USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 497 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 15 LYS NZ :NH3+ -164:sc= 1.17 (180deg=0) USER MOD Set 1.2: A 73 SER OG : rot 180:sc= 0.994 USER MOD Set 2.1: A 19 ASN : amide:sc= -0.237 K(o=-0.24,f=-1.4!) USER MOD Set 2.2: A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 30:sc=-0.00726 USER MOD Single : A 17 LYS NZ :NH3+ 135:sc= -0.245 (180deg=-1.38!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 148:sc= 1.35 (180deg=0.181) USER MOD Single : A 26 GLN : amide:sc= -0.105 X(o=-0.11,f=-0.11) USER MOD Single : A 30 GLN : amide:sc= 0.973 K(o=0.97,f=-0.86) USER MOD Single : A 34 SER OG : rot 180:sc= 0.131 USER MOD Single : A 36 THR OG1 : rot 100:sc= 1.27 USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0.094 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 MET CE :methyl 179:sc= -0.243 (180deg=-0.247) USER MOD Single : A 59 SER OG : rot 180:sc= 0.127 USER MOD Single : A 60 MET CE :methyl 160:sc= -1.55 (180deg=-2.23!) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0.0276 USER MOD ----------------------------------------------------------------- ATOM 152 N TYR A 13 -6.929 5.010 -3.996 1.00 0.00 N ATOM 153 CA TYR A 13 -5.788 4.643 -3.164 1.00 0.00 C ATOM 154 C TYR A 13 -6.162 4.841 -1.691 1.00 0.00 C ATOM 155 O TYR A 13 -6.177 5.979 -1.210 1.00 0.00 O ATOM 156 CB TYR A 13 -4.571 5.519 -3.513 1.00 0.00 C ATOM 157 CG TYR A 13 -3.943 5.340 -4.883 1.00 0.00 C ATOM 158 CD1 TYR A 13 -4.591 5.856 -6.016 1.00 0.00 C ATOM 159 CD2 TYR A 13 -2.659 4.778 -5.023 1.00 0.00 C ATOM 160 CE1 TYR A 13 -3.993 5.781 -7.279 1.00 0.00 C ATOM 161 CE2 TYR A 13 -2.035 4.718 -6.279 1.00 0.00 C ATOM 162 CZ TYR A 13 -2.706 5.216 -7.413 1.00 0.00 C ATOM 163 OH TYR A 13 -2.116 5.152 -8.632 1.00 0.00 O ATOM 0 HA TYR A 13 -5.529 3.600 -3.344 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.870 6.563 -3.415 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.800 5.336 -2.764 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.562 6.316 -5.912 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.149 4.389 -4.154 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.514 6.154 -8.148 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.047 4.293 -6.375 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.426 5.899 -9.185 1.00 0.00 H new ATOM 173 N ASP A 14 -6.468 3.753 -0.983 1.00 0.00 N ATOM 174 CA ASP A 14 -6.930 3.798 0.401 1.00 0.00 C ATOM 175 C ASP A 14 -5.785 4.101 1.346 1.00 0.00 C ATOM 176 O ASP A 14 -4.803 3.358 1.440 1.00 0.00 O ATOM 177 CB ASP A 14 -7.572 2.475 0.833 1.00 0.00 C ATOM 178 CG ASP A 14 -9.067 2.461 0.570 1.00 0.00 C ATOM 179 OD1 ASP A 14 -9.808 3.081 1.368 1.00 0.00 O ATOM 180 OD2 ASP A 14 -9.491 1.791 -0.394 1.00 0.00 O ATOM 0 H ASP A 14 -6.401 2.808 -1.360 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.676 4.591 0.450 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.101 1.651 0.297 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -7.388 2.312 1.895 1.00 0.00 H new ATOM 185 N LYS A 15 -5.934 5.196 2.082 1.00 0.00 N ATOM 186 CA LYS A 15 -4.946 5.644 3.048 1.00 0.00 C ATOM 187 C LYS A 15 -5.217 5.077 4.421 1.00 0.00 C ATOM 188 O LYS A 15 -4.267 4.901 5.176 1.00 0.00 O ATOM 189 CB LYS A 15 -4.926 7.169 3.086 1.00 0.00 C ATOM 190 CG LYS A 15 -4.496 7.738 1.726 1.00 0.00 C ATOM 191 CD LYS A 15 -3.012 8.108 1.623 1.00 0.00 C ATOM 192 CE LYS A 15 -2.666 9.272 2.558 1.00 0.00 C ATOM 193 NZ LYS A 15 -2.007 10.380 1.847 1.00 0.00 N ATOM 0 H LYS A 15 -6.753 5.801 2.022 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.967 5.279 2.737 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.915 7.545 3.347 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.241 7.510 3.862 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.728 7.006 0.952 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.093 8.625 1.514 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.400 7.242 1.874 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.773 8.380 0.595 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.577 9.638 3.032 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.013 8.914 3.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.553 11.013 2.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.287 9.998 1.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.715 10.912 1.302 1.00 0.00 H new ATOM 207 N GLU A 16 -6.469 4.769 4.737 1.00 0.00 N ATOM 208 CA GLU A 16 -6.901 4.373 6.067 1.00 0.00 C ATOM 209 C GLU A 16 -7.763 3.110 5.991 1.00 0.00 C ATOM 210 O GLU A 16 -8.656 2.908 6.811 1.00 0.00 O ATOM 211 CB GLU A 16 -7.677 5.511 6.732 1.00 0.00 C ATOM 212 CG GLU A 16 -6.928 6.833 6.939 1.00 0.00 C ATOM 213 CD GLU A 16 -7.683 7.653 7.997 1.00 0.00 C ATOM 214 OE1 GLU A 16 -8.939 7.676 7.968 1.00 0.00 O ATOM 215 OE2 GLU A 16 -7.055 8.213 8.922 1.00 0.00 O ATOM 0 H GLU A 16 -7.229 4.789 4.057 1.00 0.00 H new ATOM 0 HA GLU A 16 -6.020 4.155 6.671 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.563 5.714 6.131 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -8.024 5.162 7.704 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.905 6.643 7.264 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.867 7.386 6.002 1.00 0.00 H new ATOM 222 N LYS A 17 -7.587 2.280 4.964 1.00 0.00 N ATOM 223 CA LYS A 17 -8.139 0.939 4.941 1.00 0.00 C ATOM 224 C LYS A 17 -7.046 0.008 4.468 1.00 0.00 C ATOM 225 O LYS A 17 -6.196 0.400 3.666 1.00 0.00 O ATOM 226 CB LYS A 17 -9.429 0.892 4.108 1.00 0.00 C ATOM 227 CG LYS A 17 -9.444 -0.127 2.958 1.00 0.00 C ATOM 228 CD LYS A 17 -10.833 -0.469 2.438 1.00 0.00 C ATOM 229 CE LYS A 17 -11.487 -1.557 3.303 1.00 0.00 C ATOM 230 NZ LYS A 17 -12.134 -1.052 4.529 1.00 0.00 N ATOM 0 H LYS A 17 -7.057 2.524 4.128 1.00 0.00 H new ATOM 0 HA LYS A 17 -8.451 0.610 5.932 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -10.262 0.671 4.775 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -9.607 1.884 3.692 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -8.847 0.265 2.134 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.960 -1.044 3.295 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.456 0.425 2.438 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.766 -0.811 1.405 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -12.231 -2.082 2.704 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -10.728 -2.288 3.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.067 -1.498 4.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -11.542 -1.281 5.