USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=13 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= -1.56 K(o=-0.95,f=-12!) USER MOD Set 1.2: A 76 LYS NZ :NH3+ 173:sc= 0.613 (180deg=0) USER MOD Single : A 12 SER OG : rot 2:sc= 0.705 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 180:sc= -0.608 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0.191 X(o=0.19,f=0) USER MOD Single : A 33 GLN : amide:sc= -0.0881 X(o=-0.088,f=0) USER MOD Single : A 37 CYS SG : rot 91:sc= 0.964 USER MOD Single : A 38 TYR OH : rot 180:sc= -0.296 USER MOD Single : A 44 MET CE :methyl 180:sc= -2.14 (180deg=-2.14) USER MOD Single : A 47 GLN : amide:sc= -0.0177 X(o=-0.018,f=0) USER MOD Single : A 59 CYS SG : rot 180:sc= 0 USER MOD Single : A 63 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 68 TYR OH : rot 30:sc= -0.174 USER MOD Single : A 69 MET CE :methyl 150:sc= -0.0638 (180deg=-1.02) USER MOD Single : A 74 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 118 N SER A 12 -10.835 18.409 -1.042 1.00 0.00 N ATOM 119 CA SER A 12 -10.075 17.577 -0.126 1.00 0.00 C ATOM 120 C SER A 12 -10.996 16.548 0.534 1.00 0.00 C ATOM 121 O SER A 12 -10.566 15.442 0.856 1.00 0.00 O ATOM 122 CB SER A 12 -9.376 18.425 0.939 1.00 0.00 C ATOM 123 OG SER A 12 -9.494 19.820 0.672 1.00 0.00 O ATOM 0 HA SER A 12 -9.307 17.054 -0.696 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.805 18.205 1.917 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.322 18.152 0.985 1.00 0.00 H new ATOM 0 HG SER A 12 -10.037 19.954 -0.133 1.00 0.00 H new ATOM 129 N THR A 13 -12.245 16.951 0.716 1.00 0.00 N ATOM 130 CA THR A 13 -13.230 16.079 1.332 1.00 0.00 C ATOM 131 C THR A 13 -13.159 14.678 0.720 1.00 0.00 C ATOM 132 O THR A 13 -12.900 13.702 1.422 1.00 0.00 O ATOM 133 CB THR A 13 -14.603 16.738 1.186 1.00 0.00 C ATOM 134 OG1 THR A 13 -14.669 17.650 2.279 1.00 0.00 O ATOM 135 CG2 THR A 13 -15.752 15.761 1.445 1.00 0.00 C ATOM 0 H THR A 13 -12.597 17.870 0.448 1.00 0.00 H new ATOM 0 HA THR A 13 -13.030 15.945 2.395 1.00 0.00 H new ATOM 0 HB THR A 13 -14.700 17.155 0.184 1.00 0.00 H new ATOM 0 HG1 THR A 13 -15.528 18.122 2.260 1.00 0.00 H new ATOM 0 HG21 THR A 13 -16.704 16.279 1.328 1.00 0.00 H new ATOM 0 HG22 THR A 13 -15.697 14.938 0.732 1.00 0.00 H new ATOM 0 HG23 THR A 13 -15.674 15.369 2.459 1.00 0.00 H new ATOM 143 N ALA A 14 -13.395 14.625 -0.583 1.00 0.00 N ATOM 144 CA ALA A 14 -13.362 13.360 -1.298 1.00 0.00 C ATOM 145 C ALA A 14 -12.197 12.515 -0.776 1.00 0.00 C ATOM 146 O ALA A 14 -12.319 11.298 -0.646 1.00 0.00 O ATOM 147 CB ALA A 14 -13.262 13.626 -2.801 1.00 0.00 C ATOM 0 H ALA A 14 -13.610 15.437 -1.162 1.00 0.00 H new ATOM 0 HA ALA A 14 -14.280 12.798 -1.127 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -13.237 12.678 -3.338 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -14.127 14.204 -3.126 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -12.351 14.186 -3.012 1.00 0.00 H new ATOM 153 N ALA A 15 -11.096 13.194 -0.492 1.00 0.00 N ATOM 154 CA ALA A 15 -9.911 12.521 0.012 1.00 0.00 C ATOM 155 C ALA A 15 -10.196 11.976 1.413 1.00 0.00 C ATOM 156 O ALA A 15 -10.005 10.789 1.672 1.00 0.00 O ATOM 157 CB ALA A 15 -8.726 13.489 -0.007 1.00 0.00 C ATOM 0 H ALA A 15 -10.999 14.204 -0.601 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.651 11.675 -0.624 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -7.837 12.984 0.371 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -8.546 