USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 467 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 56 HIS : no HD1:sc= -0.173 K(o=-2.3,f=-12!) USER MOD Set 1.2: A 57 GLN : amide:sc= -2.11! K(o=-2.3!,f=-1.7) USER MOD Single : A 7 SER OG : rot 25:sc= -0.74 USER MOD Single : A 9 SER OG : rot -129:sc= -0.514 USER MOD Single : A 12 GLN : amide:sc= -0.0872 X(o=-0.087,f=-0.39) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -1.21 X(o=-1.2,f=-1.5) USER MOD Single : A 24 GLN : amide:sc= -2.67 K(o=-2.7,f=-4.1!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.854 K(o=-0.85,f=-2.7) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.0782 USER MOD Single : A 41 THR OG1 : rot 61:sc= 1.71 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0.0531 (180deg=0.0531) USER MOD Single : A 43 TYR OH : rot 180:sc= -2.44! USER MOD Single : A 45 GLN : amide:sc= -0.271 X(o=-0.27,f=-0.029) USER MOD Single : A 49 GLN : amide:sc= -2.24 K(o=-2.2,f=-4.9!) USER MOD Single : A 52 THR OG1 : rot 180:sc= -0.0929 USER MOD Single : A 54 HIS : no HD1:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 58 GLN : amide:sc= -0.0946 X(o=-0.095,f=-0.17) USER MOD Single : A 59 MET CE :methyl -175:sc=-0.00281 (180deg=-0.061) USER MOD Single : A 65 LYS NZ :NH3+ -161:sc= -0.105 (180deg=-0.615) USER MOD ----------------------------------------------------------------- ATOM 90 N SER A 7 -5.364 -2.496 -6.135 1.00 0.00 N ATOM 91 CA SER A 7 -4.112 -2.219 -6.847 1.00 0.00 C ATOM 92 C SER A 7 -3.975 -0.717 -7.165 1.00 0.00 C ATOM 93 O SER A 7 -2.869 -0.213 -7.313 1.00 0.00 O ATOM 94 CB SER A 7 -4.073 -3.050 -8.147 1.00 0.00 C ATOM 95 OG SER A 7 -4.143 -4.433 -7.818 1.00 0.00 O ATOM 0 HA SER A 7 -3.274 -2.499 -6.209 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.906 -2.775 -8.794 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.157 -2.841 -8.700 1.00 0.00 H new ATOM 0 HG SER A 7 -4.588 -4.541 -6.952 1.00 0.00 H new ATOM 101 N GLU A 8 -5.108 0.001 -7.212 1.00 0.00 N ATOM 102 CA GLU A 8 -5.109 1.453 -7.471 1.00 0.00 C ATOM 103 C GLU A 8 -4.615 2.227 -6.235 1.00 0.00 C ATOM 104 O GLU A 8 -3.847 3.181 -6.365 1.00 0.00 O ATOM 105 CB GLU A 8 -6.550 1.901 -7.844 1.00 0.00 C ATOM 106 CG GLU A 8 -7.013 1.198 -9.157 1.00 0.00 C ATOM 107 CD GLU A 8 -8.431 1.645 -9.540 1.00 0.00 C ATOM 108 OE1 GLU A 8 -9.257 1.755 -8.648 1.00 0.00 O ATOM 109 OE2 GLU A 8 -8.669 1.869 -10.718 1.00 0.00 O ATOM 0 H GLU A 8 -6.036 -0.399 -7.074 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.432 1.670 -8.297 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -7.235 1.658 -7.032 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -6.580 2.983 -7.973 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -6.321 1.434 -9.965 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -6.991 0.116 -9.024 1.00 0.00 H new ATOM 116 N SER A 9 -5.074 1.816 -5.037 1.00 0.00 N ATOM 117 CA SER A 9 -4.686 2.489 -3.775 1.00 0.00 C ATOM 118 C SER A 9 -3.172 2.404 -3.556 1.00 0.00 C ATOM 119 O SER A 9 -2.525 3.405 -3.240 1.00 0.00 O ATOM 120 CB SER A 9 -5.408 1.817 -2.595 1.00 0.00 C ATOM 121 OG SER A 9 -4.962 0.473 -2.501 1.00 0.00 O ATOM 0 H SER A 9 -5.709 1.028 -4.913 1.00 0.00 H new ATOM 0 HA SER A 9 -4.971 3.539 -3.840 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.198 2.351 -1.668 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.487 1.848 -2.744 1.00 0.00 H new ATOM 0 HG SER A 9 -5.736 -0.127 -2.461 1.00 0.00 H new ATOM 127 N LEU A 10 -2.615 1.195 -3.718 1.00 0.00 N ATOM 128 CA LEU A 10 -1.170 0.974 -3.537 1.00 0.00 C ATOM 129 C LEU A 10 -0.349 1.798 -4.541 1.00 0.00 C ATOM 130 O LEU A 10 0.658 2.408 -4.168 1.00 0.00 O ATOM 131 CB LEU A 10 -0.863 -0.534 -3.751 1.00 0.00 C ATOM 132 CG LEU A 10 -1.777 -1.445 -2.850 1.00 0.00 C ATOM 133 CD1 LEU A 10 -1.467 -2.934 -3.124 1.00 0.00 C ATOM 134 CD2 LEU A 10 -1.549 -1.144 -1.345 1.00 0.00 C ATOM 0 H LEU A 10 -3.139 0.358 -3.973 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.895 1.287 -2.530 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.013 -0.791 -4.800 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.185 -0.729 -3.522 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.817 -1.231 -3.097 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.103 -3.559 -2.497 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.658 -3.158 -4.173 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.421 -3.136 -2.895 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.192 -1.787 -0.744 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.506 -1.334 -1.090 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.788 -0.100 -1.142 1.00 0.00 H new ATOM 146 N ARG A 11 -0.788 1.810 -5.815 1.00 0.00 N ATOM 147 CA ARG A 11 -0.090 2.570 -6.865 1.00 0.00 C ATOM 148 C ARG A 11 -0.196 4.074 -6.589 1.00 0.00 C ATOM 149 O ARG A 11 0.819 4.765 -6.525 1.00 0.00 O ATOM 150 CB ARG A 11 -0.722 2.225 -8.243 1.00 0.00 C ATOM 151 CG ARG A 11 -0.311 0.786 -8.691 1.00 0.00 C ATOM 152 CD ARG A 11 -1.041 0.402 -9.998 1.00 0.00 C ATOM 153 NE ARG A 11 -0.679 1.365 -11.048 1.00 0.00 N ATOM 154 CZ ARG A 11 -1.199 1.312 -12.284 1.00 0.00 C ATOM 155 NH1 ARG A 11 -2.061 0.381 -12.607 1.00 0.00 N ATOM 156 NH2 ARG A 11 -0.843 2.200 -13.168 1.00 0.00 N ATOM 0 H ARG A 11 -1.614 1.307 -6.138 1.00 0.00 H new ATOM 0 HA ARG A 11 0.966 2.300 -6.873 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.808 2.296 -8.179 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.399 2.950 -8.989 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.768 0.739 -8.842 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.555 0.070 -7.906 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.764 -0.608 -10.301 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.120 0.403 -9.841 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.008 2.101 -10.829 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.344 -0.314 -11.916 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.450 0.351 -13.550 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.174 2.928 -12.918 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.233 2.167 -14.110 1.00 0.00 H new ATOM 170 N GLN A 12 -1.439 4.546 -6.413 1.00 0.00 N ATOM 171 CA GLN A 12 -1.736 5.960 -6.135 1.00 0.00 C ATOM 172 C GLN A 12 -1.159 6.869 -7.245 1.00 0.00 C ATOM 173 O GLN A 12 -1.895 7.381 -8.092 1.00 0.00 O ATOM 174 CB GLN A 12 -1.175 6.349 -4.733 1.00 0.00 C ATOM 175 CG GLN A 12 -1.687 7.746 -4.252 1.00 0.00 C ATOM 176 CD GLN A 12 -3.198 7.727 -3.966 1.00 0.00 C ATOM 177 OE1 GLN A 12 -3.702 6.787 -3.354 1.00 0.00 O ATOM 178 NE2 GLN A 12 -3.953 8.720 -4.367 1.00 0.00 N ATOM 0 H GLN A 12 -2.270 3.956 -6.460 1.00 0.00 H new ATOM 0 HA GLN A 12 -2.817 6.103 -6.126 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.463 5.590 -4.006 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.086 6.358 -4.770 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -1.149 8.041 -3.351 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -1.469 8.496 -5.013 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.540 9.502 -4.875 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -4.954 8.711 -4.171 1.00 0.00 H new ATOM 187 N GLY A 13 