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -12.249 -0.021 4.461 1.00 0.00 H new ATOM 244 N LEU A 18 -7.084 -1.219 4.965 1.00 0.00 N ATOM 245 CA LEU A 18 -6.113 -2.244 4.669 1.00 0.00 C ATOM 246 C LEU A 18 -6.456 -2.789 3.294 1.00 0.00 C ATOM 247 O LEU A 18 -7.348 -3.627 3.169 1.00 0.00 O ATOM 248 CB LEU A 18 -6.109 -3.333 5.759 1.00 0.00 C ATOM 249 CG LEU A 18 -6.134 -2.869 7.227 1.00 0.00 C ATOM 250 CD1 LEU A 18 -5.790 -4.055 8.136 1.00 0.00 C ATOM 251 CD2 LEU A 18 -5.200 -1.692 7.524 1.00 0.00 C ATOM 0 H LEU A 18 -7.816 -1.531 5.603 1.00 0.00 H new ATOM 0 HA LEU A 18 -5.100 -1.842 4.661 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.973 -3.977 5.595 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.221 -3.949 5.616 1.00 0.00 H new ATOM 0 HG LEU A 18 -7.142 -2.506 7.425 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.806 -3.732 9.177 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.522 -4.849 7.991 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -4.796 -4.428 7.887 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.275 -1.425 8.578 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.173 -1.975 7.294 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.486 -0.837 6.912 1.00 0.00 H new ATOM 263 N ASN A 19 -5.800 -2.256 2.266 1.00 0.00 N ATOM 264 CA ASN A 19 -6.169 -2.487 0.867 1.00 0.00 C ATOM 265 C ASN A 19 -4.956 -2.722 -0.034 1.00 0.00 C ATOM 266 O ASN A 19 -5.103 -2.751 -1.257 1.00 0.00 O ATOM 267 CB ASN A 19 -7.038 -1.320 0.354 1.00 0.00 C ATOM 268 CG ASN A 19 -8.390 -1.761 -0.202 1.00 0.00 C ATOM 269 OD1 ASN A 19 -8.924 -2.809 0.153 1.00 0.00 O ATOM 270 ND2 ASN A 19 -9.011 -0.954 -1.042 1.00 0.00 N ATOM 0 H ASN A 19 -4.990 -1.646 2.379 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.752 -3.407 0.827 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.202 -0.615 1.169 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.492 -0.786 -0.424 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -9.935 -1.200 -1.397 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -8.567 -0.084 -1.336 1.00 0.00 H new ATOM 277 N TRP A 20 -3.768 -2.898 0.554 1.00 0.00 N ATOM 278 CA TRP A 20 -2.533 -3.210 -0.153 1.00 0.00 C ATOM 279 C TRP A 20 -1.799 -4.313 0.584 1.00 0.00 C ATOM 280 O TRP A 20 -1.949 -4.442 1.793 1.00 0.00 O ATOM 281 CB TRP A 20 -1.628 -1.985 -0.207 1.00 0.00 C ATOM 282 CG TRP A 20 -2.233 -0.764 -0.822 1.00 0.00 C ATOM 283 CD1 TRP A 20 -3.134 0.073 -0.254 1.00 0.00 C ATOM 284 CD2 TRP A 20 -1.972 -0.239 -2.153 1.00 0.00 C ATOM 285 NE1 TRP A 20 -3.483 1.050 -1.165 1.00 0.00 N ATOM 286 CE2 TRP A 20 -2.787 0.911 -2.352 1.00 0.00 C ATOM 287 CE3 TRP A 20 -1.106 -0.617 -3.200 1.00 0.00 C ATOM 288 CZ2 TRP A 20 -2.749 1.644 -3.546 1.00 0.00 C ATOM 289 CZ3 TRP A 20 -1.045 0.121 -4.394 1.00 0.00 C ATOM 290 CH2 TRP A 20 -1.867 1.249 -4.569 1.00 0.00 C ATOM 0 H TRP A 20 -3.641 -2.824 1.563 1.00 0.00 H new ATOM 0 HA TRP A 20 -2.782 -3.524 -1.166 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -1.314 -1.742 0.808 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -0.728 -2.244 -0.765 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -3.518 -0.011 0.752 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -4.169 1.783 -0.985 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -0.479 -1.488 -3.082 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -3.390 2.503 -3.680 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -0.366 -0.178 -5.179 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -1.821 1.812 -5.489 1.00 0.00 H new ATOM 301 N LEU A 21 -0.967 -5.059 -0.124 1.00 0.00 N ATOM 302 CA LEU A 21 -0.291 -6.271 0.300 1.00 0.00 C ATOM 303 C LEU A 21 1.186 -6.141 -0.061 1.00 0.00 C ATOM 304 O LEU A 21 1.553 -5.337 -0.927 1.00 0.00 O ATOM 305 CB LEU A 21 -0.894 -7.448 -0.482 1.00 0.00 C ATOM 306 CG LEU A 21 -2.384 -7.732 -0.219 1.00 0.00 C ATOM 307 CD1 LEU A 21 -2.917 -8.606 -1.352 1.00 0.00 C ATOM 308 CD2 LEU A 21 -2.594 -8.426 1.129 1.00 0.00 C ATOM 0 H LEU A 21 -0.729 -4.812 -1.085 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.404 -6.430 1.372 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.762 -7.258 -1.547 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.325 -8.347 -0.246 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.925 -6.787 -0.183 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.973 -8.818 -1.182 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.800 -8.083 -2.301 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.360 -9.542 -1.382 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.657 -8.611 1.281 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.056 -9.374 1.138 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.219 -7.788 1.929 1.00 0.00 H new ATOM 320 N TYR A 22 2.028 -6.969 0.553 1.00 0.00 N ATOM 321 CA TYR A 22 3.400 -7.181 0.117 1.00 0.00 C ATOM 322 C TYR A 22 3.820 -8.607 0.461 1.00 0.00 C ATOM 323 O TYR A 22 3.212 -9.235 1.330 1.00 0.00 O ATOM 324 CB TYR A 22 4.339 -6.167 0.768 1.00 0.00 C ATOM 325 CG TYR A 22 4.498 -6.312 2.267 1.00 0.00 C ATOM 326 CD1 TYR A 22 5.440 -7.224 2.784 1.00 0.00 C ATOM 327 CD2 TYR A 22 3.793 -5.457 3.134 1.00 0.00 C ATOM 328 CE1 TYR A 22 5.679 -7.284 4.167 1.00 0.00 C ATOM 329 CE2 TYR A 22 4.041 -5.502 4.516 1.00 0.00 C ATOM 330 CZ TYR A 22 4.977 -6.420 5.038 1.00 0.00 C ATOM 331 OH TYR A 22 5.238 -6.413 6.372 1.00 0.00 O ATOM 0 H TYR A 22 1.771 -7.516 1.375 1.00 0.00 H new ATOM 0 HA TYR A 22 3.460 -7.039 -0.962 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.321 -6.254 0.304 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.972 -5.164 0.552 1.00 0.00 H new ATOM 0 HD1 TYR A 22 5.979 -7.878 2.115 1.00 0.00 H new ATOM 0 HD2 TYR A 22 3.062 -4.767 2.738 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.396 -7.988 4.563 1.00 0.00 H new ATOM 0 HE2 TYR A 22 3.514 -4.833 5.180 1.00 0.00 H new ATOM 0 HH TYR A 22 4.661 -5.756 6.815 1.00 0.00 H new ATOM 341 N LYS A 23 4.886 -9.106 -0.175 1.00 0.00 N ATOM 342 CA LYS A 23 5.520 -10.360 0.216 1.00 0.00 C ATOM 343 C LYS A 23 6.745 -10.067 1.071 1.00 0.00 C ATOM 344 O LYS A 23 7.626 -9.300 0.667 1.00 0.00 O ATOM 345 CB LYS A 23 5.937 -11.214 -0.992 1.00 0.00 C ATOM 346 CG LYS A 23 5.694 -12.698 -0.661 1.00 0.00 C ATOM 347 CD LYS A 23 6.747 -13.687 -1.179 1.00 0.00 C ATOM 348 CE LYS A 23 6.285 -14.441 -2.430 1.00 0.00 C ATOM 349 NZ LYS A 23 6.952 -13.995 -3.668 1.00 0.00 N ATOM 0 H LYS A 23 5.329 -8.650 -0.973 1.00 0.00 H new ATOM 0 HA LYS A 23 4.783 -10.930 0.782 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.364 -10.926 -1.873 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.988 -11.047 -1.227 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.630 -12.802 0.422 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.724 -12.986 -1.067 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.667 -13.147 -1.404 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.983 -14.405 -0.393 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.470 -15.506 -2.291 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.208 -14.316 -2.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.045 -14.799 -4.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.386 -13.248 -4.