13.824 -1.029 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -8.949 14.350 0.623 1.00 0.00 H new ATOM 163 N VAL A 16 -10.650 12.870 2.280 1.00 0.00 N ATOM 164 CA VAL A 16 -10.964 12.494 3.648 1.00 0.00 C ATOM 165 C VAL A 16 -11.837 11.237 3.639 1.00 0.00 C ATOM 166 O VAL A 16 -11.651 10.342 4.462 1.00 0.00 O ATOM 167 CB VAL A 16 -11.616 13.670 4.377 1.00 0.00 C ATOM 168 CG1 VAL A 16 -11.806 13.356 5.863 1.00 0.00 C ATOM 169 CG2 VAL A 16 -10.802 14.952 4.187 1.00 0.00 C ATOM 0 H VAL A 16 -10.808 13.854 2.061 1.00 0.00 H new ATOM 0 HA VAL A 16 -10.054 12.253 4.197 1.00 0.00 H new ATOM 0 HB VAL A 16 -12.601 13.831 3.940 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -12.271 14.208 6.358 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -12.446 12.480 5.971 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -10.837 13.156 6.319 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -11.287 15.773 4.715 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -9.798 14.808 4.585 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -10.741 15.190 3.125 1.00 0.00 H new ATOM 179 N ALA A 17 -12.771 11.211 2.699 1.00 0.00 N ATOM 180 CA ALA A 17 -13.673 10.079 2.573 1.00 0.00 C ATOM 181 C ALA A 17 -12.903 8.878 2.019 1.00 0.00 C ATOM 182 O ALA A 17 -12.814 7.839 2.671 1.00 0.00 O ATOM 183 CB ALA A 17 -14.860 10.469 1.689 1.00 0.00 C ATOM 0 H ALA A 17 -12.922 11.955 2.018 1.00 0.00 H new ATOM 0 HA ALA A 17 -14.071 9.794 3.547 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -15.537 9.620 1.594 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -15.390 11.307 2.141 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -14.499 10.758 0.702 1.00 0.00 H new ATOM 189 N VAL A 18 -12.368 9.061 0.821 1.00 0.00 N ATOM 190 CA VAL A 18 -11.609 8.005 0.172 1.00 0.00 C ATOM 191 C VAL A 18 -10.571 7.453 1.151 1.00 0.00 C ATOM 192 O VAL A 18 -10.222 6.275 1.092 1.00 0.00 O ATOM 193 CB VAL A 18 -10.987 8.529 -1.124 1.00 0.00 C ATOM 194 CG1 VAL A 18 -9.545 8.986 -0.895 1.00 0.00 C ATOM 195 CG2 VAL A 18 -11.059 7.476 -2.232 1.00 0.00 C ATOM 0 H VAL A 18 -12.445 9.924 0.283 1.00 0.00 H new ATOM 0 HA VAL A 18 -12.265 7.180 -0.107 1.00 0.00 H new ATOM 0 HB VAL A 18 -11.565 9.395 -1.447 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -9.127 9.354 -1.832 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -9.530 9.784 -0.153 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -8.950 8.146 -0.537 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -10.610 7.874 -3.142 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -10.517 6.583 -1.921 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -12.101 7.220 -2.423 1.00 0.00 H new ATOM 205 N LEU A 19 -10.108 8.329 2.030 1.00 0.00 N ATOM 206 CA LEU A 19 -9.118 7.944 3.021 1.00 0.00 C ATOM 207 C LEU A 19 -9.804 7.164 4.145 1.00 0.00 C ATOM 208 O LEU A 19 -9.259 6.182 4.646 1.00 0.00 O ATOM 209 CB LEU A 19 -8.342 9.169 3.508 1.00 0.00 C ATOM 210 CG LEU A 19 -7.375 9.794 2.501 1.00 0.00 C ATOM 211 CD1 LEU A 19 -6.758 11.079 3.058 1.00 0.00 C ATOM 212 CD2 LEU A 19 -6.308 8.787 2.067 1.00 0.00 C ATOM 0 H LEU A 19 -10.400 9.305 2.077 1.00 0.00 H new ATOM 0 HA LEU A 19 -8.375 7.280 2.579 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -9.059 9.931 3.814 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.778 8.887 4.397 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.940 10.068 1.610 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.075 