1.00 0.00 C ATOM 736 C LEU A 48 -1.483 -2.882 -11.099 1.00 0.00 C ATOM 737 O LEU A 48 -0.743 -3.829 -11.365 1.00 0.00 O ATOM 738 CB LEU A 48 -1.173 -1.392 -9.100 1.00 0.00 C ATOM 739 CG LEU A 48 -1.468 -0.063 -9.806 1.00 0.00 C ATOM 740 CD1 LEU A 48 -2.958 0.238 -9.785 1.00 0.00 C ATOM 741 CD2 LEU A 48 -0.690 1.069 -9.154 1.00 0.00 C ATOM 0 H LEU A 48 -0.871 -4.351 -9.128 1.00 0.00 H new ATOM 0 HA LEU A 48 -2.982 -2.402 -9.651 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.426 -1.287 -8.045 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.101 -1.582 -9.153 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.150 -0.150 -10.845 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.145 1.185 -10.291 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.498 -0.559 -10.296 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -3.301 0.304 -8.753 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.911 2.005 -9.667 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -0.979 1.153 -8.106 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.378 0.862 -9.221 1.00 0.00 H new ATOM 753 N ASN A 49 -1.961 -2.054 -12.023 1.00 0.00 N ATOM 754 CA ASN A 49 -1.635 -2.204 -13.439 1.00 0.00 C ATOM 755 C ASN A 49 -0.124 -2.241 -13.668 1.00 0.00 C ATOM 756 O ASN A 49 0.529 -1.199 -13.729 1.00 0.00 O ATOM 757 CB ASN A 49 -2.252 -1.063 -14.247 1.00 0.00 C ATOM 758 CG ASN A 49 -3.768 -1.049 -14.169 1.00 0.00 C ATOM 759 OD1 ASN A 49 -4.403 -2.093 -14.024 1.00 0.00 O ATOM 760 ND2 ASN A 49 -4.355 0.138 -14.268 1.00 0.00 N ATOM 0 H ASN A 49 -2.578 -1.269 -11.816 1.00 0.00 H new ATOM 0 HA ASN A 49 -2.051 -3.154 -13.774 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -1.864 -0.112 -13.882 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -1.946 -1.153 -15.289 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -5.372 0.209 -14.225 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -3.789 0.978 -14.387 1.00 0.00 H new ATOM 767 N GLY A 50 0.420 -3.449 -13.793 1.00 0.00 N ATOM 768 CA GLY A 50 1.844 -3.607 -14.032 1.00 0.00 C ATOM 769 C GLY A 50 2.692 -3.363 -12.797 1.00 0.00 C ATOM 770 O GLY A 50 3.921 -3.355 -12.876 1.00 0.00 O ATOM 0 H GLY A 50 -0.102 -4.323 -13.733 1.00 0.00 H new ATOM 0 HA2 GLY A 50 2.034 -4.615 -14.401 1.00 0.00 H new ATOM 0 HA3 GLY A 50 2.152 -2.917 -14.818 1.00 0.00 H new ATOM 774 N ARG A 51 2.044 -3.162 -11.654 1.00 0.00 N ATOM 775 CA ARG A 51 2.760 -2.918 -10.406 1.00 0.00 C ATOM 776 C ARG A 51 2.182 -3.751 -9.268 1.00 0.00 C ATOM 777 O ARG A 51 1.041 -3.549 -8.853 1.00 0.00 O ATOM 778 CB ARG A 51 2.707 -1.433 -10.045 1.00 0.00 C ATOM 779 CG ARG A 51 3.306 -0.530 -11.111 1.00 0.00 C ATOM 780 CD ARG A 51 3.222 0.935 -10.712 1.00 0.00 C ATOM 781 NE ARG A 51 3.709 1.817 -11.769 1.00 0.00 N ATOM 782 CZ ARG A 51 3.724 3.144 -11.676 1.00 0.00 C ATOM 783 NH1 ARG A 51 3.295 3.741 -10.572 1.00 0.00 N ATOM 784 NH2 ARG A 51 4.173 3.875 -12.687 1.00 0.00 N ATOM 0 H ARG A 51 1.028 -3.163 -11.566 1.00 0.00 H new ATOM 0 HA ARG A 51 3.799 -3.214 -10.552 1.00 0.00 H new ATOM 0 HB2 ARG A 51 1.669 -1.145 -9.876 1.00 0.00 H new ATOM 0 HB3 ARG A 51 3.238 -1.276 -9.106 1.00 0.00 H new ATOM 0 HG2 ARG A 51 4.348 -0.804 -11.278 1.00 0.00 H new ATOM 0 HG3 ARG A 51 2.782 -0.682 -12.055 1.00 0.00 H new ATOM 0 HD2 ARG A 51 2.188 1.188 -10.476 1.00 0.00 H new ATOM 0 HD3 ARG A 51 3.805 1.098 -9.806 1.00 0.00 H new ATOM 0 HE ARG A 51 4.058 1.391 -12.628 1.00 0.00 H new ATOM 0 HH11 ARG A 51 2.952 3.182 -9.790 1.00 0.00 H new ATOM 0 HH12 ARG A 51 3.308 4.759 -10.505 1.00 0.00 H new ATOM 0 HH21 ARG A 51 4.507 3.420 -13.537 1.00 0.00 H new ATOM 0 HH22 ARG A 51 4.184 4.892 -12.615 1.00 0.00 H new ATOM 798 N THR A 52 2.978 -4.690 -8.764 1.00 0.00 N ATOM 799 CA THR A 52 2.543 -5.552 -7.670 1.00 0.00 C ATOM 800 C THR A 52 3.671 -5.777 -6.669 1.00 0.00 C ATOM 801 O THR A 52 4.796 -6.104 -7.048 1.00 0.00 O ATOM 802 CB THR A 52 2.050 -6.917 -8.190 1.00 0.00 C ATOM 803 OG1 THR A 52 1.034 -6.726 -9.182 1.00 0.00 O ATOM 804 CG2 THR A 52 1.496 -7.761 -7.051 1.00 0.00 C ATOM 0 H THR A 52 3.925 -4.873 -9.095 1.00 0.00 H new ATOM 0 HA THR A 52 1.716 -5.043 -7.174 1.00 0.00 H new ATOM 0 HB THR A 52 2.898 -7.440 -8.633 1.00 0.00 H new ATOM 0 HG1 THR A 52 0.727 -7.598 -9.508 1.00 0.00 H new ATOM 0 HG21 THR A 52 1.154 -8.720 -7.441 1.00 0.00 H new ATOM 0 HG22 THR A 52 2.277 -7.929 -6.309 1.00 0.00 H new ATOM 0 HG23 THR A 52 0.660 -7.240 -6.585 1.00 0.00 H new ATOM 812 N GLY A 53 3.363 -5.600 -5.387 1.00 0.00 N ATOM 813 CA GLY A 53 4.361 -5.789 -4.350 1.00 0.00 C ATOM 814 C GLY A 53 3.860 -5.383 -2.977 1.00 0.00 C ATOM 815 O GLY A 53 3.157 -6.145 -2.315 1.00 0.00 O ATOM 0 H GLY A 53 2.440 -5.329 -5.048 1.00 0.00 H new ATOM 0 HA2 GLY A 53 4.662 -6.836 -4.328 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.249 -5.207 -4.595 1.00 0.00 H new ATOM 819 N TRP A 54 4.217 -4.172 -2.553 1.00 0.00 N ATOM 820 CA TRP A 54 3.808 -3.657 -1.248 1.00 0.00 C ATOM 821 C TRP A 54 3.693 -2.135 -1.275 1.00 0.00 C ATOM 822 O TRP A 54 4.307 -1.471 -2.110 1.00 0.00 O ATOM 823 CB TRP A 54 4.817 -4.059 -0.167 1.00 0.00 C ATOM 824 CG TRP A 54 4.886 -5.534 0.089 1.00 0.00 C ATOM 825 CD1 TRP A 54 5.639 -6.447 -0.590 1.00 0.00 C ATOM 826 CD2 TRP A 54 4.185 -6.263 1.102 1.00 0.00 C ATOM 827 NE1 TRP A 54 5.445 -7.702 -0.063 1.00 0.00 N ATOM 828 CE2 TRP A 54 4.557 -7.615 0.977 1.00 0.00 C ATOM 829 CE3 TRP A 54 3.277 -5.904 2.102 1.00 0.00 C ATOM 830 CZ2 TRP A 54 4.053 -8.606 1.815 1.00 0.00 C ATOM 831 CZ3 TRP A 54 2.778 -6.888 2.933 1.00 0.00 C ATOM 832 CH2 TRP A 54 3.166 -8.226 2.786 1.00 0.00 C ATOM 0 H TRP A 54 4.791 -3.527 -3.097 1.00 0.00 H new ATOM 0 HA TRP A 54 2.834 -4.088 -1.016 1.00 0.00 H new ATOM 0 HB2 TRP A 54 5.806 -3.705 -0.459 1.00 0.00 H new ATOM 0 HB3 TRP A 54 4.559 -3.552 0.762 1.00 0.00 H new ATOM 0 HD1 TRP A 54 6.291 -6.218 -1.419 1.00 0.00 H new ATOM 0 HE1 TRP A 54 5.890 -8.559 -0.393 1.00 0.00 H new ATOM 0 HE3 TRP A 