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.896 -13.623 -3.439 1.00 0.00 H new ATOM 363 N ASP A 24 6.807 -10.650 2.256 1.00 0.00 N ATOM 364 CA ASP A 24 7.983 -10.574 3.114 1.00 0.00 C ATOM 365 C ASP A 24 9.089 -11.518 2.585 1.00 0.00 C ATOM 366 O ASP A 24 8.849 -12.330 1.674 1.00 0.00 O ATOM 367 CB ASP A 24 7.550 -10.807 4.576 1.00 0.00 C ATOM 368 CG ASP A 24 7.301 -12.254 4.994 1.00 0.00 C ATOM 369 OD1 ASP A 24 7.663 -13.192 4.254 1.00 0.00 O ATOM 370 OD2 ASP A 24 6.773 -12.452 6.110 1.00 0.00 O ATOM 0 H ASP A 24 6.041 -11.193 2.654 1.00 0.00 H new ATOM 0 HA ASP A 24 8.437 -9.583 3.093 1.00 0.00 H new ATOM 0 HB2 ASP A 24 8.318 -10.391 5.229 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.637 -10.239 4.755 1.00 0.00 H new ATOM 375 N PRO A 25 10.334 -11.424 3.092 1.00 0.00 N ATOM 376 CA PRO A 25 11.427 -12.272 2.633 1.00 0.00 C ATOM 377 C PRO A 25 11.370 -13.681 3.237 1.00 0.00 C ATOM 378 O PRO A 25 12.080 -14.565 2.749 1.00 0.00 O ATOM 379 CB PRO A 25 12.706 -11.531 3.027 1.00 0.00 C ATOM 380 CG PRO A 25 12.302 -10.775 4.288 1.00 0.00 C ATOM 381 CD PRO A 25 10.817 -10.468 4.078 1.00 0.00 C ATOM 0 HA PRO A 25 11.372 -12.437 1.557 1.00 0.00 H new ATOM 0 HB2 PRO A 25 13.528 -12.221 3.218 1.00 0.00 H new ATOM 0 HB3 PRO A 25 13.036 -10.853 2.240 1.00 0.00 H new ATOM 0 HG2 PRO A 25 12.462 -11.377 5.182 1.00 0.00 H new ATOM 0 HG3 PRO A 25 12.885 -9.862 4.410 1.00 0.00 H new ATOM 0 HD2 PRO A 25 10.265 -10.563 5.013 1.00 0.00 H new ATOM 0 HD3 PRO A 25 10.678 -9.445 3.728 1.00 0.00 H new ATOM 389 N GLN A 26 10.521 -13.921 4.245 1.00 0.00 N ATOM 390 CA GLN A 26 10.275 -15.243 4.806 1.00 0.00 C ATOM 391 C GLN A 26 9.504 -16.096 3.797 1.00 0.00 C ATOM 392 O GLN A 26 9.831 -17.269 3.619 1.00 0.00 O ATOM 393 CB GLN A 26 9.494 -15.111 6.128 1.00 0.00 C ATOM 394 CG GLN A 26 10.388 -14.874 7.346 1.00 0.00 C ATOM 395 CD GLN A 26 11.195 -13.586 7.293 1.00 0.00 C ATOM 396 OE1 GLN A 26 10.704 -12.510 7.631 1.00 0.00 O ATOM 397 NE2 GLN A 26 12.461 -13.674 6.916 1.00 0.00 N ATOM 0 H GLN A 26 9.979 -13.184 4.697 1.00 0.00 H new ATOM 0 HA GLN A 26 11.225 -15.734 5.017 1.00 0.00 H new ATOM 0 HB2 GLN A 26 8.786 -14.287 6.041 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.910 -16.017 6.287 1.00 0.00 H new ATOM 0 HG2 GLN A 26 9.766 -14.862 8.241 1.00 0.00 H new ATOM 0 HG3 GLN A 26 11.075 -15.715 7.446 1.00 0.00 H new ATOM 0 HE21 GLN A 26 12.849 -14.576 6.639 1.00 0.00 H new ATOM 0 HE22 GLN A 26 13.048 -12.840 6.902 1.00 0.00 H new ATOM 406 N GLY A 27 8.589 -15.496 3.033 1.00 0.00 N ATOM 407 CA GLY A 27 7.813 -16.164 1.998 1.00 0.00 C ATOM 408 C GLY A 27 6.315 -15.899 2.095 1.00 0.00 C ATOM 409 O GLY A 27 5.556 -16.543 1.368 1.00 0.00 O ATOM 0 H GLY A 27 8.365 -14.505 3.123 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.169 -15.838 1.021 1.00 0.00 H new ATOM 0 HA3 GLY A 27 7.989 -17.238 2.059 1.00 0.00 H new ATOM 413 N LEU A 28 5.877 -15.005 2.980 1.00 0.00 N ATOM 414 CA LEU A 28 4.489 -14.825 3.370 1.00 0.00 C ATOM 415 C LEU A 28 3.979 -13.530 2.749 1.00 0.00 C ATOM 416 O LEU A 28 4.653 -12.500 2.819 1.00 0.00 O ATOM 417 CB LEU A 28 4.393 -14.757 4.906 1.00 0.00 C ATOM 418 CG LEU A 28 4.659 -16.039 5.715 1.00 0.00 C ATOM 419 CD1 LEU A 28 3.783 -17.208 5.272 1.00 0.00 C ATOM 420 CD2 LEU A 28 6.128 -16.475 5.705 1.00 0.00 C ATOM 0 H LEU A 28 6.508 -14.364 3.461 1.00 0.00 H new ATOM 0 HA LEU A 28 3.883 -15.661 3.021 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.095 -13.997 5.249 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.393 -14.406 5.161 1.00 0.00 H new ATOM 0 HG LEU A 28 4.395 -15.769 6.738 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.014 -18.085 5.877 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.733 -16.945 5.400 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.976 -17.430 4.222 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.242 -17.385 6.295 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.444 -16.666 4.679 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.745 -15.685 6.134 1.00 0.00 H new ATOM 432 N VAL A 29 2.791 -13.565 2.142 1.00 0.00 N ATOM 433 CA VAL A 29 2.064 -12.345 1.814 1.00 0.00 C ATOM 434 C VAL A 29 1.513 -11.833 3.136 1.00 0.00 C ATOM 435 O VAL A 29 0.631 -12.469 3.717 1.00 0.00 O ATOM 436 CB VAL A 29 0.965 -12.591 0.763 1.00 0.00 C ATOM 437 CG1 VAL A 29 0.125 -11.331 0.508 1.00 0.00 C ATOM 438 CG2 VAL A 29 1.619 -13.008 -0.558 1.00 0.00 C ATOM 0 H VAL A 29 2.316 -14.425 1.869 1.00 0.00 H new ATOM 0 HA VAL A 29 2.713 -11.602 1.350 1.00 0.00 H new ATOM 0 HB VAL A 29 0.309 -13.373 1.145 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.638 -11.548 -0.239 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.354 -11.019 1.436 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.770 -10.531 0.146 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.847 -13.184 -1.307 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.283 -12.215 -0.901 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.193 -13.922 -0.407 1.00 0.00 H new ATOM 448 N GLN A 30 2.064 -10.731 3.636 1.00 0.00 N ATOM 449 CA GLN A 30 1.557 -10.091 4.840 1.00 0.00 C ATOM 450 C GLN A 30 0.440 -9.119 4.472 1.00 0.00 C ATOM 451 O GLN A 30 0.316 -8.687 3.318 1.00 0.00 O ATOM 452 CB GLN A 30 2.677 -9.337 5.577 1.00 0.00 C ATOM 453 CG GLN A 30 3.818 -10.230 6.087 1.00 0.00 C ATOM 454 CD GLN A 30 3.376 -11.309 7.082 1.00 0.00 C ATOM 455 OE1 GLN A 30 2.301 -11.243 7.686 1.00 0.00 O ATOM 456 NE2 GLN A 30 4.197 -12.325 7.278 1.00 0.00 N ATOM 0 H GLN A 30 2.868 -10.261 3.220 1.00 0.00 H new ATOM 0 HA GLN A 30 1.169 -10.864 5.503 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.093 -8.585 4.907 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.243 -8.805 6.423 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.296 -10.712 5.234 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.572 -9.601 6.561 1.00 0.00 H new ATOM 0 HE21 GLN A 30 5.083 -12.370 6.774 1.00 0.00 H new ATOM 0 HE22 GLN A 30 3.945 -13.065 7.933 1.00 0.00 H new ATOM 465 N GLY A 31 -0.312 -8.702 5.490 1.00 0.00 N ATOM 466 CA GLY A 31 -1.257 -7.615 5.378 1.00 0.00 C ATOM 467 C GLY A 31 -2.690 -8.119 5.237 1.00 0.00 C ATOM 468 O GLY A 31 -3.040 -9.145 5.824 1.00 0.00 O ATOM 0 H GLY A 31 -0.275 -9.119 6.420 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.182 -6.976 6.258 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.002 -7.000 4.515 1.00 0.00 H new ATOM 472 N PRO A 32 -3.556 -7.387 4.523 1.00 0.00 N ATOM 473 CA PRO A 32 -3.234 -6.108 3.913 1.00 0.00 C ATOM 474 C PRO A 32 -2.954 -5.015 4.948 1.00 0.00 C ATOM 475 O PRO A 32 -3.166 -5.209 6.143 1.00 0.00 O ATOM 476 CB PRO A 32 -4.422 -5.796 3.006 1.00 0.00 C ATOM 477 CG PRO A 32 -5.593 -6.531 3.654 1.00 0.00 C ATOM 478 CD PRO A 32 -4.927 -7.773 4.234 1.00 0.00 C ATOM 0 HA PRO A 32 -2.306 -6.151 3.343 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -4.608 -4.724 2.949 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -4.248 -6.144 1.988 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -6.071 -5.929 4.427 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -6.363 -6.787 2.927 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -5.439 -8.106 5.137 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -4.959 -8.601 3.526 1.00 0.00 H new ATOM 486 N PHE A 33 -2.493 -3.859 4.473 1.00 0.00 N ATOM 487 CA PHE A 33 -2.147 -2.690 5.267 1.00 0.00 C ATOM 488 C PHE A 33 -2.665 -1.427 4.583 1.00 0.00 C ATOM 489 O PHE A 33 -2.905 -1.415 3.366 1.00 0.00 O ATOM 490 CB PHE A 33 -0.629 -2.625 5.439 1.00 0.00 C ATOM 491 CG PHE A 33 -0.056 -3.807 6.192 1.00 0.00 C ATOM 492 CD1 PHE A 33 -0.295 -3.938 7.573 1.00 0.00 C ATOM 493 CD2 PHE A 33 0.696 -4.786 5.517 1.00 0.00 C ATOM 494 CE1 PHE A 33 0.243 -5.030 8.280 1.00 0.00 C ATOM 495 CE2 PHE A 33 1.230 -5.871 6.226 1.00 0.00 C ATOM 496 CZ PHE A 33 1.017 -5.993 7.608 1.00 0.00 C ATOM 0 H PHE A 33 -2.345 -3.709 3.475 1.00 0.00 H new ATOM 0 HA PHE A 33 -2.611 -2.764 6.251 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -0.162 -2.569 4.456 