11.503 2.322 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.548 11.797 3.276 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.211 10.853 3.973 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.634 9.257 1.351 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.741 8.459 2.938 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.788 7.926 1.602 1.00 0.00 H new ATOM 224 N LYS A 20 -10.990 7.630 4.507 1.00 0.00 N ATOM 225 CA LYS A 20 -11.756 6.989 5.561 1.00 0.00 C ATOM 226 C LYS A 20 -12.112 5.564 5.133 1.00 0.00 C ATOM 227 O LYS A 20 -11.986 4.626 5.919 1.00 0.00 O ATOM 228 CB LYS A 20 -12.972 7.840 5.934 1.00 0.00 C ATOM 229 CG LYS A 20 -13.212 7.822 7.445 1.00 0.00 C ATOM 230 CD LYS A 20 -12.971 9.204 8.055 1.00 0.00 C ATOM 231 CE LYS A 20 -12.298 9.089 9.425 1.00 0.00 C ATOM 232 NZ LYS A 20 -11.271 10.142 9.588 1.00 0.00 N ATOM 0 H LYS A 20 -11.439 8.445 4.089 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.160 6.910 6.470 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -12.819 8.866 5.599 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -13.855 7.464 5.417 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.234 7.503 7.651 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -12.550 7.093 7.913 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.345 9.796 7.387 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.919 9.732 8.155 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -13.046 9.177 10.213 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.839 8.106 9.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -10.824 10.050 10.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -10.548 10.040 8.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -11.718 11.078 9.509 1.00 0.00 H new ATOM 246 N ARG A 21 -12.549 5.446 3.888 1.00 0.00 N ATOM 247 CA ARG A 21 -12.924 4.151 3.346 1.00 0.00 C ATOM 248 C ARG A 21 -11.705 3.227 3.289 1.00 0.00 C ATOM 249 O ARG A 21 -11.751 2.102 3.785 1.00 0.00 O ATOM 250 CB ARG A 21 -13.515 4.292 1.942 1.00 0.00 C ATOM 251 CG ARG A 21 -15.014 4.588 2.005 1.00 0.00 C ATOM 252 CD ARG A 21 -15.801 3.348 2.435 1.00 0.00 C ATOM 253 NE ARG A 21 -17.176 3.731 2.825 1.00 0.00 N ATOM 254 CZ ARG A 21 -18.198 2.869 2.921 1.00 0.00 C ATOM 255 NH1 ARG A 21 -18.005 1.570 2.655 1.00 0.00 N ATOM 256 NH2 ARG A 21 -19.412 3.306 3.282 1.00 0.00 N ATOM 0 H ARG A 21 -12.652 6.226 3.239 1.00 0.00 H new ATOM 0 HA ARG A 21 -13.679 3.722 4.004 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -13.005 5.093 1.408 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -13.345 3.375 1.378 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -15.198 5.401 2.707 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -15.363 4.924 1.029 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -15.833 2.627 1.619 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -15.299 2.861 3.271 1.00 0.00 H new ATOM 0 HE ARG A 21 -17.358 4.713 3.034 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -17.081 1.238 2.380 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -18.782 0.914 2.728 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -19.559 4.295 3.484 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -20.189 2.650 3.355 1.00 0.00 H new ATOM 270 N ALA A 22 -10.645 3.735 2.679 1.00 0.00 N ATOM 271 CA ALA A 22 -9.417 2.970 2.550 1.00 0.00 C ATOM 272 C ALA A 22 -9.099 2.296 3.887 1.00 0.00 C ATOM 273 O ALA A 22 -8.939 1.078 3.949 1.00 0.00 O ATOM 274 CB ALA A 22 -8.289 3.890 2.078 1.00 0.00 C ATOM 0 H ALA A 22 -10.611 4.668 2.268 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.531 2.184 1.803 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -7.368 3.316 1.981 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.551 4.321 1.112 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.144 4.690 2.804 1.00 0.00 H new ATOM 280 N VAL A 23 -9.016 3.118 4.923 1.00 0.00 N ATOM 281 CA VAL A 23 -8.720 2.616 6.254 1.00 0.00 C ATOM 282 C VAL A 23 -9.571 1.374 6.527 1.00 0.00 C ATOM 283 O VAL A 23 -9.050 0.340 6.942 1.00 0.00 O ATOM 284 CB VAL A 23 -8.929 3.724 7.289 1.00 0.00 C ATOM 285 CG1 VAL A 23 -9.249 3.135 8.664 1.00 0.00 C ATOM 286 CG2 VAL A 23 -7.712 4.648 7.357 1.00 0.00 C ATOM 0 H VAL A 23 -9.149 4.128 4.868 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.675 2.315 6.326 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.784 4.321 6.973 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.393 3.943 9.381 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -10.159 2.539 8.601 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.423 2.503 8.990 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -7.887 5.426 8.100 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.831 4.070 7.637 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.549 5.107 6.382 1.00 0.00 H new ATOM 296 N GLU A 24 -10.866 1.518 6.284 1.00 0.00 N ATOM 297 CA GLU A 24 -11.793 0.420 6.499 1.00 0.00 C ATOM 298 C GLU A 24 -11.343 -0.816 5.718 1.00 0.00 C ATOM 299 O GLU A 24 -11.026 -1.847 6.311 1.00 0.00 O ATOM 300 CB GLU A 24 -13.218 0.823 6.112 1.00 0.00 C ATOM 301 CG GLU A 24 -13.713 1.983 6.978 1.00 0.00 C ATOM 302 CD GLU A 24 -13.857 1.555 8.440 1.00 0.00 C ATOM 303 OE1 GLU A 24 -14.487 0.499 8.662 1.00 0.00 O ATOM 304 OE2 GLU A 24 -13.333 2.293 9.302 1.00 0.00 O ATOM 0 H GLU A 24 -11.295 2.378 5.941 1.00 0.00 H new ATOM 0 HA GLU A 24 -11.794 0.174 7.561 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -13.246 1.111 5.061 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -13.885 -0.031 6.226 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -13.016 2.818 6.907 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -14.673 2.337 6.603 1.00 0.00 H new ATOM 311 N LEU A 25 -11.328 -0.673 4.401 1.00 0.00 N ATOM 312 CA LEU A 25 -10.922 -1.765 3.534 1.00 0.00 C ATOM 313 C LEU A 25 -9.646 -2.403 4.088 1.00 0.00 C ATOM 314 O LEU A 25 -9.531 -3.626 4.140 1.00 0.00 O ATOM 315 CB LEU A 25 -10.790 -1.281 2.089 1.00 0.00 C ATOM 316 CG LEU A 25 -12.100 -0.961 1.366 1.00 0.00 C ATOM 317 CD1 LEU A 25 -11.850 -0.081 0.140 1.00 0.00 C ATOM 318 CD2 LEU A 25 -12.856 -2.242 1.007 1.00 0.00 C ATOM 0 H LEU A 25 -11.591 0.183 3.913 1.00 0.00 H new ATOM 0 HA LEU A 25 -11.686 -2.542 3.517 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -10.166 -0.387 2.082 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -10.260 -2.044 1.518 1.00 0.00 H new ATOM 0 HG LEU A 25 -12.734 -0.393 2.046 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.798 0.131 -0.355 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.386 0.855 0.452 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.188 -0.601 -0.552 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.783 -1.986 0.494 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -12.238 -2.858 0.354 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -13.086 -2.796 1.917 