0.171 7.042 -7.217 1.00 0.00 N ATOM 188 CA GLY A 13 0.898 7.860 -8.193 1.00 0.00 C ATOM 189 C GLY A 13 0.774 9.340 -7.854 1.00 0.00 C ATOM 190 O GLY A 13 1.042 10.206 -8.687 1.00 0.00 O ATOM 0 H GLY A 13 0.773 6.616 -6.513 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.949 7.572 -8.206 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.505 7.677 -9.193 1.00 0.00 H new ATOM 194 N GLY A 14 0.363 9.610 -6.611 1.00 0.00 N ATOM 195 CA GLY A 14 0.190 10.980 -6.104 1.00 0.00 C ATOM 196 C GLY A 14 1.539 11.608 -5.757 1.00 0.00 C ATOM 197 O GLY A 14 1.650 12.828 -5.655 1.00 0.00 O ATOM 0 H GLY A 14 0.140 8.887 -5.926 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.317 11.588 -6.854 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.448 10.967 -5.220 1.00 0.00 H new ATOM 201 N GLY A 15 2.564 10.756 -5.571 1.00 0.00 N ATOM 202 CA GLY A 15 3.936 11.204 -5.229 1.00 0.00 C ATOM 203 C GLY A 15 4.179 11.144 -3.726 1.00 0.00 C ATOM 204 O GLY A 15 5.304 10.908 -3.288 1.00 0.00 O ATOM 0 H GLY A 15 2.471 9.743 -5.652 1.00 0.00 H new ATOM 0 HA2 GLY A 15 4.664 10.577 -5.743 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.087 12.224 -5.584 1.00 0.00 H new ATOM 208 N LYS A 16 3.099 11.344 -2.942 1.00 0.00 N ATOM 209 CA LYS A 16 3.150 11.306 -1.455 1.00 0.00 C ATOM 210 C LYS A 16 2.217 10.211 -0.938 1.00 0.00 C ATOM 211 O LYS A 16 1.053 10.145 -1.339 1.00 0.00 O ATOM 212 CB LYS A 16 2.688 12.672 -0.889 1.00 0.00 C ATOM 213 CG LYS A 16 3.588 13.816 -1.460 1.00 0.00 C ATOM 214 CD LYS A 16 3.299 15.182 -0.752 1.00 0.00 C ATOM 215 CE LYS A 16 1.810 15.598 -0.876 1.00 0.00 C ATOM 216 NZ LYS A 16 1.683 17.038 -0.507 1.00 0.00 N ATOM 0 H LYS A 16 2.169 11.536 -3.314 1.00 0.00 H new ATOM 0 HA LYS A 16 4.171 11.099 -1.135 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.646 12.851 -1.153 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.744 12.662 0.200 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.638 13.553 -1.331 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.414 13.917 -2.531 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.568 15.108 0.302 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.929 15.957 -1.188 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.456 15.436 -1.894 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.191 14.984 -0.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.688 17.330 -0.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.008 17.176 0.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.265 17.613 -1.149 1.00 0.00 H new ATOM 230 N LEU A 17 2.761 9.329 -0.085 1.00 0.00 N ATOM 231 CA LEU A 17 2.025 8.189 0.482 1.00 0.00 C ATOM 232 C LEU A 17 2.390 8.055 1.963 1.00 0.00 C ATOM 233 O LEU A 17 3.498 7.673 2.308 1.00 0.00 O ATOM 234 CB LEU A 17 2.373 6.867 -0.339 1.00 0.00 C ATOM 235 CG LEU A 17 1.180 6.397 -1.278 1.00 0.00 C ATOM 236 CD1 LEU A 17 1.693 5.418 -2.371 1.00 0.00 C ATOM 237 CD2 LEU A 17 0.090 5.675 -0.428 1.00 0.00 C ATOM 0 H LEU A 17 3.729 9.387 0.232 1.00 0.00 H new ATOM 0 HA LEU A 17 0.949 8.348 0.407 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.260 7.045 -0.947 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.619 6.066 0.358 1.00 0.00 H new ATOM 0 HG LEU A 17 0.757 7.280 -1.757 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.860 5.109 -3.002 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.446 5.917 -2.982 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.133 4.541 -1.896 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.725 5.355 -1.077 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.527 4.804 0.061 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.295 6.360 0.327 1.00 0.00 H new ATOM 249 N ASN A 18 1.404 8.355 2.817 1.00 0.00 N ATOM 250 CA ASN A 18 1.526 8.284 4.277 1.00 0.00 C ATOM 251 C ASN A 18 0.348 7.484 4.798 1.00 0.00 C ATOM 252 O ASN A 18 -0.762 7.621 4.273 1.00 0.00 O ATOM 253 CB ASN A 18 1.494 9.729 4.882 1.00 0.00 C ATOM 254 CG ASN A 18 0.408 10.564 4.201 1.00 0.00 C ATOM 255 OD1 ASN A 18 -0.636 10.835 4.792 1.00 0.00 O ATOM 256 ND2 ASN A 18 0.601 10.983 2.982 1.00 0.00 N ATOM 0 H ASN A 18 0.482 8.660 2.506 1.00 0.00 H new ATOM 0 HA ASN A 18 2.466 7.811 4.561 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.305 9.678 5.954 1.00 0.00 H new ATOM 0 HB3 ASN A 18 2.465 10.207 4.752 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.115 11.538 2.514 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.468 10.756 2.496 1.00 0.00 H new ATOM 263 N PHE A 19 0.624 6.616 5.788 1.00 0.00 N ATOM 264 CA PHE A 19 -0.368 5.724 6.406 1.00 0.00 C ATOM 265 C PHE A 19 -1.781 6.319 6.423 1.00 0.00 C ATOM 266 O PHE A 19 -2.728 5.596 6.307 1.00 0.00 O ATOM 267 CB PHE A 19 0.096 5.451 7.863 1.00 0.00 C ATOM 268 CG PHE A 19 0.217 6.801 8.602 1.00 0.00 C ATOM 269 CD1 PHE A 19 1.388 7.574 8.456 1.00 0.00 C ATOM 270 CD2 PHE A 19 -0.844 7.297 9.393 1.00 0.00 C ATOM 271 CE1 PHE A 19 1.497 8.817 9.087 1.00 0.00 C ATOM 272 CE2 PHE A 19 -0.727 8.538 10.024 1.00 0.00 C ATOM 273 CZ PHE A 19 0.440 9.299 9.870 1.00 0.00 C ATOM 0 H PHE A 19 1.558 6.515 6.186 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.426 4.810 5.816 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -0.618 4.803 8.372 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.054 4.932 7.864 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.204 7.204 7.854 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.747 6.716 9.510 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.395 9.405 8.971 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.538 8.912 10.632 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.525 10.260 10.356 1.00 0.00 H new ATOM 283 N ASP A 20 -1.893 7.639 6.574 1.00 0.00 N ATOM 284 CA ASP A 20 -3.208 8.310 6.634 1.00 0.00 C ATOM 285 C ASP A 20 -3.887 8.390 5.267 1.00 0.00 C ATOM 286 O ASP A 20 -5.076 8.174 5.138 1.00 0.00 O ATOM 287 CB ASP A 20 -2.984 9.737 7.212 1.00 0.00 C ATOM 288 CG ASP A 20 -4.313 10.436 7.534 1.00 0.00 C ATOM 289 OD1 ASP A 20 -5.097 9.838 8.247 1.00 0.00 O ATOM 290 OD2 ASP A 20 -4.515 11.554 7.077 1.00 0.00 O ATOM 0 H ASP A 20 -1.096 8.270 6.658 1.00 0.00 H new ATOM 0 HA ASP A 20 -3.874 7.728 7.271 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.379 9.672 8.116 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.423 10.336 6.495 1.00 0.00 H new ATOM 295 N GLU A 21 -3.120 8.785 4.256 1.00 0.00 N ATOM 296 CA GLU A 21 -3.689 9.007 2.904 1.00 0.00 C ATOM 297 C GLU A 21 -4.307 7.727 2.338 1.00 0.00 C ATOM 298 O GLU A 21 -5.415 7.723 1.797 1.00 0.00 O ATOM 299 CB GLU A 21 -2.588 9.640 1.917 1.00 0.00 C ATOM 300 CG GLU A 21 -1.912 8.621 0.952 1.00 0.00 C ATOM 301 CD GLU A 21 -2.878 8.013 -0.084 1.00 0.00 C ATOM 302 OE1 GLU A 21 -3.789 8.713 -0.506 1.00 0.00 O ATOM 303 OE2 GLU A 21 -2.703 6.855 -0.416 1.00 0.00 O ATOM 0 H GLU A 21 -2.118 8.959 4.330 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.500 9.730 2.992 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.060 10.423 1.323 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.814 10.118 2.518 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.096 9.118 0.427 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.470 