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.370 -1.707 5.967 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -0.891 -3.201 8.090 1.00 0.00 H new ATOM 0 HD2 PHE A 33 0.862 -4.702 4.453 1.00 0.00 H new ATOM 0 HE1 PHE A 33 0.061 -5.128 9.340 1.00 0.00 H new ATOM 0 HE2 PHE A 33 1.810 -6.619 5.705 1.00 0.00 H new ATOM 0 HZ PHE A 33 1.445 -6.822 8.152 1.00 0.00 H new ATOM 506 N SER A 34 -2.853 -0.363 5.358 1.00 0.00 N ATOM 507 CA SER A 34 -3.279 0.960 4.914 1.00 0.00 C ATOM 508 C SER A 34 -2.079 1.790 4.473 1.00 0.00 C ATOM 509 O SER A 34 -0.986 1.628 5.023 1.00 0.00 O ATOM 510 CB SER A 34 -4.034 1.643 6.066 1.00 0.00 C ATOM 511 OG SER A 34 -3.566 1.209 7.328 1.00 0.00 O ATOM 0 H SER A 34 -2.704 -0.403 6.366 1.00 0.00 H new ATOM 0 HA SER A 34 -3.941 0.868 4.053 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.918 2.724 5.987 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.099 1.430 5.980 1.00 0.00 H new ATOM 0 HG SER A 34 -4.067 1.664 8.037 1.00 0.00 H new ATOM 517 N LEU A 35 -2.258 2.698 3.497 1.00 0.00 N ATOM 518 CA LEU A 35 -1.086 3.382 2.945 1.00 0.00 C ATOM 519 C LEU A 35 -0.447 4.275 3.997 1.00 0.00 C ATOM 520 O LEU A 35 0.754 4.509 3.916 1.00 0.00 O ATOM 521 CB LEU A 35 -1.380 4.232 1.699 1.00 0.00 C ATOM 522 CG LEU A 35 -1.639 3.436 0.417 1.00 0.00 C ATOM 523 CD1 LEU A 35 -2.166 4.399 -0.649 1.00 0.00 C ATOM 524 CD2 LEU A 35 -0.369 2.757 -0.111 1.00 0.00 C ATOM 0 H LEU A 35 -3.157 2.963 3.094 1.00 0.00 H new ATOM 0 HA LEU A 35 -0.409 2.584 2.640 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -2.249 4.858 1.902 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.538 4.902 1.528 1.00 0.00 H new ATOM 0 HG LEU A 35 -2.363 2.653 0.643 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -2.357 3.851 -1.572 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -3.092 4.857 -0.300 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.425 5.176 -0.835 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -0.603 2.205 -1.021 1.00 0.00 H new ATOM 0 HD22 LEU A 35 0.384 3.514 -0.330 1.00 0.00 H new ATOM 0 HD23 LEU A 35 0.016 2.069 0.642 1.00 0.00 H new ATOM 536 N THR A 36 -1.212 4.766 4.972 1.00 0.00 N ATOM 537 CA THR A 36 -0.666 5.557 6.061 1.00 0.00 C ATOM 538 C THR A 36 0.283 4.704 6.910 1.00 0.00 C ATOM 539 O THR A 36 1.354 5.187 7.278 1.00 0.00 O ATOM 540 CB THR A 36 -1.825 6.132 6.880 1.00 0.00 C ATOM 541 OG1 THR A 36 -2.684 6.854 6.024 1.00 0.00 O ATOM 542 CG2 THR A 36 -1.352 7.102 7.948 1.00 0.00 C ATOM 0 H THR A 36 -2.221 4.625 5.024 1.00 0.00 H new ATOM 0 HA THR A 36 -0.078 6.388 5.673 1.00 0.00 H new ATOM 0 HB THR A 36 -2.325 5.289 7.356 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.457 6.298 5.791 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.211 7.482 8.501 1.00 0.00 H new ATOM 0 HG22 THR A 36 -0.678 6.588 8.633 1.00 0.00 H new ATOM 0 HG23 THR A 36 -0.827 7.933 7.478 1.00 0.00 H new ATOM 550 N GLN A 37 -0.079 3.445 7.184 1.00 0.00 N ATOM 551 CA GLN A 37 0.767 2.514 7.915 1.00 0.00 C ATOM 552 C GLN A 37 2.003 2.208 7.080 1.00 0.00 C ATOM 553 O GLN A 37 3.114 2.420 7.557 1.00 0.00 O ATOM 554 CB GLN A 37 -0.006 1.238 8.298 1.00 0.00 C ATOM 555 CG GLN A 37 -1.046 1.590 9.367 1.00 0.00 C ATOM 556 CD GLN A 37 -1.897 0.419 9.846 1.00 0.00 C ATOM 557 OE1 GLN A 37 -1.853 -0.699 9.337 1.00 0.00 O ATOM 558 NE2 GLN A 37 -2.714 0.670 10.856 1.00 0.00 N ATOM 0 H GLN A 37 -0.974 3.048 6.900 1.00 0.00 H new ATOM 0 HA GLN A 37 1.085 2.969 8.853 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -0.496 0.816 7.420 1.00 0.00 H new ATOM 0 HB3 GLN A 37 0.681 0.480 8.675 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.531 2.021 10.226 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -1.706 2.362 8.971 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -2.742 1.602 11.270 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -3.316 -0.068 11.220 1.00 0.00 H new ATOM 567 N LEU A 38 1.825 1.784 5.822 1.00 0.00 N ATOM 568 CA LEU A 38 2.951 1.432 4.960 1.00 0.00 C ATOM 569 C LEU A 38 3.932 2.596 4.813 1.00 0.00 C ATOM 570 O LEU A 38 5.138 2.393 4.930 1.00 0.00 O ATOM 571 CB LEU A 38 2.495 0.946 3.572 1.00 0.00 C ATOM 572 CG LEU A 38 1.783 -0.420 3.540 1.00 0.00 C ATOM 573 CD1 LEU A 38 1.599 -0.857 2.085 1.00 0.00 C ATOM 574 CD2 LEU A 38 2.569 -1.533 4.246 1.00 0.00 C ATOM 0 H LEU A 38 0.911 1.678 5.383 1.00 0.00 H new ATOM 0 HA LEU A 38 3.464 0.605 5.451 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.825 1.694 3.148 1.00 0.00 H new ATOM 0 HB3 LEU A 38 3.368 0.895 2.921 1.00 0.00 H new ATOM 0 HG LEU A 38 0.836 -0.282 4.061 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.096 -1.823 2.056 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.997 -0.118 1.557 1.00 0.00 H new ATOM 0 HD13 LEU A 38 2.574 -0.941 1.604 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.011 -2.467 4.186 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.538 -1.657 3.762 1.00 0.00 H new ATOM 0 HD23 LEU A 38 2.718 -1.266 5.292 1.00 0.00 H new ATOM 586 N LYS A 39 3.429 3.813 4.595 1.00 0.00 N ATOM 587 CA LYS A 39 4.253 5.010 4.488 1.00 0.00 C ATOM 588 C LYS A 39 5.003 5.235 5.784 1.00 0.00 C ATOM 589 O LYS A 39 6.219 5.379 5.760 1.00 0.00 O ATOM 590 CB LYS A 39 3.396 6.227 4.117 1.00 0.00 C ATOM 591 CG LYS A 39 4.249 7.503 4.031 1.00 0.00 C ATOM 592 CD LYS A 39 3.618 8.557 3.106 1.00 0.00 C ATOM 593 CE LYS A 39 2.707 9.533 3.852 1.00 0.00 C ATOM 594 NZ LYS A 39 3.449 10.742 4.259 1.00 0.00 N ATOM 0 H LYS A 39 2.431 3.993 4.488 1.00 0.00 H new ATOM 0 HA LYS A 39 4.983 4.870 3.690 1.00 0.00 H new ATOM 0 HB2 LYS A 39 2.904 6.050 3.161 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.610 6.361 4.860 1.00 0.00 H new ATOM 0 HG2 LYS A 39 4.373 7.924 5.029 1.00 0.00 H new ATOM 0 HG3 LYS A 39 5.244 7.250 3.666 1.00 0.00 H new ATOM 0 HD2 LYS A 39 4.410 9.116 2.607 1.00 0.00 H new ATOM 0 HD3 LYS A 39 3.044 8.054 2.328 1.00 0.00 H new ATOM 0 HE2 LYS A 39 1.869 9.814 3.214 1.00 0.00 H new ATOM 0 HE3 LYS A 39 2.288 9.045 4.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 2.809 11.389 4.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 4.234 10.473 4.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 3.827 11.218 3.415 1.00 0.00 H new ATOM 608 N ALA A 40 4.297 5.260 6.912 1.00 0.00 N ATOM 609 CA ALA A 40 4.925 5.550 8.184 1.00 0.00 C ATOM 610 C ALA A 40 5.935 4.472 8.593 1.00 0.00 C ATOM 611 O ALA A 40 6.835 4.751 9.382 1.00 0.00 O ATOM 612 CB ALA A 40 3.842 5.698 9.245 1.00 0.00 C ATOM 0 H ALA A 40 3.294 5.083 6.964 1.00 0.00 H new ATOM 0 HA ALA A 40 5.485 6.480 8.086 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.304 5.917 10.208 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.172 6.513 8.970 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.274 4.770 9.317 1.00 0.00 H new ATOM 618 N TRP A 41 5.814 3.252 8.074 1.00 0.00 N ATOM 619 CA TRP A 41 6.782 2.193 8.287 1.00 0.00 C ATOM 620 C TRP A 41 7.957 2.289 7.314 1.00 0.00 C ATOM 621 O TRP A 41 9.063 1.928 7.699 1.00 0.00 O ATOM 622 CB TRP A 41 6.054 0.858 8.197 1.00 0.00 C ATOM 623 CG TRP A 41 5.103 0.548 9.313 1.00 0.00 C ATOM 624 CD1 TRP A 41 5.132 1.028 10.579 1.00 0.00 C ATOM 625 CD2 TRP A 41 3.953 -0.339 9.255 1.00 0.00 C ATOM 626 NE1 TRP A 41 4.095 0.480 11.302 1.00 0.00 N ATOM 627 CE2 TRP A 41 3.308 -0.342 10.523 1.00 0.00 C ATOM 628 CE3 TRP A 41 3.409 -1.158 8.249 1.00 0.00 C ATOM 629 CZ2 TRP A 41 2.153 -1.099 10.769 1.00 0.00 C ATOM 630 CZ3 TRP A 41 2.274 -1.947 8.492 1.00 0.00 C ATOM 631 CH2 TRP A 41 1.640 -1.914 9.748 1.00 0.00 C ATOM 0 H TRP A 41 5.028 2.973 7.487 1.00 0.00 H new ATOM 0 HA TRP A 41 7.225 2.291 9.278 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.501 0.832 7.258 1.00 0.00 H new ATOM 0 HB3 TRP A 41 6.799 0.064 8.151 1.00 0.00 H new ATOM 0 HD1 TRP A 41 5.856 1.732 10.963 1.00 0.00 H new ATOM 0 HE1 TRP A 41 3.930 0.660 12.292 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.872 -1.180 7.274 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 1.665 -1.055 11.731 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 1.885 -2.583 7.711 1.00 0.00 H new ATOM 0 HH2 TRP A 41 0.760 -2.515 9.926 1.00 0.00 H new ATOM 642 N SER A 42 7.768 2.832 6.109 1.00 0.00 N ATOM 643 CA SER A 42 8.861 3.230 5.228 1.00 0.00 C ATOM 644 C SER A 42 9.666 4.345 5.923 1.00 0.00 C ATOM 645 O SER A 42 10.894 4.254 6.006 1.00 0.00 O ATOM 646 CB SER A 42 8.273 3.648 3.868 1.00 0.00 C ATOM 647 OG SER A 42 9.240 3.772 2.844 1.00 0.00 O ATOM 0 H SER A 42 6.843 3.008 5.717 1.00 0.00 H new ATOM 0 HA SER A 42 9.552 2.410 5.033 1.00 0.00 H new ATOM 0 HB2 SER A 42 7.527 2.914 3.564 1.00 0.00 H new ATOM 0 HB3 SER A 42 7.755 4.600 3.983 1.00 0.00 H new ATOM 0 HG SER A 42 8.800 4.037 2.009 1.00 0.00 H new ATOM 653 N ASP A 43 8.967 5.325 6.513 1.00 0.00 N ATOM 654 CA ASP A 43 9.489 6.444 7.309 1.00 0.00 C ATOM 655 C ASP A 43 10.178 5.959 8.598 1.00 0.00 C ATOM 656 O ASP A 43 10.949 6.699 9.216 1.00 0.00 O ATOM 657 CB ASP A 43 8.336 7.374 7.747 1.00 0.00 C ATOM 658 CG ASP A 43 7.595 8.192 6.685 1.00 0.00 C ATOM 659 OD1 ASP A 43 8.065 8.331 5.534 1.00 0.00 O ATOM 660 OD2 ASP A 43 6.508 8.734 7.033 1.00 0.00 O ATOM 0 H ASP A 43 7.950 5.359 6.441 1.00 0.00 H new ATOM 0 HA ASP A 43 10.206 6.964 6.674 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.598 6.761 8.264 1.00 0.00 H new ATOM 0 HB3 ASP A 43 8.738 8.074 8.479 1.00 0.00 H new ATOM 665 N ALA A 44 9.892 4.732 9.042 1.00 0.00 N ATOM 666 CA ALA A 44 10.486 4.082 10.210 1.00 0.00 C ATOM 667 C ALA A 44 11.450 2.966 9.792 1.00 0.00 C ATOM 668 O ALA A 44 11.957 2.236 10.639 1.00 0.00 O ATOM 669 CB ALA A 44 9.380 3.567 11.135 1.00 0.00 C ATOM 0 H ALA A 44 9.208 4.138 8.574 1.00 0.00 H new ATOM 0 HA ALA A 44 11.076 4.814 10.761 1.00 0.00 H new ATOM 0 HB1 ALA A 44 9.828 3.084 12.003 1.00 0.00 H new ATOM 0 HB2 ALA A 44 8.762 4.403 11.463 1.00 0.00 H new ATOM 0 HB3 ALA A 44 8.762 2.848 10.598 1.00 0.00 H new ATOM 675 N GLU A 45 11.725 2.846 8.490 1.00 0.00 N ATOM 676 CA GLU A 45 12.684 1.922 7.908 1.00 0.00 C ATOM 677 C GLU A 45 12.388 0.436 8.160 1.00 0.00 C ATOM 678 O GLU A 45 13.220 -0.411 7.830 1.00 0.00 O ATOM 679 CB GLU A 45 14.104 2.380 8.281 1.00 0.00 C ATOM 680 CG GLU A 45 14.535 3.566 7.404 1.00 0.00 C ATOM 681 CD GLU A 45 15.869 3.275 6.731 1.00 0.00 C ATOM 682 OE1 GLU A 45 15.953 2.276 5.975 1.00 0.00 O ATOM 683 OE2 GLU A 45 16.849 4.009 6.988 1.00 0.00 O ATOM 0 H GLU A 45 11.260 3.420 7.787 1.00 0.00 H new ATOM 0 HA GLU A 45 12.589 1.968 6.823 1.00 0.00 H new ATOM 0 HB2 GLU A 45 14.136 2.667 9.332 1.00 0.00 H new ATOM 0 HB3 GLU A 45 14.804 1.554 8.155 1.00 0.00 H new ATOM 0 HG2 GLU A 45 13.775 3.762 6.648 1.00 0.00 H new ATOM 0 HG3 GLU A 45 14.617 4.466 8.014 1.00 0.00 H new ATOM 690 N TYR A 46 11.173 0.087 8.590 1.00 0.00 N ATOM 691 CA TYR A 46 10.631 -1.273 8.618 1.00 0.00 C ATOM 692 C TYR A 46 10.386 -1.852 7.210 1.00 0.00 C ATOM 693 O TYR A 46 9.728 -2.889 7.082 1.00 0.00 O ATOM 694 CB TYR A 46 9.317 -1.291 9.416 1.00 0.00 C ATOM 695 CG TYR A 46 9.412 -0.946 10.887 1.00 0.00 C ATOM 696 CD1 TYR A 46 10.259 -1.687 11.731 1.00 0.00 C ATOM 697 CD2 TYR A 46 8.593 0.064 11.425 1.00 0.00 C ATOM 698 CE1 TYR A 46 10.298 -1.414 13.108 1.00 0.00 C ATOM 699 CE2 TYR A 46 8.610 0.333 12.804 1.00 0.00 C ATOM 700 CZ TYR A 46 9.462 -0.412 13.648 1.00 0.00 C ATOM 701 OH TYR A 46 9.469 -0.172 14.984 1.00 0.00 O ATOM 0 H TYR A 46 10.510 0.777 8.944 1.00 0.00 H new ATOM 0 HA TYR A 46 11.379 -1.903 9.099 1.00 0.00 H new ATOM 0 HB2 TYR A 46 8.624 -0.593 8.947 1.00 0.00 H new ATOM 0 HB3 TYR A 46 8.878 -2.285 9.327 1.00 0.00 H new ATOM 0 HD1 TYR A 46 10.881 -2.468 11.319 1.00 0.00 H new ATOM 0 HD2 TYR A 46 7.948 0.636 10.774 1.00 0.00 H new ATOM 0 HE1 TYR A 46 10.965 -1.968 13.752 1.00 0.00 H new ATOM 0 HE2 TYR A 46 7.976 1.104 13.215 1.00 0.00 H new ATOM 0 HH TYR A 46 8.838 0.549 15.190 1.00 0.00 H new ATOM 711 N PHE A 47 10.882 -1.208 6.149 1.00 0.00 N ATOM 712 CA PHE A 47 10.858 -1.668 4.772 1.00 0.00 C ATOM 713 C PHE A 47 12.191 -1.326 4.131 1.00 0.00 C ATOM 714 O PHE A 47 12.928 -0.445 4.593 1.00 0.00 O ATOM 715 CB PHE A 47 9.694 -1.044 3.994 1.00 0.00 C ATOM 716 CG PHE A 47 8.328 -1.507 4.442 1.00 0.00 C ATOM 717 CD1 PHE A 47 8.051 -2.881 4.543 1.00 0.00 C ATOM 718 CD2 PHE A 47 7.332 -0.572 4.764 1.00 0.00 C ATOM 719 CE1 PHE A 47 6.811 -3.322 5.024 1.00 0.00 C ATOM 720 CE2 PHE A 47 6.083 -1.019 5.216 1.00 0.00 C ATOM 721 CZ PHE A 47 5.822 -2.391 5.368 1.00 0.00 C ATOM 0 H PHE A 47 11.336 -0.299 6.242 1.00 0.00 H new ATOM 0 HA PHE A 47 10.704 -2.747 4.751 1.00 0.00 H new ATOM 0 HB2 PHE A 47 9.747 0.040 4.091 1.00 0.00 H new ATOM 0 HB3 PHE A 47 9.814 -1.275 2.936 1.00 0.00 H new ATOM 0 HD1 PHE A 47 8.799 -3.602 4.248 1.00 0.00 H new ATOM 0 HD2 PHE A 47 7.527 0.486 4.664 1.00 0.00 H new ATOM 0 HE1 PHE A 47 6.618 -4.379 5.130 1.00 0.00 H new ATOM 0 HE2 PHE A 47 5.312 -0.300 5.450 1.00 0.00 H new ATOM 0 HZ PHE A 47 4.867 -2.725 5.747 1.00 0.00 H new ATOM 731 N THR A 48 12.497 -2.046 3.061 1.00 0.00 N ATOM 732 CA THR A 48 13.740 -1.955 2.325 1.00 0.00 C ATOM 733 C THR A 48 13.701 -0.757 1.366 1.00 0.00 C ATOM 734 O THR A 48 12.648 -0.144 1.147 1.00 0.00 O ATOM 735 CB THR A 48 13.933 -3.311 1.623 1.00 0.00 C ATOM 736 OG1 THR A 48 12.745 -3.721 0.972 1.00 0.00 O ATOM 737 CG2 THR A 48 14.307 -4.381 2.655 1.00 0.00 C ATOM 0 H THR A 48 11.856 -2.737 2.670 1.00 0.00 H new ATOM 0 HA THR A 48 14.598 -1.770 2.972 1.00 0.00 H new ATOM 0 HB THR A 48 14.727 -3.194 0.886 1.00 0.00 H new ATOM 0 HG1 THR A 48 12.894 -4.584 0.532 1.00 0.00 H new ATOM 0 HG21 THR A 48 14.442 -5.339 2.153 1.00 0.00 H new ATOM 0 HG22 THR A 48 15.234 -4.098 3.153 1.00 0.00 H new ATOM 0 HG23 THR A 48 13.510 -4.468 3.394 1.00 0.00 H new ATOM 745 N LYS A 49 14.851 -0.384 0.794 1.00 0.00 N ATOM 746 CA LYS A 49 14.918 0.813 -0.043 1.00 0.00 C ATOM 747 C LYS A 49 14.211 0.616 -1.387 1.00 0.00 C ATOM 748 O LYS A 49 13.652 1.583 -1.904 1.00 0.00 O ATOM 749 CB LYS A 49 16.374 1.305 -0.214 1.00 0.00 C ATOM 750 CG LYS A 49 16.647 2.632 0.518 1.00 0.00 C ATOM 751 CD LYS A 49 15.821 3.795 -0.052 1.00 0.00 C ATOM 752 CE LYS A 49 16.127 5.116 0.656 1.00 0.00 C ATOM 753 NZ LYS A 49 14.999 6.065 0.553 1.00 0.00 N ATOM 0 H LYS A 49 15.733 -0.886 0.894 1.00 0.00 H new ATOM 0 HA LYS A 49 14.374 1.601 0.478 1.00 0.00 H new ATOM 0 HB2 LYS A 49 17.056 0.542 0.160 1.00 0.00 H new ATOM 0 HB3 LYS A 49 16.588 1.431 -1.275 1.00 0.00 H new ATOM 0 HG2 LYS A 49 16.419 2.513 1.577 1.00 0.00 H new ATOM 0 HG3 LYS A 49 17.708 2.873 0.445 1.00 0.00 H new ATOM 0 HD2 LYS A 49 16.027 3.898 -1.117 1.00 0.00 H new ATOM 0 HD3 LYS A 49 14.759 3.568 0.047 1.00 0.00 H new ATOM 0 HE2 LYS A 49 16.346 4.924 1.706 1.00 0.00 H new ATOM 0 HE3 LYS A 49 17.020 5.564 0.