1.00 0.00 H new ATOM 330 N ASP A 26 -8.719 -1.544 4.488 1.00 0.00 N ATOM 331 CA ASP A 26 -7.456 -2.008 5.036 1.00 0.00 C ATOM 332 C ASP A 26 -7.728 -2.901 6.248 1.00 0.00 C ATOM 333 O ASP A 26 -7.045 -3.903 6.452 1.00 0.00 O ATOM 334 CB ASP A 26 -6.591 -0.833 5.498 1.00 0.00 C ATOM 335 CG ASP A 26 -5.138 -0.873 5.021 1.00 0.00 C ATOM 336 OD1 ASP A 26 -4.946 -1.058 3.800 1.00 0.00 O ATOM 337 OD2 ASP A 26 -4.252 -0.718 5.889 1.00 0.00 O ATOM 0 H ASP A 26 -8.818 -0.530 4.443 1.00 0.00 H new ATOM 0 HA ASP A 26 -6.931 -2.557 4.254 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -7.047 0.094 5.149 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.599 -0.802 6.588 1.00 0.00 H new ATOM 342 N ALA A 27 -8.728 -2.504 7.022 1.00 0.00 N ATOM 343 CA ALA A 27 -9.098 -3.256 8.209 1.00 0.00 C ATOM 344 C ALA A 27 -9.851 -4.520 7.792 1.00 0.00 C ATOM 345 O ALA A 27 -9.853 -5.514 8.518 1.00 0.00 O ATOM 346 CB ALA A 27 -9.924 -2.365 9.140 1.00 0.00 C ATOM 0 H ALA A 27 -9.293 -1.672 6.850 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.210 -3.568 8.759 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -10.202 -2.928 10.031 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -9.334 -1.496 9.430 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -10.825 -2.035 8.623 1.00 0.00 H new ATOM 352 N GLU A 28 -10.473 -4.443 6.625 1.00 0.00 N ATOM 353 CA GLU A 28 -11.228 -5.569 6.103 1.00 0.00 C ATOM 354 C GLU A 28 -10.298 -6.537 5.369 1.00 0.00 C ATOM 355 O GLU A 28 -10.745 -7.557 4.847 1.00 0.00 O ATOM 356 CB GLU A 28 -12.358 -5.094 5.187 1.00 0.00 C ATOM 357 CG GLU A 28 -13.377 -4.256 5.962 1.00 0.00 C ATOM 358 CD GLU A 28 -14.651 -5.057 6.236 1.00 0.00 C ATOM 359 OE1 GLU A 28 -14.652 -5.794 7.245 1.00 0.00 O ATOM 360 OE2 GLU A 28 -15.596 -4.914 5.430 1.00 0.00 O ATOM 0 H GLU A 28 -10.470 -3.618 6.026 1.00 0.00 H new ATOM 0 HA GLU A 28 -11.682 -6.097 6.942 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -11.944 -4.505 4.369 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -12.855 -5.955 4.740 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -12.940 -3.927 6.905 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -13.622 -3.359 5.394 1.00 0.00 H new ATOM 367 N SER A 29 -9.021 -6.184 5.354 1.00 0.00 N ATOM 368 CA SER A 29 -8.024 -7.009 4.693 1.00 0.00 C ATOM 369 C SER A 29 -8.089 -6.796 3.179 1.00 0.00 C ATOM 370 O SER A 29 -7.385 -7.465 2.424 1.00 0.00 O ATOM 371 CB SER A 29 -8.222 -8.488 5.030 1.00 0.00 C ATOM 372 OG SER A 29 -8.791 -8.669 6.324 1.00 0.00 O ATOM 0 H SER A 29 -8.654 -5.338 5.789 1.00 0.00 H new ATOM 0 HA SER A 29 -7.040 -6.711 5.053 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.869 -8.947 4.282 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.262 -9.003 4.981 1.00 0.00 H new ATOM 0 HG SER A 29 -8.903 -9.626 6.501 1.00 0.00 H new ATOM 378 N ARG A 30 -8.940 -5.862 2.781 1.00 0.00 N ATOM 379 CA ARG A 30 -9.106 -5.553 1.371 1.00 0.00 C ATOM 380 C ARG A 30 -8.102 -4.481 0.941 1.00 0.00 C ATOM 381 O ARG A 30 -8.491 -3.376 0.566 1.00 0.00 O ATOM 382 CB ARG A 30 -10.524 -5.061 1.078 1.00 0.00 C ATOM 383 CG ARG A 30 -11.568 -6.027 1.644 1.00 0.00 C ATOM 384 CD ARG A 30 -12.986 -5.540 1.341 1.00 0.00 C ATOM 385 NE ARG A 30 -13.730 -6.579 0.595 1.00 0.00 N ATOM 386 CZ ARG A 30 -14.083 -7.765 1.110 1.00 0.00 C ATOM 387 NH1 ARG A 30 -13.763 -8.069 2.375 1.00 0.00 N ATOM 388 NH2 ARG A 30 -14.757 -8.647 0.359 1.00 0.00 N ATOM 0 H ARG A 30 -9.522 -5.309 3.410 