USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 479 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 29 GLN : amide:sc= 0.982 K(o=2.2,f=-3.8) USER MOD Set 1.2: A 49 LYS NZ :NH3+ -161:sc= 1.23 (180deg=0) USER MOD Set 2.1: A 9 SER OG : rot 72:sc= 0.777 USER MOD Set 2.2: A 32 THR OG1 : rot -85:sc= -0.308 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 180:sc= -0.0313 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 CYS SG : rot -171:sc= 1.62 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 5:sc= -0.228 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 150:sc= -0.0541 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc=-0.00585 X(o=-0.0059,f=-0.37) USER MOD Single : A 56 HIS : no HD1:sc= -0.584 X(o=-0.58,f=-0.33) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 96 N SER A 9 8.425 -1.480 -1.721 1.00 0.00 N ATOM 97 CA SER A 9 7.299 -2.371 -1.946 1.00 0.00 C ATOM 98 C SER A 9 6.421 -2.188 -0.700 1.00 0.00 C ATOM 99 O SER A 9 6.923 -1.763 0.351 1.00 0.00 O ATOM 100 CB SER A 9 7.792 -3.805 -2.200 1.00 0.00 C ATOM 101 OG SER A 9 6.725 -4.721 -2.194 1.00 0.00 O ATOM 0 HA SER A 9 6.715 -2.148 -2.839 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.307 -3.850 -3.159 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.517 -4.083 -1.435 1.00 0.00 H new ATOM 0 HG SER A 9 6.191 -4.606 -3.008 1.00 0.00 H new ATOM 107 N ILE A 10 5.115 -2.468 -0.797 1.00 0.00 N ATOM 108 CA ILE A 10 4.166 -2.301 0.314 1.00 0.00 C ATOM 109 C ILE A 10 4.609 -3.073 1.547 1.00 0.00 C ATOM 110 O ILE A 10 4.248 -2.675 2.646 1.00 0.00 O ATOM 111 CB ILE A 10 2.699 -2.603 -0.078 1.00 0.00 C ATOM 112 CG1 ILE A 10 2.284 -1.844 -1.341 1.00 0.00 C ATOM 113 CG2 ILE A 10 1.737 -2.274 1.063 1.00 0.00 C ATOM 114 CD1 ILE A 10 0.985 -2.373 -1.950 1.00 0.00 C ATOM 0 H ILE A 10 4.684 -2.819 -1.652 1.00 0.00 H new ATOM 0 HA ILE A 10 4.180 -1.242 0.571 1.00 0.00 H new ATOM 0 HB ILE A 10 2.644 -3.672 -0.284 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.164 -0.787 -1.101 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.082 -1.914 -2.080 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.716 -2.498 0.754 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.991 -2.873 1.937 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.817 -1.216 1.313 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.741 -1.797 -2.842 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.110 -3.422 -2.218 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.178 -2.278 -1.224 1.00 0.00 H new ATOM 126 N VAL A 11 5.416 -4.118 1.402 1.00 0.00 N ATOM 127 CA VAL A 11 5.906 -4.901 2.529 1.00 0.00 C ATOM 128 C VAL A 11 6.491 -3.996 3.613 1.00 0.00 C ATOM 129 O VAL A 11 6.141 -4.106 4.789 1.00 0.00 O ATOM 130 CB VAL A 11 6.961 -5.918 2.072 1.00 0.00 C ATOM 131 CG1 VAL A 11 6.297 -7.078 1.331 1.00 0.00 C ATOM 132 CG2 VAL A 11 8.084 -5.386 1.168 1.00 0.00 C ATOM 0 H VAL A 11 5.750 -4.447 0.496 1.00 0.00 H new ATOM 0 HA VAL A 11 5.057 -5.441 2.948 1.00 0.00 H new ATOM 0 HB VAL A 11 7.433 -6.219 3.007 1.00 0.00 H new ATOM 0 HG11 VAL A 11 7.058 -7.790 1.013 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.589 -7.575 1.994 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.770 -6.697 0.457 1.00 0.00 H new ATOM 0 HG21 VAL A 11 8.764 -6.200 0.915 1.00 0.00 H new ATOM 0 HG22 VAL A 11 7.653 -4.976 0.255 1.00 0.00 H new ATOM 0 HG23 VAL A 11 8.634 -4.604 1.692 1.00 0.00 H new ATOM 142 N SER A 12 7.345 -3.066 3.196 1.00 0.00 N ATOM 143 CA SER A 12 8.008 -2.121 4.059 1.00 0.00 C ATOM 144 C SER A 12 6.999 -1.168 4.696 1.00 0.00 C ATOM 145 O SER A 12 7.075 -0.909 5.903 1.00 0.00 O ATOM 146 CB SER A 12 9.064 -1.405 3.215 1.00 0.00 C ATOM 147 OG SER A 12 9.972 -2.376 2.722 1.00 0.00 O ATOM 0 H SER A 12 7.596 -2.954 2.214 1.00 0.00 H new ATOM 0 HA SER A 12 8.499 -2.619 4.895 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.593 -0.872 2.389 1.00 0.00 H new ATOM 0 HB3 SER A 12 9.590 -0.663 3.815 1.00 0.00 H new ATOM 0 HG SER A 12 10.657 -1.936 2.176 1.00 0.00 H new ATOM 153 N PHE A 13 6.051 -0.661 3.896 1.00 0.00 N ATOM 154 CA PHE A 13 5.028 0.257 4.388 1.00 0.00 C ATOM 155 C PHE A 13 4.178 -0.448 5.448 1.00 0.00 C ATOM 156 O PHE A 13 3.951 0.074 6.538 1.00 0.00 O ATOM 157 CB PHE A 13 4.181 0.774 3.211 1.00 0.00 C ATOM 158 CG PHE A 13 3.133 1.801 3.598 1.00 0.00 C ATOM 159 CD1 PHE A 13 1.761 1.565 3.374 1.00 0.00 C ATOM 160 CD2 PHE A 13 3.542 3.009 4.189 1.00 0.00 C ATOM 161 CE1 PHE A 13 0.809 2.519 3.783 1.00 0.00 C ATOM 162 CE2 PHE A 13 2.591 3.950 4.616 1.00 0.00 C ATOM 163 CZ PHE A 13 1.227 3.690 4.434 1.00 0.00 C ATOM 0 H PHE A 13 5.976 -0.876 2.902 1.00 0.00 H new ATOM 0 HA PHE A 13 5.493 1.123 4.858 1.00 0.00 H new ATOM 0 HB2 PHE A 13 4.845 1.213 2.466 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.685 -0.073 2.736 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.441 0.654 2.890 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.595 3.215 4.316 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.241 2.350 3.596 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.910 4.870 5.083 1.00 0.00 H new ATOM 0 HZ PHE A 13 0.493 4.394 4.797 1.00 0.00 H new ATOM 173 N PHE A 14 3.732 -1.665 5.146 1.00 0.00 N ATOM 174 CA PHE A 14 2.921 -2.502 6.008 1.00 0.00 C ATOM 175 C PHE A 14 3.643 -2.814 7.298 1.00 0.00 C ATOM 176 O PHE A 14 3.017 -2.686 8.348 1.00 0.00 O ATOM 177 CB PHE A 14 2.489 -3.765 5.258 1.00 0.00 C ATOM 178 CG PHE A 14 1.188 -3.624 4.487 1.00 0.00 C ATOM 179 CD1 PHE A 14 0.529 -4.790 4.069 1.00 0.00 C ATOM 180 CD2 PHE A 14 0.626 -2.367 4.177 1.00 0.00 C ATOM 181 CE1 PHE A 14 -0.667 -4.717 3.340 1.00 0.00 C ATOM 182 CE2 PHE A 14 -0.586 -2.290 3.477 1.00 0.00 C ATOM 183 CZ PHE A 14 -1.231 -3.465 3.057 1.00 0.00 C ATOM 0 H PHE A 14 3.939 -2.109 4.251 1.00 0.00 H new ATOM 0 HA PHE A 14 2.017 -1.959 6.284 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.280 -4.048 4.563 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.386 -4.580 5.974 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.948 -5.756 4.312 1.00 0.00 H new ATOM 0 HD2 PHE A 14 1.131 -1.462 4.480 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.151 -5.620 2.999 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.024 -1.327 3.261 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.163 -3.404 2.515 1.00 0.00 H new ATOM 193 N ALA A 15 4.927 -3.173 7.233 1.00 0.00 N ATOM 194 CA ALA A 15 5.715 -3.457 8.421 1.00 0.00 C ATOM 195 C ALA A 15 5.664 -2.224 9.329 1.00 0.00 C ATOM 196 O ALA A 15 5.442 -2.362 10.530 1.00 0.00 O ATOM 197 CB ALA A 15 7.149 -3.821 8.031 1.00 0.00 C ATOM 0 H ALA A 15 5.442 -3.273 6.358 1.00 0.00 H new ATOM 0 HA ALA A 15 5.309 -4.313 8.960 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.728 -4.031 8.930 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.139 -4.703 7.391 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.603 -2.988 7.494 1.00 0.00 H new ATOM 203 N ARG A 16 5.809 -1.014 8.766 1.00 0.00 N ATOM 204 CA ARG A 16 5.741 0.197 9.579 1.00 0.00 C ATOM 205 C ARG A 16 4.342 0.368 10.164 1.00 0.00 C ATOM 206 O ARG A 16 4.235 0.624 11.366 1.00 0.00 O ATOM 207 CB ARG A 16 6.221 1.435 8.809 1.00 0.00 C ATOM 208 CG ARG A 16 7.746 1.363 8.624 1.00 0.00 