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 15.243 6.949 1.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 14.806 6.268 -0.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 14.153 5.648 0.991 1.00 0.00 H new ATOM 767 N GLN A 50 14.206 -0.604 -1.937 1.00 0.00 N ATOM 768 CA GLN A 50 13.607 -0.946 -3.226 1.00 0.00 C ATOM 769 C GLN A 50 12.307 -1.745 -3.045 1.00 0.00 C ATOM 770 O GLN A 50 12.075 -2.725 -3.743 1.00 0.00 O ATOM 771 CB GLN A 50 14.660 -1.629 -4.124 1.00 0.00 C ATOM 772 CG GLN A 50 15.110 -3.041 -3.725 1.00 0.00 C ATOM 773 CD GLN A 50 16.358 -3.480 -4.500 1.00 0.00 C ATOM 774 OE1 GLN A 50 16.316 -3.803 -5.690 1.00 0.00 O ATOM 775 NE2 GLN A 50 17.514 -3.470 -3.859 1.00 0.00 N ATOM 0 H GLN A 50 14.635 -1.407 -1.477 1.00 0.00 H new ATOM 0 HA GLN A 50 13.301 -0.038 -3.746 1.00 0.00 H new ATOM 0 HB2 GLN A 50 14.261 -1.675 -5.138 1.00 0.00 H new ATOM 0 HB3 GLN A 50 15.542 -0.990 -4.157 1.00 0.00 H new ATOM 0 HG2 GLN A 50 15.318 -3.068 -2.655 1.00 0.00 H new ATOM 0 HG3 GLN A 50 14.300 -3.747 -3.910 1.00 0.00 H new ATOM 0 HE21 GLN A 50 17.549 -3.203 -2.875 1.00 0.00 H new ATOM 0 HE22 GLN A 50 18.371 -3.729 -4.348 1.00 0.00 H new ATOM 784 N PHE A 51 11.479 -1.394 -2.061 1.00 0.00 N ATOM 785 CA PHE A 51 10.339 -2.200 -1.644 1.00 0.00 C ATOM 786 C PHE A 51 9.160 -2.038 -2.607 1.00 0.00 C ATOM 787 O PHE A 51 8.875 -0.925 -3.066 1.00 0.00 O ATOM 788 CB PHE A 51 9.939 -1.762 -0.235 1.00 0.00 C ATOM 789 CG PHE A 51 8.938 -2.669 0.440 1.00 0.00 C ATOM 790 CD1 PHE A 51 9.342 -3.931 0.915 1.00 0.00 C ATOM 791 CD2 PHE A 51 7.620 -2.229 0.649 1.00 0.00 C ATOM 792 CE1 PHE A 51 8.443 -4.736 1.628 1.00 0.00 C ATOM 793 CE2 PHE A 51 6.724 -3.025 1.379 1.00 0.00 C ATOM 794 CZ PHE A 51 7.145 -4.268 1.878 1.00 0.00 C ATOM 0 H PHE A 51 11.585 -0.531 -1.527 1.00 0.00 H new ATOM 0 HA PHE A 51 10.617 -3.254 -1.651 1.00 0.00 H new ATOM 0 HB2 PHE A 51 10.835 -1.706 0.383 1.00 0.00 H new ATOM 0 HB3 PHE A 51 9.523 -0.756 -0.285 1.00 0.00 H new ATOM 0 HD1 PHE A 51 10.347 -4.280 0.730 1.00 0.00 H new ATOM 0 HD2 PHE A 51 7.297 -1.279 0.248 1.00 0.00 H new ATOM 0 HE1 PHE A 51 8.748 -5.710 1.982 1.00 0.00 H new ATOM 0 HE2 PHE A 51 5.715 -2.683 1.556 1.00 0.00 H new ATOM 0 HZ PHE A 51 6.463 -4.870 2.460 1.00 0.00 H new ATOM 804 N ARG A 52 8.422 -3.120 -2.884 1.00 0.00 N ATOM 805 CA ARG A 52 7.217 -3.080 -3.709 1.00 0.00 C ATOM 806 C ARG A 52 5.990 -3.606 -2.983 1.00 0.00 C ATOM 807 O ARG A 52 6.114 -4.401 -2.049 1.00 0.00 O ATOM 808 CB ARG A 52 7.427 -3.860 -5.011 1.00 0.00 C ATOM 809 CG ARG A 52 8.373 -3.144 -5.975 1.00 0.00 C ATOM 810 CD ARG A 52 9.825 -3.626 -5.921 1.00 0.00 C ATOM 811 NE ARG A 52 10.544 -3.346 -7.175 1.00 0.00 N ATOM 812 CZ ARG A 52 10.360 -3.985 -8.338 1.00 0.00 C ATOM 813 NH1 ARG A 52 9.528 -5.021 -8.432 1.00 0.00 N ATOM 814 NH2 ARG A 52 11.018 -3.560 -9.410 1.00 0.00 N ATOM 0 H ARG A 52 8.649 -4.052 -2.538 1.00 0.00 H new ATOM 0 HA ARG A 52 7.033 -2.030 -3.938 1.00 0.00 H new ATOM 0 HB2 ARG A 52 7.828 -4.847 -4.779 1.00 0.00 H new ATOM 0 HB3 ARG A 52 6.464 -4.013 -5.498 1.00 0.00 H new ATOM 0 HG2 ARG A 52 8.000 -3.271 -6.991 1.00 0.00 H new ATOM 0 HG3 ARG A 52 8.351 -2.076 -5.759 1.00 0.00 H new ATOM 0 HD2 ARG A 52 10.338 -3.139 -5.092 1.00 0.00 H new ATOM 0 HD3 ARG A 52 9.845 -4.698 -5.723 1.00 0.00 H new ATOM 0 HE ARG A 52 11.242 -2.602 -7.157 1.00 0.00 H new ATOM 0 HH11 ARG A 52 9.017 -5.341 -7.609 1.00 0.00 H new ATOM 0 HH12 ARG A 52 9.402 -5.494 -9.327 1.00 0.00 H new ATOM 0 HH21 ARG A 52 11.649 -2.762 -9.338 1.00 0.00 H new ATOM 0 HH22 ARG A 52 10.893 -4.032 -10.306 1.00 0.00 H new ATOM 828 N VAL A 53 4.821 -3.188 -3.464 1.00 0.00 N ATOM 829 CA VAL A 53 3.494 -3.449 -2.915 1.00 0.00 C ATOM 830 C VAL A 53 2.516 -3.654 -4.069 1.00 0.00 C ATOM 831 O VAL A 53 2.787 -3.188 -5.177 1.00 0.00 O ATOM 832 CB VAL A 53 3.048 -2.251 -2.047 1.00 0.00 C ATOM 833 CG1 VAL A 53 3.916 -2.162 -0.788 1.00 0.00 C ATOM 834 CG2 VAL A 53 3.104 -0.893 -2.774 1.00 0.00 C ATOM 0 H VAL A 53 4.774 -2.617 -4.308 1.00 0.00 H new ATOM 0 HA VAL A 53 3.516 -4.344 -2.293 1.00 0.00 H new ATOM 0 HB VAL A 53 2.004 -2.443 -1.799 1.00 0.00 H new ATOM 0 HG11 VAL A 53 3.594 -1.315 -0.183 1.00 0.00 H new ATOM 0 HG12 VAL A 53 3.814 -3.080 -0.210 1.00 0.00 H new ATOM 0 HG13 VAL A 53 4.959 -2.028 -1.074 1.00 0.00 H new ATOM 0 HG21 VAL A 53 2.776 -0.104 -2.097 1.00 0.00 H new ATOM 0 HG22 VAL A 53 4.127 -0.694 -3.095 1.00 0.00 H new ATOM 0 HG23 VAL A 53 2.449 -0.919 -3.645 1.00 0.00 H new ATOM 844 N TRP A 54 1.375 -4.290 -3.815 1.00 0.00 N ATOM 845 CA TRP A 54 0.275 -4.393 -4.769 1.00 0.00 C ATOM 846 C TRP A 54 -1.050 -4.238 -4.018 1.00 0.00 C ATOM 847 O TRP A 54 -1.083 -4.391 -2.798 1.00 0.00 O ATOM 848 CB TRP A 54 0.384 -5.723 -5.533 1.00 0.00 C ATOM 849 CG TRP A 54 0.249 -6.984 -4.732 1.00 0.00 C ATOM 850 CD1 TRP A 54 -0.873 -7.728 -4.642 1.00 0.00 C ATOM 851 CD2 TRP A 54 1.255 -7.708 -3.960 1.00 0.00 C ATOM 852 NE1 TRP A 54 -0.638 -8.846 -3.873 1.00 0.00 N ATOM 853 CE2 TRP A 54 0.659 -8.888 -3.425 1.00 0.00 C ATOM 854 CE3 TRP A 54 2.627 -7.519 -3.695 1.00 0.00 C ATOM 855 CZ2 TRP A 54 1.375 -9.815 -2.655 1.00 0.00 C ATOM 856 CZ3 TRP A 54 3.357 -8.467 -2.956 1.00 0.00 C ATOM 857 CH2 TRP A 54 2.737 -9.611 -2.427 1.00 0.00 C ATOM 0 H TRP A 54 1.186 -4.755 -2.927 1.00 0.00 H new ATOM 0 HA TRP A 54 0.322 -3.597 -5.512 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -0.382 -5.731 -6.309 1.00 0.00 H new ATOM 0 HB3 TRP A 54 1.350 -5.745 -6.038 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -1.817 -7.483 -5.105 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -1.340 -9.555 -3.662 1.00 0.00 H new ATOM 0 HE3 TRP A 54 3.124 -6.634 -4.065 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.877 -10.680 -2.242 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.413 -8.313 -2.792 1.00 0.00 H new ATOM 0 HH2 TRP A 54 3.307 -10.324 -1.851 1.00 0.00 H new ATOM 868 N MET A 55 -2.137 -3.903 -4.707 1.00 0.00 N ATOM 869 CA MET A 55 -3.467 -3.797 -4.113 1.00 0.00 C ATOM 870 C MET A 55 -4.023 -5.172 -3.750 1.00 0.00 C ATOM 871 O MET A 55 -3.628 -6.188 -4.323 1.00 0.00 O ATOM 872 CB MET A 55 -4.419 -3.087 -5.088 1.00 0.00 C ATOM 873 CG MET A 55 -4.442 -1.575 -4.921 1.00 0.00 C ATOM 874 SD MET A 55 -5.659 -0.832 -6.036 1.00 0.00 S ATOM 875 CE MET A 55 -5.079 0.870 -5.981 1.00 0.00 C ATOM 0 H MET A 55 -2.119 -3.695 -5.705 1.00 0.00 H new ATOM 0 HA MET A 55 -3.384 -3.214 -3.196 1.00 0.00 H new ATOM 0 HB2 MET A 55 -4.125 -3.327 -6.110 1.00 0.00 H new ATOM 0 HB3 MET A 55 -5.427 -3.476 -4.946 1.00 0.00 H new ATOM 0 HG2 MET A 55 -4.683 -1.321 -3.889 1.00 0.00 H new ATOM 0 HG3 MET A 55 -3.453 -1.165 -5.127 1.00 0.00 H new ATOM 0 HE1 MET A 55 -5.701 1.487 -6.629 1.00 0.00 H new ATOM 0 HE2 MET A 55 -5.139 1.242 -4.958 1.00 0.00 H new ATOM 0 HE3 MET A 55 -4.045 0.913 -6.322 1.00 0.00 H new ATOM 885 N THR A 56 -4.984 -5.212 -2.826 1.00 0.00 N ATOM 886 CA THR A 56 -5.679 -6.436 -2.487 1.00 0.00 C ATOM 887 C THR A 56 -6.345 -7.030 -3.731 1.00 0.00 C ATOM 888 O THR A 56 -6.893 -6.307 -4.564 1.00 0.00 O ATOM 889 CB THR A 56 -6.649 -6.184 -1.330 1.00 0.00 C ATOM 890 OG1 THR A 56 -7.438 -5.018 -1.471 1.00 0.00 O ATOM 891 CG2 THR A 