USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 500 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 39 GLN : amide:sc= -0.384 X(o=-0.12,f=-0.085) USER MOD Set 1.2: A 76 LYS NZ :NH3+ -146:sc= 0.267 (180deg=0) USER MOD Single : A 12 SER OG : rot 6:sc= 0.726 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot -56:sc= 1.2 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.367 X(o=-0.37,f=0) USER MOD Single : A 33 GLN : amide:sc= -1.47! C(o=-1.5!,f=-7.6!) USER MOD Single : A 37 CYS SG : rot 82:sc= 0.225 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 MET CE :methyl -179:sc= -1.6 (180deg=-1.6) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 CYS SG : rot 180:sc= 0 USER MOD Single : A 63 THR OG1 : rot 98:sc= 0.0665 USER MOD Single : A 64 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.135) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 68 TYR OH : rot 30:sc= 0 USER MOD Single : A 69 MET CE :methyl -159:sc= 0 (180deg=-0.146) USER MOD Single : A 74 ASN : amide:sc= -0.0178 X(o=-0.018,f=-0.2) USER MOD Single : A 77 LYS NZ :NH3+ -151:sc= 0.371 (180deg=0.0842) USER MOD Single : A 78 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 118 N SER A 12 -10.517 18.369 -1.202 1.00 0.00 N ATOM 119 CA SER A 12 -9.848 17.569 -0.190 1.00 0.00 C ATOM 120 C SER A 12 -10.858 16.657 0.508 1.00 0.00 C ATOM 121 O SER A 12 -10.484 15.635 1.081 1.00 0.00 O ATOM 122 CB SER A 12 -9.139 18.458 0.834 1.00 0.00 C ATOM 123 OG SER A 12 -9.072 19.816 0.406 1.00 0.00 O ATOM 0 HA SER A 12 -9.094 16.955 -0.682 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.665 18.404 1.787 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.130 18.081 1.005 1.00 0.00 H new ATOM 0 HG SER A 12 -9.577 19.922 -0.427 1.00 0.00 H new ATOM 129 N THR A 13 -12.118 17.059 0.438 1.00 0.00 N ATOM 130 CA THR A 13 -13.185 16.291 1.056 1.00 0.00 C ATOM 131 C THR A 13 -13.162 14.846 0.553 1.00 0.00 C ATOM 132 O THR A 13 -12.973 13.915 1.336 1.00 0.00 O ATOM 133 CB THR A 13 -14.507 17.009 0.779 1.00 0.00 C ATOM 134 OG1 THR A 13 -14.622 17.947 1.845 1.00 0.00 O ATOM 135 CG2 THR A 13 -15.720 16.093 0.957 1.00 0.00 C ATOM 0 H THR A 13 -12.424 17.908 -0.038 1.00 0.00 H new ATOM 0 HA THR A 13 -13.053 16.229 2.136 1.00 0.00 H new ATOM 0 HB THR A 13 -14.498 17.406 -0.236 1.00 0.00 H new ATOM 0 HG1 THR A 13 -15.452 18.458 1.743 1.00 0.00 H new ATOM 0 HG21 THR A 13 -16.632 16.652 0.748 1.00 0.00 H new ATOM 0 HG22 THR A 13 -15.645 15.252 0.268 1.00 0.00 H new ATOM 0 HG23 THR A 13 -15.748 15.722 1.981 1.00 0.00 H new ATOM 143 N ALA A 14 -13.355 14.703 -0.750 1.00 0.00 N ATOM 144 CA ALA A 14 -13.359 13.387 -1.366 1.00 0.00 C ATOM 145 C ALA A 14 -12.236 12.543 -0.761 1.00 0.00 C ATOM 146 O ALA A 14 -12.405 11.344 -0.541 1.00 0.00 O ATOM 147 CB ALA A 14 -13.226 13.534 -2.883 1.00 0.00 C ATOM 0 H ALA A 14 -13.510 15.477 -1.396 1.00 0.00 H new ATOM 0 HA ALA A 14 -14.300 12.873 -1.169 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -13.229 12.547 -3.346 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -14.063 14.117 -3.267 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -12.291 14.043 -3.119 1.00 0.00 H new ATOM 153 N ALA A 15 -11.113 13.200 -0.511 1.00 0.00 N ATOM 154 CA ALA A 15 -9.962 12.525 0.064 1.00 0.00 C ATOM 155 C ALA A 15 -10.304 12.062 1.482 1.00 0.00 C ATOM 156 O ALA A 15 -10.075 10.905 1.833 1.00 0.00 O ATOM 157 CB ALA A 15 -8.752 13.461 0.032 1.00 0.00 C ATOM 0 H ALA A 15 -10.976 14.194 -0.696 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.705 11.641 -0.519 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -7.889 12.954 0.463 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -8.533 13.737 -0.999 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -8.971 14.359 0.609 1.00 0.00 H new ATOM 163 N VAL A 16 -10.846 12.988 2.258 1.00 0.00 N ATOM 164 CA VAL A 16 -11.222 12.689 3.630 1.00 0.00 C ATOM 165 C VAL A 16 -12.079 11.422 3.655 1.00 0.00 C ATOM 166 O VAL A 16 -11.948 10.597 4.558 1.00 0.00 O ATOM 167 CB VAL A 16 -11.921 13.897 4.256 1.00 0.00 C ATOM 168 CG1 VAL A 16 -12.225 13.649 5.735 1.00 0.00 C ATOM 169 CG2 VAL A 16 -11.090 15.168 4.073 1.00 0.00 C ATOM 0 H VAL A 16 -11.034 13.946 1.963 1.00 0.00 H new ATOM 0 HA VAL A 16 -10.337 12.494 4.235 1.00 0.00 H new ATOM 0 HB VAL A 16 -12.869 14.040 3.738 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -12.722 14.523 6.156 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -12.876 12.780 5.832 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -11.294 13.467 6.272 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -11.610 16.011 4.527 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -10.119 15.040 4.552 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -10.948 15.360 3.009 1.00 0.00 H new ATOM 179 N ALA A 17 -12.938 11.308 2.652 1.00 0.00 N ATOM 180 CA ALA A 17 -13.817 10.155 2.548 1.00 0.00 C ATOM 181 C ALA A 17 -13.022 8.959 2.020 1.00 0.00 C ATOM 182 O ALA A 17 -12.942 7.924 2.679 1.00 0.00 O ATOM 183 CB ALA A 17 -15.010 10.502 1.655 1.00 0.00 C ATOM 0 H ALA A 17 -13.044 11.994 1.905 1.00 0.00 H new ATOM 0 HA ALA A 17 -14.211 9.883 3.527 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -15.669 9.638 1.577 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -15.558 11.338 2.089 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -14.654 10.777 0.662 1.00 0.00 H new ATOM 189 N VAL A 18 -12.455 9.142 0.837 1.00 0.00 N ATOM 190 CA VAL A 18 -11.669 8.091 0.214 1.00 0.00 C ATOM 191 C VAL A 18 -10.684 7.521 1.237 1.00 0.00 C ATOM 192 O VAL A 18 -10.451 6.314 1.275 1.00 0.00 O ATOM 193 CB VAL A 18 -10.982 8.626 -1.044 1.00 0.00 C ATOM 194 CG1 VAL A 18 -9.543 9.052 -0.744 1.00 0.00 C ATOM 195 CG2 VAL A 18 -11.025 7.596 -2.174 1.00 0.00 C ATOM 0 H VAL A 18 -12.524 10.002 0.293 1.00 0.00 H new ATOM 0 HA VAL A 18 -12.313 7.273 -0.107 1.00 0.00 H new ATOM 0 HB VAL A 18 -11.530 9.508 -1.375 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -9.078 9.428 -1.655 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -9.546 9.836 0.013 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -8.979 8.195 -0.376 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -10.530 8.002 -3.056 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -10.514 6.687 -1.857 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -12.062 7.364 -2.415 1.00 0.00 H new ATOM 205 N LEU A 19 -10.132 8.418 2.041 1.00 0.00 N ATOM 206 CA LEU A 19 -9.177 8.020 3.062 1.00 0.00 C ATOM 207 C LEU A 19 -9.898 7.207 4.139 1.00 0.00 C ATOM 208 O LEU A 19 -9.447 6.125 4.511 1.00 0.00 O ATOM 209 CB LEU A 19 -8.435 9.242 3.607 1.00 0.00 C ATOM 210 CG LEU A 19 -7.457 9.917 2.643 1.00 0.00 C ATOM 211 CD1 LEU A 19 -6.874 11.192 3.257 1.00 0.00 C ATOM 212 CD2 LEU A 19 -6.363 8.943 2.199 1.00 0.00 C ATOM 0 H LEU A 19 -10.328 9.418 2.006 1.00 0.00 H new ATOM 0 HA LEU A 19 -8.409 7.374 2.635 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -9.173 9.980 3.921 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.886 8.941 4.499 1.00 0.00 H new ATOM 0 HG LEU A 19 -8.007 10.212 1.750 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.182 11.652 2.552 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.681 11.890 3.481 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.343 10.943 4.176 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.682 