C ATOM 209 CD ARG A 16 8.428 2.722 8.447 1.00 0.00 C ATOM 210 NE ARG A 16 8.295 3.564 9.652 1.00 0.00 N ATOM 211 CZ ARG A 16 7.612 4.714 9.749 1.00 0.00 C ATOM 212 NH1 ARG A 16 6.948 5.213 8.715 1.00 0.00 N ATOM 213 NH2 ARG A 16 7.558 5.387 10.890 1.00 0.00 N ATOM 0 H ARG A 16 5.971 -0.855 7.771 1.00 0.00 H new ATOM 0 HA ARG A 16 6.431 0.086 10.415 1.00 0.00 H new ATOM 0 HB2 ARG A 16 5.728 1.487 7.838 1.00 0.00 H new ATOM 0 HB3 ARG A 16 5.952 2.341 9.352 1.00 0.00 H new ATOM 0 HG2 ARG A 16 8.181 0.862 9.489 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.965 0.744 7.754 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.484 2.572 8.223 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.991 3.239 7.592 1.00 0.00 H new ATOM 0 HE ARG A 16 8.770 3.239 10.494 1.00 0.00 H new ATOM 0 HH11 ARG A 16 6.950 4.720 7.822 1.00 0.00 H new ATOM 0 HH12 ARG A 16 6.436 6.090 8.813 1.00 0.00 H new ATOM 0 HH21 ARG A 16 8.042 5.032 11.715 1.00 0.00 H new ATOM 0 HH22 ARG A 16 7.033 6.260 10.943 1.00 0.00 H new ATOM 227 N LEU A 17 3.281 0.176 9.373 1.00 0.00 N ATOM 228 CA LEU A 17 1.902 0.307 9.860 1.00 0.00 C ATOM 229 C LEU A 17 1.604 -0.730 10.951 1.00 0.00 C ATOM 230 O LEU A 17 0.754 -0.482 11.804 1.00 0.00 O ATOM 231 CB LEU A 17 0.861 0.104 8.741 1.00 0.00 C ATOM 232 CG LEU A 17 0.816 1.143 7.607 1.00 0.00 C ATOM 233 CD1 LEU A 17 -0.330 0.777 6.659 1.00 0.00 C ATOM 234 CD2 LEU A 17 0.591 2.575 8.103 1.00 0.00 C ATOM 0 H LEU A 17 3.351 -0.072 8.386 1.00 0.00 H new ATOM 0 HA LEU A 17 1.823 1.321 10.252 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.037 -0.874 8.293 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.126 0.070 9.203 1.00 0.00 H new ATOM 0 HG LEU A 17 1.787 1.120 7.112 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.377 1.504 5.848 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.157 -0.217 6.246 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.272 0.784 7.207 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.570 3.256 7.252 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.358 2.631 8.636 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.401 2.859 8.775 1.00 0.00 H new ATOM 246 N GLY A 18 2.298 -1.869 10.954 1.00 0.00 N ATOM 247 CA GLY A 18 2.141 -2.955 11.903 1.00 0.00 C ATOM 248 C GLY A 18 1.366 -4.105 11.267 1.00 0.00 C ATOM 249 O GLY A 18 0.946 -5.031 11.966 1.00 0.00 O ATOM 0 H GLY A 18 3.018 -2.062 10.258 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.120 -3.305 12.231 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.616 -2.600 12.789 1.00 0.00 H new ATOM 253 N CYS A 19 1.069 -4.015 9.966 1.00 0.00 N ATOM 254 CA CYS A 19 0.330 -5.045 9.265 1.00 0.00 C ATOM 255 C CYS A 19 1.185 -6.311 9.170 1.00 0.00 C ATOM 256 O CYS A 19 2.410 -6.221 9.070 1.00 0.00 O ATOM 257 CB CYS A 19 -0.098 -4.540 7.887 1.00 0.00 C ATOM 258 SG CYS A 19 -1.182 -3.096 8.060 1.00 0.00 S ATOM 0 H CYS A 19 1.338 -3.225 9.380 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.577 -5.291 9.817 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.781 -4.276 7.299 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.617 -5.331 7.346 1.00 0.00 H new ATOM 0 HG CYS A 19 -1.537 -2.676 6.882 1.00 0.00 H new ATOM 264 N SER A 20 0.553 -7.485 9.178 1.00 0.00 N ATOM 265 CA SER A 20 1.245 -8.767 9.110 1.00 0.00 C ATOM 266 C SER A 20 0.624 -9.641 8.020 1.00 0.00 C ATOM 267 O SER A 20 1.055 -9.503 6.881 1.00 0.00 O ATOM 268 CB SER A 20 1.309 -9.397 10.503 1.00 0.00 C ATOM 269 OG SER A 20 2.023 -8.551 11.396 1.00 0.00 O ATOM 0 H SER A 20 -0.462 -7.571 9.232 1.00 0.00 H new ATOM 0 HA SER A 20 2.284 -8.638 8.808 1.00 0.00 H new ATOM 0 HB2 SER A 20 0.300 -9.566 10.880 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.795 -10.371 10.447 1.00 0.00 H new ATOM 0 HG SER A 20 2.055 -8.965 12.284 1.00 0.00 H new ATOM 275 N SER A 21 -0.424 -10.435 8.278 1.00 0.00 N ATOM 276 CA SER A 21 -1.028 -11.300 7.258 1.00 0.00 C ATOM 277 C SER A 21 -1.430 -10.574 5.968 1.00 0.00 C ATOM 278 O SER A 21 -1.412 -11.185 4.900 1.00 0.00 O ATOM 279 CB SER A 21 -2.217 -12.062 7.841 1.00 0.00 C ATOM 280 OG SER A 21 -1.838 -12.768 9.011 1.00 0.00 O ATOM 0 H SER A 21 -0.873 -10.495 9.192 1.00 0.00 H new ATOM 0 HA SER A 21 -0.246 -12.001 6.965 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.021 -11.365 8.076 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.606 -12.760 7.100 1.00 0.00 H new ATOM 0 HG SER A 21 -2.614 -13.248 9.369 1.00 0.00 H new ATOM 286 N CYS A 22 -1.757 -9.278 6.028 1.00 0.00 N ATOM 287 CA CYS A 22 -2.124 -8.545 4.823 1.00 0.00 C ATOM 288 C CYS A 22 -0.918 -8.447 3.875 1.00 0.00 C ATOM 289 O CYS A 22 -1.086 -8.421 2.655 1.00 0.00 O ATOM 290 CB CYS A 22 -2.705 -7.174 5.206 1.00 0.00 C ATOM 291 SG CYS A 22 -3.716 -6.507 3.857 1.00 0.00 S ATOM 0 H CYS A 22 -1.774 -8.727 6.886 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.903 -9.080 4.280 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.310 -7.269 6.108 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.895 -6.482 5.437 1.00 0.00 H new ATOM 0 HG CYS A 22 -4.032 -5.274 4.120 1.00 0.00 H new ATOM 297 N LEU A 23 0.301 -8.344 4.425 1.00 0.00 N ATOM 298 CA LEU A 23 1.520 -8.264 3.650 1.00 0.00 C ATOM 299 C LEU A 23 1.703 -9.594 2.951 1.00 0.00 C ATOM 300 O LEU A 23 2.056 -9.564 1.782 1.00 0.00 O ATOM 301 CB LEU A 23 2.735 -7.817 4.506 1.00 0.00 C ATOM 302 CG LEU A 23 3.654 -8.892 5.141 1.00 0.00 C ATOM 303 CD1 LEU A 23 4.737 -9.398 4.180 1.00 0.00 C ATOM 304 CD2 LEU A 23 4.376 -8.285 6.354 1.00 0.00 C ATOM 0 H LEU A 23 0.456 -8.315 5.433 1.00 0.00 H new ATOM 0 HA LEU A 23 1.446 -7.483 2.894 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.360 -7.181 3.880 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.354 -7.193 5.315 1.00 0.00 H new ATOM 0 HG LEU A 23 3.011 -9.729 5.413 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.348 -10.148 4.682 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.266 -9.842 3.303 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.368 -8.564 3.871 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.024 -9.036 6.805 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.976 -7.434 6.032 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.640 -7.953 7.087 1.00 0.00 H new ATOM 316 N ASP A 24 1.421 -10.708 3.634 1.00 0.00 N ATOM 317 CA ASP A 24 1.562 -12.060 3.107 1.00 0.00 C ATOM 318 C ASP A 24 0.639 -12.301 1.916 1.00 0.00 C ATOM 319 O ASP A 24 1.029 -12.929 0.930 1.00 0.00 O ATOM 320 CB ASP A 24 1.316 -13.102 4.195 1.00 0.00 C ATOM 321 CG ASP A 24 1.597 -14.483 3.618 1.00 0.00 C ATOM 322 OD1 ASP A 24 2.754 -14.724 3.201 1.00 0.00 O ATOM 323 OD2 ASP A 24 0.657 -15.309 3.571 1.00 0.00 O ATOM 0 H ASP A 24 1.079 -10.689 4.595 1.00 0.00 H new ATOM 0 HA ASP A 24 2.589 -12.163 2.757 1.00 0.00 H new ATOM 0 HB2 ASP A 24 1.961 -12.912 5.053 1.00 0.00 H new ATOM 0 HB3 ASP A 24 0.287 -13.043 4.550 1.00 0.00 H new ATOM 328 N TYR A 25 -0.600 -11.803 1.993 1.00 0.00 N ATOM 329 CA TYR A 25 -1.535 -11.954 0.885 1.00 0.00 C ATOM 330 C TYR A 25 -0.955 -11.170 -0.298 1.00 0.00 C ATOM 331 O TYR A 25 -0.823 -11.694 -1.403 1.00 0.00 O ATOM 332 CB TYR A 25 -2.933 -11.451 1.266 1.00 0.00 C ATOM 333 CG TYR A 25 -3.596 -12.143 2.448 1.00 0.00 C ATOM 