54 2.971 -4.875 2.223 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 4.351 -9.638 1.703 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 2.076 -6.621 3.710 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.758 -8.972 3.452 1.00 0.00 H new ATOM 843 N PHE A 55 2.906 -1.591 -0.353 1.00 0.00 N ATOM 844 CA PHE A 55 2.710 -0.149 -0.268 1.00 0.00 C ATOM 845 C PHE A 55 2.436 0.278 1.176 1.00 0.00 C ATOM 846 O PHE A 55 1.692 -0.390 1.894 1.00 0.00 O ATOM 847 CB PHE A 55 1.559 0.285 -1.180 1.00 0.00 C ATOM 848 CG PHE A 55 0.253 -0.396 -0.882 1.00 0.00 C ATOM 849 CD1 PHE A 55 -0.020 -1.654 -1.396 1.00 0.00 C ATOM 850 CD2 PHE A 55 -0.704 0.222 -0.093 1.00 0.00 C ATOM 851 CE1 PHE A 55 -1.221 -2.282 -1.129 1.00 0.00 C ATOM 852 CE2 PHE A 55 -1.909 -0.401 0.176 1.00 0.00 C ATOM 853 CZ PHE A 55 -2.167 -1.654 -0.343 1.00 0.00 C ATOM 0 H PHE A 55 2.393 -2.128 0.346 1.00 0.00 H new ATOM 0 HA PHE A 55 3.625 0.341 -0.601 1.00 0.00 H new ATOM 0 HB2 PHE A 55 1.424 1.363 -1.090 1.00 0.00 H new ATOM 0 HB3 PHE A 55 1.834 0.084 -2.215 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.715 -2.149 -2.013 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -0.507 1.202 0.317 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -1.420 -3.263 -1.534 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -2.647 0.092 0.791 1.00 0.00 H new ATOM 0 HZ PHE A 55 -3.107 -2.142 -0.135 1.00 0.00 H new ATOM 863 N PRO A 56 3.039 1.399 1.625 1.00 0.00 N ATOM 864 CA PRO A 56 2.859 1.899 2.994 1.00 0.00 C ATOM 865 C PRO A 56 1.406 2.247 3.295 1.00 0.00 C ATOM 866 O PRO A 56 0.761 2.968 2.533 1.00 0.00 O ATOM 867 CB PRO A 56 3.727 3.163 3.043 1.00 0.00 C ATOM 868 CG PRO A 56 4.672 3.035 1.898 1.00 0.00 C ATOM 869 CD PRO A 56 3.935 2.266 0.841 1.00 0.00 C ATOM 0 HA PRO A 56 3.138 1.149 3.734 1.00 0.00 H new ATOM 0 HB2 PRO A 56 3.118 4.062 2.952 1.00 0.00 H new ATOM 0 HB3 PRO A 56 4.263 3.236 3.989 1.00 0.00 H new ATOM 0 HG2 PRO A 56 4.974 4.015 1.529 1.00 0.00 H new ATOM 0 HG3 PRO A 56 5.581 2.514 2.198 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.378 2.926 0.176 1.00 0.00 H new ATOM 0 HD3 PRO A 56 4.614 1.685 0.217 1.00 0.00 H new ATOM 877 N SER A 57 0.899 1.735 4.413 1.00 0.00 N ATOM 878 CA SER A 57 -0.479 1.990 4.816 1.00 0.00 C ATOM 879 C SER A 57 -0.661 3.441 5.250 1.00 0.00 C ATOM 880 O SER A 57 -1.784 3.943 5.317 1.00 0.00 O ATOM 881 CB SER A 57 -0.881 1.053 5.957 1.00 0.00 C ATOM 882 OG SER A 57 -0.107 1.303 7.117 1.00 0.00 O ATOM 0 H SER A 57 1.423 1.141 5.056 1.00 0.00 H new ATOM 0 HA SER A 57 -1.122 1.803 3.956 1.00 0.00 H new ATOM 0 HB2 SER A 57 -1.938 1.186 6.186 1.00 0.00 H new ATOM 0 HB3 SER A 57 -0.750 0.017 5.645 1.00 0.00 H new ATOM 0 HG SER A 57 -0.384 0.693 7.833 1.00 0.00 H new ATOM 888 N ASN A 58 0.450 4.109 5.543 1.00 0.00 N ATOM 889 CA ASN A 58 0.414 5.502 5.971 1.00 0.00 C ATOM 890 C ASN A 58 0.390 6.438 4.768 1.00 0.00 C ATOM 891 O ASN A 58 0.023 7.608 4.884 1.00 0.00 O ATOM 892 CB ASN A 