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.928 -6.469 0.808 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.666 -4.071 1.512 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -10.663 -4.960 0.002 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -11.421 -7.019 1.216 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -11.435 -6.122 2.722 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.505 -5.306 2.270 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -12.946 -4.620 0.758 1.00 0.00 H new ATOM 0 HE ARG A 30 -13.990 -6.380 -0.371 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -13.250 -7.398 2.947 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -14.032 -8.972 2.766 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -15.001 -8.416 -0.604 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -15.026 -9.550 0.750 1.00 0.00 H new ATOM 402 N TYR A 31 -6.830 -4.845 1.009 1.00 0.00 N ATOM 403 CA TYR A 31 -5.768 -3.929 0.632 1.00 0.00 C ATOM 404 C TYR A 31 -5.896 -3.516 -0.836 1.00 0.00 C ATOM 405 O TYR A 31 -5.683 -2.354 -1.178 1.00 0.00 O ATOM 406 CB TYR A 31 -4.459 -4.699 0.820 1.00 0.00 C ATOM 407 CG TYR A 31 -4.191 -5.126 2.265 1.00 0.00 C ATOM 408 CD1 TYR A 31 -4.303 -4.207 3.288 1.00 0.00 C ATOM 409 CD2 TYR A 31 -3.837 -6.430 2.544 1.00 0.00 C ATOM 410 CE1 TYR A 31 -4.051 -4.609 4.648 1.00 0.00 C ATOM 411 CE2 TYR A 31 -3.585 -6.833 3.904 1.00 0.00 C ATOM 412 CZ TYR A 31 -3.704 -5.902 4.888 1.00 0.00 C ATOM 413 OH TYR A 31 -3.465 -6.282 6.172 1.00 0.00 O ATOM 0 H TYR A 31 -6.511 -5.763 1.320 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.810 -3.023 1.237 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.477 -5.586 0.187 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.632 -4.079 0.476 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.580 -3.186 3.069 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.749 -7.149 1.743 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.136 -3.900 5.458 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.308 -7.851 4.137 1.00 0.00 H new ATOM 0 HH TYR A 31 -3.229 -7.233 6.193 1.00 0.00 H new ATOM 423 N GLN A 32 -6.243 -4.490 -1.663 1.00 0.00 N ATOM 424 CA GLN A 32 -6.402 -4.243 -3.086 1.00 0.00 C ATOM 425 C GLN A 32 -7.390 -3.098 -3.319 1.00 0.00 C ATOM 426 O GLN A 32 -7.414 -2.502 -4.395 1.00 0.00 O ATOM 427 CB GLN A 32 -6.850 -5.510 -3.817 1.00 0.00 C ATOM 428 CG GLN A 32 -5.842 -5.906 -4.897 1.00 0.00 C ATOM 429 CD GLN A 32 -6.328 -5.476 -6.283 1.00 0.00 C ATOM 430 OE1 GLN A 32 -6.652 -6.287 -7.135 1.00 0.00 O ATOM 431 NE2 GLN A 32 -6.359 -4.158 -6.461 1.00 0.00 N ATOM 0 H GLN A 32 -6.419 -5.453 -1.375 1.00 0.00 H new ATOM 0 HA GLN A 32 -5.434 -3.951 -3.494 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -6.962 -6.326 -3.103 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -7.828 -5.346 -4.270 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.877 -5.444 -4.686 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.690 -6.985 -4.879 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -6.074 -3.535 -5.706 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -6.668 -3.771 -7.353 1.00 0.00 H new ATOM 440 N GLN A 33 -8.181 -2.823 -2.292 1.00 0.00 N ATOM 441 CA GLN A 33 -9.169 -1.760 -2.371 1.00 0.00 C ATOM 442 C GLN A 33 -8.731 -0.566 -1.521 1.00 0.00 C ATOM 443 O GLN A 33 -8.924 0.584 -1.914 1.00 0.00 O ATOM 444 CB GLN A 33 -10.549 -2.261 -1.943 1.00 0.00 C ATOM 445 