334 CD1 TYR A 25 -4.298 -11.374 3.394 1.00 0.00 C ATOM 335 CD2 TYR A 25 -3.565 -13.545 2.588 1.00 0.00 C ATOM 336 CE1 TYR A 25 -4.937 -11.983 4.485 1.00 0.00 C ATOM 337 CE2 TYR A 25 -4.221 -14.166 3.666 1.00 0.00 C ATOM 338 CZ TYR A 25 -4.896 -13.384 4.627 1.00 0.00 C ATOM 339 OH TYR A 25 -5.500 -13.968 5.699 1.00 0.00 O ATOM 0 H TYR A 25 -0.970 -11.300 2.800 1.00 0.00 H new ATOM 0 HA TYR A 25 -1.656 -13.005 0.621 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.866 -10.386 1.486 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -3.584 -11.557 0.398 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.346 -10.301 3.279 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.035 -14.146 1.864 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -5.458 -11.380 5.213 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -4.208 -15.242 3.758 1.00 0.00 H new ATOM 0 HH TYR A 25 -5.383 -14.940 5.651 1.00 0.00 H new ATOM 349 N PHE A 26 -0.544 -9.921 -0.064 1.00 0.00 N ATOM 350 CA PHE A 26 0.037 -9.075 -1.093 1.00 0.00 C ATOM 351 C PHE A 26 1.292 -9.677 -1.750 1.00 0.00 C ATOM 352 O PHE A 26 1.441 -9.601 -2.973 1.00 0.00 O ATOM 353 CB PHE A 26 0.368 -7.727 -0.453 1.00 0.00 C ATOM 354 CG PHE A 26 -0.579 -6.618 -0.827 1.00 0.00 C ATOM 355 CD1 PHE A 26 -0.379 -5.884 -2.012 1.00 0.00 C ATOM 356 CD2 PHE A 26 -1.664 -6.324 0.015 1.00 0.00 C ATOM 357 CE1 PHE A 26 -1.236 -4.819 -2.327 1.00 0.00 C ATOM 358 CE2 PHE A 26 -2.543 -5.288 -0.321 1.00 0.00 C ATOM 359 CZ PHE A 26 -2.336 -4.541 -1.494 1.00 0.00 C ATOM 0 H PHE A 26 -0.608 -9.473 0.850 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.690 -8.970 -1.898 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.366 -7.842 0.631 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.379 -7.439 -0.741 1.00 0.00 H new ATOM 0 HD1 PHE A 26 0.432 -6.140 -2.677 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -1.819 -6.895 0.918 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.053 -4.216 -3.204 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.381 -5.062 0.321 1.00 0.00 H new ATOM 0 HZ PHE A 26 -3.024 -3.751 -1.757 1.00 0.00 H new ATOM 369 N THR A 27 2.215 -10.234 -0.963 1.00 0.00 N ATOM 370 CA THR A 27 3.454 -10.826 -1.460 1.00 0.00 C ATOM 371 C THR A 27 3.162 -12.076 -2.288 1.00 0.00 C ATOM 372 O THR A 27 3.707 -12.217 -3.386 1.00 0.00 O ATOM 373 CB THR A 27 4.408 -11.132 -0.294 1.00 0.00 C ATOM 374 OG1 THR A 27 3.737 -11.835 0.716 1.00 0.00 O ATOM 375 CG2 THR A 27 4.970 -9.862 0.345 1.00 0.00 C ATOM 0 H THR A 27 2.119 -10.286 0.051 1.00 0.00 H new ATOM 0 HA THR A 27 3.946 -10.107 -2.114 1.00 0.00 H new ATOM 0 HB THR A 27 5.222 -11.720 -0.717 1.00 0.00 H new ATOM 0 HG1 THR A 27 2.824 -12.037 0.423 1.00 0.00 H new ATOM 0 HG21 THR A 27 5.638 -10.131 1.163 1.00 0.00 H new ATOM 0 HG22 THR A 27 5.523 -9.293 -0.402 1.00 0.00 H new ATOM 0 HG23 THR A 27 4.151 -9.255 0.730 1.00 0.00 H new ATOM 383 N THR A 28 2.274 -12.963 -1.825 1.00 0.00 N ATOM 384 CA THR A 28 1.939 -14.177 -2.563 1.00 0.00 C ATOM 385 C THR A 28 1.227 -13.829 -3.867 1.00 0.00 C ATOM 386 O THR A 28 1.405 -14.513 -4.870 1.00 0.00 O ATOM 387 CB THR A 28 1.172 -15.142 -1.652 1.00 0.00 C ATOM 388 OG1 THR A 28 1.658 -16.456 -1.863 1.00 0.00 O ATOM 389 CG2 THR A 28 -0.356 -15.152 -1.713 1.00 0.00 C ATOM 0 H THR A 28 1.776 -12.859 -0.941 1.00 0.00 H new ATOM 0 HA THR A 28 2.844 -14.705 -2.864 1.00 0.00 H new ATOM 0 HB THR A 28 1.371 -14.754 -0.653 1.00 0.00 H new ATOM 0 HG1 THR A 28 1.174 -17.081 -1.283 1.00 0.00 H new ATOM 0 HG21 THR A 28 -0.743 -15.888 -1.009 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.737 -14.165 -1.452 1.00 0.00 H new ATOM 0 HG23 THR A 28 -0.678 -15.410 -2.722 1.00 0.00 H new ATOM 397 N GLN A 29 0.446 -12.751 -3.877 1.00 0.00 N ATOM 398 CA GLN A 29 -0.260 -12.296 -5.076 1.00 0.00 C ATOM 399 C GLN A 29 0.728 -11.635 -6.062 1.00 0.00 C ATOM 400 O GLN A 29 0.432 -11.480 -7.247 1.00 0.00 O ATOM 401 CB GLN A 29 -1.386 -11.342 -4.671 1.00 0.00 C ATOM 402 CG GLN A 29 -2.561 -12.042 -3.952 1.00 0.00 C ATOM 403 CD GLN A 29 -3.530 -12.684 -4.948 1.00 0.00 C ATOM 404 OE1 GLN A 29 -4.539 -12.088 -5.321 1.00 0.00 O ATOM 405 NE2 GLN A 29 -3.247 -13.884 -5.436 1.00 0.00 N ATOM 0 H GLN A 29 0.284 -12.168 -3.056 1.00 0.00 H new ATOM 0 HA GLN A 29 -0.705 -13.149 -5.589 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -0.979 -10.570 -4.018 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -1.763 -10.840 -5.562 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -2.173 -12.805 -3.278 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -3.096 -11.317 -3.338 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -2.410 -14.376 -5.125 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.867 -14.315 -6.122 1.00 0.00 H new ATOM 414 N GLY A 30 1.916 -11.267 -5.579 1.00 0.00 N ATOM 415 CA GLY A 30 3.022 -10.658 -6.305 1.00 0.00 C ATOM 416 C GLY A 30 2.654 -9.336 -6.954 1.00 0.00 C ATOM 417 O GLY A 30 3.100 -9.042 -8.063 1.00 0.00 O ATOM 0 H GLY A 30 2.143 -11.399 -4.593 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.855 -10.500 -5.620 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.368 -11.349 -7.074 1.00 0.00 H new ATOM 421 N LEU A 31 1.874 -8.530 -6.237 1.00 0.00 N ATOM 422 CA LEU A 31 1.379 -7.227 -6.690 1.00 0.00 C ATOM 423 C LEU A 31 1.597 -6.109 -5.669 1.00 0.00 C ATOM 424 O LEU A 31 0.855 -5.120 -5.646 1.00 0.00 O ATOM 425 CB LEU A 31 -0.103 -7.387 -7.070 1.00 0.00 C ATOM 426 CG LEU A 31 -0.957 -8.202 -6.084 1.00 0.00 C ATOM 427 CD1 LEU A 31 -0.964 -7.665 -4.655 1.00 0.00 C ATOM 428 CD2 LEU A 31 -2.395 -8.324 -6.566 1.00 0.00 C ATOM 0 H LEU A 31 1.558 -8.770 -5.297 1.00 0.00 H new ATOM 0 HA LEU A 31 1.956 -6.914 -7.561 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -0.543 -6.395 -7.170 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.159 -7.861 -8.050 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.476 -9.180 -6.057 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.591 -8.301 -4.030 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.053 -7.661 -4.263 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -1.359 -6.649 -4.650 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -2.972 -8.906 -5.847 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -2.832 -7.330 -6.663 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.413 -8.824 -7.534 1.00 0.00 H new ATOM 440 N THR A 32 2.551 -6.291 -4.764 1.00 0.00 N ATOM 441 CA THR A 32 2.849 -5.310 -3.735 1.00 0.00 C ATOM 442 C THR A 32 3.827 -4.276 -4.288 1.00 0.00 C ATOM 443 O THR A 32 4.970 -4.591 -4.628 1.00 0.00 O ATOM 444 CB THR A 32 3.336 -6.086 -2.492 1.00 0.00 C ATOM 445 OG1 THR A 32 3.813 -5.262 -1.463 1.00 0.00 O ATOM 446 CG2 THR A 32 4.352 -7.208 -2.697 1.00 0.00 C ATOM 0 H THR A 32 3.138 -7.124 -4.725 1.00 0.00 H new ATOM 0 HA THR A 32 1.979 -4.730 -3.427 1.00 0.00 H new ATOM 0 HB THR A 32 2.399 -6.569 -2.213 1.00 0.00 H new ATOM 0 HG1 THR A 32 4.754 -5.044 -1.628 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.597 -7.658 -1.735 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.928 -7.967 -3.355 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.257 -6.801 -3.148 1.00 0.00 H new ATOM 454 N THR A 33 3.402 -3.008 -4.331 