9.448 1.515 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.809 8.595 3.071 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.818 8.090 1.695 1.00 0.00 H new ATOM 224 N LYS A 20 -11.006 7.760 4.610 1.00 0.00 N ATOM 225 CA LYS A 20 -11.793 7.100 5.638 1.00 0.00 C ATOM 226 C LYS A 20 -12.094 5.665 5.201 1.00 0.00 C ATOM 227 O LYS A 20 -11.870 4.722 5.958 1.00 0.00 O ATOM 228 CB LYS A 20 -13.044 7.919 5.962 1.00 0.00 C ATOM 229 CG LYS A 20 -13.327 7.916 7.466 1.00 0.00 C ATOM 230 CD LYS A 20 -13.044 9.288 8.081 1.00 0.00 C ATOM 231 CE LYS A 20 -12.373 9.148 9.448 1.00 0.00 C ATOM 232 NZ LYS A 20 -11.513 10.321 9.726 1.00 0.00 N ATOM 0 H LYS A 20 -11.377 8.658 4.299 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.230 7.039 6.569 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -12.912 8.944 5.615 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -13.900 7.509 5.426 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.367 7.642 7.643 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -12.711 7.161 7.954 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.402 9.864 7.414 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.976 9.843 8.185 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -13.132 9.054 10.224 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.775 8.237 9.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -11.065 10.210 10.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -10.777 10.393 8.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -12.092 11.185 9.721 1.00 0.00 H new ATOM 246 N ARG A 21 -12.596 5.545 3.981 1.00 0.00 N ATOM 247 CA ARG A 21 -12.930 4.241 3.434 1.00 0.00 C ATOM 248 C ARG A 21 -11.688 3.349 3.394 1.00 0.00 C ATOM 249 O ARG A 21 -11.694 2.246 3.939 1.00 0.00 O ATOM 250 CB ARG A 21 -13.505 4.367 2.021 1.00 0.00 C ATOM 251 CG ARG A 21 -15.008 4.647 2.064 1.00 0.00 C ATOM 252 CD ARG A 21 -15.783 3.413 2.531 1.00 0.00 C ATOM 253 NE ARG A 21 -17.059 3.824 3.158 1.00 0.00 N ATOM 254 CZ ARG A 21 -18.156 4.168 2.471 1.00 0.00 C ATOM 255 NH1 ARG A 21 -18.140 4.154 1.131 1.00 0.00 N ATOM 256 NH2 ARG A 21 -19.270 4.528 3.123 1.00 0.00 N ATOM 0 H ARG A 21 -12.780 6.330 3.356 1.00 0.00 H new ATOM 0 HA ARG A 21 -13.683 3.792 4.082 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -12.997 5.171 1.488 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -13.318 3.448 1.465 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -15.207 5.482 2.736 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -15.354 4.945 1.074 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -15.980 2.755 1.685 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -15.184 2.846 3.244 1.00 0.00 H new ATOM 0 HE ARG A 21 -17.106 3.847 4.177 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -17.292 3.881 0.634 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -18.976 4.416 0.608 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -19.283 4.540 4.143 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -20.105 4.790 2.599 1.00 0.00 H new ATOM 270 N ALA A 22 -10.652 3.859 2.743 1.00 0.00 N ATOM 271 CA ALA A 22 -9.406 3.121 2.626 1.00 0.00 C ATOM 272 C ALA A 22 -9.103 2.425 3.954 1.00 0.00 C ATOM 273 O ALA A 22 -8.997 1.200 4.006 1.00 0.00 O ATOM 274 CB ALA A 22 -8.288 4.074 2.199 1.00 0.00 C ATOM 0 H ALA A 22 -10.650 4.774 2.292 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.487 2.349 1.861 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -7.353 3.521 2.111 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.538 4.520 1.236 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.176 4.861 2.945 1.00 0.00 H new ATOM 280 N VAL A 23 -8.971 3.235 4.994 1.00 0.00 N ATOM 281 CA VAL A 23 -8.682 2.712 6.318 1.00 0.00 C ATOM 282 C VAL A 23 -9.515 1.450 6.556 1.00 0.00 C ATOM 283 O VAL A 23 -8.979 0.413 6.943 1.00 0.00 O ATOM 284 CB VAL A 23 -8.923 3.794 7.372 1.00 0.00 C ATOM 285 CG1 VAL A 23 -8.887 3.203 8.783 1.00 0.00 C ATOM 286 CG2 VAL A 23 -7.912 4.933 7.229 1.00 0.00 C ATOM 0 H VAL A 23 -9.059 4.250 4.946 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.632 2.429 6.396 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.918 4.207 7.207 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.061 3.993 9.513 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.662 2.443 8.879 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -7.912 2.751 8.963 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -8.105 5.689 7.990 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.903 4.541 7.355 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.007 5.381 6.240 1.00 0.00 H new ATOM 296 N GLU A 24 -10.811 1.580 6.314 1.00 0.00 N ATOM 297 CA GLU A 24 -11.722 0.464 6.497 1.00 0.00 C ATOM 298 C GLU A 24 -11.241 -0.750 5.699 1.00 0.00 C ATOM 299 O GLU A 24 -10.951 -1.799 6.273 1.00 0.00 O ATOM 300 CB GLU A 24 -13.149 0.850 6.100 1.00 0.00 C ATOM 301 CG GLU A 24 -13.622 2.076 6.882 1.00 0.00 C ATOM 302 CD GLU A 24 -15.138 2.248 6.767 1.00 0.00 C ATOM 303 OE1 GLU A 24 -15.615 2.319 5.614 1.00 0.00 O ATOM 304 OE2 GLU A 24 -15.786 2.305 7.835 1.00 0.00 O ATOM 0 H GLU A 24 -11.252 2.442 5.993 1.00 0.00 H new ATOM 0 HA GLU A 24 -11.733 0.199 7.554 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -13.189 1.058 5.031 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -13.822 0.013 6.287 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -13.343 1.973 7.931 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -13.122 2.968 6.505 1.00 0.00 H new ATOM 311 N LEU A 25 -11.172 -0.568 4.389 1.00 0.00 N ATOM 312 CA LEU A 25 -10.731 -1.635 3.507 1.00 0.00 C ATOM 313 C LEU A 25 -9.427 -2.230 4.045 1.00 0.00 C ATOM 314 O LEU A 25 -9.229 -3.443 4.000 1.00 0.00 O ATOM 315 CB LEU A 25 -10.628 -1.132 2.066 1.00 0.00 C ATOM 316 CG LEU A 25 -11.949 -0.749 1.394 1.00 0.00 C ATOM 317 CD1 LEU A 25 -11.704 0.131 0.167 1.00 0.00 C ATOM 318 CD2 LEU A 25 -12.772 -1.992 1.053 1.00 0.00 C ATOM 0 H LEU A 25 -11.414 0.303 3.917 1.00 0.00 H new ATOM 0 HA LEU A 25 -11.466 -2.440 3.487 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.970 -0.263 2.051 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -10.148 -1.905 1.466 1.00 0.00 H new ATOM 0 HG LEU A 25 -12.534 -0.161 2.101 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.658 0.389 -0.292 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.189 1.043 0.470 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.090 -0.411 -0.553 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.705 -1.691 0.577 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -12.206 -2.628 0.372 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -12.993 -2.544 1.967 1.00 0.00 H new ATOM 330 N ASP A 26 -8.572 -1.347 4.541 1.00 0.00 N ATOM 331 CA ASP A 26 -7.293 -1.769 5.086 1.00 0.00 C ATOM 332 C ASP A 26 -7.533 -2.657 6.309 1.00 0.00 C ATOM 333 O ASP A 26 -6.744 -3.556 6.592 1.00 0.00 O ATOM 334 CB ASP A 26 -6.461 -0.565 5.532 1.00 0.00 C ATOM 335 CG ASP A 26 -4.999 -0.587 5.080 1.00 0.00 C ATOM 336 OD1 ASP A 26 -4.783 -0.793 3.866 1.00 0.00 O ATOM 337 OD2 ASP A 26 -4.131 -0.397 5.959 1.00 0.00 O ATOM 0 H ASP A 26 -8.740 -0.342 4.577 1.00 0.00 H new ATOM 0 HA ASP A 26 -6.756 -2.310 4.307 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -6.930 0.343 5.152 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.489 -0.506 6.620 1.00 0.00 H new ATOM 342 N ALA A 27 -8.627 -2.373 7.001 1.00 0.00 N ATOM 343 CA ALA A 27 -8.981 -3.135 8.187 1.00 0.00 C ATOM 344 C ALA A 27 -9.826 -4.343 7.778 1.00 0.00 C ATOM 345 O ALA A 27 -9.930 -5.314 8.526 1.00 0.00 O ATOM 346 CB ALA A 27 -9.706 -2.225 9.180 1.00 0.00 C ATOM 0 H ALA A 27 -9.280 -1.626 6.763 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.087 -3.512 8.683 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.972 -2.796 10.070 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -9.052 -1.399 9.461 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -10.611 -1.831 8.718 1.00 0.00 H new ATOM 352 N GLU A 28 -10.409 -4.243 6.592 1.00 0.00 N ATOM 353 CA GLU A 28 -11.242 -5.316 6.075 1.00 0.00 C ATOM 354 C GLU A 28 -10.384 -6.345 5.338 1.00 0.00 C ATOM 355 O GLU A 28 -10.904 -7.328 4.810 1.00 0.00 O ATOM 356 CB GLU A 28 -12.342 -4.766 5.166 1.00 0.00 C ATOM 357 CG GLU A 28 -13.277 -3.832 5.938 1.00 0.00 C ATOM 358 CD GLU A 28 -14.564 -4.555 6.340 1.00 0.00 C ATOM 359 OE1 GLU A 28 -14.517 -5.270 7.365 1.00 0.00 O ATOM 360 OE2 GLU A 28 -15.566 -4.377 5.614 1.00 0.00 O ATOM 0 H GLU A 28 -10.321 -3.436 5.975 1.00 0.00 H new ATOM 0 HA GLU A 28 -11.726 -5.812 6.916 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -11.893 -4.228 4.331 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -12.915 -5.591 4.743 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -12.771 -3.460 6.829 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -13.519 -2.965 5.324 1.00 0.00 H new ATOM 367 N SER A 29 -9.085 -6.085 5.324 1.00 0.00 N ATOM 368 CA SER A 29 -8.150 -6.977 4.659 1.00 0.00 C ATOM 369 C SER A 29 -8.170 -6.726 3.150 1.00 0.00 C ATOM 370 O SER A 29 -7.456 -7.388 2.398 1.00 0.00 O ATOM 371 CB SER A 29 -8.479 -8.442 4.958 1.00 0.00 C ATOM 372 OG SER A 29 -9.300 -9.021 3.948 1.00 0.00 O ATOM 0 H SER A 29 -8.658 -5.269 5.763 1.00 0.00 H new ATOM 0 HA SER A 29 -7.150 -6.772 5.042 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.553 -9.011 5.043 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.986 -8.511 5.921 1.00 0.00 H new ATOM 0 HG SER A 29 -10.115 -8.486 3.842 1.00 0.00 H new ATOM 378 N ARG A 30 -8.996 -5.769 2.753 1.00 0.00 N ATOM 379 CA ARG A 30 -9.118 -5.423 1.347 1.00 0.00 C ATOM 380 C ARG A 30 -8.059 -4.388 0.961 1.00 0.00 C ATOM 381 O ARG A 30 -8.390 -3.308 0.473 1.00 0.00 O ATOM 382 CB ARG A 30 -10.507 -4.861 1.037 1.00 0.00 C ATOM 383 CG ARG A 30 -11.602 -5.755 1.622 1.00 0.00 C ATOM 384 CD ARG A 30 -12.976 -5.091 1.497 1.00 0.00 C ATOM 385 NE ARG A 30 -14.008 -6.114 1.214 1.00 0.00 N ATOM 386 CZ ARG A 30 -14.242 -6.628 -0.001 1.00 0.00 C ATOM 387 NH1 ARG A 30 -13.519 -6.219 -1.052 1.00 0.00 N ATOM 388 NH2 ARG A 30 -15.199 -7.552 -0.164 1.00 0.00 N ATOM 0 H ARG A 30 -9.587 -5.223 3.380 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.969 -6.334 0.767 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.596 -3.855 1.447 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -10.638 -4.778 -0.042 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -11.609 -6.714 1.104 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -11.387 -5.961 2.671 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.219 -4.563 2.419 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -12.959 -4.349 0.699 1.00 0.00 H new ATOM 0 HE ARG A 30 -14.576 -6.448 1.992 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -12.790 -5.516 -0.927 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -13.697 -6.610 -1.977 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -15.749 -7.864 0.637 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -15.378 -7.944 -1.089 1.00 0.00 H new ATOM 402 N TYR A 31 -6.807 -4.753 1.195 1.00 0.00 N ATOM 403 CA TYR A 31 -5.698 -3.870 0.878 1.00 0.00 C ATOM 404 C TYR A 31 -5.725 -3.462 -0.596 1.00 0.00 C ATOM 405 O TYR A 31 -5.304 -2.361 -0.948 1.00 0.00 O ATOM 406 CB TYR A 31 -4.426 -4.676 1.149 1.00 0.00 C ATOM 407 CG TYR A 31 -4.228 -5.051 2.619 1.00 0.00 C ATOM 408 CD1 TYR A 31 -4.198 -4.066 3.585 1.00 0.00 C ATOM 409 CD2 TYR A 31 -4.081 -6.375 2.979 1.00 0.00 C ATOM 410 CE1 TYR A 31 -4.012 -4.419 4.968 1.00 0.00 C ATOM 411 CE2 TYR A 31 -3.895 -6.729 4.363 1.00 0.00 C ATOM 412 CZ TYR A 31 -3.869 -5.733 5.289 1.00 0.00 C ATOM 413 OH TYR A 31 -3.694 -6.067 6.596 1.00 0.00 O ATOM 0 H TYR A 31 -6.536 -5.649 1.601 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.751 -2.959 1.474 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.452 -5.588 0.552 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.564 -4.099 0.813 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.314 -3.030 3.303 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.105 -7.146 2.223 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.987 -3.658 5.734 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.779 -7.761 4.658 1.00 0.00 H new ATOM 0 HH TYR A 31 -3.607 -7.040 6.676 1.00 0.00 H new ATOM 423 N GLN A 32 -6.225 -4.373 -1.419 1.00 0.00 N ATOM 424 CA GLN A 32 -6.312 -4.122 -2.848 1.00 0.00 C ATOM 425 C GLN A 32 -7.286 -2.975 -3.127 1.00 0.00 C ATOM 426 O GLN A 32 -7.259 -2.382 -4.204 1.00 0.00 O ATOM 427 CB GLN A 32 -6.726 -5.387 -3.602 1.00 0.00 C ATOM 428 CG GLN A 32 -5.685 -5.759 -4.660 1.00 0.00 C ATOM 429 CD GLN A 32 -6.020 -5.118 -6.008 1.00 0.00 C ATOM 430 OE1 GLN A 32 -6.751 -5.664 -6.819 1.00 0.00 O ATOM 431 NE2 GLN A 32 -5.448 -3.934 -6.202 1.00 0.00 N ATOM 0 H GLN A 32 -6.574 -5.285 -1.124 1.00 0.00 H new ATOM 0 HA GLN A 32 -5.325 -3.831 -3.207 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -6.846 -6.211 -2.899 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -7.694 -5.231 -4.078 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.697 -5.433 -4.334 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.643 -6.843 -4.769 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.847 -3.534 -5.482 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -5.610 -3.426 -7.071 1.00 0.00 H new ATOM 440 N GLN A 33 -8.122 -2.696 -2.137 1.00 0.00 N ATOM 441 CA GLN A 33 -9.101 -1.631 -2.262 1.00 0.00 C ATOM 442 C GLN A 33 -8.681 -0.422 -1.425 1.00 0.00 C ATOM 443 O GLN A 33 -8.942 0.720 -1.801 1.00 0.00 O ATOM 444 CB GLN A 33 -10.495 -2.118 -1.861 1.00 0.00 C ATOM 445 CG GLN A 33 -10.948 -3.277 -2.750 1.00 0.00 C ATOM 446 CD GLN A 33 -12.471 -3.289 -2.902 1.00 0.00 C ATOM 447 OE1 GLN A 33 -13.176 -4.073 -2.289 1.00 0.00 O ATOM 448 NE2 GLN A 33 -12.936 -2.378 -3.752 1.00 0.00 N ATOM 0 H GLN A 33 -8.141 -3.190 -1.245 1.00 0.00 H new ATOM 0 HA GLN A 33 -9.145 -1.326 -3.308 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -10.487 -2.436 -0.819 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -11.207 -1.296 -1.938 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -10.482 -3.191 -3.731 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -10.614 -4.222 -2.320 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -12.290 -1.752 -4.233 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -13.939 -2.305 -3.923 1.00 0.00 H new ATOM 457 N ALA A 34 -8.035 -0.713 -0.305 1.00 0.00 N ATOM 458 CA ALA A 34 -7.576 0.336 0.589 1.00 0.00 C ATOM 459 C ALA A 34 -6.406 1.078 -0.061 1.00 0.00 C ATOM 460 O ALA A 34 -6.100 2.209 0.312 1.00 0.00 O ATOM 461 CB ALA A 34 -7.201 -0.273 1.941 1.00 0.00 C ATOM 0 H ALA A 