7.816 1.539 1.00 0.00 H new ATOM 310 N LEU A 22 -3.547 6.662 2.487 1.00 0.00 N ATOM 311 CA LEU A 22 -3.965 5.333 2.001 1.00 0.00 C ATOM 312 C LEU A 22 -5.025 4.698 2.918 1.00 0.00 C ATOM 313 O LEU A 22 -6.016 4.169 2.440 1.00 0.00 O ATOM 314 CB LEU A 22 -2.711 4.434 1.857 1.00 0.00 C ATOM 315 CG LEU A 22 -1.882 4.328 3.221 1.00 0.00 C ATOM 316 CD1 LEU A 22 -2.262 3.031 3.996 1.00 0.00 C ATOM 317 CD2 LEU A 22 -0.333 4.359 2.922 1.00 0.00 C ATOM 0 H LEU A 22 -2.633 6.675 2.939 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.438 5.441 1.025 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.016 3.436 1.541 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.068 4.834 1.073 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.134 5.185 3.846 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.687 2.978 4.921 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.326 3.046 4.231 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.039 2.160 3.380 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.220 4.286 3.859 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.070 3.519 2.279 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.078 5.293 2.422 1.00 0.00 H new ATOM 329 N ARG A 23 -4.789 4.724 4.238 1.00 0.00 N ATOM 330 CA ARG A 23 -5.716 4.097 5.202 1.00 0.00 C ATOM 331 C ARG A 23 -7.111 4.715 5.101 1.00 0.00 C ATOM 332 O ARG A 23 -8.115 4.003 4.977 1.00 0.00 O ATOM 333 CB ARG A 23 -5.141 4.265 6.633 1.00 0.00 C ATOM 334 CG ARG A 23 -6.018 3.568 7.748 1.00 0.00 C ATOM 335 CD ARG A 23 -6.264 4.498 8.944 1.00 0.00 C ATOM 336 NE ARG A 23 -7.025 3.763 9.952 1.00 0.00 N ATOM 337 CZ ARG A 23 -7.422 4.317 11.101 1.00 0.00 C ATOM 338 NH1 ARG A 23 -7.137 5.567 11.364 1.00 0.00 N ATOM 339 NH2 ARG A 23 -8.099 3.602 11.959 1.00 0.00 N ATOM 0 H ARG A 23 -3.974 5.167 4.663 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.813 3.036 4.971 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.133 3.851 6.662 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.056 5.328 6.860 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.974 3.264 7.321 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.519 2.661 8.089 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.316 4.840 9.359 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.812 5.385 8.628 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.263 2.788 9.771 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.610 6.122 10.690 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.442 5.986 12.243 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.321 2.629 11.749 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.406 4.017 12.839 1.00 0.00 H new ATOM 353 N GLN A 24 -7.168 6.036 5.155 1.00 0.00 N ATOM 354 CA GLN A 24 -8.430 6.777 5.078 1.00 0.00 C ATOM 355 C GLN A 24 -9.180 6.481 3.799 1.00 0.00 C ATOM 356 O GLN A 24 -10.409 6.405 3.804 1.00 0.00 O ATOM 357 CB GLN A 24 -8.161 8.286 5.159 1.00 0.00 C ATOM 358 CG GLN A 24 -7.610 8.642 6.556 1.00 0.00 C ATOM 359 CD GLN A 24 -7.352 10.147 6.636 1.00 0.00 C ATOM 360 OE1 GLN A 24 -6.562 10.693 5.862 1.00 0.00 O ATOM 361 NE2 GLN A 24 -8.001 10.853 7.512 1.00 0.00 N ATOM 0 H GLN A 24 -6.345 6.630 5.253 1.00 0.00 H new ATOM 0 HA GLN A 24 -9.044 6.457 5.920 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.446 8.580 4.390 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.080 8.840 4.968 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.321 8.343 7.326 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.687 8.094 6.745 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.654 10.399 8.151 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.858 11.862 7.561 1.00 0.00 H new ATOM 370 N ASP A 25 -8.448 6.266 2.709 1.00 0.00 N ATOM 371 CA ASP A 25 -9.043 5.913 1.432 1.00 0.00 C ATOM 372 C ASP A 25 -9.596 4.485 1.478 1.00 0.00 C ATOM 373 O ASP A 25 -10.719 4.228 1.050 1.00 0.00 O ATOM 374 CB ASP A 25 -7.953 6.020 0.332 1.00 0.00 C ATOM 375 CG ASP A 25 -8.544 5.782 -1.069 1.00 0.00 C ATOM 376 OD1 ASP A 25 -9.410 6.546 -1.461 1.00 0.00 O ATOM 377 OD2 ASP A 25 -8.124 4.838 -1.723 1.00 0.00 O ATOM 0 H ASP A 25 -7.430 6.332 2.690 1.00 0.00 H new ATOM 0 HA ASP A 25 -9.866 6.593 1.212 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -7.490 7.006 0.371 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.166 5.291 0.525 1.00 0.00 H new ATOM 382 N LEU A 26 -8.742 3.565 1.992 1.00 0.00 N ATOM 383 CA LEU A 26 -9.079 2.103 2.049 1.00 0.00 C ATOM 384 C LEU A 26 -10.301 1.832 2.916 1.00 0.00 C ATOM 385 O LEU A 26 -11.071 0.897 2.640 1.00 0.00 O ATOM 386 CB LEU A 26 -7.882 1.241 2.545 1.00 0.00 C ATOM 387 CG LEU A 26 -6.649 1.258 1.538 1.00 0.00 C ATOM 388 CD1 LEU A 26 -5.362 0.774 2.274 1.00 0.00 C ATOM 389 CD2 LEU A 26 -6.899 0.321 0.314 1.00 0.00 C ATOM 0 H LEU A 26 -7.824 3.796 2.371 1.00 0.00 H new ATOM 0 HA LEU A 26 -9.309 1.811 1.024 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.555 1.607 3.518 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.215 0.213 2.687 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.528 2.281 1.182 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.520 0.787 1.582 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.152 1.437 3.113 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.513 -0.241 2.642 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -6.038 0.356 -0.353 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -7.046 -0.701 0.662 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -7.788 0.653 -0.223 1.00 0.00 H new ATOM 401 N LYS A 27 -10.496 2.653 3.943 1.00 0.00 N ATOM 402 CA LYS A 27 -11.658 2.498 4.819 1.00 0.00 C ATOM 403 C LYS A 27 -12.963 2.541 3.976 1.00 0.00 C ATOM 404 O LYS A 27 -13.859 1.715 4.156 1.00 0.00 O ATOM 405 CB LYS A 27 -11.607 3.639 5.846 1.00 0.00 C ATOM 406 CG LYS A 27 -12.774 3.536 6.873 1.00 0.00 C ATOM 407 CD LYS A 27 -12.597 4.577 8.023 1.00 0.00 C ATOM 408 CE LYS A 27 -12.543 6.042 7.492 1.00 0.00 C ATOM 409 NZ LYS A 27 -12.824 6.958 8.632 1.00 0.00 N ATOM 0 H LYS A 27 -9.875 3.424 4.189 1.00 0.00 H new ATOM 0 HA LYS A 27 -11.644 1.539 5.336 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.653 3.613 6.373 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -11.659 4.597 5.329 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -13.725 3.705 6.367 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -12.809 2.530 7.290 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -13.422 4.479 8.729 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -11.681 4.357 8.571 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -11.563 6.256 7.064 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -13.276 6.186 6.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -12.793 7.944 8.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -13.767 6.752 9.