1.00 0.00 N ATOM 455 CA THR A 33 4.230 -1.921 -4.819 1.00 0.00 C ATOM 456 C THR A 33 3.748 -0.601 -4.214 1.00 0.00 C ATOM 457 O THR A 33 2.548 -0.423 -4.003 1.00 0.00 O ATOM 458 CB THR A 33 4.115 -1.936 -6.362 1.00 0.00 C ATOM 459 OG1 THR A 33 4.248 -0.638 -6.906 1.00 0.00 O ATOM 460 CG2 THR A 33 2.831 -2.630 -6.916 1.00 0.00 C ATOM 0 H THR A 33 2.473 -2.716 -4.027 1.00 0.00 H new ATOM 0 HA THR A 33 5.275 -2.034 -4.530 1.00 0.00 H new ATOM 0 HB THR A 33 4.951 -2.554 -6.691 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.643 -0.697 -7.801 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.838 -2.592 -8.005 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.810 -3.670 -6.590 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.948 -2.114 -6.540 1.00 0.00 H new ATOM 468 N ILE A 34 4.670 0.331 -3.966 1.00 0.00 N ATOM 469 CA ILE A 34 4.342 1.653 -3.409 1.00 0.00 C ATOM 470 C ILE A 34 3.814 2.573 -4.513 1.00 0.00 C ATOM 471 O ILE A 34 2.794 3.245 -4.379 1.00 0.00 O ATOM 472 CB ILE A 34 5.516 2.293 -2.624 1.00 0.00 C ATOM 473 CG1 ILE A 34 6.149 1.349 -1.587 1.00 0.00 C ATOM 474 CG2 ILE A 34 5.055 3.545 -1.856 1.00 0.00 C ATOM 475 CD1 ILE A 34 5.228 0.985 -0.412 1.00 0.00 C ATOM 0 H ILE A 34 5.665 0.195 -4.144 1.00 0.00 H new ATOM 0 HA ILE A 34 3.552 1.510 -2.671 1.00 0.00 H new ATOM 0 HB ILE A 34 6.255 2.537 -3.387 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.456 0.432 -2.089 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.052 1.815 -1.193 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.900 3.972 -1.315 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.666 4.281 -2.560 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.273 3.270 -1.148 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.755 0.317 0.270 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.940 1.892 0.119 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.335 0.487 -0.790 1.00 0.00 H new ATOM 487 N TYR A 35 4.557 2.568 -5.619 1.00 0.00 N ATOM 488 CA TYR A 35 4.392 3.336 -6.844 1.00 0.00 C ATOM 489 C TYR A 35 3.033 3.091 -7.487 1.00 0.00 C ATOM 490 O TYR A 35 2.603 3.859 -8.348 1.00 0.00 O ATOM 491 CB TYR A 35 5.580 3.050 -7.776 1.00 0.00 C ATOM 492 CG TYR A 35 6.923 3.542 -7.248 1.00 0.00 C ATOM 493 CD1 TYR A 35 7.506 2.971 -6.096 1.00 0.00 C ATOM 494 CD2 TYR A 35 7.585 4.606 -7.891 1.00 0.00 C ATOM 495 CE1 TYR A 35 8.703 3.470 -5.564 1.00 0.00 C ATOM 496 CE2 TYR A 35 8.821 5.070 -7.405 1.00 0.00 C ATOM 497 CZ TYR A 35 9.387 4.500 -6.241 1.00 0.00 C ATOM 498 OH TYR A 35 10.607 4.897 -5.797 1.00 0.00 O ATOM 0 H TYR A 35 5.374 1.961 -5.681 1.00 0.00 H new ATOM 0 HA TYR A 35 4.399 4.402 -6.616 1.00 0.00 H new ATOM 0 HB2 TYR A 35 5.642 1.975 -7.948 1.00 0.00 H new ATOM 0 HB3 TYR A 35 5.389 3.517 -8.742 1.00 0.00 H new ATOM 0 HD1 TYR A 35 7.021 2.134 -5.616 1.00 0.00 H new ATOM 0 HD2 TYR A 35 7.142 5.068 -8.761 1.00 0.00 H new ATOM 0 HE1 TYR A 35 9.098 3.068 -4.643 1.00 0.00 H new ATOM 0 HE2 TYR A 35 9.339 5.864 -7.922 1.00 0.00 H new ATOM 0 HH TYR A 35 10.947 5.615 -6.372 1.00 0.00 H new ATOM 508 N GLN A 36 2.348 2.025 -7.083 1.00 0.00 N ATOM 509 CA GLN A 36 1.020 1.711 -7.565 1.00 0.00 C ATOM 510 C GLN A 36 -0.018 2.207 -6.568 1.00 0.00 C ATOM 511 O GLN A 36 -0.965 2.853 -7.005 1.00 0.00 O ATOM 512 CB GLN A 36 0.876 0.224 -7.837 1.00 0.00 C ATOM 513 CG GLN A 36 1.676 -0.130 -9.093 1.00 0.00 C ATOM 514 CD GLN A 36 0.931 -1.117 -9.987 1.00 0.00 C ATOM 515 OE1 GLN A 36 0.811 -2.303 -9.694 1.00 0.00 O ATOM 516 NE2 GLN A 36 0.375 -0.631 -11.082 1.00 0.00 N ATOM 0 H GLN A 36 2.708 1.353 -6.406 1.00 0.00 H new ATOM 0 HA GLN A 36 0.855 2.223 -8.513 1.00 0.00 H new ATOM 0 HB2 GLN A 36 1.238 -0.352 -6.985 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -0.174 -0.034 -7.974 1.00 0.00 H new ATOM 0 HG2 GLN A 36 1.889 0.779 -9.655 1.00 0.00 H new ATOM 0 HG3 GLN A 36 2.636 -0.557 -8.803 1.00 0.00 H new ATOM 0 HE21 GLN A 36 0.483 0.357 -11.313 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -0.162 -1.243 -11.696 1.00 0.00 H new ATOM 525 N ILE A 37 0.132 1.969 -5.255 1.00 0.00 N ATOM 526 CA ILE A 37 -0.869 2.440 -4.295 1.00 0.00 C ATOM 527 C ILE A 37 -1.024 3.965 -4.297 1.00 0.00 C ATOM 528 O ILE A 37 -2.083 4.449 -3.898 1.00 0.00 O ATOM 529 CB ILE A 37 -0.717 1.841 -2.880 1.00 0.00 C ATOM 530 CG1 ILE A 37 0.676 2.040 -2.266 1.00 0.00 C ATOM 531 CG2 ILE A 37 -1.093 0.354 -2.933 1.00 0.00 C ATOM 532 CD1 ILE A 37 0.757 1.637 -0.788 1.00 0.00 C ATOM 0 H ILE A 37 0.918 1.465 -4.845 1.00 0.00 H new ATOM 0 HA ILE A 37 -1.817 2.042 -4.657 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.394 2.383 -2.219 1.00 0.00 H new ATOM 0 HG12 ILE A 37 1.401 1.457 -2.834 1.00 0.00 H new ATOM 0 HG13 ILE A 37 0.962 3.087 -2.365 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -0.990 -0.083 -1.940 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -2.125 0.251 -3.270 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -0.431 -0.164 -3.627 1.00 0.00 H new ATOM 0 HD11 ILE A 37 1.769 1.804 -0.420 1.00 0.00 H new ATOM 0 HD12 ILE A 37 0.056 2.238 -0.208 1.00 0.00 H new ATOM 0 HD13 ILE A 37 0.503 0.582 -0.684 1.00 0.00 H new ATOM 544 N GLU A 38 -0.039 4.734 -4.765 1.00 0.00 N ATOM 545 CA GLU A 38 -0.188 6.186 -4.816 1.00 0.00 C ATOM 546 C GLU A 38 -1.225 6.576 -5.890 1.00 0.00 C ATOM 547 O GLU A 38 -1.899 7.603 -5.750 1.00 0.00 O ATOM 548 CB GLU A 38 1.168 6.872 -5.059 1.00 0.00 C ATOM 549 CG GLU A 38 1.914 6.378 -6.309 1.00 0.00 C ATOM 550 CD GLU A 38 3.109 7.271 -6.653 1.00 0.00 C ATOM 551 OE1 GLU A 38 4.083 7.317 -5.870 1.00 0.00 O ATOM 552 OE2 GLU A 38 3.047 7.970 -7.691 1.00 0.00 O ATOM 0 H GLU A 38 0.855 4.382 -5.108 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.555 6.535 -3.851 1.00 0.00 H new ATOM 0 HB2 GLU A 38 1.007 7.946 -5.148 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.802 6.715 -4.187 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.259 5.357 -6.146 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.227 6.350 -7.154 1.00 0.00 H new ATOM 559 N HIS A 39 -1.403 5.761 -6.943 1.00 0.00 N ATOM 560 CA HIS A 39 -2.350 6.048 -8.018 1.00 0.00 C ATOM 561 C HIS A 39 -3.579 5.131 -8.017 1.00 0.00 C ATOM 562 O HIS A 39 -4.627 5.572 -8.483 1.00 0.00 O ATOM 563 CB HIS A 39 -1.630 5.984 -9.372 1.00 0.00 C ATOM 564 CG HIS A 39 -2.473 6.532 -10.501 1.00 0.00 C ATOM 565 ND1 HIS A 39 -3.066 7.777 -10.537 1.00 0.00 N ATOM 566 CD2 HIS A 39 -2.808 5.888 -11.662 1.00 0.00 C ATOM 567 CE1 HIS A 39 -3.735 7.885 -11.694 1.00 0.00 C ATOM 568 NE2 HIS A 39 -3.605 6.758 -12.412 1.00 0.00 N ATOM 0 H HIS A 39 -0.892 4.887 -7.067 1.00 0.00 H new ATOM 0 HA HIS A 39 -2.730 7.054 -7.843 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -0.699 6.547 -9.312 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -1.364 4.950 -9.590 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -2.511 4.890 -11.947 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -4.297 8.753 -12.004 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -4.010 6.572 -13.329 1.00 0.00 H new ATOM 576 N TYR A 40 -3.511 3.931 -7.433 1.00 0.00 N ATOM 577 CA TYR A 40 -4.630 2.998 -7.383 1.00 0.00 C ATOM 578 C TYR A 40 -5.740 3.597 -6.510 1.00 0.00 C ATOM 579 O TYR A 40 -5.489 4.004 -5.368 1.00 