34 -7.819 -1.661 0.004 1.00 0.00 H new ATOM 0 HA ALA A 34 -8.369 1.062 0.768 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.857 0.514 2.612 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -8.073 -0.763 2.374 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.405 -1.005 1.802 1.00 0.00 H new ATOM 467 N LEU A 35 -5.784 0.410 -1.022 1.00 0.00 N ATOM 468 CA LEU A 35 -4.655 0.992 -1.727 1.00 0.00 C ATOM 469 C LEU A 35 -5.152 2.119 -2.635 1.00 0.00 C ATOM 470 O LEU A 35 -4.771 3.275 -2.460 1.00 0.00 O ATOM 471 CB LEU A 35 -3.869 -0.092 -2.467 1.00 0.00 C ATOM 472 CG LEU A 35 -2.534 0.343 -3.074 1.00 0.00 C ATOM 473 CD1 LEU A 35 -2.745 1.051 -4.414 1.00 0.00 C ATOM 474 CD2 LEU A 35 -1.739 1.205 -2.090 1.00 0.00 C ATOM 0 H LEU A 35 -6.041 -0.528 -1.329 1.00 0.00 H new ATOM 0 HA LEU A 35 -3.953 1.437 -1.021 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -3.680 -0.912 -1.775 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -4.497 -0.487 -3.266 1.00 0.00 H new ATOM 0 HG LEU A 35 -1.942 -0.551 -3.272 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -1.780 1.350 -4.824 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -3.240 0.373 -5.109 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -3.365 1.935 -4.265 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -0.794 1.501 -2.546 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -2.315 2.096 -1.839 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -1.541 0.633 -1.183 1.00 0.00 H new ATOM 486 N VAL A 36 -5.995 1.742 -3.585 1.00 0.00 N ATOM 487 CA VAL A 36 -6.548 2.706 -4.521 1.00 0.00 C ATOM 488 C VAL A 36 -7.145 3.881 -3.743 1.00 0.00 C ATOM 489 O VAL A 36 -6.874 5.039 -4.057 1.00 0.00 O ATOM 490 CB VAL A 36 -7.562 2.021 -5.440 1.00 0.00 C ATOM 491 CG1 VAL A 36 -7.096 0.613 -5.817 1.00 0.00 C ATOM 492 CG2 VAL A 36 -8.949 1.986 -4.797 1.00 0.00 C ATOM 0 H VAL A 36 -6.309 0.782 -3.727 1.00 0.00 H new ATOM 0 HA VAL A 36 -5.765 3.106 -5.165 1.00 0.00 H new ATOM 0 HB VAL A 36 -7.633 2.607 -6.356 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -7.834 0.148 -6.470 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -6.139 0.673 -6.336 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -6.982 0.013 -4.914 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -9.650 1.494 -5.471 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -8.901 1.435 -3.858 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -9.286 3.004 -4.603 1.00 0.00 H new ATOM 502 N CYS A 37 -7.945 3.541 -2.743 1.00 0.00 N ATOM 503 CA CYS A 37 -8.583 4.553 -1.918 1.00 0.00 C ATOM 504 C CYS A 37 -7.495 5.477 -1.366 1.00 0.00 C ATOM 505 O CYS A 37 -7.566 6.694 -1.532 1.00 0.00 O ATOM 506 CB CYS A 37 -9.421 3.928 -0.802 1.00 0.00 C ATOM 507 SG CYS A 37 -10.723 2.860 -1.521 1.00 0.00 S ATOM 0 H CYS A 37 -8.166 2.579 -2.485 1.00 0.00 H new ATOM 0 HA CYS A 37 -9.280 5.133 -2.523 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -8.782 3.342 -0.141 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -9.875 4.711 -0.195 1.00 0.00 H new ATOM 0 HG CYS A 37 -10.217 1.700 -1.820 1.00 0.00 H new ATOM 513 N TYR A 38 -6.515 4.863 -0.719 1.00 0.00 N ATOM 514 CA TYR A 38 -5.414 5.615 -0.141 1.00 0.00 C ATOM 515 C TYR A 38 -4.754 6.515 -1.189 1.00 0.00 C ATOM 516 O TYR A 38 -4.378 7.647 -0.891 1.00 0.00 O ATOM 517 CB TYR A 38 -4.397 4.576 0.335 1.00 0.00 C ATOM 518 CG TYR A 38 -4.573 4.156 1.795 1.00 0.00 C ATOM 519 CD1 TYR A 38 -4.875 5.103 2.754 1.00 0.00 C ATOM 520 CD2 TYR A 38 -4.431 2.831 2.155 1.00 0.00 C ATOM 521 CE1 TYR A 38 -5.040 4.708 4.128 1.00 0.00 C ATOM 522 CE2 TYR A 38 -4.597 2.436 3.529 1.00 0.00 C ATOM 523 CZ TYR A 38 -4.893 3.394 4.448 1.00 0.00 C ATOM 524 OH TYR A 38 -5.050 3.021 5.747 1.00 0.00 O ATOM 0 H TYR A 38 -6.461 3.854 -0.582 1.00 0.00 H new ATOM 0 HA TYR A 38 -5.769 6.254 0.668 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -4.473 3.692 -0.298 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -3.393 4.978 0.202 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -4.987 6.140 2.473 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -4.195 2.090 1.405 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -5.275 5.438 4.888 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -4.489 1.403 3.824 1.00 0.00 H new ATOM 0 HH TYR A 38 -4.917 2.053 5.828 1.00 0.00 H new ATOM 534 N GLN A 39 -4.634 5.976 -2.393 1.00 0.00 N ATOM 535 CA GLN A 39 -4.026 6.715 -3.486 1.00 0.00 C ATOM 536 C GLN A 39 -4.949 7.848 -3.939 1.00 0.00 C ATOM 537 O GLN A 39 -4.492 8.960 -4.198 1.00 0.00 O ATOM 538 CB GLN A 39 -3.684 5.787 -4.653 1.00 0.00 C ATOM 539 CG GLN A 39 -2.691 4.706 -4.222 1.00 0.00 C ATOM 540 CD GLN A 39 -1.264 5.077 -4.633 1.00 0.00 C ATOM 541 OE1 GLN A 39 -0.938 5.193 -5.802 1.00 0.00 O ATOM 542 NE2 GLN A 39 -0.435 5.255 -3.608 1.00 0.00 N ATOM 0 H GLN A 39 -4.947 5.036 -2.636 1.00 0.00 H new ATOM 0 HA GLN A 39 -3.094 7.153 -3.128 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -4.594 5.320 -5.030 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -3.261 6.368 -5.472 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -2.739 4.573 -3.141 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -2.967 3.753 -4.673 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -0.774 5.142 -2.653 1.00 0.00 H new ATOM 0 HE22 GLN A 39 0.539 5.504 -3.778 1.00 0.00 H new ATOM 551 N GLU A 40 -6.232 7.526 -4.020 1.00 0.00 N ATOM 552 CA GLU A 40 -7.224 8.503 -4.437 1.00 0.00 C ATOM 553 C GLU A 40 -7.148 9.747 -3.550 1.00 0.00 C ATOM 554 O GLU A 40 -7.243 10.871 -4.042 1.00 0.00 O ATOM 555 CB GLU A 40 -8.629 7.900 -4.418 1.00 0.00 C ATOM 556 CG GLU A 40 -8.682 6.605 -5.232 1.00 0.00 C ATOM 557 CD GLU A 40 -9.666 6.731 -6.397 1.00 0.00 C ATOM 558 OE1 GLU A 40 -9.239 7.258 -7.447 1.00 0.00 O ATOM 559 OE2 GLU A 40 -10.823 6.296 -6.212 1.00 0.00 O ATOM 0 H GLU A 40 -6.607 6.603 -3.804 1.00 0.00 H new ATOM 0 HA GLU A 40 -7.006 8.799 -5.463 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -8.928 7.699 -3.389 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -9.342 8.618 -4.823 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.688 6.370 -5.614 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -8.979 5.778 -4.588 1.00 0.00 H new ATOM 566 N GLY A 41 -6.979 9.505 -2.259 1.00 0.00 N ATOM 567 CA GLY A 41 -6.890 10.592 -1.299 1.00 0.00 C ATOM 568 C GLY A 41 -5.553 11.326 -1.424 1.00 0.00 C ATOM 569 O GLY A 41 -5.522 12.549 -1.548 1.00 0.00 O ATOM 0 H GLY A 41 -6.901 8.572 -1.855 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -7.710 11.292 -1.460 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -7.000 10.199 -0.288 1.00 0.00 H new ATOM 573 N ILE A 42 -4.482 10.548 -1.387 1.00 0.00 N ATOM 574 CA ILE A 42 -3.145 11.108 -1.495 1.00 0.00 C ATOM 575 C ILE A 42 -3.096 12.074 -2.680 1.00 0.00 C ATOM 576 O ILE A 42 -2.638 13.208 -2.543 1.00 0.00 O ATOM 577 CB ILE A 42 -2.101 9.993 -1.566 1.00 0.00 C ATOM 578 CG1 ILE A 42 -1.955 9.291 -0.215 1.00 0.00 C ATOM 579 CG2 ILE A 42 -0.763 10.527 -2.082 1.00 0.00 C ATOM 580 CD1 ILE A 42 -1.836 7.776 -0.394 1.00 0.00 C ATOM 0 H ILE A 42 -4.512 9.534 -1.284 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.900 11.685 -0.603 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.447 9.246 -2.281 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -1.074 9.670 0.302 