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -12.108 6.819 9.373 1.00 0.00 H new ATOM 423 N GLY A 28 -13.034 3.502 3.049 1.00 0.00 N ATOM 424 CA GLY A 28 -14.203 3.656 2.163 1.00 0.00 C ATOM 425 C GLY A 28 -14.418 2.420 1.278 1.00 0.00 C ATOM 426 O GLY A 28 -15.552 2.071 0.955 1.00 0.00 O ATOM 0 H GLY A 28 -12.297 4.188 2.889 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -15.094 3.831 2.765 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -14.067 4.535 1.532 1.00 0.00 H new ATOM 430 N LYS A 29 -13.314 1.782 0.871 1.00 0.00 N ATOM 431 CA LYS A 29 -13.351 0.590 0.001 1.00 0.00 C ATOM 432 C LYS A 29 -13.898 -0.636 0.755 1.00 0.00 C ATOM 433 O LYS A 29 -14.006 -1.723 0.190 1.00 0.00 O ATOM 434 CB LYS A 29 -11.902 0.304 -0.505 1.00 0.00 C ATOM 435 CG LYS A 29 -11.228 1.559 -1.155 1.00 0.00 C ATOM 436 CD LYS A 29 -11.966 1.985 -2.453 1.00 0.00 C ATOM 437 CE LYS A 29 -11.282 3.184 -3.128 1.00 0.00 C ATOM 438 NZ LYS A 29 -12.043 3.499 -4.371 1.00 0.00 N ATOM 0 H LYS A 29 -12.372 2.072 1.132 1.00 0.00 H new ATOM 0 HA LYS A 29 -14.017 0.782 -0.840 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.291 -0.039 0.330 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.930 -0.506 -1.234 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -11.231 2.385 -0.444 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.185 1.338 -1.383 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.996 1.145 -3.147 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -12.999 2.241 -2.217 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.270 4.044 -2.459 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.244 2.949 -3.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.603 4.309 -4.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.032 2.673 -5.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -13.026 3.734 -4.126 1.00 0.00 H new ATOM 452 N GLY A 30 -14.278 -0.419 1.999 1.00 0.00 N ATOM 453 CA GLY A 30 -14.871 -1.474 2.842 1.00 0.00 C ATOM 454 C GLY A 30 -13.831 -2.500 3.249 1.00 0.00 C ATOM 455 O GLY A 30 -14.190 -3.614 3.645 1.00 0.00 O ATOM 0 H GLY A 30 -14.191 0.484 2.465 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -15.312 -1.026 3.733 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -15.678 -1.966 2.299 1.00 0.00 H new ATOM 459 N HIS A 31 -12.536 -2.139 3.177 1.00 0.00 N ATOM 460 CA HIS A 31 -11.455 -3.054 3.565 1.00 0.00 C ATOM 461 C HIS A 31 -11.494 -3.308 5.065 1.00 0.00 C ATOM 462 O HIS A 31 -12.168 -2.593 5.811 1.00 0.00 O ATOM 463 CB HIS A 31 -10.089 -2.467 3.119 1.00 0.00 C ATOM 464 CG HIS A 31 -9.947 -2.588 1.626 1.00 0.00 C ATOM 465 ND1 HIS A 31 -11.037 -2.553 0.787 1.00 0.00 N ATOM 466 CD2 HIS A 31 -8.859 -2.823 0.830 1.00 0.00 C ATOM 467 CE1 HIS A 31 -10.598 -2.765 -0.456 1.00 0.00 C ATOM 468 NE2 HIS A 31 -9.269 -2.933 -0.497 1.00 0.00 N ATOM 0 H HIS A 31 -12.218 -1.225 2.855 1.00 0.00 H new ATOM 0 HA HIS A 31 -11.591 -4.013 3.066 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -10.017 -1.421 3.417 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -9.276 -2.996 3.615 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -7.840 -2.910 1.177 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -11.238 -2.797 -1.325 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -8.687 -3.103 -1.317 1.00 0.00 H new ATOM 476 N THR A 32 -10.803 -4.380 5.483 1.00 0.00 N ATOM 477 CA THR A 32 -10.784 -4.807 6.895 1.00 0.00 C ATOM 478 C THR A 32 -9.584 -4.209 7.590 1.00 0.00 C ATOM 479 O THR A 32 -8.618 -3.841 6.949 1.00 0.00 O ATOM 480 CB THR A 32 -10.753 -6.348 6.960 1.00 0.00 C ATOM 481 OG1 THR A 32 -9.548 -6.809 6.378 1.00 0.00 O ATOM 482 CG2 THR A 32 -11.952 -6.944 6.176 1.00 0.00 C ATOM 0 H THR A 32 -10.248 -4.970 4.863 1.00 0.00 H new ATOM 0 HA THR A 32 -11.682 -4.456 7.404 1.00 0.00 H new ATOM 0 HB THR A 32 -10.817 -6.662 8.002 1.00 0.00 H new ATOM 0 HG1 THR A 32 -9.519 -7.788 6.417 1.00 0.00 H new ATOM 0 HG21 THR A 32 -11.917 -8.032 6.230 1.00 0.00 H new ATOM 0 HG22 THR A 32 -12.885 -6.588 6.613 1.00 0.00 H new ATOM 0 HG23 THR A 32 -11.897 -6.631 5.133 1.00 0.00 H new ATOM 490 N ASP A 33 -9.642 -4.141 8.920 1.00 0.00 N ATOM 491 CA ASP A 33 -8.540 -3.584 9.709 1.00 0.00 C ATOM 492 C ASP A 33 -7.265 -4.394 9.483 1.00 0.00 C ATOM 493 O ASP A 33 -6.188 -3.818 9.346 1.00 0.00 O ATOM 494 CB ASP A 33 -8.935 -3.588 11.201 1.00 0.00 C ATOM 495 CG ASP A 33 -10.175 -2.709 11.436 1.00 0.00 C ATOM 496 OD1 ASP A 33 -10.278 -1.673 10.795 1.00 0.00 O ATOM 497 OD2 ASP A 33 -10.997 -3.080 12.261 1.00 0.00 O ATOM 0 H ASP A 33 -10.436 -4.463 9.473 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.346 -2.559 9.394 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -9.139 -4.608 11.526 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -8.104 -3.222 11.804 1.00 0.00 H new ATOM 502 N ALA A 34 -7.401 -5.739 9.437 1.00 0.00 N ATOM 503 CA ALA A 34 -6.230 -6.614 9.231 1.00 0.00 C ATOM 504 C ALA A 34 -5.555 -6.275 7.893 1.00 0.00 C ATOM 505 O ALA A 34 -4.325 -6.196 7.820 1.00 0.00 O ATOM 506 CB ALA A 34 -6.690 -8.091 9.251 1.00 0.00 C ATOM 0 H ALA A 34 -8.289 -6.231 9.537 1.00 0.00 H new ATOM 0 HA ALA A 34 -5.506 -6.457 10.030 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.829 -8.742 9.099 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -7.150 -8.316 10.213 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.415 -8.257 8.455 1.00 0.00 H new ATOM 512 N GLU A 35 -6.333 -6.139 6.808 1.00 0.00 N ATOM 513 CA GLU A 35 -5.747 -5.854 5.486 1.00 0.00 C ATOM 514 C GLU A 35 -5.148 -4.439 5.458 1.00 0.00 C ATOM 515 O GLU A 35 -4.026 -4.240 4.993 1.00 0.00 O ATOM 516 CB GLU A 35 -6.872 -5.990 4.414 1.00 0.00 C ATOM 517 CG GLU A 35 -7.349 -7.472 4.264 1.00 0.00 C ATOM 518 CD GLU A 35 -6.245 -8.355 3.655 1.00 0.00 C ATOM 519 OE1 GLU A 35 -5.745 -7.994 2.600 1.00 0.00 O ATOM 520 OE2 GLU A 35 -5.915 -9.372 4.248 1.00 0.00 O ATOM 0 H GLU A 35 -7.350 -6.220 6.816 1.00 0.00 H new ATOM 0 HA GLU A 35 -4.943 -6.560 5.275 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -7.718 -5.361 4.692 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -6.506 -5.626 3.454 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -7.635 -7.865 5.240 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -8.237 -7.509 3.633 1.00 0.00 H new ATOM 527 N ILE A 36 -5.934 -3.467 5.936 1.00 0.00 N ATOM 528 CA ILE A 36 -5.506 -2.055 5.910 1.00 0.00 C ATOM 529 C ILE A 36 -4.162 -1.876 6.656 1.00 0.00 C ATOM 530 O ILE A 36 -3.235 -1.229 6.136 1.00 0.00 O ATOM 531 CB ILE A 36 -6.608 -1.171 6.590 1.00 0.00 C ATOM 532 CG1 ILE A 36 -7.920 -1.183 5.722 1.00 0.00 C ATOM 533 CG2 ILE A 36 -6.125 0.313 6.779 1.00 0.00 C ATOM 534 CD1 ILE A 36 -9.136 -0.666 6.512 1.00 0.00 C ATOM 0 H ILE A 36 -6.857 -3.624 6.341 1.00 0.00 H new ATOM 0 HA ILE A 36 -5.368 -1.747 4.874 1.00 0.00 H new ATOM 0 HB ILE A 36 -6.808 -1.595 7.574 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -7.774 -0.566 4.835 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -8.117 -2.198 5.376 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -6.915 0.895 7.253 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -5.235 0.329 7.408 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -5.889 0.746 5.807 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -10.021 -0.691 5.876 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -9.299 -1.299 7.385 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -8.951 0.358 6.836 1.00 0.00 H new ATOM 546 N GLU A 37 -4.086 -2.406 7.897 1.00 0.00 N ATOM 547 CA GLU A 37 -2.897 -2.266 8.734 1.00 