0.00 O ATOM 580 CB TYR A 40 -4.168 1.599 -6.890 1.00 0.00 C ATOM 581 CG TYR A 40 -3.700 0.588 -7.943 1.00 0.00 C ATOM 582 CD1 TYR A 40 -2.696 -0.384 -7.666 1.00 0.00 C ATOM 583 CD2 TYR A 40 -4.364 0.537 -9.188 1.00 0.00 C ATOM 584 CE1 TYR A 40 -2.444 -1.421 -8.591 1.00 0.00 C ATOM 585 CE2 TYR A 40 -4.060 -0.458 -10.126 1.00 0.00 C ATOM 586 CZ TYR A 40 -3.136 -1.471 -9.820 1.00 0.00 C ATOM 587 OH TYR A 40 -2.949 -2.497 -10.697 1.00 0.00 O ATOM 0 H TYR A 40 -2.668 3.581 -6.979 1.00 0.00 H new ATOM 0 HA TYR A 40 -5.031 2.845 -8.385 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -3.353 1.746 -6.182 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -4.993 1.149 -6.338 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -2.128 -0.328 -6.749 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -5.117 1.276 -9.420 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -1.715 -2.183 -8.356 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -4.540 -0.446 -11.093 1.00 0.00 H new ATOM 0 HH TYR A 40 -3.512 -2.359 -11.487 1.00 0.00 H new ATOM 597 N SER A 41 -6.958 3.704 -7.039 1.00 0.00 N ATOM 598 CA SER A 41 -8.098 4.244 -6.312 1.00 0.00 C ATOM 599 C SER A 41 -8.885 3.105 -5.658 1.00 0.00 C ATOM 600 O SER A 41 -8.565 1.931 -5.817 1.00 0.00 O ATOM 601 CB SER A 41 -8.967 5.078 -7.264 1.00 0.00 C ATOM 602 OG SER A 41 -8.226 6.077 -7.950 1.00 0.00 O ATOM 0 H SER A 41 -7.180 3.415 -7.992 1.00 0.00 H new ATOM 0 HA SER A 41 -7.756 4.903 -5.514 1.00 0.00 H new ATOM 0 HB2 SER A 41 -9.438 4.417 -7.992 1.00 0.00 H new ATOM 0 HB3 SER A 41 -9.769 5.551 -6.697 1.00 0.00 H new ATOM 0 HG SER A 41 -8.824 6.578 -8.543 1.00 0.00 H new ATOM 608 N MET A 42 -9.929 3.454 -4.903 1.00 0.00 N ATOM 609 CA MET A 42 -10.794 2.524 -4.169 1.00 0.00 C ATOM 610 C MET A 42 -11.333 1.330 -4.967 1.00 0.00 C ATOM 611 O MET A 42 -11.597 0.295 -4.347 1.00 0.00 O ATOM 612 CB MET A 42 -11.941 3.304 -3.506 1.00 0.00 C ATOM 613 CG MET A 42 -12.891 3.985 -4.496 1.00 0.00 C ATOM 614 SD MET A 42 -14.115 5.041 -3.680 1.00 0.00 S ATOM 615 CE MET A 42 -14.732 5.959 -5.113 1.00 0.00 C ATOM 0 H MET A 42 -10.207 4.428 -4.781 1.00 0.00 H new ATOM 0 HA MET A 42 -10.149 2.063 -3.421 1.00 0.00 H new ATOM 0 HB2 MET A 42 -12.515 2.621 -2.880 1.00 0.00 H new ATOM 0 HB3 MET A 42 -11.517 4.061 -2.847 1.00 0.00 H new ATOM 0 HG2 MET A 42 -12.310 4.585 -5.197 1.00 0.00 H new ATOM 0 HG3 MET A 42 -13.407 3.223 -5.080 1.00 0.00 H new ATOM 0 HE1 MET A 42 -15.501 6.662 -4.791 1.00 0.00 H new ATOM 0 HE2 MET A 42 -13.911 6.506 -5.576 1.00 0.00 H new ATOM 0 HE3 MET A 42 -15.157 5.263 -5.836 1.00 0.00 H new ATOM 625 N ASP A 43 -11.501 1.454 -6.286 1.00 0.00 N ATOM 626 CA ASP A 43 -12.000 0.361 -7.120 1.00 0.00 C ATOM 627 C ASP A 43 -11.007 -0.795 -7.161 1.00 0.00 C ATOM 628 O ASP A 43 -11.394 -1.937 -6.922 1.00 0.00 O ATOM 629 CB ASP A 43 -12.269 0.828 -8.553 1.00 0.00 C ATOM 630 CG ASP A 43 -12.422 -0.376 -9.488 1.00 0.00 C ATOM 631 OD1 ASP A 43 -11.494 -0.640 -10.286 1.00 0.00 O ATOM 632 OD2 ASP A 43 -13.448 -1.082 -9.397 1.00 0.00 O ATOM 0 H ASP A 43 -11.296 2.310 -6.802 1.00 0.00 H new ATOM 0 HA ASP A 43 -12.934 0.025 -6.671 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -13.174 1.435 -8.580 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -11.450 1.461 -8.896 1.00 0.00 H new ATOM 637 N ASP A 44 -9.731 -0.511 -7.451 1.00 0.00 N ATOM 638 CA ASP A 44 -8.731 -1.576 -7.526 1.00 0.00 C ATOM 639 C ASP A 44 -8.586 -2.264 -6.188 1.00 0.00 C ATOM 640 O ASP A 44 -8.457 -3.479 -6.128 1.00 0.00 O ATOM 641 CB ASP A 44 -7.351 -1.068 -7.952 1.00 0.00 C ATOM 642 CG ASP A 44 -7.167 -1.234 -9.455 1.00 0.00 C ATOM 643 OD1 ASP A 44 -7.501 -0.272 -10.185 1.00 0.00 O ATOM 644 OD2 ASP A 44 -6.699 -2.299 -9.924 1.00 0.00 O ATOM 0 H ASP A 44 -9.375 0.427 -7.634 1.00 0.00 H new ATOM 0 HA ASP A 44 -9.092 -2.272 -8.283 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -7.242 -0.018 -7.679 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -6.574 -1.617 -7.421 1.00 0.00 H new ATOM 649 N LEU A 45 -8.616 -1.489 -5.108 1.00 0.00 N ATOM 650 CA LEU A 45 -8.471 -2.030 -3.766 1.00 0.00 C ATOM 651 C LEU A 45 -9.591 -3.032 -3.496 1.00 0.00 C ATOM 652 O LEU A 45 -9.315 -4.161 -3.095 1.00 0.00 O ATOM 653 CB LEU A 45 -8.392 -0.895 -2.730 1.00 0.00 C ATOM 654 CG LEU A 45 -7.411 0.220 -3.109 1.00 0.00 C ATOM 655 CD1 LEU A 45 -7.372 1.311 -2.041 1.00 0.00 C ATOM 656 CD2 LEU A 45 -6.014 -0.324 -3.391 1.00 0.00 C ATOM 0 H LEU A 45 -8.741 -0.477 -5.140 1.00 0.00 H new ATOM 0 HA LEU A 45 -7.531 -2.575 -3.679 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -9.385 -0.464 -2.600 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -8.098 -1.314 -1.768 1.00 0.00 H new ATOM 0 HG LEU A 45 -7.776 0.668 -4.033 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -6.667 2.087 -2.339 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -8.365 1.746 -1.929 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -7.056 0.879 -1.091 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -5.350 0.499 -3.656 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -5.633 -0.826 -2.502 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -6.060 -1.034 -4.217 1.00 0.00 H new ATOM 668 N ALA A 46 -10.847 -2.646 -3.733 1.00 0.00 N ATOM 669 CA ALA A 46 -11.971 -3.550 -3.504 1.00 0.00 C ATOM 670 C ALA A 46 -11.827 -4.796 -4.379 1.00 0.00 C ATOM 671 O ALA A 46 -11.960 -5.916 -3.883 1.00 0.00 O ATOM 672 CB ALA A 46 -13.301 -2.842 -3.763 1.00 0.00 C ATOM 0 H ALA A 46 -11.107 -1.723 -4.080 1.00 0.00 H new ATOM 0 HA ALA A 46 -11.964 -3.861 -2.459 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -14.123 -3.536 -3.586 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -13.396 -1.988 -3.092 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -13.334 -2.497 -4.796 1.00 0.00 H new ATOM 678 N SER A 47 -11.527 -4.594 -5.661 1.00 0.00 N ATOM 679 CA SER A 47 -11.339 -5.637 -6.654 1.00 0.00 C ATOM 680 C SER A 47 -10.250 -6.628 -6.216 1.00 0.00 C ATOM 681 O SER A 47 -10.408 -7.839 -6.355 1.00 0.00 O ATOM 682 CB SER A 47 -10.989 -4.918 -7.966 1.00 0.00 C ATOM 683 OG SER A 47 -10.954 -5.770 -9.085 1.00 0.00 O ATOM 0 H SER A 47 -11.404 -3.658 -6.047 1.00 0.00 H new ATOM 0 HA SER A 47 -12.238 -6.240 -6.782 1.00 0.00 H new ATOM 0 HB2 SER A 47 -11.720 -4.129 -8.144 1.00 0.00 H new ATOM 0 HB3 SER A 47 -10.018 -4.435 -7.858 1.00 0.00 H new ATOM 0 HG SER A 47 -10.728 -5.251 -9.885 1.00 0.00 H new ATOM 689 N LEU A 48 -9.167 -6.140 -5.609 1.00 0.00 N ATOM 690 CA LEU A 48 -8.026 -6.917 -5.137 1.00 0.00 C ATOM 691 C LEU A 48 -8.246 -7.527 -3.748 1.00 0.00 C ATOM 692 O LEU A 48 -7.280 -7.886 -3.073 1.00 0.00 O ATOM 693 CB LEU A 48 -6.750 -6.060 -5.247 1.00 0.00 C ATOM 694 CG LEU A 48 -6.399 -5.727 -6.717 1.00 0.00 C ATOM 695 CD1 LEU A 48 -5.333 -4.632 -6.806 1.00 0.00 C ATOM 696 CD2 LEU A 48 -5.929 -6.976 -7.472 1.00 0.00 C ATOM 0 H LEU A 48 -9.059 -5.142 -5.425 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.903 -7.788 -5.781 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.886 -5.134 -4.688 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.916 -6.590 -4.787 1.00 0.00 H new ATOM 0 HG LEU A 48 -7.311 -5.358 -7.186 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.111 -4.424 -7.853 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.702 -3.725 -6.326 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -4.426 -4.966 -6.302 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -5.690 -6.710 -8.502 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.042 -7.382 -6.987 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -6.721 -7.725 -7.465 1.00 0.00 H new ATOM 708 N LYS A 49 -9.506 -7.706 -3.337 1.00 0.00 N ATOM 709 CA LYS A 49 -9.920 -8.290 -2.059 1.00 0.00 C ATOM 710 C LYS A 49 -9.555 -7.427 -0.847 1.00 0.00 C ATOM 711 O LYS A 49 -9.371 -7.958 0.251 1.00 0.00 O ATOM 712 CB LYS A 49 -9.484 -9.769 -1.913 1.00 0.00 C ATOM 713 CG LYS A 49 -10.022 -10.744 -2.980 1.00 0.00 C ATOM 714 CD LYS A 49 -9.323 -10.758 -4.352 1.00 0.00 C ATOM 715 CE LYS A 49 -7.828 -11.088 -4.240 1.00 0.00 C ATOM 716 NZ LYS A 49 -7.132 -11.030 -5.542 1.00 0.00 N ATOM 0 H LYS A 49 -10.302 -7.434 -3.915 1.00 0.00 H new ATOM 0 HA LYS A 49 -11.010 -8.300 -2.077 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -8.395 -9.809 -1.930 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -9.801 -10.125 -0.933 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -9.974 -11.752 -2.568 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -11.075 -10.516 -3.142 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -9.807 -11.491 -4.997 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -9.444 -9.785 -4.829 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -7.357 -10.389 -3.549 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -7.711 -12.085 -3.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -6.237 -11.557 -5.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -7.734 -11.454 -6.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -6.934 -10.039 -5.786 1.00 0.00 H new ATOM 730 N ILE A 50 -9.453 -6.106 -1.006 1.00 0.00 N ATOM 731 CA ILE A 50 -9.142 -5.183 0.084 1.00 0.00 C ATOM 732 C ILE A 50 -10.482 -4.495 0.426 1.00 0.00 C ATOM 733 O ILE A 50 -10.806 -3.479 -0.190 1.00 0.00 O ATOM 734 CB ILE A 50 -7.999 -4.205 -0.304 1.00 0.00 C ATOM 735 CG1 ILE A 50 -6.808 -4.843 -1.055 1.00 0.00 C ATOM 736 CG2 ILE A 50 -7.449 -3.500 0.939 1.00 0.00 C ATOM 737 CD1 ILE A 50 -6.107 -5.971 -0.291 1.00 0.00 C ATOM 0 H ILE A 50 -9.586 -5.643 -1.905 1.00 0.00 H new ATOM 0 HA ILE A 50 -8.749 -5.689 0.966 1.00 0.00 H new ATOM 0 HB ILE A 50 -8.472 -3.507 -0.995 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -7.163 -5.233 -2.009 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -6.078 -4.065 -1.280 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -6.649 -2.819 0.647 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -8.248 -2.936 1.421 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -7.058 -4.242 1.635 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -5.285 -6.361 -0.891 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -5.718 -5.585 0.651 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -6.819 -6.771 -0.089 1.00 0.00 H new ATOM 749 N PRO A 51 -11.298 -5.014 1.367 1.00 0.00 N ATOM 750 CA PRO A 51 -12.582 -4.406 1.718 1.00 0.00 C ATOM 751 C PRO A 51 -12.404 -3.157 2.588 1.00 0.00 C ATOM 752 O PRO A 51 -11.366 -2.996 3.239 1.00 0.00 O ATOM 753 CB PRO A 51 -13.322 -5.495 2.495 1.00 0.00 C ATOM 754 CG PRO A 51 -12.192 -6.224 3.222 1.00 0.00 C ATOM 755 CD PRO A 51 -11.077 -6.206 2.179 1.00 0.00 C ATOM 0 HA PRO A 51 -13.122 -4.074 0.831 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -14.045 -5.073 3.193 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -13.872 -6.162 1.831 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -11.901 -5.712 4.139 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -12.474 -7.240 3.500 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -10.098 -6.175 2.657 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -11.104 -7.106 1.565 1.00 0.00 H new ATOM 763 N GLU A 52 -13.442 -2.314 2.694 1.00 0.00 N ATOM 764 CA GLU A 52 -13.449 -1.070 3.478 1.00 0.00 C ATOM 765 C GLU A 52 -12.963 -1.241 4.924 1.00 0.00 C ATOM 766 O GLU A 52 -12.371 -0.310 5.485 1.00 0.00 O ATOM 767 CB GLU A 52 -14.812 -0.365 3.425 1.00 0.00 C ATOM 768 CG GLU A 52 -16.001 -1.247 3.822 1.00 0.00 C ATOM 769 CD GLU A 52 -17.291 -0.433 3.965 1.00 0.00 C ATOM 770 OE1 GLU A 52 -17.586 0.448 3.124 1.00 0.00 O ATOM 771 OE2 GLU A 52 -18.039 -0.707 4.936 1.00 0.00 O ATOM 0 H GLU A 52 -14.329 -2.485 2.221 1.00 0.00 H new ATOM 0 HA GLU A 52 -12.716 -0.425 2.993 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -14.784 0.503 4.084 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -14.975 0.008 2.414 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -16.143 -2.025 3.071 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -15.782 -1.750 4.764 1.00 0.00 H new ATOM 778 N GLN A 53 -13.115 -2.446 5.485 1.00 0.00 N ATOM 779 CA GLN A 53 -12.707 -2.817 6.834 1.00 0.00 C ATOM 780 C GLN A 53 -11.218 -2.507 7.050 1.00 0.00 C ATOM 781 O GLN A 53 -10.819 -2.139 8.154 1.00 0.00 O ATOM 782 CB GLN A 53 -12.958 -4.325 7.007 1.00 0.00 C ATOM 783 CG GLN A 53 -12.856 -4.788 8.467 1.00 0.00 C ATOM 784 CD GLN A 53 -12.725 -6.306 8.591 1.00 0.00 C ATOM 785 OE1 GLN A 53 -11.953 -6.938 7.874 1.00 0.00 O ATOM 786 NE2 GLN A 53 -13.431 -6.909 9.531 1.00 0.00 N ATOM 0 H GLN A 53 -13.547 -3.222 4.983 1.00 0.00 H new ATOM 0 HA GLN A 53 -13.280 -2.247 7.566 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -13.948 -4.569 6.623 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -12.237 -4.879 6.405 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -11.995 -4.313 8.936 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -13.740 -4.457 9.013 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -14.067 -6.368 10.117 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -13.340 -7.915 9.671 1.00 0.00 H new ATOM 795 N PHE A 54 -10.399 -2.584 5.996 1.00 0.00 N ATOM 796 CA PHE A 54 -8.962 -2.320 6.028 1.00 0.00 C ATOM 797 C PHE A 54 -8.533 -1.316 4.948 1.00 0.00 C ATOM 798 O PHE A 54 -7.690 -0.457 5.184 1.00 0.00 O ATOM 799 CB PHE A 54 -8.243 -3.658 5.866 1.00 0.00 C ATOM 800 CG PHE A 54 -6.761 -3.510 5.620 1.00 0.00 C ATOM 801 CD1 PHE A 54 -6.285 -3.446 4.302 1.00 0.00 C ATOM 802 CD2 PHE A 54 -5.869 -3.374 6.693 1.00 0.00 C ATOM 803 CE1 PHE A 54 -4.910 -3.299 4.052 1.00 0.00 C ATOM 804 CE2 PHE A 54 -4.496 -3.227 6.449 1.00 0.00 C ATOM 805 CZ PHE A 54 -4.013 -3.202 5.131 1.00 0.00 C ATOM 0 H PHE A 54 -10.732 -2.841 5.067 1.00 0.00 H new ATOM 0 HA PHE A 54 -8.695 -1.859 6.979 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -8.398 -4.257 6.763 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -8.690 -4.205 5.036 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -6.978 -3.510 3.476 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -6.239 -3.382 7.707 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -4.544 -3.261 3.037 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -3.809 -3.133 7.277 1.00 0.00 H new ATOM 0 HZ PHE A 54 -2.953 -3.108 4.946 1.00 0.00 H new ATOM 815 N ARG A 55 -9.149 -1.362 3.769 1.00 0.00 N ATOM 816 CA ARG A 55 -8.888 -0.514 2.608 1.00 0.00 C ATOM 817 C ARG A 55 -8.842 0.971 2.910 1.00 0.00 C ATOM 818 O ARG A 55 -8.066 1.701 2.290 