56 -5.913 -6.050 -0.003 1.00 0.00 C ATOM 0 H THR A 56 -5.295 -4.396 -2.299 1.00 0.00 H new ATOM 0 HA THR A 56 -4.970 -7.186 -2.137 1.00 0.00 H new ATOM 0 HB THR A 56 -7.302 -7.057 -1.348 1.00 0.00 H new ATOM 0 HG1 THR A 56 -8.030 -4.928 -0.695 1.00 0.00 H new ATOM 0 HG21 THR A 56 -6.633 -5.872 0.796 1.00 0.00 H new ATOM 0 HG22 THR A 56 -5.363 -6.968 0.202 1.00 0.00 H new ATOM 0 HG23 THR A 56 -5.216 -5.214 -0.056 1.00 0.00 H new ATOM 899 N GLY A 57 -6.263 -8.351 -3.873 1.00 0.00 N ATOM 900 CA GLY A 57 -6.730 -9.088 -5.031 1.00 0.00 C ATOM 901 C GLY A 57 -5.729 -9.078 -6.187 1.00 0.00 C ATOM 902 O GLY A 57 -5.685 -10.071 -6.918 1.00 0.00 O ATOM 0 H GLY A 57 -5.855 -8.952 -3.157 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -6.933 -10.119 -4.741 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -7.674 -8.661 -5.371 1.00 0.00 H new ATOM 906 N GLU A 58 -4.929 -8.024 -6.367 1.00 0.00 N ATOM 907 CA GLU A 58 -4.107 -7.872 -7.563 1.00 0.00 C ATOM 908 C GLU A 58 -2.907 -8.823 -7.561 1.00 0.00 C ATOM 909 O GLU A 58 -2.579 -9.469 -6.562 1.00 0.00 O ATOM 910 CB GLU A 58 -3.659 -6.413 -7.759 1.00 0.00 C ATOM 911 CG GLU A 58 -4.856 -5.476 -7.990 1.00 0.00 C ATOM 912 CD GLU A 58 -4.499 -4.171 -8.704 1.00 0.00 C ATOM 913 OE1 GLU A 58 -3.314 -3.758 -8.745 1.00 0.00 O ATOM 914 OE2 GLU A 58 -5.413 -3.567 -9.304 1.00 0.00 O ATOM 0 H GLU A 58 -4.835 -7.262 -5.695 1.00 0.00 H new ATOM 0 HA GLU A 58 -4.733 -8.145 -8.412 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -3.102 -6.083 -6.882 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -2.980 -6.352 -8.609 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -5.609 -6.004 -8.575 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -5.309 -5.239 -7.027 1.00 0.00 H new ATOM 921 N SER A 59 -2.236 -8.934 -8.703 1.00 0.00 N ATOM 922 CA SER A 59 -1.042 -9.707 -8.893 1.00 0.00 C ATOM 923 C SER A 59 0.153 -9.017 -8.237 1.00 0.00 C ATOM 924 O SER A 59 0.498 -7.883 -8.573 1.00 0.00 O ATOM 925 CB SER A 59 -0.854 -9.857 -10.402 1.00 0.00 C ATOM 926 OG SER A 59 -1.224 -8.696 -11.126 1.00 0.00 O ATOM 0 H SER A 59 -2.536 -8.459 -9.555 1.00 0.00 H new ATOM 0 HA SER A 59 -1.122 -10.688 -8.425 1.00 0.00 H new ATOM 0 HB2 SER A 59 0.190 -10.091 -10.611 1.00 0.00 H new ATOM 0 HB3 SER A 59 -1.446 -10.702 -10.754 1.00 0.00 H new ATOM 0 HG SER A 59 -1.081 -8.848 -12.084 1.00 0.00 H new ATOM 932 N MET A 60 0.854 -9.756 -7.377 1.00 0.00 N ATOM 933 CA MET A 60 2.197 -9.412 -6.922 1.00 0.00 C ATOM 934 C MET A 60 3.122 -9.170 -8.111 1.00 0.00 C ATOM 935 O MET A 60 3.966 -8.281 -8.071 1.00 0.00 O ATOM 936 CB MET A 60 2.722 -10.588 -6.106 1.00 0.00 C ATOM 937 CG MET A 60 4.167 -10.462 -5.619 1.00 0.00 C ATOM 938 SD MET A 60 4.933 -12.073 -5.272 1.00 0.00 S ATOM 939 CE MET A 60 3.706 -12.815 -4.151 1.00 0.00 C ATOM 0 H MET A 60 0.498 -10.622 -6.972 1.00 0.00 H new ATOM 0 HA MET A 60 2.165 -8.501 -6.325 1.00 0.00 H new ATOM 0 HB2 MET A 60 2.076 -10.723 -5.239 1.00 0.00 H new ATOM 0 HB3 MET A 60 2.638 -11.492 -6.709 1.00 0.00 H new ATOM 0 HG2 MET A 60 4.756 -9.939 -6.373 1.00 0.00 H new ATOM 0 HG3 MET A 60 4.190 -9.851 -4.716 1.00 0.00 H new ATOM 0 HE1 MET A 60 3.837 -13.897 -4.133 1.00 0.00 H new ATOM 0 HE2 MET A 60 3.843 -12.416 -3.146 1.00 0.00 H new ATOM 0 HE3 MET A 60 2.702 -12.577 -4.502 1.00 0.00 H new ATOM 949 N GLU A 61 2.973 -9.943 -9.181 1.00 0.00 N ATOM 950 CA GLU A 61 3.796 -9.773 -10.370 1.00 0.00 C ATOM 951 C GLU A 61 3.538 -8.452 -11.106 1.00 0.00 C ATOM 952 O GLU A 61 4.311 -8.121 -12.001 1.00 0.00 O ATOM 953 CB GLU A 61 3.634 -10.982 -11.293 1.00 0.00 C ATOM 954 CG GLU A 61 4.515 -12.135 -10.793 1.00 0.00 C ATOM 955 CD GLU A 61 4.747 -13.158 -11.896 1.00 0.00 C ATOM 956 OE1 GLU A 61 5.411 -12.797 -12.897 1.00 0.00 O ATOM 957 OE2 GLU A 61 4.238 -14.297 -11.762 1.00 0.00 O ATOM 0 H GLU A 61 2.287 -10.695 -9.248 1.00 0.00 H new ATOM 0 HA GLU A 61 4.833 -9.716 -10.041 1.00 0.00 H new ATOM 0 HB2 GLU A 61 2.590 -11.294 -11.320 1.00 0.00 H new ATOM 0 HB3 GLU A 61 3.913 -10.714 -12.312 1.00 0.00 H new ATOM 0 HG2 GLU A 61 5.472 -11.744 -10.447 1.00 0.00 H new ATOM 0 HG3 GLU A 61 4.040 -12.617 -9.938 1.00 0.00 H new ATOM 964 N SER A 62 2.508 -7.686 -10.742 1.00 0.00 N ATOM 965 CA SER A 62 2.264 -6.344 -11.255 1.00 0.00 C ATOM 966 C SER A 62 2.356 -5.309 -10.119 1.00 0.00 C ATOM 967 O SER A 62 1.843 -4.191 -10.252 1.00 0.00 O ATOM 968 CB SER A 62 0.932 -6.346 -12.018 1.00 0.00 C ATOM 969 OG SER A 62 0.977 -5.396 -13.064 1.00 0.00 O ATOM 0 H SER A 62 1.807 -7.992 -10.067 1.00 0.00 H new ATOM 0 HA SER A 62 3.033 -6.044 -11.967 1.00 0.00 H new ATOM 0 HB2 SER A 62 0.737 -7.338 -12.424 1.00 0.00 H new ATOM 0 HB3 SER A 62 0.113 -6.113 -11.338 1.00 0.00 H new ATOM 0 HG SER A 62 0.125 -5.402 -13.549 1.00 0.00 H new ATOM 975 N ALA A 63 3.009 -5.675 -9.006 1.00 0.00 N ATOM 976 CA ALA A 63 3.353 -4.790 -7.904 1.00 0.00 C ATOM 977 C ALA A 63 4.154 -3.583 -8.403 1.00 0.00 C ATOM 978 O ALA A 63 4.782 -3.612 -9.465 1.00 0.00 O ATOM 979 CB ALA A 63 4.149 -5.576 -6.841 1.00 0.00 C ATOM 0 H ALA A 63 3.320 -6.634 -8.852 1.00 0.00 H new ATOM 0 HA ALA A 63 2.435 -4.413 -7.453 1.00 0.00 H new ATOM 0 HB1 ALA A 63 4.407 -4.913 -6.015 1.00 0.00 H new ATOM 0 HB2 ALA A 63 3.542 -6.401 -6.468 1.00 0.00 H new ATOM 0 HB3 ALA A 63 5.062 -5.970 -7.288 1.00 0.00 H new ATOM 985 N VAL A 64 4.170 -2.528 -7.597 1.00 0.00 N ATOM 986 CA VAL A 64 4.777 -1.245 -7.918 1.00 0.00 C ATOM 987 C VAL A 64 5.723 -0.844 -6.793 1.00 0.00 C ATOM 988 O VAL A 64 5.597 -1.343 -5.671 1.00 0.00 O ATOM 989 CB VAL A 64 3.673 -0.201 -8.179 1.00 0.00 C ATOM 990 CG1 VAL A 64 2.731 -0.637 -9.305 1.00 0.00 C ATOM 991 CG2 VAL A 64 2.809 0.087 -6.946 1.00 0.00 C ATOM 0 H VAL A 64 3.745 -2.545 -6.670 1.00 0.00 H new ATOM 0 HA VAL A 64 5.369 -1.313 -8.831 1.00 0.00 H new ATOM 0 HB VAL A 64 4.214 0.704 -8.458 1.00 0.00 H new ATOM 0 HG11 VAL A 64 1.968 0.126 -9.457 1.00 0.00 H new ATOM 0 HG12 VAL A 64 3.300 -0.769 -10.225 1.00 0.00 H new ATOM 0 HG13 VAL A 64 2.253 -1.579 -9.035 1.00 0.00 H new ATOM 0 HG21 VAL A 64 2.052 0.830 -7.198 1.00 0.00 H new ATOM 0 HG22 VAL A 64 2.322 -0.832 -6.620 1.00 0.00 H new ATOM 0 HG23 VAL A 64 3.438 0.468 -6.142 1.00 0.00 H new ATOM 1001 N LEU A 65 6.670 0.057 -7.071 1.00 0.00 N ATOM 1002 CA LEU A 65 7.529 0.634 -6.049 1.00 0.00 C ATOM 1003 C LEU A 65 6.652 1.391 -5.074 1.00 0.00 C ATOM 1004 O LEU A 65 5.983 2.352 -5.458 1.00 0.00 O ATOM 1005 CB LEU A 65 8.613 1.539 -6.659 1.00 0.00 C ATOM 1006 CG LEU A 65 9.922 0.800 -7.008 1.00 0.00 C ATOM 1007 CD1 LEU A 65 10.882 1.775 -7.694 1.00 0.00 C ATOM 1008 CD2 LEU A 65 10.624 0.225 -5.763 1.00 0.00 C ATOM 0 H LEU A 65 6.858 0.403 -8.012 1.00 0.00 H new ATOM 0 HA LEU A 65 8.063 -0.160 -5.526 1.00 0.00 H new ATOM 0 HB2 LEU A 65 8.218 2.004 -7.562 1.00 0.00 H new ATOM 0 HB3 LEU A 65 8.837 2.343 -5.958 1.00 0.00 H new ATOM 0 HG LEU A 65 9.660 -0.030 -7.663 1.00 0.00 H new ATOM 0 HD11 LEU A 65 11.809 1.258 -7.943 1.00 0.00 H new ATOM 0 HD12 LEU A 65 10.423 2.156 -8.606 1.00 0.00 H new ATOM 0 HD13 LEU A 65 11.099 2.605 -7.022 1.00 0.00 H new ATOM 0 HD21 LEU A 65 11.539 -0.285 -6.064 1.00 0.00 H new ATOM 0 HD22 LEU A 65 10.869 1.036 -5.077 1.00 0.00 H new ATOM 0 HD23 LEU A 65 9.961 -0.483 -5.266 1.00 0.00 H new ATOM 1020 N LEU A 66 6.695 0.971 -3.807 1.00 0.00 N ATOM 1021 