0.00 C ATOM 548 C GLU A 37 -1.689 -2.944 8.089 1.00 0.00 C ATOM 549 O GLU A 37 -0.573 -2.443 8.135 1.00 0.00 O ATOM 550 CB GLU A 37 -3.141 -2.823 10.162 1.00 0.00 C ATOM 551 CG GLU A 37 -3.228 -4.373 10.214 1.00 0.00 C ATOM 552 CD GLU A 37 -3.708 -4.871 11.587 1.00 0.00 C ATOM 553 OE1 GLU A 37 -4.740 -4.398 12.043 1.00 0.00 O ATOM 554 OE2 GLU A 37 -3.047 -5.727 12.153 1.00 0.00 O ATOM 0 H GLU A 37 -4.842 -2.934 8.333 1.00 0.00 H new ATOM 0 HA GLU A 37 -2.683 -1.201 8.823 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.335 -2.490 10.816 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -4.066 -2.401 10.555 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.910 -4.725 9.440 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.249 -4.800 9.994 1.00 0.00 H new ATOM 561 N ALA A 38 -1.928 -4.127 7.533 1.00 0.00 N ATOM 562 CA ALA A 38 -0.872 -4.914 6.894 1.00 0.00 C ATOM 563 C ALA A 38 -0.280 -4.189 5.668 1.00 0.00 C ATOM 564 O ALA A 38 0.938 -4.190 5.460 1.00 0.00 O ATOM 565 CB ALA A 38 -1.499 -6.259 6.464 1.00 0.00 C ATOM 0 H ALA A 38 -2.848 -4.566 7.511 1.00 0.00 H new ATOM 0 HA ALA A 38 -0.052 -5.065 7.596 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -0.741 -6.876 5.982 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -1.885 -6.778 7.342 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -2.314 -6.073 5.765 1.00 0.00 H new ATOM 571 N ILE A 39 -1.164 -3.639 4.812 1.00 0.00 N ATOM 572 CA ILE A 39 -0.706 -3.005 3.536 1.00 0.00 C ATOM 573 C ILE A 39 0.219 -1.818 3.787 1.00 0.00 C ATOM 574 O ILE A 39 1.256 -1.696 3.145 1.00 0.00 O ATOM 575 CB ILE A 39 -1.994 -2.486 2.685 1.00 0.00 C ATOM 576 CG1 ILE A 39 -2.476 -3.556 1.617 1.00 0.00 C ATOM 577 CG2 ILE A 39 -1.752 -1.109 1.941 1.00 0.00 C ATOM 578 CD1 ILE A 39 -3.075 -4.808 2.281 1.00 0.00 C ATOM 0 H ILE A 39 -2.172 -3.614 4.963 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.154 -3.762 2.979 1.00 0.00 H new ATOM 0 HB ILE A 39 -2.769 -2.336 3.437 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.220 -3.103 0.961 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -1.633 -3.847 0.990 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -2.653 -0.827 1.396 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.514 -0.337 2.673 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.922 -1.214 1.242 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -3.391 -5.512 1.511 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -2.324 -5.278 2.916 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -3.935 -4.522 2.887 1.00 0.00 H new ATOM 590 N PHE A 40 -0.161 -0.935 4.699 1.00 0.00 N ATOM 591 CA PHE A 40 0.670 0.248 5.001 1.00 0.00 C ATOM 592 C PHE A 40 1.966 -0.190 5.670 1.00 0.00 C ATOM 593 O PHE A 40 3.024 0.343 5.424 1.00 0.00 O ATOM 594 CB PHE A 40 -0.123 1.314 5.825 1.00 0.00 C ATOM 595 CG PHE A 40 0.216 1.217 7.316 1.00 0.00 C ATOM 596 CD1 PHE A 40 -0.521 0.364 8.127 1.00 0.00 C ATOM 597 CD2 PHE A 40 1.297 1.927 7.853 1.00 0.00 C ATOM 598 CE1 PHE A 40 -0.203 0.198 9.472 1.00 0.00 C ATOM 599 CE2 PHE A 40 1.616 1.783 9.196 1.00 0.00 C ATOM 600 CZ PHE A 40 0.873 0.916 10.013 1.00 0.00 C ATOM 0 H PHE A 40 -1.022 -1.002 5.241 1.00 0.00 H new ATOM 0 HA PHE A 40 0.938 0.746 4.069 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.114 2.313 5.458 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -1.194 1.168 5.681 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -1.355 -0.180 7.707 1.00 0.00 H new ATOM 0 HD2 PHE A 40 1.880 2.584 7.225 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -0.778 -0.475 10.091 1.00 0.00 H new ATOM 0 HE2 PHE A 40 2.440 2.341 9.615 1.00 0.00 H new ATOM 0 HZ PHE A 40 1.130 0.802 11.056 1.00 0.00 H new ATOM 610 N THR A 41 1.831 -1.164 6.578 1.00 0.00 N ATOM 611 CA THR A 41 2.953 -1.657 7.352 1.00 0.00 C ATOM 612 C THR A 41 4.045 -2.215 6.449 1.00 0.00 C ATOM 613 O THR A 41 5.229 -1.915 6.647 1.00 0.00 O ATOM 614 CB THR A 41 2.403 -2.730 8.313 1.00 0.00 C ATOM 615 OG1 THR A 41 1.566 -2.095 9.259 1.00 0.00 O ATOM 616 CG2 THR A 41 3.515 -3.465 9.069 1.00 0.00 C ATOM 0 H THR A 41 0.945 -1.623 6.788 1.00 0.00 H new ATOM 0 HA THR A 41 3.417 -0.848 7.916 1.00 0.00 H new ATOM 0 HB THR A 41 1.861 -3.465 7.717 1.00 0.00 H new ATOM 0 HG1 THR A 41 0.820 -1.660 8.796 1.00 0.00 H new ATOM 0 HG21 THR A 41 3.074 -4.209 9.732 1.00 0.00 H new ATOM 0 HG22 THR A 41 4.174 -3.960 8.356 1.00 0.00 H new ATOM 0 HG23 THR A 41 4.089 -2.750 9.658 1.00 0.00 H new ATOM 624 N LYS A 42 3.652 -3.036 5.466 1.00 0.00 N ATOM 625 CA LYS A 42 4.616 -3.613 4.566 1.00 0.00 C ATOM 626 C LYS A 42 5.191 -2.525 3.644 1.00 0.00 C ATOM 627 O LYS A 42 6.401 -2.470 3.427 1.00 0.00 O ATOM 628 CB LYS A 42 3.908 -4.716 3.751 1.00 0.00 C ATOM 629 CG LYS A 42 4.931 -5.455 2.853 1.00 0.00 C ATOM 630 CD LYS A 42 4.246 -6.592 2.057 1.00 0.00 C ATOM 631 CE LYS A 42 5.297 -7.327 1.192 1.00 0.00 C ATOM 632 NZ LYS A 42 4.637 -8.420 0.436 1.00 0.00 N ATOM 0 H LYS A 42 2.684 -3.303 5.288 1.00 0.00 H new ATOM 0 HA LYS A 42 5.448 -4.047 5.120 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.426 -5.424 4.425 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.123 -4.277 3.136 1.00 0.00 H new ATOM 0 HG2 LYS A 42 5.392 -4.749 2.163 1.00 0.00 H new ATOM 0 HG3 LYS A 42 5.731 -5.867 3.469 1.00 0.00 H new ATOM 0 HD2 LYS A 42 3.770 -7.293 2.742 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.460 -6.183 1.422 1.00 0.00 H new ATOM 0 HE2 LYS A 42 5.770 -6.628 0.503 1.00 0.00 H new ATOM 0 HE3 LYS A 42 6.086 -7.733 1.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 5.343 -8.915 -0.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 4.205 -9.092 1.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 3.900 -8.021 -0.179 1.00 0.00 H new ATOM 646 N TYR A 43 4.299 -1.711 3.042 1.00 0.00 N ATOM 647 CA TYR A 43 4.749 -0.691 2.072 1.00 0.00 C ATOM 648 C TYR A 43 5.494 0.433 2.773 1.00 0.00 C ATOM 649 O TYR A 43 6.384 1.040 2.176 1.00 0.00 O ATOM 650 CB TYR A 43 3.530 -0.100 1.274 1.00 0.00 C ATOM 651 CG TYR A 43 3.123 -0.988 0.081 1.00 0.00 C ATOM 652 CD1 TYR A 43 2.615 -2.277 0.306 1.00 0.00 C ATOM 653 CD2 TYR A 43 3.237 -0.511 -1.254 1.00 0.00 C ATOM 654 CE1 TYR A 43 2.236 -3.076 -0.774 1.00 0.00 C ATOM 655 CE2 TYR A 43 2.857 -1.319 -2.317 1.00 0.00 C ATOM 656 CZ TYR A 43 2.362 -2.592 -2.080 1.00 0.00 C ATOM 657 OH TYR A 43 2.003 -3.369 -3.141 1.00 0.00 O ATOM 0 H TYR A 43 3.292 -1.737 3.203 1.00 0.00 H new ATOM 0 HA TYR A 43 5.426 -1.179 1.371 1.00 0.00 H new ATOM 0 HB2 TYR A 43 2.679 0.013 1.946 1.00 0.00 H new ATOM 0 HB3 TYR A 43 3.785 0.896 0.912 1.00 0.00 H new ATOM 0 HD1 TYR A 43 2.517 -2.651 1.315 1.00 0.00 H new ATOM 0 HD2 TYR A 43 3.620 0.481 -1.441 1.00 0.00 H new ATOM 0 HE1 TYR A 43 1.845 -4.068 -0.601 1.00 0.00 H new ATOM 0 HE2 TYR A 43 2.947 -0.955 -3.330 1.00 0.00 H new ATOM 0 HH TYR A 43 2.155 -2.876 -3.974 1.00 0.00 H new ATOM 667 N ASP A 44 5.135 0.710 4.031 1.00 0.00 N ATOM 668 CA ASP A 44 5.775 1.765 4.837 1.00 0.00 C ATOM 669 C ASP A 44 6.496 1.094 6.018 1.00 0.00 C ATOM 670 O ASP A 44 5.851 0.552 6.919 1.00 0.00 O ATOM 671 CB ASP A 44 4.700 2.780 5.351 1.00 0.00 C ATOM 672 CG ASP A 44 3.623 3.091 4.296 1.00 0.00 C ATOM 673 OD1 ASP A 44 3.041 2.168 