CG GLN A 33 -11.002 -3.433 -2.816 1.00 0.00 C ATOM 446 CD GLN A 33 -12.529 -3.520 -2.868 1.00 0.00 C ATOM 447 OE1 GLN A 33 -13.141 -4.454 -2.376 1.00 0.00 O ATOM 448 NE2 GLN A 33 -13.108 -2.497 -3.491 1.00 0.00 N ATOM 0 H GLN A 33 -8.158 -3.318 -1.400 1.00 0.00 H new ATOM 0 HA GLN A 33 -9.243 -1.435 -3.409 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -10.519 -2.571 -0.898 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -11.273 -1.449 -2.014 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -10.606 -3.314 -3.825 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -10.594 -4.364 -2.422 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -12.536 -1.747 -3.880 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -14.124 -2.462 -3.579 1.00 0.00 H new ATOM 457 N ALA A 34 -8.151 -0.879 -0.371 1.00 0.00 N ATOM 458 CA ALA A 34 -7.684 0.155 0.537 1.00 0.00 C ATOM 459 C ALA A 34 -6.489 0.876 -0.088 1.00 0.00 C ATOM 460 O ALA A 34 -6.156 1.992 0.308 1.00 0.00 O ATOM 461 CB ALA A 34 -7.345 -0.471 1.891 1.00 0.00 C ATOM 0 H ALA A 34 -7.994 -1.834 -0.048 1.00 0.00 H new ATOM 0 HA ALA A 34 -8.464 0.898 0.707 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.995 0.304 2.573 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -8.235 -0.944 2.306 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.564 -1.220 1.760 1.00 0.00 H new ATOM 467 N LEU A 35 -5.875 0.209 -1.055 1.00 0.00 N ATOM 468 CA LEU A 35 -4.724 0.773 -1.739 1.00 0.00 C ATOM 469 C LEU A 35 -5.180 1.937 -2.620 1.00 0.00 C ATOM 470 O LEU A 35 -4.814 3.086 -2.376 1.00 0.00 O ATOM 471 CB LEU A 35 -3.968 -0.317 -2.501 1.00 0.00 C ATOM 472 CG LEU A 35 -2.589 0.074 -3.038 1.00 0.00 C ATOM 473 CD1 LEU A 35 -2.695 0.665 -4.445 1.00 0.00 C ATOM 474 CD2 LEU A 35 -1.873 1.020 -2.072 1.00 0.00 C ATOM 0 H LEU A 35 -6.153 -0.717 -1.381 1.00 0.00 H new ATOM 0 HA LEU A 35 -4.013 1.178 -1.019 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -3.849 -1.177 -1.842 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -4.584 -0.641 -3.340 1.00 0.00 H new ATOM 0 HG LEU A 35 -1.984 -0.829 -3.113 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -1.701 0.934 -4.802 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -3.135 -0.072 -5.117 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -3.325 1.554 -4.420 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -0.896 1.282 -2.477 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -2.467 1.925 -1.942 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -1.746 0.528 -1.108 1.00 0.00 H new ATOM 486 N VAL A 36 -5.972 1.601 -3.628 1.00 0.00 N ATOM 487 CA VAL A 36 -6.481 2.604 -4.547 1.00 0.00 C ATOM 488 C VAL A 36 -7.069 3.769 -3.749 1.00 0.00 C ATOM 489 O VAL A 36 -6.751 4.928 -4.010 1.00 0.00 O ATOM 490 CB VAL A 36 -7.487 1.969 -5.509 1.00 0.00 C ATOM 491 CG1 VAL A 36 -7.023 0.580 -5.951 1.00 0.00 C ATOM 492 CG2 VAL A 36 -8.881 1.908 -4.881 1.00 0.00 C ATOM 0 H VAL A 36 -6.274 0.647 -3.828 1.00 0.00 H new ATOM 0 HA VAL A 36 -5.674 3.005 -5.160 1.00 0.00 H new ATOM 0 HB VAL A 36 -7.546 2.599 -6.396 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -7.756 0.152 -6.634 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -6.061 0.662 -6.456 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -6.921 -0.064 -5.078 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -9.578 1.453 -5.585 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -8.844 1.311 -3.970 