1.00 0.00 O ATOM 819 CB ARG A 55 -9.975 -0.810 1.583 1.00 0.00 C ATOM 820 CG ARG A 55 -9.756 -0.209 0.195 1.00 0.00 C ATOM 821 CD ARG A 55 -10.743 0.906 -0.161 1.00 0.00 C ATOM 822 NE ARG A 55 -10.413 2.230 0.401 1.00 0.00 N ATOM 823 CZ ARG A 55 -11.258 3.276 0.375 1.00 0.00 C ATOM 824 NH1 ARG A 55 -12.503 3.124 -0.061 1.00 0.00 N ATOM 825 NH2 ARG A 55 -10.870 4.471 0.805 1.00 0.00 N ATOM 0 H ARG A 55 -9.892 -2.037 3.587 1.00 0.00 H new ATOM 0 HA ARG A 55 -7.891 -0.751 2.237 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -10.068 -1.891 1.480 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -10.925 -0.444 1.972 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -8.741 0.185 0.136 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -9.834 -1.001 -0.550 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -10.797 0.991 -1.246 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -11.735 0.617 0.185 1.00 0.00 H new ATOM 0 HE ARG A 55 -9.497 2.358 0.831 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -12.824 2.210 -0.379 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -13.138 3.922 -0.078 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -9.923 4.603 1.160 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -11.519 5.257 0.781 1.00 0.00 H new ATOM 839 N HIS A 56 -9.718 1.448 3.790 1.00 0.00 N ATOM 840 CA HIS A 56 -9.714 2.861 4.111 1.00 0.00 C ATOM 841 C HIS A 56 -8.448 3.216 4.887 1.00 0.00 C ATOM 842 O HIS A 56 -7.977 4.340 4.734 1.00 0.00 O ATOM 843 CB HIS A 56 -10.965 3.257 4.911 1.00 0.00 C ATOM 844 CG HIS A 56 -12.279 3.232 4.161 1.00 0.00 C ATOM 845 ND1 HIS A 56 -13.352 4.049 4.430 1.00 0.00 N ATOM 846 CD2 HIS A 56 -12.650 2.416 3.126 1.00 0.00 C ATOM 847 CE1 HIS A 56 -14.337 3.748 3.570 1.00 0.00 C ATOM 848 NE2 HIS A 56 -13.952 2.755 2.750 1.00 0.00 N ATOM 0 H HIS A 56 -10.419 0.891 4.278 1.00 0.00 H new ATOM 0 HA HIS A 56 -9.728 3.422 3.177 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -11.048 2.589 5.768 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -10.815 4.263 5.304 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -12.042 1.644 2.678 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -15.301 4.234 3.541 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -14.502 2.333 2.002 1.00 0.00 H new ATOM 856 N ALA A 57 -7.901 2.291 5.682 1.00 0.00 N ATOM 857 CA ALA A 57 -6.709 2.519 6.479 1.00 0.00 C ATOM 858 C ALA A 57 -5.468 2.578 5.603 1.00 0.00 C ATOM 859 O ALA A 57 -4.693 3.526 5.724 1.00 0.00 O ATOM 860 CB ALA A 57 -6.572 1.424 7.534 1.00 0.00 C ATOM 0 H ALA A 57 -8.285 1.352 5.786 1.00 0.00 H new ATOM 0 HA ALA A 57 -6.807 3.482 6.980 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -5.676 1.601 8.128 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -7.447 1.434 8.185 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -6.496 0.454 7.043 1.00 0.00 H new ATOM 866 N ILE A 58 -5.276 1.600 4.713 1.00 0.00 N ATOM 867 CA ILE A 58 -4.120 1.571 3.828 1.00 0.00 C ATOM 868 C ILE A 58 -4.113 2.815 2.966 1.00 0.00 C ATOM 869 O ILE A 58 -3.111 3.534 2.914 1.00 0.00 O ATOM 870 CB ILE A 58 -4.090 0.285 2.960 1.00 0.00 C ATOM 871 CG1 ILE A 58 -3.258 0.437 1.670 1.00 0.00 C ATOM 872 CG2 ILE A 58 -5.453 -0.230 2.476 1.00 0.00 C ATOM 873 CD1 ILE A 58 -1.795 0.851 1.855 1.00 0.00 C ATOM 0 H ILE A 58 -5.915 0.814 4.590 1.00 0.00 H new ATOM 0 HA ILE A 58 -3.217 1.556 4.439 1.00 0.00 H new ATOM 0 HB ILE A 58 -3.652 -0.420 3.666 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -3.281 -0.512 1.134 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -3.745 1.175 1.033 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -5.311 -1.131 1.880 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -6.082 -0.460 3.336 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -5.936 0.535 1.868 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -1.312 0.926 0.881 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -1.751 1.818 2.357 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -1.279 0.105 2.459 1.00 0.00 H new ATOM 885 N TRP A 59 -5.243 3.065 2.301 1.00 0.00 N ATOM 886 CA TRP A 59 -5.325 4.199 1.416 1.00 0.00 C ATOM 887 C TRP A 59 -5.073 5.496 2.167 1.00 0.00 C ATOM 888 O TRP A 59 -4.270 6.312 1.721 1.00 0.00 O ATOM 889 CB TRP A 59 -6.643 4.168 0.658 1.00 0.00 C ATOM 890 CG TRP A 59 -6.549 4.946 -0.602 1.00 0.00 C ATOM 891 CD1 TRP A 59 -5.953 4.515 -1.731 1.00 0.00 C ATOM 892 CD2 TRP A 59 -6.947 6.316 -0.855 1.00 0.00 C ATOM 893 NE1 TRP A 59 -6.064 5.479 -2.713 1.00 0.00 N ATOM 894 CE2 TRP A 59 -6.616 6.639 -2.203 1.00 0.00 C ATOM 895 CE3 TRP A 59 -7.540 7.312 -0.059 1.00 0.00 C ATOM 896 CZ2 TRP A 59 -6.854 7.915 -2.727 1.00 0.00 C ATOM 897 CZ3 TRP A 59 -7.789 8.595 -0.580 1.00 0.00 C ATOM 898 CH2 TRP A 59 -7.450 8.895 -1.912 1.00 0.00 C ATOM 0 H TRP A 59 -6.091 2.502 2.364 1.00 0.00 H new ATOM 0 HA TRP A 59 -4.535 4.143 0.667 1.00 0.00 H new ATOM 0 HB2 TRP A 59 -6.913 3.136 0.433 1.00 0.00 H new ATOM 0 HB3 TRP A 59 -7.436 4.577 1.284 1.00 0.00 H new ATOM 0 HD1 TRP A 59 -5.463 3.560 -1.850 1.00 0.00 H new ATOM 0 HE1 TRP A 59 -5.777 5.352 -3.684 1.00 0.00 H new ATOM 0 HE3 TRP A 59 -7.807 7.090 0.964 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 -6.583 8.145 -3.747 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 -8.241 9.351 0.044 1.00 0.00 H new ATOM 0 HH2 TRP A 59 -7.648 9.879 -2.310 1.00 0.00 H new ATOM 909 N LYS A 60 -5.719 5.684 3.322 1.00 0.00 N ATOM 910 CA LYS A 60 -5.518 6.888 4.111 1.00 0.00 C ATOM 911 C LYS A 60 -4.054 7.003 4.510 1.00 0.00 C ATOM 912 O LYS A 60 -3.540 8.113 4.455 1.00 0.00 O ATOM 913 CB LYS A 60 -6.419 6.871 5.357 1.00 0.00 C ATOM 914 CG LYS A 60 -6.323 8.161 6.185 1.00 0.00 C ATOM 915 CD LYS A 60 -7.235 8.105 7.415 1.00 0.00 C ATOM 916 CE LYS A 60 -6.647 7.319 8.599 1.00 0.00 C ATOM 917 NZ LYS A 60 -5.584 8.035 9.346 1.00 0.00 N ATOM 0 H LYS A 60 -6.380 5.019 3.723 1.00 0.00 H new ATOM 0 HA LYS A 60 -5.788 7.756 3.509 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -7.453 6.720 5.048 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -6.146 6.022 5.984 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -5.292 8.316 6.502 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -6.598 9.014 5.565 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -7.451 9.123 7.740 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -8.185 7.653 7.129 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -7.453 7.069 9.289 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -6.242 6.378 8.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -5.244 7.436 10.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -4.794 8.251 8.