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -2.816 9.520 0.413 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -0.038 9.714 -2.123 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.898 10.943 -3.080 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -0.398 11.305 -1.411 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -1.733 7.301 0.582 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -2.730 7.397 -0.890 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -0.960 7.549 -1.002 1.00 0.00 H new ATOM 592 N ASP A 43 -3.575 11.590 -3.817 1.00 0.00 N ATOM 593 CA ASP A 43 -3.591 12.397 -5.026 1.00 0.00 C ATOM 594 C ASP A 43 -4.373 13.686 -4.763 1.00 0.00 C ATOM 595 O ASP A 43 -3.944 14.768 -5.161 1.00 0.00 O ATOM 596 CB ASP A 43 -4.276 11.654 -6.174 1.00 0.00 C ATOM 597 CG ASP A 43 -3.582 11.780 -7.531 1.00 0.00 C ATOM 598 OD1 ASP A 43 -2.868 12.790 -7.712 1.00 0.00 O ATOM 599 OD2 ASP A 43 -3.781 10.864 -8.358 1.00 0.00 O ATOM 0 H ASP A 43 -3.955 10.650 -3.927 1.00 0.00 H new ATOM 0 HA ASP A 43 -2.559 12.613 -5.301 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -4.343 10.598 -5.914 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -5.297 12.025 -6.269 1.00 0.00 H new ATOM 604 N MET A 44 -5.506 13.527 -4.095 1.00 0.00 N ATOM 605 CA MET A 44 -6.352 14.664 -3.775 1.00 0.00 C ATOM 606 C MET A 44 -5.632 15.636 -2.838 1.00 0.00 C ATOM 607 O MET A 44 -5.643 16.845 -3.063 1.00 0.00 O ATOM 608 CB MET A 44 -7.639 14.173 -3.110 1.00 0.00 C ATOM 609 CG MET A 44 -8.638 13.669 -4.154 1.00 0.00 C ATOM 610 SD MET A 44 -10.228 13.390 -3.393 1.00 0.00 S ATOM 611 CE MET A 44 -10.211 11.608 -3.284 1.00 0.00 C ATOM 0 H MET A 44 -5.858 12.628 -3.767 1.00 0.00 H new ATOM 0 HA MET A 44 -6.589 15.188 -4.701 1.00 0.00 H new ATOM 0 HB2 MET A 44 -7.407 13.373 -2.407 1.00 0.00 H new ATOM 0 HB3 MET A 44 -8.087 14.983 -2.534 1.00 0.00 H new ATOM 0 HG2 MET A 44 -8.734 14.398 -4.959 1.00 0.00 H new ATOM 0 HG3 MET A 44 -8.273 12.745 -4.602 1.00 0.00 H new ATOM 0 HE1 MET A 44 -11.146 11.261 -2.844 1.00 0.00 H new ATOM 0 HE2 MET A 44 -10.100 11.183 -4.282 1.00 0.00 H new ATOM 0 HE3 MET A 44 -9.376 11.290 -2.659 1.00 0.00 H new ATOM 621 N LEU A 45 -5.023 15.071 -1.806 1.00 0.00 N ATOM 622 CA LEU A 45 -4.299 15.872 -0.833 1.00 0.00 C ATOM 623 C LEU A 45 -3.142 16.591 -1.531 1.00 0.00 C ATOM 624 O LEU A 45 -2.979 17.801 -1.383 1.00 0.00 O ATOM 625 CB LEU A 45 -3.862 15.010 0.353 1.00 0.00 C ATOM 626 CG LEU A 45 -4.988 14.405 1.193 1.00 0.00 C ATOM 627 CD1 LEU A 45 -4.599 13.022 1.718 1.00 0.00 C ATOM 628 CD2 LEU A 45 -5.398 15.352 2.323 1.00 0.00 C ATOM 0 H LEU A 45 -5.016 14.068 -1.622 1.00 0.00 H new ATOM 0 HA LEU A 45 -4.948 16.642 -0.415 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.240 14.198 -0.023 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.234 15.617 1.006 1.00 0.00 H new ATOM 0 HG LEU A 45 -5.859 14.272 0.551 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.417 12.615 2.312 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -4.395 12.358 0.878 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.707 13.106 2.339 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -6.200 14.898 2.905 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -4.541 15.539 2.970 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.745 16.294 1.900 1.00 0.00 H new ATOM 640 N LEU A 46 -2.368 15.814 -2.275 1.00 0.00 N ATOM 641 CA LEU A 46 -1.231 16.361 -2.996 1.00 0.00 C ATOM 642 C LEU A 46 -1.611 17.724 -3.580 1.00 0.00 C ATOM 643 O LEU A 46 -0.973 18.732 -3.279 1.00 0.00 O ATOM 644 CB LEU A 46 -0.728 15.363 -4.040 1.00 0.00 C ATOM 645 CG LEU A 46 0.481 14.518 -3.633 1.00 0.00 C ATOM 646 CD1 LEU A 46 1.018 13.720 -4.822 1.00 0.00 C ATOM 647 CD2 LEU A 46 1.564 15.386 -2.989 1.00 0.00 C ATOM 0 H LEU A 46 -2.506 14.810 -2.394 1.00 0.00 H new ATOM 0 HA LEU A 46 -0.394 16.526 -2.318 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -1.547 14.690 -4.295 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -0.473 15.913 -4.946 1.00 0.00 H new ATOM 0 HG LEU A 46 0.157 13.797 -2.882 1.00 0.00 H new ATOM 0 HD11 LEU A 46 1.877 13.128 -4.505 1.00 0.00 H new ATOM 0 HD12 LEU A 46 0.239 13.056 -5.197 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.322 14.406 -5.613 1.00 0.00 H new ATOM 0 HD21 LEU A 46 2.412 14.761 -2.709 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.891 16.145 -3.699 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.161 15.870 -2.100 1.00 0.00 H new ATOM 659 N GLN A 47 -2.647 17.710 -4.405 1.00 0.00 N ATOM 660 CA GLN A 47 -3.119 18.932 -5.035 1.00 0.00 C ATOM 661 C GLN A 47 -3.485 19.969 -3.971 1.00 0.00 C ATOM 662 O GLN A 47 -3.262 21.164 -4.162 1.00 0.00 O ATOM 663 CB GLN A 47 -4.307 18.650 -5.957 1.00 0.00 C ATOM 664 CG GLN A 47 -3.951 17.591 -7.002 1.00 0.00 C ATOM 665 CD GLN A 47 -4.303 18.071 -8.411 1.00 0.00 C ATOM 666 OE1 GLN A 47 -3.531 18.740 -9.078 1.00 0.00 O ATOM 667 NE2 GLN A 47 -5.509 17.693 -8.826 1.00 0.00 N ATOM 0 H GLN A 47 -3.173 16.872 -4.652 1.00 0.00 H new ATOM 0 HA GLN A 47 -2.314 19.337 -5.648 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -5.158 18.311 -5.366 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -4.611 19.570 -6.456 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -2.886 17.364 -6.947 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -4.486 16.666 -6.785 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -6.106 17.133 -8.217 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -5.837 17.963 -9.753 1.00 0.00 H new ATOM 676 N VAL A 48 -4.040 19.476 -2.874 1.00 0.00 N ATOM 677 CA VAL A 48 -4.438 20.345 -1.780 1.00 0.00 C ATOM 678 C VAL A 48 -3.193 20.989 -1.167 1.00 0.00 C ATOM 679 O VAL A 48 -3.025 22.207 -1.229 1.00 0.00 O ATOM 680 CB VAL A 48 -5.267 19.560 -0.762 1.00 0.00 C ATOM 681 CG1 VAL A 48 -5.766 20.472 0.360 1.00 0.00 C ATOM 682 CG2 VAL A 48 -6.432 18.840 -1.443 1.00 0.00 C ATOM 0 H VAL A 48 -4.224 18.485 -2.719 1.00 0.00 H new ATOM 0 HA VAL A 48 -5.075 21.151 -2.145 1.00 0.00 H new ATOM 0 HB VAL A 48 -4.621 18.804 -0.316 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -6.352 19.888 1.070 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -4.914 20.917 0.873 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -6.388 21.261 -0.062 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -7.005 18.289 -0.697 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -7.077 19.571 -1.930 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -6.045 18.145 -2.188 1.00 0.00 H new ATOM 692 N LEU A 49 -2.351 20.144 -0.590 1.00 0.00 N ATOM 693 CA LEU A 49 -1.126 20.616 0.033 1.00 0.00 C ATOM 694 C LEU A 49 -0.434 21.610 -0.902 1.00 0.00 C ATOM 695 O LEU A 49 -0.111 22.726 -0.498 1.00 0.00 O ATOM 696 CB LEU A 49 -0.243 19.435 0.439 1.00 0.00 C ATOM 697 CG LEU A 49 1.085 19.791 1.112 1.00 0.00 C ATOM 698 CD1 LEU A 49 2.223 19.834 0.091 1.00 0.00 C ATOM 699 CD2 LEU A 49 0.968 21.099 1.897 1.00 0.00 C ATOM 0 H LEU A 49 -2.493 19.135 -0.541 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.349 21.150 0.957 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.812 18.798 1.116 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -0.029 18.844 -0.451 1.00 0.00 H new ATOM 0 HG LEU A 49 1.326 19.006 1.829 1.00 0.00 H new ATOM 0 HD11 LEU A 49 3.155 20.089 0.595 1.00 0.00 H new