58 1.623 5.819 6.856 1.00 0.00 C ATOM 893 CG ASN A 58 1.683 4.944 8.094 1.00 0.00 C ATOM 894 OD1 ASN A 58 1.236 3.798 8.083 1.00 0.00 O ATOM 895 ND2 ASN A 58 2.238 5.485 9.172 1.00 0.00 N ATOM 0 H ASN A 58 1.386 3.708 5.492 1.00 0.00 H new ATOM 0 HA ASN A 58 -0.498 5.656 6.548 1.00 0.00 H new ATOM 0 HB2 ASN A 58 2.537 5.687 6.277 1.00 0.00 H new ATOM 0 HB3 ASN A 58 1.584 6.866 7.157 1.00 0.00 H new ATOM 0 HD21 ASN A 58 2.306 4.946 10.035 1.00 0.00 H new ATOM 0 HD22 ASN A 58 2.596 6.439 9.137 1.00 0.00 H new ATOM 902 N TYR A 59 0.782 5.914 3.610 1.00 0.00 N ATOM 903 CA TYR A 59 0.804 6.700 2.381 1.00 0.00 C ATOM 904 C TYR A 59 -0.477 6.500 1.579 1.00 0.00 C ATOM 905 O TYR A 59 -0.675 7.137 0.543 1.00 0.00 O ATOM 906 CB TYR A 59 2.015 6.319 1.530 1.00 0.00 C ATOM 907 CG TYR A 59 3.215 7.219 1.735 1.00 0.00 C ATOM 908 CD1 TYR A 59 3.642 7.565 3.012 1.00 0.00 C ATOM 909 CD2 TYR A 59 3.919 7.724 0.649 1.00 0.00 C ATOM 910 CE1 TYR A 59 4.735 8.389 3.199 1.00 0.00 C ATOM 911 CE2 TYR A 59 5.013 8.549 0.829 1.00 0.00 C ATOM 912 CZ TYR A 59 5.416 8.879 2.106 1.00 0.00 C ATOM 913 OH TYR A 59 6.505 9.701 2.288 1.00 0.00 O ATOM 0 H TYR A 59 1.089 4.948 3.497 1.00 0.00 H new ATOM 0 HA TYR A 59 0.876 7.752 2.656 1.00 0.00 H new ATOM 0 HB2 TYR A 59 2.300 5.292 1.759 1.00 0.00 H new ATOM 0 HB3 TYR A 59 1.730 6.343 0.478 1.00 0.00 H new ATOM 0 HD1 TYR A 59 3.111 7.184 3.872 1.00 0.00 H new ATOM 0 HD2 TYR A 59 3.606 7.468 -0.352 1.00 0.00 H new ATOM 0 HE1 TYR A 59 5.054 8.648 4.198 1.00 0.00 H new ATOM 0 HE2 TYR A 59 5.550 8.933 -0.026 1.00 0.00 H new ATOM 0 HH TYR A 59 6.871 9.957 1.416 1.00 0.00 H new ATOM 923 N VAL A 60 -1.342 5.611 2.056 1.00 0.00 N ATOM 924 CA VAL A 60 -2.600 5.332 1.373 1.00 0.00 C ATOM 925 C VAL A 60 -3.785 5.380 2.338 1.00 0.00 C ATOM 926 O VAL A 60 -3.628 5.172 3.541 1.00 0.00 O ATOM 927 CB VAL A 60 -2.564 3.959 0.675 1.00 0.00 C ATOM 928 CG1 VAL A 60 -1.514 3.947 -0.426 1.00 0.00 C ATOM 929 CG2 VAL A 60 -2.296 2.849 1.682 1.00 0.00 C ATOM 0 H VAL A 60 -1.196 5.073 2.910 1.00 0.00 H new ATOM 0 HA VAL A 60 -2.729 6.110 0.621 1.00 0.00 H new ATOM 0 HB VAL A 60 -3.540 3.780 0.223 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -1.503 2.969 -0.908 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -1.752 4.713 -1.164 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -0.533 4.150 0.004 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -2.275 1.888 1.167 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -1.335 3.022 2.167 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -3.086 2.841 2.433 1.00 0.00 H new ATOM 939 N ARG A 61 -4.972 5.655 1.797 1.00 0.00 N ATOM 940 CA ARG A 61 -6.190 5.725 2.602 1.00 0.00 C ATOM 941 C ARG A 61 -7.346 5.030 1.888 1.00 0.00 C ATOM 942 O ARG A 61 -7.514 5.177 0.677 1.00 0.00 O ATOM 943 CB ARG A 61 -6.560 7.183 2.895 1.00 0.00 C ATOM 944 CG ARG A 61 -6.879 7.993 1.649 1.00 0.00 C ATOM 945 CD ARG A 61 -7.471 9.351 1.998 1.00 0.00 C ATOM 946 NE