3.759 1.00 0.00 O ATOM 674 OD2 ASP A 44 3.393 4.268 4.043 1.00 0.00 O ATOM 0 H ASP A 44 4.393 0.212 4.523 1.00 0.00 H new ATOM 0 HA ASP A 44 6.493 2.319 4.232 1.00 0.00 H new ATOM 0 HB2 ASP A 44 4.222 2.376 6.243 1.00 0.00 H new ATOM 0 HB3 ASP A 44 5.193 3.707 5.645 1.00 0.00 H new ATOM 679 N GLN A 45 7.836 1.079 5.970 1.00 0.00 N ATOM 680 CA GLN A 45 8.633 0.413 7.002 1.00 0.00 C ATOM 681 C GLN A 45 8.394 1.022 8.396 1.00 0.00 C ATOM 682 O GLN A 45 8.096 0.271 9.335 1.00 0.00 O ATOM 683 CB GLN A 45 10.133 0.546 6.610 1.00 0.00 C ATOM 684 CG GLN A 45 10.402 -0.039 5.187 1.00 0.00 C ATOM 685 CD GLN A 45 10.085 -1.535 5.124 1.00 0.00 C ATOM 686 OE1 GLN A 45 10.973 -2.369 5.301 1.00 0.00 O ATOM 687 NE2 GLN A 45 8.860 -1.921 4.885 1.00 0.00 N ATOM 0 H GLN A 45 8.385 1.518 5.231 1.00 0.00 H new ATOM 0 HA GLN A 45 8.337 -0.634 7.060 1.00 0.00 H new ATOM 0 HB2 GLN A 45 10.426 1.596 6.635 1.00 0.00 H new ATOM 0 HB3 GLN A 45 10.750 0.025 7.342 1.00 0.00 H new ATOM 0 HG2 GLN A 45 9.796 0.493 4.454 1.00 0.00 H new ATOM 0 HG3 GLN A 45 11.445 0.124 4.917 1.00 0.00 H new ATOM 0 HE21 GLN A 45 8.126 -1.228 4.739 1.00 0.00 H new ATOM 0 HE22 GLN A 45 8.637 -2.916 4.845 1.00 0.00 H new ATOM 696 N ASP A 46 8.492 2.375 8.549 1.00 0.00 N ATOM 697 CA ASP A 46 8.253 3.055 9.837 1.00 0.00 C ATOM 698 C ASP A 46 6.901 3.801 9.829 1.00 0.00 C ATOM 699 O ASP A 46 6.528 4.400 10.835 1.00 0.00 O ATOM 700 CB ASP A 46 9.420 4.059 10.059 1.00 0.00 C ATOM 701 CG ASP A 46 9.357 4.742 11.430 1.00 0.00 C ATOM 702 OD1 ASP A 46 8.807 4.156 12.349 1.00 0.00 O ATOM 703 OD2 ASP A 46 9.873 5.843 11.542 1.00 0.00 O ATOM 0 H ASP A 46 8.736 3.009 7.788 1.00 0.00 H new ATOM 0 HA ASP A 46 8.213 2.323 10.643 1.00 0.00 H new ATOM 0 HB2 ASP A 46 10.370 3.533 9.962 1.00 0.00 H new ATOM 0 HB3 ASP A 46 9.395 4.818 9.277 1.00 0.00 H new ATOM 708 N GLY A 47 6.173 3.777 8.695 1.00 0.00 N ATOM 709 CA GLY A 47 4.875 4.481 8.597 1.00 0.00 C ATOM 710 C GLY A 47 4.968 5.946 9.037 1.00 0.00 C ATOM 711 O GLY A 47 3.964 6.528 9.428 1.00 0.00 O ATOM 0 H GLY A 47 6.454 3.287 7.846 1.00 0.00 H new ATOM 0 HA2 GLY A 47 4.517 4.436 7.568 1.00 0.00 H new ATOM 0 HA3 GLY A 47 4.138 3.966 9.213 1.00 0.00 H new ATOM 715 N ASP A 48 6.191 6.517 9.001 1.00 0.00 N ATOM 716 CA ASP A 48 6.457 7.921 9.428 1.00 0.00 C ATOM 717 C ASP A 48 6.975 8.778 8.270 1.00 0.00 C ATOM 718 O ASP A 48 7.042 10.004 8.393 1.00 0.00 O ATOM 719 CB ASP A 48 7.515 7.870 10.558 1.00 0.00 C ATOM 720 CG ASP A 48 7.017 7.052 11.765 1.00 0.00 C ATOM 721 OD1 ASP A 48 5.853 6.664 11.786 1.00 0.00 O ATOM 722 OD2 ASP A 48 7.814 6.834 12.659 1.00 0.00 O ATOM 0 H ASP A 48 7.024 6.025 8.677 1.00 0.00 H new ATOM 0 HA ASP A 48 5.529 8.377 9.773 1.00 0.00 H new ATOM 0 HB2 ASP A 48 8.436 7.431 10.175 1.00 0.00 H new ATOM 0 HB3 ASP A 48 7.755 8.884 10.879 1.00 0.00 H new ATOM 727 N GLN A 49 7.375 8.123 7.166 1.00 0.00 N ATOM 728 CA GLN A 49 7.945 8.808 5.968 1.00 0.00 C ATOM 729 C GLN A 49 7.147 8.462 4.708 1.00 0.00 C ATOM 730 O GLN A 49 6.464 7.439 4.644 1.00 0.00 O ATOM 731 CB GLN A 49 9.453 8.402 5.795 1.00 0.00 C ATOM 732 CG GLN A 49 9.678 6.867 5.993 1.00 0.00 C ATOM 733 CD GLN A 49 8.902 6.035 4.964 1.00 0.00 C ATOM 734 OE1 GLN A 49 8.952 6.317 3.770 1.00 0.00 O ATOM 735 NE2 GLN A 49 8.185 5.016 5.363 1.00 0.00 N ATOM 0 H GLN A 49 7.317 7.109 7.068 1.00 0.00 H new ATOM 0 HA GLN A 49 7.880 9.886 6.117 1.00 0.00 H new ATOM 0 HB2 GLN A 49 9.794 8.692 4.801 1.00 0.00 H new ATOM 0 HB3 GLN A 49 10.060 8.952 6.514 1.00 0.00 H new ATOM 0 HG2 GLN A 49 10.742 6.643 5.912 1.00 0.00 H new ATOM 0 HG3 GLN A 49 9.368 6.582 6.998 1.00 0.00 H new ATOM 0 HE21 GLN A 49 8.142 4.780 6.354 1.00 0.00 H new ATOM 0 HE22 GLN A 49 7.669 4.458 4.683 1.00 0.00 H new ATOM 744 N GLU A 50 7.270 9.335 3.687 1.00 0.00 N ATOM 745 CA GLU A 50 6.616 9.189 2.394 1.00 0.00 C ATOM 746 C GLU A 50 7.343 8.134 1.571 1.00 0.00 C ATOM 747 O GLU A 50 8.549 7.934 1.738 1.00 0.00 O ATOM 748 CB GLU A 50 6.585 10.556 1.643 1.00 0.00 C ATOM 749 CG GLU A 50 8.023 11.117 1.439 1.00 0.00 C ATOM 750 CD GLU A 50 7.973 12.449 0.685 1.00 0.00 C ATOM 751 OE1 GLU A 50 7.109 13.251 0.998 1.00 0.00 O ATOM 752 OE2 GLU A 50 8.795 12.641 -0.198 1.00 0.00 O ATOM 0 H GLU A 50 7.843 10.177 3.752 1.00 0.00 H new ATOM 0 HA GLU A 50 5.586 8.867 2.546 1.00 0.00 H new ATOM 0 HB2 GLU A 50 6.099 10.432 0.675 1.00 0.00 H new ATOM 0 HB3 GLU A 50 5.989 11.272 2.209 1.00 0.00 H new ATOM 0 HG2 GLU A 50 8.506 11.257 2.406 1.00 0.00 H new ATOM 0 HG3 GLU A 50 8.625 10.399 0.882 1.00 0.00 H new ATOM 759 N LEU A 51 6.597 7.433 0.737 1.00 0.00 N ATOM 760 CA LEU A 51 7.172 6.334 -0.073 1.00 0.00 C ATOM 761 C LEU A 51 7.656 6.855 -1.425 1.00 0.00 C ATOM 762 O LEU A 51 6.881 7.393 -2.207 1.00 0.00 O ATOM 763 CB LEU A 51 6.101 5.245 -0.304 1.00 0.00 C ATOM 764 CG LEU A 51 5.339 4.876 1.018 1.00 0.00 C ATOM 765 CD1 LEU A 51 4.376 3.692 0.726 1.00 0.00 C ATOM 766 CD2 LEU A 51 6.319 4.496 2.168 1.00 0.00 C ATOM 0 H LEU A 51 5.600 7.590 0.592 1.00 0.00 H new ATOM 0 HA LEU A 51 8.020 5.915 0.468 1.00 0.00 H new ATOM 0 HB2 LEU A 51 5.386 5.593 -1.049 1.00 0.00 H new ATOM 0 HB3 LEU A 51 6.575 4.351 -0.710 1.00 0.00 H new ATOM 0 HG LEU A 51 4.778 5.750 1.349 1.00 0.00 H new ATOM 0 HD11 LEU A 51 3.840 3.426 1.637 1.00 0.00 H new ATOM 0 HD12 LEU A 51 3.661 3.985 -0.043 1.00 0.00 H new ATOM 0 HD13 LEU A 51 4.950 2.833 0.379 1.00 0.00 H new ATOM 0 HD21 LEU A 51 5.750 4.248 3.064 1.00 0.00 H new ATOM 0 HD22 LEU A 51 6.916 3.635 1.867 1.00 0.00 H new ATOM 0 HD23 LEU A 51 6.977 5.339 2.378 1.00 0.00 H new ATOM 778 N THR A 52 8.971 6.725 -1.648 1.00 0.00 N ATOM 779 CA THR A 52 9.624 7.213 -2.841 1.00 0.00 C ATOM 780 C THR A 52 9.400 6.230 -3.937 1.00 0.00 C ATOM 781 O THR A 52 8.703 5.242 -3.758 1.00 0.00 O ATOM 782 CB THR A 52 11.138 7.448 -2.568 1.00 0.00 C ATOM 783 OG1 THR A 52 11.793 7.820 -3.769 1.00 0.00 O ATOM 784 CG2 THR A 52 11.811 6.177 -2.015 1.00 0.00 C ATOM 0 H THR A 52 9.606 6.272 -0.991 1.00 0.00 H new ATOM 0 HA THR A 52 9.204 8.173 -3.141 1.00 0.00 H new ATOM 0 HB THR A 52 11.221 8.244 -1.828 1.00 0.00 H new ATOM 0 HG1 THR A 52 12.745 7.968 -3.590 1.00 0.00 H new ATOM 0 HG21 THR A 52 12.868 6.374 -1.835 1.00 0.00 H new ATOM 0 HG22 THR A 52 11.331 5.889 -1.080 1.00 0.00 H new ATOM 0 HG23 THR A 52 11.711 5.368 -2.739 1.00 0.00 H new ATOM 792 N GLU A 53 9.981 6.531 -5.073 1.00 0.00 N ATOM 793 CA GLU A 53 9.835 5.705 -6.250 1.00 0.00 C ATOM 794 C GLU A 53 10.391 4.302 -6.004 1.00 0.00 C ATOM 795 O GLU A 53 9.684 3.331 -6.159 1.00 0.00 O ATOM 796 CB GLU A 53 10.553 6.365 -7.449 1.00 0.00 C ATOM 797 CG GLU A 53 9.941 7.766 -7.752 1.00 0.00 C ATOM 798 CD GLU A 53 10.645 8.400 -8.960 1.00 0.00 C ATOM 799 OE1 GLU A 53 11.858 8.291 -9.033 1.00 0.00 O ATOM 800 OE2 GLU A 53 9.962 8.974 -9.796 1.00 0.00 O ATOM 0 H GLU A 53 10.568 7.354 -5.209 1.00 0.00 H new ATOM 0 HA GLU A 53 8.773 5.612 -6.478 1.00 0.00 H new ATOM 0 HB2 GLU A 53 11.616 6.466 -7.232 1.00 0.00 H new ATOM 0 HB3 GLU A 53 10.466 5.726 -8.328 1.00 0.00 H new ATOM 0 HG2 GLU A 53 8.874 7.670 -7.953 1.00 0.00 H new ATOM 0 HG3 GLU A 53 10.044 8.413 -6.881 1.00 0.00 H new ATOM 807 N HIS A 54 11.682 4.211 -5.690 1.00 0.00 N ATOM 808 CA HIS A 54 12.324 2.879 -5.552 1.00 