CA LEU A 66 6.044 1.684 -2.704 1.00 0.00 C ATOM 1022 C LEU A 66 6.403 3.170 -2.752 1.00 0.00 C ATOM 1023 O LEU A 66 5.560 4.020 -2.495 1.00 0.00 O ATOM 1024 CB LEU A 66 6.455 1.065 -1.349 1.00 0.00 C ATOM 1025 CG LEU A 66 5.917 1.832 -0.114 1.00 0.00 C ATOM 1026 CD1 LEU A 66 4.386 1.925 -0.091 1.00 0.00 C ATOM 1027 CD2 LEU A 66 6.367 1.165 1.191 1.00 0.00 C ATOM 0 H LEU A 66 7.184 0.124 -3.516 1.00 0.00 H new ATOM 0 HA LEU A 66 4.964 1.587 -2.810 1.00 0.00 H new ATOM 0 HB2 LEU A 66 6.098 0.036 -1.308 1.00 0.00 H new ATOM 0 HB3 LEU A 66 7.543 1.027 -1.294 1.00 0.00 H new ATOM 0 HG LEU A 66 6.330 2.837 -0.194 1.00 0.00 H new ATOM 0 HD11 LEU A 66 4.068 2.472 0.796 1.00 0.00 H new ATOM 0 HD12 LEU A 66 4.040 2.447 -0.983 1.00 0.00 H new ATOM 0 HD13 LEU A 66 3.961 0.922 -0.070 1.00 0.00 H new ATOM 0 HD21 LEU A 66 5.975 1.725 2.040 1.00 0.00 H new ATOM 0 HD22 LEU A 66 5.991 0.143 1.226 1.00 0.00 H new ATOM 0 HD23 LEU A 66 7.456 1.153 1.237 1.00 0.00 H new ATOM 1039 N THR A 67 7.632 3.494 -3.133 1.00 0.00 N ATOM 1040 CA THR A 67 8.147 4.851 -3.133 1.00 0.00 C ATOM 1041 C THR A 67 7.467 5.728 -4.194 1.00 0.00 C ATOM 1042 O THR A 67 7.392 6.943 -4.023 1.00 0.00 O ATOM 1043 CB THR A 67 9.671 4.751 -3.291 1.00 0.00 C ATOM 1044 OG1 THR A 67 10.013 3.812 -4.299 1.00 0.00 O ATOM 1045 CG2 THR A 67 10.274 4.245 -1.974 1.00 0.00 C ATOM 0 H THR A 67 8.310 2.804 -3.457 1.00 0.00 H new ATOM 0 HA THR A 67 7.917 5.357 -2.196 1.00 0.00 H new ATOM 0 HB THR A 67 10.053 5.736 -3.558 1.00 0.00 H new ATOM 0 HG1 THR A 67 10.988 3.765 -4.385 1.00 0.00 H new ATOM 0 HG21 THR A 67 11.357 4.170 -2.075 1.00 0.00 H new ATOM 0 HG22 THR A 67 10.032 4.942 -1.171 1.00 0.00 H new ATOM 0 HG23 THR A 67 9.863 3.263 -1.739 1.00 0.00 H new ATOM 1053 N ASP A 68 6.903 5.139 -5.255 1.00 0.00 N ATOM 1054 CA ASP A 68 6.084 5.879 -6.214 1.00 0.00 C ATOM 1055 C ASP A 68 4.635 5.925 -5.751 1.00 0.00 C ATOM 1056 O ASP A 68 3.957 6.919 -5.977 1.00 0.00 O ATOM 1057 CB ASP A 68 6.187 5.293 -7.628 1.00 0.00 C ATOM 1058 CG ASP A 68 6.801 6.334 -8.565 1.00 0.00 C ATOM 1059 OD1 ASP A 68 6.220 7.424 -8.769 1.00 0.00 O ATOM 1060 OD2 ASP A 68 7.922 6.082 -9.063 1.00 0.00 O ATOM 0 H ASP A 68 7.001 4.147 -5.469 1.00 0.00 H new ATOM 0 HA ASP A 68 6.470 6.897 -6.260 1.00 0.00 H new ATOM 0 HB2 ASP A 68 6.800 4.392 -7.616 1.00 0.00 H new ATOM 0 HB3 ASP A 68 5.199 5.003 -7.986 1.00 0.00 H new ATOM 1065 N VAL A 69 4.152 4.923 -5.014 1.00 0.00 N ATOM 1066 CA VAL A 69 2.855 5.026 -4.343 1.00 0.00 C ATOM 1067 C VAL A 69 2.889 6.196 -3.343 1.00 0.00 C ATOM 1068 O VAL A 69 1.920 6.947 -3.256 1.00 0.00 O ATOM 1069 CB VAL A 69 2.438 3.671 -3.737 1.00 0.00 C ATOM 1070 CG1 VAL A 69 1.017 3.708 -3.177 1.00 0.00 C ATOM 1071 CG2 VAL A 69 2.463 2.560 -4.796 1.00 0.00 C ATOM 0 H VAL A 69 4.635 4.037 -4.867 1.00 0.00 H new ATOM 0 HA VAL A 69 2.070 5.259 -5.062 1.00 0.00 H new ATOM 0 HB VAL A 69 3.154 3.471 -2.940 1.00 0.00 H new ATOM 0 HG11 VAL A 69 0.765 2.733 -2.760 1.00 0.00 H new ATOM 0 HG12 VAL A 69 0.954 4.464 -2.395 1.00 0.00 H new ATOM 0 HG13 VAL A 69 0.317 3.953 -3.976 1.00 0.00 H new ATOM 0 HG21 VAL A 69 2.165 1.616 -4.340 1.00 0.00 H new ATOM 0 HG22 VAL A 69 1.771 2.809 -5.601 1.00 0.00 H new ATOM 0 HG23 VAL A 69 3.471 2.465 -5.200 1.00 0.00 H new ATOM 1081 N LEU A 70 4.021 6.442 -2.673 1.00 0.00 N ATOM 1082 CA LEU A 70 4.269 7.619 -1.837 1.00 0.00 C ATOM 1083 C LEU A 70 4.243 8.946 -2.611 1.00 0.00 C ATOM 1084 O LEU A 70 3.953 9.984 -2.010 1.00 0.00 O ATOM 1085 CB LEU A 70 5.606 7.439 -1.113 1.00 0.00 C ATOM 1086 CG LEU A 70 5.462 6.939 0.325 1.00 0.00 C ATOM 1087 CD1 LEU A 70 4.678 5.643 0.408 1.00 0.00 C ATOM 1088 CD2 LEU A 70 6.853 6.702 0.885 1.00 0.00 C ATOM 0 H LEU A 70 4.816 5.804 -2.700 1.00 0.00 H new ATOM 0 HA LEU A 70 3.451 7.687 -1.120 1.00 0.00 H new ATOM 0 HB2 LEU A 70 6.221 6.735 -1.674 1.00 0.00 H new ATOM 0 HB3 LEU A 70 6.137 8.391 -1.106 1.00 0.00 H new ATOM 0 HG LEU A 70 4.918 7.692 0.895 1.00 0.00 H new ATOM 0 HD11 LEU A 70 4.603 5.329 1.449 1.00 0.00 H new ATOM 0 HD12 LEU A 70 3.678 5.796 0.002 1.00 0.00 H new ATOM 0 HD13 LEU A 70 5.189 4.871 -0.168 1.00 0.00 H new ATOM 0 HD21 LEU A 70 6.776 6.344 1.912 1.00 0.00 H new ATOM 0 HD22 LEU A 70 7.367 5.956 0.279 1.00 0.00 H new ATOM 0 HD23 LEU A 70 7.416 7.635 0.867 1.00 0.00 H new ATOM 1100 N ARG A 71 4.527 8.949 -3.918 1.00 0.00 N ATOM 1101 CA ARG A 71 4.356 10.104 -4.796 1.00 0.00 C ATOM 1102 C ARG A 71 2.895 10.223 -5.232 1.00 0.00 C ATOM 1103 O ARG A 71 2.353 11.324 -5.300 1.00 0.00 O ATOM 1104 CB ARG A 71 5.317 9.944 -5.991 1.00 0.00 C ATOM 1105 CG ARG A 71 5.225 11.083 -7.009 1.00 0.00 C ATOM 1106 CD ARG A 71 6.404 11.034 -7.994 1.00 0.00 C ATOM 1107 NE ARG A 71 6.037 11.434 -9.368 1.00 0.00 N ATOM 1108 CZ ARG A 71 6.401 12.542 -10.030 1.00 0.00 C ATOM 1109 NH1 ARG A 71 7.001 13.549 -9.411 1.00 0.00 N ATOM 1110 NH2 ARG A 71 6.168 12.664 -11.331 1.00 0.00 N ATOM 0 H ARG A 71 4.890 8.128 -4.402 1.00 0.00 H new ATOM 0 HA ARG A 71 4.600 11.030 -4.275 1.00 0.00 H new ATOM 0 HB2 ARG A 71 6.339 9.883 -5.618 1.00 0.00 H new ATOM 0 HB3 ARG A 71 5.104 9.001 -6.494 1.00 0.00 H new ATOM 0 HG2 ARG A 71 4.285 11.012 -7.557 1.00 0.00 H new ATOM 0 HG3 ARG A 71 5.219 12.041 -6.489 1.00 0.00 H new ATOM 0 HD2 ARG A 71 7.197 11.688 -7.633 1.00 0.00 H new ATOM 0 HD3 ARG A 71 6.809 10.022 -8.014 1.00 0.00 H new ATOM 0 HE ARG A 71 5.432 10.788 -9.876 1.00 0.00 H new ATOM 0 HH11 ARG A 71 7.195 13.490 -8.411 1.00 0.00 H new ATOM 0 HH12 ARG A 71 7.269 14.382 -9.934 1.00 0.00 H new ATOM 0 HH21 ARG A 71 5.707 11.910 -11.839 1.00 0.00 H new ATOM 0 HH22 ARG A 71 6.450 13.512 -11.822 1.00 0.00 H new ATOM 1124 N LEU A 72 2.242 9.104 -5.547 1.00 0.00 N ATOM 1125 CA LEU A 72 0.845 9.072 -5.979 1.00 0.00 C ATOM 1126 C LEU A 72 -0.074 9.487 -4.828 1.00 0.00 C ATOM 1127 O LEU A 72 -1.098 10.123 -5.066 1.00 0.00 O ATOM 1128 CB LEU A 72 0.482 7.675 -6.529 1.00 0.00 C ATOM 1129 CG LEU A 72 1.254 7.346 -7.829 1.00 0.00 C ATOM 1130 CD1 LEU A 72 1.365 5.840 -8.086 1.00 0.00 C ATOM 1131 CD2 LEU A 72 0.606 8.015 -9.044 1.00 0.00 C ATOM 0 H LEU A 72 2.675 8.181 -5.509 1.00 0.00 H new ATOM 0 HA LEU A 72 0.705 9.788 -6.789 1.00 0.00 H new ATOM 0 HB2 LEU A 72 0.703 6.920 -5.775 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -0.590 7.628 -6.722 1.00 0.00 H new ATOM 0 HG LEU A 72 2.260 7.741 -7.685 1.00 0.00 H new ATOM 0 HD11 LEU A 72 1.916 5.668 -9.011 1.00 0.00 H new ATOM 0 HD12 LEU A 72 1.891 5.367 -7.257 1.00 0.00 H new ATOM 0 HD13 LEU A 72 0.367 5.411 -8.174 1.00 0.00 H new ATOM 0 HD21 LEU A 72 1.171 7.765 -9.942 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -0.419 7.661 -9.151 1.00 0.00 H new ATOM 0 HD23 LEU A 72 0.604 9.096 -8.906 1.00 0.00 H new ATOM 1143 N SER A 73 0.271 9.140 -3.587 1.00 0.00 N ATOM 1144 CA SER A 73 -0.380 9.616 -2.377 1.00 0.00 C ATOM 1145 C SER A 73 -0.041 11.099 -2.253 1.00 0.00 C ATOM 1146 O SER A 73 1.118 11.475 -2.069 1.00 0.00 O ATOM 1147 CB SER A 73 0.024 8.732 -1.176 1.00 0.00 C ATOM 1148 OG SER A 73 -0.024 9.377 0.080 1.00 0.00 O ATOM 0 H SER A 73 1.039 8.497 -3.396 1.00 0.00 H new ATOM 0 HA SER A 73 -1.466 9.532 -2.408 1.00 0.00 H new ATOM 0 HB2 SER A 73 -0.632 7.862 -1.147 1.00 0.00 H new ATOM 0 HB3 SER A 73 1.036 8.362 -1.340 1.00 0.00 H new ATOM 0 HG SER A 73 0.244 8.747 0.781 1.00 0.00 H new