ARG A 61 -6.557 10.161 2.796 1.00 0.00 N ATOM 947 CZ ARG A 61 -6.570 11.491 2.814 1.00 0.00 C ATOM 948 NH1 ARG A 61 -7.455 12.157 2.085 1.00 0.00 N ATOM 949 NH2 ARG A 61 -5.700 12.155 3.562 1.00 0.00 N ATOM 0 H ARG A 61 -5.115 5.833 0.803 1.00 0.00 H new ATOM 0 HA ARG A 61 -6.001 5.214 3.546 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -7.422 7.203 3.562 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -5.735 7.659 3.426 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -5.971 8.132 1.062 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -7.580 7.440 1.025 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -7.720 9.884 1.080 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -8.402 9.210 2.547 1.00 0.00 H new ATOM 0 HE ARG A 61 -5.868 9.679 3.374 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -8.127 11.649 1.509 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -7.464 13.177 2.100 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -5.019 11.646 4.125 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -5.712 13.175 3.574 1.00 0.00 H new ATOM 963 N GLU A 62 -8.135 4.270 2.641 1.00 0.00 N ATOM 964 CA GLU A 62 -9.271 3.545 2.075 1.00 0.00 C ATOM 965 C GLU A 62 -10.185 4.481 1.290 1.00 0.00 C ATOM 966 O GLU A 62 -10.748 5.427 1.841 1.00 0.00 O ATOM 967 CB GLU A 62 -10.060 2.845 3.182 1.00 0.00 C ATOM 968 CG GLU A 62 -11.247 2.045 2.671 1.00 0.00 C ATOM 969 CD GLU A 62 -11.876 1.181 3.747 1.00 0.00 C ATOM 970 OE1 GLU A 62 -12.462 1.745 4.694 1.00 0.00 O ATOM 971 OE2 GLU A 62 -11.783 -0.061 3.640 1.00 0.00 O ATOM 0 H GLU A 62 -8.010 4.139 3.645 1.00 0.00 H new ATOM 0 HA GLU A 62 -8.882 2.794 1.387 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -9.392 2.179 3.728 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -10.415 3.592 3.892 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -11.998 2.729 2.275 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -10.925 1.412 1.844 1.00 0.00 H new ATOM 978 N VAL A 63 -10.325 4.207 -0.004 1.00 0.00 N ATOM 979 CA VAL A 63 -11.165 5.018 -0.877 1.00 0.00 C ATOM 980 C VAL A 63 -12.510 4.339 -1.147 1.00 0.00 C ATOM 981 O VAL A 63 -12.573 3.313 -1.825 1.00 0.00 O ATOM 982 CB VAL A 63 -10.447 5.316 -2.213 1.00 0.00 C ATOM 983 CG1 VAL A 63 -9.979 4.030 -2.881 1.00 0.00 C ATOM 984 CG2 VAL A 63 -11.348 6.112 -3.146 1.00 0.00 C ATOM 0 H VAL A 63 -9.865 3.426 -0.472 1.00 0.00 H new ATOM 0 HA VAL A 63 -11.354 5.960 -0.361 1.00 0.00 H new ATOM 0 HB VAL A 63 -9.567 5.920 -1.993 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -9.477 4.269 -3.819 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -9.286 3.509 -2.221 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -10.839 3.391 -3.082 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -10.821 6.310 -4.080 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -12.252 5.540 -3.354 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -11.617 7.057 -2.674 1.00 0.00 H new