ATOM 0 HD12 LEU A 49 2.323 18.858 -0.384 1.00 0.00 H new ATOM 0 HD13 LEU A 49 2.003 20.586 -0.667 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.925 21.329 2.365 1.00 0.00 H new ATOM 0 HD22 LEU A 49 0.692 21.907 1.219 1.00 0.00 H new ATOM 0 HD23 LEU A 49 0.203 20.994 2.667 1.00 0.00 H new ATOM 835 N ARG A 58 0.201 22.455 5.939 1.00 0.00 N ATOM 836 CA ARG A 58 1.214 21.764 5.159 1.00 0.00 C ATOM 837 C ARG A 58 1.864 20.658 5.994 1.00 0.00 C ATOM 838 O ARG A 58 2.011 19.529 5.528 1.00 0.00 O ATOM 839 CB ARG A 58 2.296 22.733 4.679 1.00 0.00 C ATOM 840 CG ARG A 58 1.765 23.641 3.568 1.00 0.00 C ATOM 841 CD ARG A 58 2.435 25.016 3.616 1.00 0.00 C ATOM 842 NE ARG A 58 3.122 25.288 2.333 1.00 0.00 N ATOM 843 CZ ARG A 58 4.261 24.695 1.950 1.00 0.00 C ATOM 844 NH1 ARG A 58 4.847 23.791 2.748 1.00 0.00 N ATOM 845 NH2 ARG A 58 4.813 25.004 0.769 1.00 0.00 N ATOM 0 HA ARG A 58 0.722 21.327 4.290 1.00 0.00 H new ATOM 0 HB2 ARG A 58 2.642 23.340 5.515 1.00 0.00 H new ATOM 0 HB3 ARG A 58 3.156 22.172 4.315 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.946 23.178 2.598 1.00 0.00 H new ATOM 0 HG3 ARG A 58 0.686 23.755 3.671 1.00 0.00 H new ATOM 0 HD2 ARG A 58 1.689 25.787 3.809 1.00 0.00 H new ATOM 0 HD3 ARG A 58 3.151 25.052 4.437 1.00 0.00 H new ATOM 0 HE ARG A 58 2.702 25.970 1.701 1.00 0.00 H new ATOM 0 HH11 ARG A 58 4.426 23.555 3.646 1.00 0.00 H new ATOM 0 HH12 ARG A 58 5.714 23.339 2.457 1.00 0.00 H new ATOM 0 HH21 ARG A 58 4.366 25.691 0.161 1.00 0.00 H new ATOM 0 HH22 ARG A 58 5.680 24.553 0.478 1.00 0.00 H new ATOM 859 N CYS A 59 2.235 21.021 7.213 1.00 0.00 N ATOM 860 CA CYS A 59 2.865 20.074 8.117 1.00 0.00 C ATOM 861 C CYS A 59 1.954 18.851 8.242 1.00 0.00 C ATOM 862 O CYS A 59 2.400 17.719 8.058 1.00 0.00 O ATOM 863 CB CYS A 59 3.165 20.705 9.478 1.00 0.00 C ATOM 864 SG CYS A 59 4.847 20.237 10.027 1.00 0.00 S ATOM 0 H CYS A 59 2.111 21.958 7.596 1.00 0.00 H new ATOM 0 HA CYS A 59 3.830 19.767 7.713 1.00 0.00 H new ATOM 0 HB2 CYS A 59 3.084 21.790 9.411 1.00 0.00 H new ATOM 0 HB3 CYS A 59 2.429 20.375 10.211 1.00 0.00 H new ATOM 0 HG CYS A 59 5.093 20.780 11.182 1.00 0.00 H new ATOM 870 N VAL A 60 0.695 19.120 8.556 1.00 0.00 N ATOM 871 CA VAL A 60 -0.282 18.056 8.708 1.00 0.00 C ATOM 872 C VAL A 60 -0.469 17.345 7.366 1.00 0.00 C ATOM 873 O VAL A 60 -0.235 16.142 7.259 1.00 0.00 O ATOM 874 CB VAL A 60 -1.587 18.621 9.273 1.00 0.00 C ATOM 875 CG1 VAL A 60 -2.673 17.544 9.324 1.00 0.00 C ATOM 876 CG2 VAL A 60 -1.364 19.241 10.654 1.00 0.00 C ATOM 0 H VAL A 60 0.329 20.060 8.709 1.00 0.00 H new ATOM 0 HA VAL A 60 0.071 17.313 9.423 1.00 0.00 H new ATOM 0 HB VAL A 60 -1.928 19.410 8.603 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -3.590 17.971 9.729 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -2.861 17.169 8.318 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -2.342 16.724 9.961 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -2.307 19.635 11.033 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -0.988 18.480 11.338 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -0.638 20.050 10.577 1.00 0.00 H new ATOM 886 N LEU A 61 -0.890 18.119 6.377 1.00 0.00 N ATOM 887 CA LEU A 61 -1.111 17.579 5.046 1.00 0.00 C ATOM 888 C LEU A 61 0.070 16.686 4.660 1.00 0.00 C ATOM 889 O LEU A 61 -0.088 15.477 4.500 1.00 0.00 O ATOM 890 CB LEU A 61 -1.382 18.706 4.048 1.00 0.00 C ATOM 891 CG LEU A 61 -2.817 19.235 4.007 1.00 0.00 C ATOM 892 CD1 LEU A 61 -2.882 20.591 3.300 1.00 0.00 C ATOM 893 CD2 LEU A 61 -3.761 18.212 3.372 1.00 0.00 C ATOM 0 H LEU A 61 -1.084 19.116 6.470 1.00 0.00 H new ATOM 0 HA LEU A 61 -2.003 16.952 5.033 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -0.716 19.537 4.279 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -1.117 18.353 3.051 1.00 0.00 H new ATOM 0 HG LEU A 61 -3.153 19.390 5.032 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -3.913 20.944 3.285 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -2.260 21.310 3.834 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -2.519 20.486 2.278 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -4.774 18.613 3.355 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -3.437 18.002 2.353 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -3.745 17.291 3.955 1.00 0.00 H new ATOM 905 N ARG A 62 1.227 17.317 4.521 1.00 0.00 N ATOM 906 CA ARG A 62 2.434 16.595 4.157 1.00 0.00 C ATOM 907 C ARG A 62 2.585 15.343 5.023 1.00 0.00 C ATOM 908 O ARG A 62 3.135 14.338 4.575 1.00 0.00 O ATOM 909 CB ARG A 62 3.674 17.476 4.324 1.00 0.00 C ATOM 910 CG ARG A 62 3.805 18.464 3.163 1.00 0.00 C ATOM 911 CD ARG A 62 4.998 19.398 3.371 1.00 0.00 C ATOM 912 NE ARG A 62 5.367 20.041 2.089 1.00 0.00 N ATOM 913 CZ ARG A 62 5.922 19.393 1.056 1.00 0.00 C ATOM 914 NH1 ARG A 62 6.175 18.080 1.147 1.00 0.00 N ATOM 915 NH2 ARG A 62 6.223 20.057 -0.068 1.00 0.00 N ATOM 0 H ARG A 62 1.354 18.320 4.654 1.00 0.00 H new ATOM 0 HA ARG A 62 2.345 16.307 3.109 1.00 0.00 H new ATOM 0 HB2 ARG A 62 3.613 18.022 5.266 1.00 0.00 H new ATOM 0 HB3 ARG A 62 4.565 16.850 4.376 1.00 0.00 H new ATOM 0 HG2 ARG A 62 3.925 17.918 2.227 1.00 0.00 H new ATOM 0 HG3 ARG A 62 2.890 19.050 3.075 1.00 0.00 H new ATOM 0 HD2 ARG A 62 4.750 20.159 4.111 1.00 0.00 H new ATOM 0 HD3 ARG A 62 5.846 18.837 3.763 1.00 0.00 H new ATOM 0 HE ARG A 62 5.187 21.040 1.986 1.00 0.00 H new ATOM 0 HH11 ARG A 62 5.945 17.574 2.002 1.00 0.00 H new ATOM 0 HH12 ARG A 62 6.598 17.586 0.361 1.00 0.00 H new ATOM 0 HH21 ARG A 62 6.030 21.056 -0.137 1.00 0.00 H new ATOM 0 HH22 ARG A 62 6.646 19.563 -0.854 1.00 0.00 H new ATOM 929 N THR A 63 2.088 15.445 6.246 1.00 0.00 N ATOM 930 CA THR A 63 2.161 14.333 7.179 1.00 0.00 C ATOM 931 C THR A 63 1.082 13.297 6.860 1.00 0.00 C ATOM 932 O THR A 63 1.277 12.103 7.082 1.00 0.00 O ATOM 933 CB THR A 63 2.060 14.898 8.597 1.00 0.00 C ATOM 934 OG1 THR A 63 3.416 15.093 8.991 1.00 0.00 O ATOM 935 CG2 THR A 63 1.524 13.874 9.599 1.00 0.00 C ATOM 0 H THR A 63 1.633 16.281 6.613 1.00 0.00 H new ATOM 0 HA THR A 63 3.110 13.805 7.091 1.00 0.00 H new ATOM 0 HB THR A 63 1.412 15.774 8.593 1.00 0.00 H new ATOM 0 HG1 THR A 63 3.665 16.031 8.854 1.00 0.00 H new ATOM 0 HG21 THR A 63 1.472 14.327 10.589 1.00 0.00 H new ATOM 0 HG22 THR A 63 0.528 13.554 9.294 1.00 0.00 H new ATOM 0 HG23 THR A 63 2.189 13.011 9.629 1.00 0.00 H new ATOM 943 N LYS A 64 -0.034 13.792 6.343 1.00 0.00 N ATOM 944 CA LYS A 64 -1.144 12.924 5.991 1.00 0.00 C ATOM 945 C LYS A 64 -0.840 12.227 4.663 1.00 0.00 C ATOM 946 O LYS A 64 -0.883 11.001 4.577 1.00 0.00 O ATOM 947 CB LYS A 64 -2.458 13.708 5.988 1.00 0.00 C ATOM 948 CG LYS A 64 -3.300 13.374 7.221 1.00 0.00 C ATOM 949 CD LYS A 64 -4.751 13.821 7.031 1.00 0.00 C ATOM 950 CE LYS A 64 -5.033 15.109 7.808 1.00 0.00 C ATOM 951 NZ LYS A 64 -5.073 14.838 9.263 1.00 0.00 N ATOM 0 H LYS A 64 -0.192 14.783 6.160 1.00 0.00 H new ATOM 0 HA LYS A 64 -1.268 12.142 6.740 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -2.247 14.777 5.966 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -3.022 13.476 5.085 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -3.268 12.301 7.408 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -2.877 13.863 8.098 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -4.951 13.980 5.971 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -5.425 13.034 7.368 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -4.262 15.848 7.591 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -5.983 15.535 7.