0.00 C ATOM 809 C HIS A 54 11.544 2.024 -4.544 1.00 0.00 C ATOM 810 O HIS A 54 11.164 0.903 -4.871 1.00 0.00 O ATOM 811 CB HIS A 54 13.799 3.056 -5.094 1.00 0.00 C ATOM 812 CG HIS A 54 14.494 1.713 -5.010 1.00 0.00 C ATOM 813 ND1 HIS A 54 14.949 1.044 -6.134 1.00 0.00 N ATOM 814 CD2 HIS A 54 14.771 0.887 -3.947 1.00 0.00 C ATOM 815 CE1 HIS A 54 15.467 -0.129 -5.732 1.00 0.00 C ATOM 816 NE2 HIS A 54 15.383 -0.276 -4.404 1.00 0.00 N ATOM 0 H HIS A 54 12.298 5.008 -5.528 1.00 0.00 H new ATOM 0 HA HIS A 54 12.315 2.370 -6.516 1.00 0.00 H new ATOM 0 HB2 HIS A 54 14.328 3.703 -5.794 1.00 0.00 H new ATOM 0 HB3 HIS A 54 13.827 3.548 -4.122 1.00 0.00 H new ATOM 0 HD2 HIS A 54 14.548 1.107 -2.914 1.00 0.00 H new ATOM 0 HE1 HIS A 54 15.898 -0.862 -6.398 1.00 0.00 H new ATOM 0 HE2 HIS A 54 15.700 -1.070 -3.847 1.00 0.00 H new ATOM 824 N GLU A 55 11.264 2.551 -3.348 1.00 0.00 N ATOM 825 CA GLU A 55 10.494 1.801 -2.345 1.00 0.00 C ATOM 826 C GLU A 55 9.102 1.452 -2.906 1.00 0.00 C ATOM 827 O GLU A 55 8.694 0.308 -2.860 1.00 0.00 O ATOM 828 CB GLU A 55 10.356 2.673 -1.065 1.00 0.00 C ATOM 829 CG GLU A 55 11.756 2.953 -0.441 1.00 0.00 C ATOM 830 CD GLU A 55 11.642 3.836 0.816 1.00 0.00 C ATOM 831 OE1 GLU A 55 10.532 4.197 1.188 1.00 0.00 O ATOM 832 OE2 GLU A 55 12.675 4.135 1.392 1.00 0.00 O ATOM 0 H GLU A 55 11.554 3.483 -3.051 1.00 0.00 H new ATOM 0 HA GLU A 55 11.009 0.872 -2.100 1.00 0.00 H new ATOM 0 HB2 GLU A 55 9.866 3.615 -1.311 1.00 0.00 H new ATOM 0 HB3 GLU A 55 9.723 2.165 -0.338 1.00 0.00 H new ATOM 0 HG2 GLU A 55 12.237 2.009 -0.183 1.00 0.00 H new ATOM 0 HG3 GLU A 55 12.393 3.444 -1.177 1.00 0.00 H new ATOM 839 N HIS A 56 8.395 2.452 -3.444 1.00 0.00 N ATOM 840 CA HIS A 56 7.052 2.238 -4.012 1.00 0.00 C ATOM 841 C HIS A 56 7.068 1.211 -5.171 1.00 0.00 C ATOM 842 O HIS A 56 6.291 0.259 -5.154 1.00 0.00 O ATOM 843 CB HIS A 56 6.484 3.601 -4.497 1.00 0.00 C ATOM 844 CG HIS A 56 5.116 3.421 -5.091 1.00 0.00 C ATOM 845 ND1 HIS A 56 4.939 3.265 -6.452 1.00 0.00 N ATOM 846 CD2 HIS A 56 3.881 3.292 -4.526 1.00 0.00 C ATOM 847 CE1 HIS A 56 3.639 3.043 -6.663 1.00 0.00 C ATOM 848 NE2 HIS A 56 2.943 3.049 -5.516 1.00 0.00 N ATOM 0 H HIS A 56 8.726 3.415 -3.500 1.00 0.00 H new ATOM 0 HA HIS A 56 6.411 1.824 -3.234 1.00 0.00 H new ATOM 0 HB2 HIS A 56 6.435 4.299 -3.661 1.00 0.00 H new ATOM 0 HB3 HIS A 56 7.154 4.038 -5.238 1.00 0.00 H new ATOM 0 HD2 HIS A 56 3.668 3.368 -3.470 1.00 0.00 H new ATOM 0 HE1 HIS A 56 3.202 2.879 -7.637 1.00 0.00 H new ATOM 0 HE2 HIS A 56 1.940 2.906 -5.398 1.00 0.00 H new ATOM 856 N GLN A 57 7.945 1.405 -6.177 1.00 0.00 N ATOM 857 CA GLN A 57 8.022 0.491 -7.328 1.00 0.00 C ATOM 858 C GLN A 57 8.436 -0.924 -6.887 1.00 0.00 C ATOM 859 O GLN A 57 7.984 -1.909 -7.473 1.00 0.00 O ATOM 860 CB GLN A 57 9.017 1.082 -8.392 1.00 0.00 C ATOM 861 CG GLN A 57 8.282 1.984 -9.441 1.00 0.00 C ATOM 862 CD GLN A 57 7.332 3.015 -8.812 1.00 0.00 C ATOM 863 OE1 GLN A 57 6.266 3.290 -9.364 1.00 0.00 O ATOM 864 NE2 GLN A 57 7.659 3.600 -7.709 1.00 0.00 N ATOM 0 H GLN A 57 8.605 2.182 -6.213 1.00 0.00 H new ATOM 0 HA GLN A 57 7.036 0.401 -7.783 1.00 0.00 H new ATOM 0 HB2 GLN A 57 9.785 1.666 -7.886 1.00 0.00 H new ATOM 0 HB3 GLN A 57 9.525 0.266 -8.907 1.00 0.00 H new ATOM 0 HG2 GLN A 57 9.026 2.508 -10.041 1.00 0.00 H new ATOM 0 HG3 GLN A 57 7.715 1.348 -10.120 1.00 0.00 H new ATOM 0 HE21 GLN A 57 8.542 3.371 -7.253 1.00 0.00 H new ATOM 0 HE22 GLN A 57 7.034 4.291 -7.293 1.00 0.00 H new ATOM 873 N GLN A 58 9.297 -1.023 -5.858 1.00 0.00 N ATOM 874 CA GLN A 58 9.752 -2.340 -5.353 1.00 0.00 C ATOM 875 C GLN A 58 8.540 -3.111 -4.797 1.00 0.00 C ATOM 876 O GLN A 58 8.289 -4.246 -5.211 1.00 0.00 O ATOM 877 CB GLN A 58 10.851 -2.106 -4.249 1.00 0.00 C ATOM 878 CG GLN A 58 12.268 -1.869 -4.888 1.00 0.00 C ATOM 879 CD GLN A 58 12.833 -3.185 -5.447 1.00 0.00 C ATOM 880 OE1 GLN A 58 12.934 -4.168 -4.717 1.00 0.00 O ATOM 881 NE2 GLN A 58 13.203 -3.264 -6.698 1.00 0.00 N ATOM 0 H GLN A 58 9.689 -0.222 -5.363 1.00 0.00 H new ATOM 0 HA GLN A 58 10.192 -2.935 -6.153 1.00 0.00 H new ATOM 0 HB2 GLN A 58 10.577 -1.245 -3.638 1.00 0.00 H new ATOM 0 HB3 GLN A 58 10.890 -2.969 -3.584 1.00 0.00 H new ATOM 0 HG2 GLN A 58 12.195 -1.130 -5.686 1.00 0.00 H new ATOM 0 HG3 GLN A 58 12.948 -1.463 -4.139 1.00 0.00 H new ATOM 0 HE21 GLN A 58 13.120 -2.450 -7.307 1.00 0.00 H new ATOM 0 HE22 GLN A 58 13.574 -4.140 -7.066 1.00 0.00 H new ATOM 890 N MET A 59 7.788 -2.499 -3.853 1.00 0.00 N ATOM 891 CA MET A 59 6.612 -3.154 -3.268 1.00 0.00 C ATOM 892 C MET A 59 5.591 -3.422 -4.353 1.00 0.00 C ATOM 893 O MET A 59 4.908 -4.448 -4.329 1.00 0.00 O ATOM 894 CB MET A 59 6.009 -2.240 -2.172 1.00 0.00 C ATOM 895 CG MET A 59 7.094 -1.887 -1.130 1.00 0.00 C ATOM 896 SD MET A 59 7.549 -3.362 -0.150 1.00 0.00 S ATOM 897 CE MET A 59 9.214 -3.674 -0.810 1.00 0.00 C ATOM 0 H MET A 59 7.977 -1.565 -3.489 1.00 0.00 H new ATOM 0 HA MET A 59 6.902 -4.103 -2.817 1.00 0.00 H new ATOM 0 HB2 MET A 59 5.614 -1.329 -2.622 1.00 0.00 H new ATOM 0 HB3 MET A 59 5.174 -2.743 -1.685 1.00 0.00 H new ATOM 0 HG2 MET A 59 7.976 -1.493 -1.635 1.00 0.00 H new ATOM 0 HG3 MET A 59 6.728 -1.102 -0.468 1.00 0.00 H new ATOM 0 HE1 MET A 59 9.607 -4.597 -0.384 1.00 0.00 H new ATOM 0 HE2 MET A 59 9.164 -3.768 -1.895 1.00 0.00 H new ATOM 0 HE3 MET A 59 9.871 -2.845 -0.548 1.00 0.00 H new ATOM 907 N ARG A 60 5.475 -2.479 -5.317 1.00 0.00 N ATOM 908 CA ARG A 60 4.495 -2.674 -6.384 1.00 0.00 C ATOM 909 C ARG A 60 4.814 -3.972 -7.173 1.00 0.00 C ATOM 910 O ARG A 60 3.919 -4.788 -7.412 1.00 0.00 O ATOM 911 CB ARG A 60 4.584 -1.459 -7.336 1.00 0.00 C ATOM 912 CG ARG A 60 3.415 -1.470 -8.343 1.00 0.00 C ATOM 913 CD ARG A 60 3.539 -0.309 -9.339 1.00 0.00 C ATOM 914 NE ARG A 60 4.729 -0.483 -10.189 1.00 0.00 N ATOM 915 CZ ARG A 60 5.078 0.419 -11.130 1.00 0.00 C ATOM 916 NH1 ARG A 60 4.373 1.512 -11.312 1.00 0.00 N ATOM 917 NH2 ARG A 60 6.129 0.204 -11.869 1.00 0.00 N ATOM 0 H ARG A 60 6.023 -1.620 -5.371 1.00 0.00 H new ATOM 0 HA ARG A 60 3.494 -2.763 -5.961 1.00 0.00 H new ATOM 0 HB2 ARG A 60 4.564 -0.535 -6.758 1.00 0.00 H new ATOM 0 HB3 ARG A 60 5.533 -1.479 -7.872 1.00 0.00 H new ATOM 0 HG2 ARG A 60 3.403 -2.417 -8.882 1.00 0.00 H new ATOM 0 HG3 ARG A 60 2.468 -1.396 -7.808 1.00 0.00 H new ATOM 0 HD2 ARG A 60 2.645 -0.258 -9.961 1.00 0.00 H new ATOM 0 HD3 ARG A 60 3.606 0.636 -8.799 1.00 0.00 H new ATOM 0 HE ARG A 60 5.309 -1.313 -10.062 1.00 0.00 H new ATOM 0 HH11 ARG A 60 3.549 1.689 -10.738 1.00 0.00 H new ATOM 0 HH12 ARG A 60 4.650 2.184 -12.027 1.00 0.00 H new ATOM 0 HH21 ARG A 60 6.683 -0.642 -11.735 1.00 0.00 H new ATOM 0 HH22 ARG A 60 6.398 0.882 -12.582 1.00 0.00 H new ATOM 931 N ASP A 61 6.088 -4.145 -7.600 1.00 0.00 N ATOM 932 CA ASP A 61 6.503 -5.330 -8.375 1.00 0.00 C ATOM 933 C ASP A 61 6.274 -6.603 -7.565 1.00 0.00 C ATOM 934 O ASP A 61 5.805 -7.611 -8.082 1.00 0.00 O ATOM 935 CB ASP A 61 8.009 -5.196 -8.747 1.00 0.00 C ATOM 936 CG ASP A 61 8.504 -6.392 -9.580 1.00 0.00 C ATOM 937 OD1 ASP A 61 7.725 -6.912 -10.363 1.00 0.00 O ATOM 938 OD2 ASP A 61 9.654 -6.772 -9.415 1.00 0.00 O ATOM 0 H ASP A 61 6.840 -3.480 -7.420 1.00 0.00 H new ATOM 0 HA ASP A 61 5.906 -5.391 -9.285 1.00 0.00 H new