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -5.968 8.921 9.733 1.00 0.00 H new ATOM 931 N GLY A 61 -3.391 5.899 4.871 1.00 0.00 N ATOM 932 CA GLY A 61 -2.004 5.928 5.302 1.00 0.00 C ATOM 933 C GLY A 61 -1.025 6.406 4.240 1.00 0.00 C ATOM 934 O GLY A 61 -0.277 7.359 4.453 1.00 0.00 O ATOM 0 H GLY A 61 -3.806 4.967 4.870 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -1.921 6.577 6.174 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -1.715 4.927 5.621 1.00 0.00 H new ATOM 938 N ILE A 62 -1.071 5.810 3.050 1.00 0.00 N ATOM 939 CA ILE A 62 -0.136 6.207 2.001 1.00 0.00 C ATOM 940 C ILE A 62 -0.433 7.598 1.476 1.00 0.00 C ATOM 941 O ILE A 62 0.486 8.366 1.194 1.00 0.00 O ATOM 942 CB ILE A 62 -0.064 5.123 0.928 1.00 0.00 C ATOM 943 CG1 ILE A 62 1.253 5.210 0.127 1.00 0.00 C ATOM 944 CG2 ILE A 62 -1.281 5.062 -0.014 1.00 0.00 C ATOM 945 CD1 ILE A 62 2.500 4.808 0.928 1.00 0.00 C ATOM 0 H ILE A 62 -1.726 5.071 2.793 1.00 0.00 H new ATOM 0 HA ILE A 62 0.866 6.289 2.421 1.00 0.00 H new ATOM 0 HB ILE A 62 -0.084 4.184 1.481 1.00 0.00 H new ATOM 0 HG12 ILE A 62 1.175 4.568 -0.751 1.00 0.00 H new ATOM 0 HG13 ILE A 62 1.380 6.231 -0.234 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -1.139 4.262 -0.741 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -2.182 4.867 0.568 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -1.385 6.013 -0.536 1.00 0.00 H new ATOM 0 HD11 ILE A 62 3.383 4.896 0.295 1.00 0.00 H new ATOM 0 HD12 ILE A 62 2.605 5.465 1.791 1.00 0.00 H new ATOM 0 HD13 ILE A 62 2.398 3.777 1.267 1.00 0.00 H new ATOM 957 N LEU A 63 -1.718 7.934 1.365 1.00 0.00 N ATOM 958 CA LEU A 63 -2.077 9.261 0.904 1.00 0.00 C ATOM 959 C LEU A 63 -1.606 10.269 1.943 1.00 0.00 C ATOM 960 O LEU A 63 -1.294 11.396 1.581 1.00 0.00 O ATOM 961 CB LEU A 63 -3.576 9.413 0.608 1.00 0.00 C ATOM 962 CG LEU A 63 -3.948 9.185 -0.869 1.00 0.00 C ATOM 963 CD1 LEU A 63 -3.308 10.221 -1.801 1.00 0.00 C ATOM 964 CD2 LEU A 63 -3.572 7.791 -1.386 1.00 0.00 C ATOM 0 H LEU A 63 -2.503 7.320 1.583 1.00 0.00 H new ATOM 0 HA LEU A 63 -1.582 9.443 -0.050 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -4.131 8.707 1.225 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -3.895 10.413 0.902 1.00 0.00 H new ATOM 0 HG LEU A 63 -5.033 9.287 -0.886 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -3.602 10.015 -2.830 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -3.644 11.219 -1.520 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -2.223 10.166 -1.716 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -3.863 7.700 -2.433 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -2.495 7.647 -1.295 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -4.090 7.033 -0.798 1.00 0.00 H new ATOM 976 N ASP A 64 -1.591 9.896 3.228 1.00 0.00 N ATOM 977 CA ASP A 64 -1.155 10.821 4.278 1.00 0.00 C ATOM 978 C ASP A 64 0.335 11.077 4.206 1.00 0.00 C ATOM 979 O ASP A 64 0.788 12.209 4.385 1.00 0.00 O ATOM 980 CB ASP A 64 -1.582 10.400 5.690 1.00 0.00 C ATOM 981 CG ASP A 64 -0.591 9.673 6.608 1.00 0.00 C ATOM 982 OD1 ASP A 64 -0.906 8.531 7.014 1.00 0.00 O ATOM 983 OD2 ASP A 64 0.295 10.324 7.201 1.00 0.00 O ATOM 0 H ASP A 64 -1.871 8.974 3.562 1.00 0.00 H new ATOM 0 HA ASP A 64 -1.675 11.758 4.079 1.00 0.00 H new ATOM 0 HB2 ASP A 64 -1.907 11.300 6.212 1.00 0.00 H new ATOM 0 HB3 ASP A 64 -2.457 9.759 5.586 1.00 0.00 H new ATOM 988 N HIS A 65 1.070 10.010 3.917 1.00 0.00 N ATOM 989 CA HIS A 65 2.504 10.007 3.786 1.00 0.00 C ATOM 990 C HIS A 65 2.854 10.948 2.648 1.00 0.00 C ATOM 991 O HIS A 65 3.643 11.867 2.840 1.00 0.00 O ATOM 992 CB HIS A 65 2.998 8.578 3.531 1.00 0.00 C ATOM 993 CG HIS A 65 4.464 8.496 3.189 1.00 0.00 C ATOM 994 ND1 HIS A 65 5.517 8.989 3.935 1.00 0.00 N ATOM 995 CD2 HIS A 65 4.982 7.899 2.070 1.00 0.00 C ATOM 996 CE1 HIS A 65 6.653 8.686 3.282 1.00 0.00 C ATOM 997 NE2 HIS A 65 6.374 7.990 2.164 1.00 0.00 N ATOM 0 H HIS A 65 0.657 9.090 3.763 1.00 0.00 H new ATOM 0 HA HIS A 65 2.994 10.349 4.698 1.00 0.00 H new ATOM 0 HB2 HIS A 65 2.806 7.973 4.417 1.00 0.00 H new ATOM 0 HB3 HIS A 65 2.419 8.143 2.717 1.00 0.00 H new ATOM 0 HD2 HIS A 65 4.421 7.444 1.267 1.00 0.00 H new ATOM 0 HE1 HIS A 65 7.645 8.961 3.607 1.00 0.00 H new ATOM 0 HE2 HIS A 65 7.052 7.602 1.508 1.00 0.00 H new ATOM 1005 N ARG A 66 2.254 10.756 1.470 1.00 0.00 N ATOM 1006 CA ARG A 66 2.578 11.641 0.355 1.00 0.00 C ATOM 1007 C ARG A 66 2.025 13.043 0.586 1.00 0.00 C ATOM 1008 O ARG A 66 2.542 13.978 -0.009 1.00 0.00 O ATOM 1009 CB ARG A 66 2.225 11.016 -1.006 1.00 0.00 C ATOM 1010 CG ARG A 66 0.744 11.000 -1.405 1.00 0.00 C ATOM 1011 CD ARG A 66 0.231 12.365 -1.881 1.00 0.00 C ATOM 1012 NE ARG A 66 -0.956 12.226 -2.735 1.00 0.00 N ATOM 1013 CZ ARG A 66 -1.059 12.567 -4.025 1.00 0.00 C ATOM 1014 NH1 ARG A 66 -0.125 13.285 -4.646 1.00 0.00 N ATOM 1015 NH2 ARG A 66 -2.118 12.142 -4.703 1.00 0.00 N ATOM 0 H ARG A 66 1.570 10.027 1.270 1.00 0.00 H new ATOM 0 HA ARG A 66 3.660 11.764 0.314 1.00 0.00 H new ATOM 0 HB2 ARG A 66 2.777 11.552 -1.778 1.00 0.00 H new ATOM 0 HB3 ARG A 66 2.588 9.988 -1.010 1.00 0.00 H new ATOM 0 HG2 ARG A 66 0.596 10.267 -2.198 1.00 0.00 H new ATOM 0 HG3 ARG A 66 0.148 10.672 -0.553 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -0.011 12.985 -1.018 1.00 0.00 H new ATOM 0 HD3 ARG A 66 1.019 12.879 -2.432 1.00 0.00 H new ATOM 0 HE ARG A 66 -1.788 11.828 -2.300 1.00 0.00 H new ATOM 0 HH11 ARG A 66 0.703 13.594 -4.137 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -0.238 13.526 -5.631 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -2.825 11.572 -4.239 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -2.225 12.386 -5.688 1.00 0.00 H new ATOM 1029 N GLN A 67 0.990 13.206 1.420 1.00 0.00 N ATOM 1030 CA GLN A 67 0.433 14.524 1.692 1.00 0.00 C ATOM 1031 C GLN A 67 1.303 15.263 2.722 1.00 0.00 C ATOM 1032 O GLN A 67 1.219 16.487 2.799 1.00 0.00 O ATOM 1033 CB GLN A 67 -1.030 14.359 2.141 1.00 0.00 C ATOM 1034 CG GLN A 67 -1.715 15.653 2.586 1.00 0.00 C ATOM 1035 CD GLN A 67 -3.223 15.502 2.798 1.00 0.00 C ATOM 1036 OE1 GLN A 67 -4.029 16.295 2.310 1.00 0.00 O ATOM 1037 NE2 GLN A 67 -3.661 14.533 3.584 1.00 0.00 N ATOM 0 H GLN A 67 0.528 12.442 1.913 1.00 0.00 H new ATOM 0 HA GLN A 67 0.436 15.141 0.793 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -1.601 13.926 1.319 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -1.064 13.645 2.964 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -1.258 15.996 3.514 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -1.537 16.425 1.838 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -3.002 13.871 3.993 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -4.658 14.448 3.781 1.00 0.00 H new ATOM 1046 N LEU A 68 2.155 14.562 3.481 1.00 0.00 N ATOM 1047 CA LEU A 68 3.025 15.139 4.502 1.00 0.00 C ATOM 1048 C LEU A 68 4.520 14.947 4.219 1.00 0.00 C ATOM 1049 O LEU A 68 5.337 15.409 5.020 1.00 0.00 O ATOM 1050 CB LEU A 68 2.664 14.527 5.869 1.00 0.00 C ATOM 1051 CG LEU A 68 1.230 14.828 6.335 1.00 0.00 C ATOM 1052 CD1 LEU A 68 0.845 13.880 7.476 1.00 0.00 C ATOM 1053 CD2 LEU A 68 1.008 16.273 6.779 1.00 0.00 C ATOM 0 H LEU A 68 2.257 13.551 3.396 1.00 0.00 H new ATOM 0 HA LEU A 68 2.855 16.216 4.498 1.00 0.00 H new ATOM 0 HB2 LEU A 68 2.798 13.447 5.818 1.00 0.00 H new ATOM 0 HB3 LEU A 68 3.363 14.900 6.618 1.00 0.00 H new ATOM 0 HG LEU A 68 0.593 14.672 5.465 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -0.172 14.098 7.802 1.00 0.00 H new ATOM 0 HD12 LEU A 68 0.901 12.849 7.127 1.00 0.00 H new ATOM 0 HD13 LEU A 68 1.532 14.018 8.311 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -0.028 16.402 7.092 1.00 0.00 H new ATOM 0 HD22 LEU A 68 1.671 16.503 7.613 1.00 0.00 H new ATOM 0 HD23 LEU A 68 1.223 16.946 5.949 1.00 0.00 H new