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -5.584 15.605 9.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -5.561 13.936 9.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -4.102 14.782 9.633 1.00 0.00 H new ATOM 965 N ILE A 65 -0.540 13.040 3.661 1.00 0.00 N ATOM 966 CA ILE A 65 -0.229 12.517 2.341 1.00 0.00 C ATOM 967 C ILE A 65 0.744 11.345 2.478 1.00 0.00 C ATOM 968 O ILE A 65 0.388 10.201 2.198 1.00 0.00 O ATOM 969 CB ILE A 65 0.279 13.635 1.428 1.00 0.00 C ATOM 970 CG1 ILE A 65 -0.884 14.455 0.866 1.00 0.00 C ATOM 971 CG2 ILE A 65 1.173 13.074 0.320 1.00 0.00 C ATOM 972 CD1 ILE A 65 -0.519 15.939 0.783 1.00 0.00 C ATOM 0 H ILE A 65 -0.506 14.057 3.736 1.00 0.00 H new ATOM 0 HA ILE A 65 -1.129 12.130 1.862 1.00 0.00 H new ATOM 0 HB ILE A 65 0.891 14.312 2.024 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -1.148 14.086 -0.125 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -1.763 14.328 1.499 1.00 0.00 H new ATOM 0 HG21 ILE A 65 1.521 13.889 -0.315 1.00 0.00 H new ATOM 0 HG22 ILE A 65 2.031 12.569 0.765 1.00 0.00 H new ATOM 0 HG23 ILE A 65 0.605 12.363 -0.281 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -1.363 16.499 0.380 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -0.279 16.311 1.779 1.00 0.00 H new ATOM 0 HD13 ILE A 65 0.345 16.065 0.130 1.00 0.00 H new ATOM 984 N SER A 66 1.954 11.669 2.909 1.00 0.00 N ATOM 985 CA SER A 66 2.982 10.657 3.086 1.00 0.00 C ATOM 986 C SER A 66 2.469 9.546 4.004 1.00 0.00 C ATOM 987 O SER A 66 2.672 8.365 3.728 1.00 0.00 O ATOM 988 CB SER A 66 4.263 11.268 3.657 1.00 0.00 C ATOM 989 OG SER A 66 5.371 10.377 3.553 1.00 0.00 O ATOM 0 H SER A 66 2.246 12.618 3.141 1.00 0.00 H new ATOM 0 HA SER A 66 3.217 10.233 2.110 1.00 0.00 H new ATOM 0 HB2 SER A 66 4.491 12.193 3.128 1.00 0.00 H new ATOM 0 HB3 SER A 66 4.105 11.530 4.703 1.00 0.00 H new ATOM 0 HG SER A 66 6.170 10.804 3.927 1.00 0.00 H new ATOM 995 N GLY A 67 1.813 9.964 5.077 1.00 0.00 N ATOM 996 CA GLY A 67 1.269 9.018 6.037 1.00 0.00 C ATOM 997 C GLY A 67 0.355 8.003 5.349 1.00 0.00 C ATOM 998 O GLY A 67 0.166 6.894 5.848 1.00 0.00 O ATOM 0 H GLY A 67 1.646 10.945 5.303 1.00 0.00 H new ATOM 0 HA2 GLY A 67 2.083 8.497 6.541 1.00 0.00 H new ATOM 0 HA3 GLY A 67 0.711 9.554 6.805 1.00 0.00 H new ATOM 1002 N TYR A 68 -0.188 8.417 4.214 1.00 0.00 N ATOM 1003 CA TYR A 68 -1.077 7.557 3.452 1.00 0.00 C ATOM 1004 C TYR A 68 -0.337 6.897 2.287 1.00 0.00 C ATOM 1005 O TYR A 68 -0.856 5.975 1.659 1.00 0.00 O ATOM 1006 CB TYR A 68 -2.171 8.470 2.894 1.00 0.00 C ATOM 1007 CG TYR A 68 -3.122 9.024 3.957 1.00 0.00 C ATOM 1008 CD1 TYR A 68 -3.801 8.160 4.793 1.00 0.00 C ATOM 1009 CD2 TYR A 68 -3.300 10.386 4.081 1.00 0.00 C ATOM 1010 CE1 TYR A 68 -4.695 8.681 5.793 1.00 0.00 C ATOM 1011 CE2 TYR A 68 -4.195 10.908 5.081 1.00 0.00 C ATOM 1012 CZ TYR A 68 -4.849 10.029 5.888 1.00 0.00 C ATOM 1013 OH TYR A 68 -5.694 10.521 6.833 1.00 0.00 O ATOM 0 H TYR A 68 -0.029 9.337 3.803 1.00 0.00 H new ATOM 0 HA TYR A 68 -1.476 6.763 4.083 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -1.702 9.303 2.371 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -2.751 7.916 2.156 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -3.661 7.093 4.696 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -2.768 11.061 3.428 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -5.232 8.016 6.454 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -4.344 11.972 5.188 1.00 0.00 H new ATOM 0 HH TYR A 68 -5.716 9.912 7.601 1.00 0.00 H new ATOM 1023 N MET A 69 0.864 7.394 2.033 1.00 0.00 N ATOM 1024 CA MET A 69 1.681 6.864 0.954 1.00 0.00 C ATOM 1025 C MET A 69 2.458 5.628 1.411 1.00 0.00 C ATOM 1026 O MET A 69 2.460 4.604 0.729 1.00 0.00 O ATOM 1027 CB MET A 69 2.663 7.939 0.482 1.00 0.00 C ATOM 1028 CG MET A 69 1.940 9.035 -0.304 1.00 0.00 C ATOM 1029 SD MET A 69 3.015 9.689 -1.570 1.00 0.00 S ATOM 1030 CE MET A 69 2.644 8.562 -2.904 1.00 0.00 C ATOM 0 H MET A 69 1.292 8.158 2.556 1.00 0.00 H new ATOM 0 HA MET A 69 1.024 6.574 0.134 1.00 0.00 H new ATOM 0 HB2 MET A 69 3.169 8.377 1.342 1.00 0.00 H new ATOM 0 HB3 MET A 69 3.432 7.485 -0.143 1.00 0.00 H new ATOM 0 HG2 MET A 69 1.034 8.632 -0.757 1.00 0.00 H new ATOM 0 HG3 MET A 69 1.631 9.834 0.370 1.00 0.00 H new ATOM 0 HE1 MET A 69 3.460 8.572 -3.627 1.00 0.00 H new ATOM 0 HE2 MET A 69 2.524 7.554 -2.506 1.00 0.00 H new ATOM 0 HE3 MET A 69 1.721 8.870 -3.395 1.00 0.00 H new ATOM 1040 N ASP A 70 3.099 5.764 2.563 1.00 0.00 N ATOM 1041 CA ASP A 70 3.878 4.670 3.119 1.00 0.00 C ATOM 1042 C ASP A 70 3.014 3.409 3.170 1.00 0.00 C ATOM 1043 O ASP A 70 3.432 2.347 2.712 1.00 0.00 O ATOM 1044 CB ASP A 70 4.335 4.989 4.544 1.00 0.00 C ATOM 1045 CG ASP A 70 5.435 4.076 5.090 1.00 0.00 C ATOM 1046 OD1 ASP A 70 5.593 2.975 4.519 1.00 0.00 O ATOM 1047 OD2 ASP A 70 6.092 4.499 6.065 1.00 0.00 O ATOM 0 H ASP A 70 3.095 6.614 3.126 1.00 0.00 H new ATOM 0 HA ASP A 70 4.752 4.521 2.485 1.00 0.00 H new ATOM 0 HB2 ASP A 70 4.691 6.019 4.573 1.00 0.00 H new ATOM 0 HB3 ASP A 70 3.472 4.931 5.208 1.00 0.00 H new ATOM 1052 N ARG A 71 1.824 3.568 3.732 1.00 0.00 N ATOM 1053 CA ARG A 71 0.898 2.454 3.849 1.00 0.00 C ATOM 1054 C ARG A 71 0.506 1.942 2.461 1.00 0.00 C ATOM 1055 O ARG A 71 0.543 0.739 2.206 1.00 0.00 O ATOM 1056 CB ARG A 71 -0.365 2.866 4.608 1.00 0.00 C ATOM 1057 CG ARG A 71 -1.257 1.655 4.887 1.00 0.00 C ATOM 1058 CD ARG A 71 -0.514 0.607 5.719 1.00 0.00 C ATOM 1059 NE ARG A 71 -1.483 -0.305 6.367 1.00 0.00 N ATOM 1060 CZ ARG A 71 -1.165 -1.174 7.335 1.00 0.00 C ATOM 1061 NH1 ARG A 71 0.099 -1.255 7.774 1.00 0.00 N ATOM 1062 NH2 ARG A 71 -2.110 -1.962 7.865 1.00 0.00 N ATOM 0 H ARG A 71 1.480 4.450 4.111 1.00 0.00 H new ATOM 0 HA ARG A 71 1.400 1.662 4.404 1.00 0.00 H new ATOM 0 HB2 ARG A 71 -0.089 3.343 5.548 1.00 0.00 H new ATOM 0 HB3 ARG A 71 -0.918 3.604 4.027 1.00 0.00 H new ATOM 0 HG2 ARG A 71 -2.155 1.974 5.416 1.00 0.00 H new ATOM 0 HG3 ARG A 71 -1.582 1.213 3.945 1.00 0.00 H new ATOM 0 HD2 ARG A 71 0.163 0.038 5.082 1.00 0.00 H new ATOM 0 HD3 ARG A 71 0.098 1.098 6.476 1.00 0.00 H new ATOM 0 HE ARG A 71 -2.454 -0.269 6.057 1.00 0.00 H new ATOM 0 HH11 ARG A 71 0.818 -0.655 7.371 1.00 0.00 H new ATOM 0 HH12 ARG A 71 0.341 -1.917 8.511 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -3.072 -1.900 7.531 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -1.868 -2.624 8.602 1.00 0.00 H new ATOM 1076 N ALA A 72 0.138 2.880 1.601 1.00 0.00 N ATOM 1077 CA ALA A 72 -0.261 2.539 0.246 1.00 0.00 C ATOM 1078 C ALA A 72 0.851 1.724 -0.418 1.00 0.00 C ATOM 1079 O ALA A 72 0.594 0.665 -0.988 1.00 0.00 O ATOM 1080 CB ALA A 72 -0.588 3.818 -0.527 1.00 0.00 C ATOM 0 H ALA A 72 0.108 3.877 1.816 1.00 0.00 H new ATOM 0 HA ALA A 72 -1.161 1.924 0.254 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -0.887 3.562 -1.543 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -1.403 4.345 -0.030 1.00 0.00 H new ATOM 0 HB3 ALA A 72 0.293 4.459 -0.559 1.00 0.00 H new ATOM 1086 N GLU A 73 2.064 2.249 -0.322 1.00 0.00 N ATOM 1087 CA GLU A 73 3.216 1.584 -0.907 1.00 0.00 C ATOM 1088 C GLU A 73 3.336 0.158 -0.366 1.00 0.00 C ATOM 1089 O GLU A 73 3.206 -0.808 -1.117 1.00 0.00 O ATOM 1090 CB GLU A 73 4.498 2.378 -0.647 1.00 0.00 C ATOM 1091 CG GLU A 73 4.922 3.156 -1.894 1.00 0.00 C ATOM 1092 CD GLU A 73 6.429 3.034 -2.130 1.00 0.00 C ATOM 1093 OE1 GLU A 73 7.181 3.432 -1.214 1.00 0.00 O ATOM 1094 OE2 GLU A 73 6.795 2.547 -3.221 1.00 0.00 O ATOM 0 H GLU A 73 2.274 3.127 0.152 1.00 0.00 H new ATOM 0 HA GLU A 73 3.072 1.532 -1.986 1.00 0.00 H new ATOM 0 HB2 GLU A 73 4.341 3.069 0.181 1.00 0.00 H new ATOM 0 HB3 GLU A 73 5.297 1.699 -0.348 1.00 0.00 H new ATOM 0 HG2 GLU A 73 4.382 2.779 -2.763 1.00 0.00 H new ATOM 0 HG3 GLU A 73 4.652 4.206 -1.781 1.00 0.00 H new ATOM 1101 N ASN A 74 3.583 0.070 0.933 1.00 0.00 N ATOM 1102 CA ASN A 74 3.722 -1.222 1.582 1.00 0.00 C ATOM 1103 C ASN A 74 2.670 -2.184 1.025 1.00 0.00 C ATOM 1104 O ASN A 74 2.908 -3.388 0.942 1.00 0.00 O ATOM 1105 CB ASN A 74 3.503 -1.106 3.092 1.00 0.00 C ATOM 1106 CG ASN A 74 4.818 -1.286 3.852 1.00 0.00 C ATOM 1107 OD1 ASN A 74 5.576 -2.214 3.622 1.00 0.00 O ATOM 1108 ND2 ASN A 74 5.046 -0.349 4.768 1.00 0.00 N ATOM 0 H ASN A 74 3.690 0.873 1.553 1.00 0.00 H new ATOM 0 HA ASN A 74 4.730 -1.589 1.390 1.00 0.00 H new ATOM 0 HB2 ASN A 74 3.073 -0.132 3.327 1.00 0.00 H new ATOM 0 HB3 ASN A 74 2.785 -1.858 3.418 1.00 0.00 H new ATOM 0 HD21 ASN A 74 5.898 -0.380 5.329 1.00 0.00 H new ATOM 0 HD22 ASN A 74 4.369 0.401 4.910 1.00 0.00 H new ATOM 1115 N ILE A 75 1.531 -1.617 0.657 1.00 0.00 N ATOM 1116 CA ILE A 75 0.443 -2.409 0.110 1.00 0.00 C ATOM 1117 C ILE A 75 0.729 -2.713 -1.362 1.00 0.00 C ATOM 1118 O ILE A 75 0.831 -3.876 -1.751 1.00 0.00 O ATOM 1119 CB ILE A 75 -0.898 -1.711 0.344 1.00 0.00 C ATOM 1120 CG1 ILE A 75 -1.312 -1.796 1.814 1.00 0.00 C ATOM 1121 CG2 ILE A 75 -1.976 -2.268 -0.589 1.00 0.00 C ATOM 1122 CD1 ILE A 75 -2.538 -0.924 2.090 1.00 0.00 C ATOM 0 H ILE A 75 1.338 -0.618 0.727 1.00 0.00 H new ATOM 0 HA ILE A 75 0.372 -3.367 0.626 1.00 0.00 H new ATOM 0 HB ILE A 75 -0.779 -0.654 0.104 1.00 0.00 H new ATOM 0 HG12 ILE A 75 -1.532 -2.831 2.074 1.00 0.00 H new ATOM 0 HG13 ILE A 75 -0.484 -1.477 2.448 1.00 0.00 H new ATOM 0 HG21 ILE A 75 -2.919 -1.755 -0.402 1.00 0.00 H new ATOM 0 HG22 ILE A 75 -1.677 -2.111 -1.625 1.00 0.00 H new ATOM 0 HG23 ILE A 75 -2.101 -3.335 -0.405 1.00 0.00 H new ATOM 0 HD11 ILE A 75 -2.811 -1.003 3.142 1.00 0.00 H new ATOM 0 HD12 ILE A 75 -2.307 0.114 1.852 1.00 0.00 H new ATOM 0 HD13 ILE A 75 -3.371 -1.261 1.473 1.00 0.00 H new ATOM 1134 N LYS A 76 0.852 -1.648 -2.140 1.00 0.00 N ATOM 1135 CA LYS A 76 1.125 -1.787 -3.561 1.00 0.00 C ATOM 1136 C LYS A 76 2.246 -2.809 -3.763 1.00 0.00 C ATOM 1137 O LYS A 76 2.131 -3.705 -4.597 1.00 0.00 O ATOM 1138 CB LYS A 76 1.417 -0.422 -4.186 1.00 0.00 C ATOM 1139 CG LYS A 76 0.216 0.081 -4.990 1.00 0.00 C ATOM 1140 CD LYS A 76 0.669 0.777 -6.275 1.00 0.00 C ATOM 1141 CE LYS A 76 1.534 2.000 -5.961 1.00 0.00 C ATOM 1142 NZ LYS A 76 1.184 3.126 -6.856 1.00 0.00 N ATOM 0 H LYS A 76 0.768 -0.685 -1.814 1.00 0.00 H new ATOM 0 HA LYS A 76 0.247 -2.169 -4.082 1.00 0.00 H new ATOM 0 HB2 LYS A 76 1.661 0.296 -3.403 1.00 0.00 H new ATOM 0 HB3 LYS A 76 2.289 -0.494 -4.835 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -0.437 -0.756 -5.236 1.00 0.00 H new ATOM 0 HG3 LYS A 76 -0.368 0.773 -4.384 1.00 0.00 H new ATOM 0 HD2 LYS A 76 1.233 0.077 -6.892 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -0.203 1.083 -6.854 1.00 0.00 H new ATOM 0 HE2 LYS A 76 1.392 2.296 -4.922 1.00 0.00 H new ATOM 0 HE3 LYS A 76 2.588 1.748 -6.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 2.038 3.681 -7.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 0.786 2.754 -7.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 0.482 3.735 -6.389 1.00 0.00 H new ATOM 1156 N LYS A 77 3.305 -2.639 -2.985 1.00 0.00 N ATOM 1157 CA LYS A 77 4.446 -3.535 -3.068 1.00 0.00 C ATOM 1158 C LYS A 77 3.977 -4.974 -2.843 1.00 0.00 C ATOM 1159 O LYS A 77 4.503 -5.905 -3.450 1.00 0.00 O ATOM 1160 CB LYS A 77 5.548 -3.090 -2.105 1.00 0.00 C ATOM 1161 CG LYS A 77 6.448 -2.035 -2.752 1.00 0.00 C ATOM 1162 CD LYS A 77 5.773 -0.662 -2.749 1.00 0.00 C ATOM 1163 CE LYS A 77 4.762 -0.546 -3.891 1.00 0.00 C ATOM 1164 NZ LYS A 77 5.130 0.564 -4.799 1.00 0.00 N ATOM 0 H LYS A 77 3.397 -1.894 -2.294 1.00 0.00 H new ATOM 0 HA LYS A 77 4.889 -3.496 -4.063 1.00 0.00 H new ATOM 0 HB2 LYS A 77 5.101 -2.685 -1.197 1.00 0.00 H new ATOM 0 HB3 LYS A 77 6.146 -3.951 -1.808 1.00 0.00 H new ATOM 0 HG2 LYS A 77 7.394 -1.980 -2.214 1.00 0.00 H new ATOM 0 HG3 LYS A 77 6.680 -2.328 -3.776 1.00 0.00 H new ATOM 0 HD2 LYS A 77 5.270 -0.502 -1.795 1.00 0.00 H new ATOM 0 HD3 LYS A 77 6.528 0.118 -2.846 1.00 0.00 H new ATOM 0 HE2 LYS A 77 4.725 -1.482 -4.448 1.00 0.00 H new ATOM 0 HE3 LYS A 77 3.764 -0.376 -3.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 4.271 0.953 -5.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 5.611 1.310 -4.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 5.767 0.209 -5.541 1.00 0.00 H new ATOM 1178 N TYR A 78 2.991 -5.111 -1.968 1.00 0.00 N ATOM 1179 CA TYR A 78 2.445 -6.420 -1.655 1.00 0.00 C ATOM 1180 C TYR A 78 1.437 -6.862 -2.718 1.00 0.00 C ATOM 1181 O TYR A 78 1.366 -8.042 -3.058 1.00 0.00 O ATOM 1182 CB TYR A 78 1.721 -6.266 -0.316 1.00 0.00 C ATOM 1183 CG TYR A 78 0.430 -7.081 -0.209 1.00 0.00 C ATOM 1184 CD1 TYR A 78 0.423 -8.412 -0.574 1.00 0.00 C ATOM 1185 CD2 TYR A 78 -0.726 -6.485 0.253 1.00 0.00 C ATOM 1186 CE1 TYR A 78 -0.792 -9.179 -0.473 1.00 0.00 C ATOM 1187 CE2 TYR A 78 -1.940 -7.252 0.354 1.00 0.00 C ATOM 1188 CZ TYR A 78 -1.913 -8.561 -0.014 1.00 0.00 C ATOM 1189 OH TYR A 78 -3.060 -9.286 0.081 1.00 0.00 O ATOM 0 H TYR A 78 2.556 -4.337 -1.466 1.00 0.00 H new ATOM 0 HA TYR A 78 3.238 -7.167 -1.618 1.00 0.00 H new ATOM 0 HB2 TYR A 78 2.395 -6.566 0.486 1.00 0.00 H new ATOM 0 HB3 TYR A 78 1.488 -5.213 -0.160 1.00 0.00 H new ATOM 0 HD1 TYR A 78 1.328 -8.878 -0.935 1.00 0.00 H new ATOM 0 HD2 TYR A 78 -0.720 -5.443 0.539 1.00 0.00 H new ATOM 0 HE1 TYR A 78 -0.812 -10.221 -0.755 1.00 0.00 H new ATOM 0 HE2 TYR A 78 -2.852 -6.798 0.714 1.00 0.00 H new ATOM 0 HH TYR A 78 -3.780 -8.716 0.425 1.00 0.00 H new ATOM 1199 N LEU A 79 0.684 -5.892 -3.213 1.00 0.00 N ATOM 1200 CA LEU A 79 -0.317 -6.166 -4.231 1.00 0.00 C ATOM 1201 C LEU A 79 0.382 -6.486 -5.554 1.00 0.00 C ATOM 1202 O LEU A 79 -0.201 -7.123 -6.430 1.00 0.00 O ATOM 1203 CB LEU A 79 -1.315 -5.011 -4.326 1.00 0.00 C ATOM 1204 CG LEU A 79 -2.003 -4.609 -3.020 1.00 0.00 C ATOM 1205 CD1 LEU A 79 -2.853 -3.352 -3.212 1.00 0.00 C ATOM 1206 CD2 LEU A 79 -2.820 -5.771 -2.451 1.00 0.00 C ATOM 0 H LEU A 79 0.746 -4.914 -2.929 1.00 0.00 H new ATOM 0 HA LEU A 79 -0.905 -7.043 -3.961 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -0.795 -4.139 -4.722 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -2.084 -5.280 -5.050 1.00 0.00 H new ATOM 0 HG LEU A 79 -1.232 -4.368 -2.288 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -3.331 -3.088 -2.268 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -2.217 -2.529 -3.539 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -3.618 -3.541 -3.965 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -3.299 -5.459 -1.523 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -3.583 -6.066 -3.171 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -2.161 -6.616 -2.253 1.00 0.00 H new