ATOM 0 HB2 ASP A 61 8.164 -4.274 -9.308 1.00 0.00 H new ATOM 0 HB3 ASP A 61 8.602 -5.118 -7.836 1.00 0.00 H new ATOM 943 N ASP A 62 6.587 -6.514 -6.275 1.00 0.00 N ATOM 944 CA ASP A 62 6.396 -7.632 -5.345 1.00 0.00 C ATOM 945 C ASP A 62 4.908 -7.986 -5.302 1.00 0.00 C ATOM 946 O ASP A 62 4.537 -9.144 -5.232 1.00 0.00 O ATOM 947 CB ASP A 62 6.880 -7.231 -3.932 1.00 0.00 C ATOM 948 CG ASP A 62 8.358 -6.824 -3.950 1.00 0.00 C ATOM 949 OD1 ASP A 62 9.120 -7.437 -4.682 1.00 0.00 O ATOM 950 OD2 ASP A 62 8.707 -5.908 -3.222 1.00 0.00 O ATOM 0 H ASP A 62 6.977 -5.675 -5.845 1.00 0.00 H new ATOM 0 HA ASP A 62 6.973 -8.494 -5.681 1.00 0.00 H new ATOM 0 HB2 ASP A 62 6.276 -6.404 -3.559 1.00 0.00 H new ATOM 0 HB3 ASP A 62 6.738 -8.065 -3.245 1.00 0.00 H new ATOM 955 N LEU A 63 4.056 -6.945 -5.312 1.00 0.00 N ATOM 956 CA LEU A 63 2.598 -7.146 -5.246 1.00 0.00 C ATOM 957 C LEU A 63 2.125 -7.950 -6.466 1.00 0.00 C ATOM 958 O LEU A 63 1.396 -8.923 -6.312 1.00 0.00 O ATOM 959 CB LEU A 63 1.852 -5.763 -5.194 1.00 0.00 C ATOM 960 CG LEU A 63 0.528 -5.842 -4.335 1.00 0.00 C ATOM 961 CD1 LEU A 63 -0.440 -6.939 -4.878 1.00 0.00 C ATOM 962 CD2 LEU A 63 0.835 -6.076 -2.798 1.00 0.00 C ATOM 0 H LEU A 63 4.347 -5.969 -5.364 1.00 0.00 H new ATOM 0 HA LEU A 63 2.365 -7.701 -4.337 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.515 -5.008 -4.771 1.00 0.00 H new ATOM 0 HB3 LEU A 63 1.609 -5.443 -6.207 1.00 0.00 H new ATOM 0 HG LEU A 63 0.032 -4.876 -4.429 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -1.340 -6.966 -4.264 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -0.710 -6.708 -5.908 1.00 0.00 H new ATOM 0 HD13 LEU A 63 0.054 -7.910 -4.841 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -0.102 -6.124 -2.243 1.00 0.00 H new ATOM 0 HD22 LEU A 63 1.379 -7.013 -2.674 1.00 0.00 H new ATOM 0 HD23 LEU A 63 1.440 -5.252 -2.418 1.00 0.00 H new ATOM 974 N GLU A 64 2.543 -7.536 -7.685 1.00 0.00 N ATOM 975 CA GLU A 64 2.136 -8.251 -8.906 1.00 0.00 C ATOM 976 C GLU A 64 2.561 -9.739 -8.803 1.00 0.00 C ATOM 977 O GLU A 64 1.783 -10.643 -9.098 1.00 0.00 O ATOM 978 CB GLU A 64 2.808 -7.562 -10.126 1.00 0.00 C ATOM 979 CG GLU A 64 2.308 -8.173 -11.466 1.00 0.00 C ATOM 980 CD GLU A 64 2.954 -7.485 -12.676 1.00 0.00 C ATOM 981 OE1 GLU A 64 3.500 -6.401 -12.517 1.00 0.00 O ATOM 982 OE2 GLU A 64 2.903 -8.063 -13.749 1.00 0.00 O ATOM 0 H GLU A 64 3.147 -6.730 -7.843 1.00 0.00 H new ATOM 0 HA GLU A 64 1.053 -8.218 -9.028 1.00 0.00 H new ATOM 0 HB2 GLU A 64 2.592 -6.494 -10.108 1.00 0.00 H new ATOM 0 HB3 GLU A 64 3.890 -7.669 -10.056 1.00 0.00 H new ATOM 0 HG2 GLU A 64 2.536 -9.239 -11.488 1.00 0.00 H new ATOM 0 HG3 GLU A 64 1.224 -8.077 -11.528 1.00 0.00 H new ATOM 989 N LYS A 65 3.806 -9.973 -8.363 1.00 0.00 N ATOM 990 CA LYS A 65 4.339 -11.344 -8.201 1.00 0.00 C ATOM 991 C LYS A 65 3.453 -12.167 -7.238 1.00 0.00 C ATOM 992 O LYS A 65 3.107 -13.312 -7.535 1.00 0.00 O ATOM 993 CB LYS A 65 5.799 -11.264 -7.650 1.00 0.00 C ATOM 994 CG LYS A 65 6.780 -10.745 -8.743 1.00 0.00 C ATOM 995 CD LYS A 65 8.228 -10.641 -8.173 1.00 0.00 C ATOM 996 CE LYS A 65 9.201 -10.163 -9.274 1.00 0.00 C ATOM 997 NZ LYS A 65 9.175 -11.148 -10.391 1.00 0.00 N ATOM 0 H LYS A 65 4.465 -9.236 -8.112 1.00 0.00 H new ATOM 0 HA LYS A 65 4.338 -11.842 -9.170 1.00 0.00 H new ATOM 0 HB2 LYS A 65 5.829 -10.602 -6.785 1.00 0.00 H new ATOM 0 HB3 LYS A 65 6.117 -12.249 -7.309 1.00 0.00 H new ATOM 0 HG2 LYS A 65 6.768 -11.418 -9.600 1.00 0.00 H new ATOM 0 HG3 LYS A 65 6.452 -9.769 -9.100 1.00 0.00 H new ATOM 0 HD2 LYS A 65 8.247 -9.946 -7.334 1.00 0.00 H new ATOM 0 HD3 LYS A 65 8.547 -11.611 -7.791 1.00 0.00 H new ATOM 0 HE2 LYS A 65 8.910 -9.176 -9.633 1.00 0.00 H new ATOM 0 HE3 LYS A 65 10.211 -10.072 -8.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 10.027 -11.032 -10.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 9.150 -12.113 -10.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 8.330 -10.988 -10.975 1.00 0.00 H new ATOM 1011 N GLU A 66 3.073 -11.558 -6.109 1.00 0.00 N ATOM 1012 CA GLU A 66 2.201 -12.214 -5.115 1.00 0.00 C ATOM 1013 C GLU A 66 0.772 -12.319 -5.666 1.00 0.00 C ATOM 1014 O GLU A 66 0.079 -13.290 -5.378 1.00 0.00 O ATOM 1015 CB GLU A 66 2.222 -11.400 -3.790 1.00 0.00 C ATOM 1016 CG GLU A 66 3.630 -11.478 -3.119 1.00 0.00 C ATOM 1017 CD GLU A 66 3.694 -10.634 -1.834 1.00 0.00 C ATOM 1018 OE1 GLU A 66 2.679 -10.072 -1.440 1.00 0.00 O ATOM 1019 OE2 GLU A 66 4.767 -10.565 -1.263 1.00 0.00 O ATOM 0 H GLU A 66 3.354 -10.610 -5.856 1.00 0.00 H new ATOM 0 HA GLU A 66 2.567 -13.221 -4.913 1.00 0.00 H new ATOM 0 HB2 GLU A 66 1.967 -10.360 -3.992 1.00 0.00 H new ATOM 0 HB3 GLU A 66 1.466 -11.787 -3.107 1.00 0.00 H new ATOM 0 HG2 GLU A 66 3.865 -12.516 -2.885 1.00 0.00 H new ATOM 0 HG3 GLU A 66 4.388 -11.130 -3.821 1.00 0.00 H new ATOM 1026 N ARG A 67 0.320 -11.308 -6.451 1.00 0.00 N ATOM 1027 CA ARG A 67 -1.017 -11.288 -7.004 1.00 0.00 C ATOM 1028 C ARG A 67 -1.318 -12.587 -7.766 1.00 0.00 C ATOM 1029 O ARG A 67 -2.401 -13.148 -7.633 1.00 0.00 O ATOM 1030 CB ARG A 67 -1.164 -10.061 -7.962 1.00 0.00 C ATOM 1031 CG ARG A 67 -2.653 -9.810 -8.294 1.00 0.00 C ATOM 1032 CD ARG A 67 -2.813 -8.644 -9.296 1.00 0.00 C ATOM 1033 NE ARG A 67 -2.282 -7.407 -8.706 1.00 0.00 N ATOM 1034 CZ ARG A 67 -2.254 -6.245 -9.379 1.00 0.00 C ATOM 1035 NH1 ARG A 67 -2.700 -6.169 -10.611 1.00 0.00 N ATOM 1036 NH2 ARG A 67 -1.774 -5.184 -8.798 1.00 0.00 N ATOM 0 H ARG A 67 0.885 -10.498 -6.705 1.00 0.00 H new ATOM 0 HA ARG A 67 -1.731 -11.204 -6.185 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -0.735 -9.174 -7.496 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -0.605 -10.240 -8.881 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -3.093 -10.715 -8.712 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -3.199 -9.584 -7.378 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -2.285 -8.872 -10.222 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -3.864 -8.514 -9.552 1.00 0.00 H new ATOM 0 HE ARG A 67 -1.922 -7.432 -7.752 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -3.074 -6.999 -11.070 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -2.672 -5.280 -11.109 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -1.424 -5.240 -7.842 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -1.748 -4.296 -9.299 1.00 0.00 H new ATOM 1050 N GLU A 68 -0.342 -13.054 -8.563 1.00 0.00 N ATOM 1051 CA GLU A 68 -0.515 -14.301 -9.343 1.00 0.00 C ATOM 1052 C GLU A 68 -0.788 -15.479 -8.390 1.00 0.00 C ATOM 1053 O GLU A 68 -1.876 -16.057 -8.397 1.00 0.00 O ATOM 1054 CB GLU A 68 0.775 -14.579 -10.158 1.00 0.00 C ATOM 1055 CG GLU A 68 1.038 -13.430 -11.171 1.00 0.00 C ATOM 1056 CD GLU A 68 2.314 -13.682 -11.993 1.00 0.00 C ATOM 1057 OE1 GLU A 68 2.925 -14.733 -11.837 1.00 0.00 O ATOM 1058 OE2 GLU A 68 2.660 -12.813 -12.776 1.00 0.00 O ATOM 0 H GLU A 68 0.562 -12.599 -8.686 1.00 0.00 H new ATOM 0 HA GLU A 68 -1.360 -14.189 -10.022 1.00 0.00 H new ATOM 0 HB2 GLU A 68 1.625 -14.678 -9.482 1.00 0.00 H new ATOM 0 HB3 GLU A 68 0.679 -15.526 -10.690 1.00 0.00 H new ATOM 0 HG2 GLU A 68 0.185 -13.334 -11.842 1.00 0.00 H new ATOM 0 HG3 GLU A 68 1.130 -12.485 -10.635 1.00 0.00 H new