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -9.216 2.917 -4.640 1.00 0.00 H new ATOM 502 N CYS A 37 -7.917 3.421 -2.792 1.00 0.00 N ATOM 503 CA CYS A 37 -8.552 4.423 -1.954 1.00 0.00 C ATOM 504 C CYS A 37 -7.464 5.341 -1.394 1.00 0.00 C ATOM 505 O CYS A 37 -7.489 6.550 -1.620 1.00 0.00 O ATOM 506 CB CYS A 37 -9.388 3.784 -0.843 1.00 0.00 C ATOM 507 SG CYS A 37 -10.698 2.734 -1.571 1.00 0.00 S ATOM 0 H CYS A 37 -8.179 2.459 -2.579 1.00 0.00 H new ATOM 0 HA CYS A 37 -9.250 5.011 -2.551 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -8.749 3.185 -0.194 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -9.836 4.560 -0.221 1.00 0.00 H new ATOM 0 HG CYS A 37 -10.257 1.518 -1.702 1.00 0.00 H new ATOM 513 N TYR A 38 -6.534 4.732 -0.673 1.00 0.00 N ATOM 514 CA TYR A 38 -5.439 5.479 -0.078 1.00 0.00 C ATOM 515 C TYR A 38 -4.751 6.365 -1.118 1.00 0.00 C ATOM 516 O TYR A 38 -4.312 7.470 -0.805 1.00 0.00 O ATOM 517 CB TYR A 38 -4.440 4.435 0.425 1.00 0.00 C ATOM 518 CG TYR A 38 -4.697 3.969 1.860 1.00 0.00 C ATOM 519 CD1 TYR A 38 -5.065 4.883 2.826 1.00 0.00 C ATOM 520 CD2 TYR A 38 -4.559 2.635 2.187 1.00 0.00 C ATOM 521 CE1 TYR A 38 -5.306 4.444 4.177 1.00 0.00 C ATOM 522 CE2 TYR A 38 -4.801 2.197 3.538 1.00 0.00 C ATOM 523 CZ TYR A 38 -5.162 3.123 4.466 1.00 0.00 C ATOM 524 OH TYR A 38 -5.390 2.709 5.741 1.00 0.00 O ATOM 0 H TYR A 38 -6.516 3.729 -0.487 1.00 0.00 H new ATOM 0 HA TYR A 38 -5.805 6.126 0.719 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -4.469 3.570 -0.238 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -3.434 4.850 0.363 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -5.172 5.927 2.570 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -4.270 1.920 1.431 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -5.595 5.148 4.943 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -4.698 1.156 3.808 1.00 0.00 H new ATOM 0 HH TYR A 38 -5.251 1.741 5.800 1.00 0.00 H new ATOM 534 N GLN A 39 -4.680 5.847 -2.336 1.00 0.00 N ATOM 535 CA GLN A 39 -4.054 6.578 -3.425 1.00 0.00 C ATOM 536 C GLN A 39 -4.968 7.709 -3.901 1.00 0.00 C ATOM 537 O GLN A 39 -4.499 8.805 -4.204 1.00 0.00 O ATOM 538 CB GLN A 39 -3.695 5.640 -4.579 1.00 0.00 C ATOM 539 CG GLN A 39 -2.909 4.428 -4.076 1.00 0.00 C ATOM 540 CD GLN A 39 -1.459 4.474 -4.563 1.00 0.00 C ATOM 541 OE1 GLN A 39 -1.105 3.925 -5.593 1.00 0.00 O ATOM 542 NE2 GLN A 39 -0.642 5.158 -3.766 1.00 0.00 N ATOM 0 H GLN A 39 -5.046 4.930 -2.593 1.00 0.00 H new ATOM 0 HA GLN A 39 -3.128 7.018 -3.056 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -4.605 5.306 -5.078 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -3.105 6.179 -5.320 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -2.930 4.403 -2.986 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -3.385 3.511 -4.425 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -1.004 5.594 -2.918 1.00 0.00 H new ATOM 0 HE22 GLN A 39 0.346 5.247 -4.004 1.00 0.00 H new ATOM 551 N GLU A 40 -6.256 7.403 -3.951 1.00 0.00 N ATOM 552 CA GLU A 40 -7.241 8.380 -4.385 1.00 0.00 C ATOM 553 C GLU A 40 -7.165 9.634 -3.512 1.00 0.00 C ATOM 554 O GLU A 40 -7.257 10.752 -4.016 1.00 0.00 O ATOM 555 CB GLU A 40 -8.649 7.784 -4.367 1.00 0.00 C ATOM 556 CG GLU A 40 -8.725 6.528 -5.238 1.00 0.00 C ATOM 557 CD GLU A 40 -9.720 6.715 -6.385 1.00 0.00 C ATOM 558 OE1 GLU A 40 -9.379 7.481 -7.312 1.00 0.00 O ATOM 559 OE2 GLU A 40 -10.798 6.087 -6.309 1.00 0.00 O ATOM 0 H GLU A 40 -6.641 6.493 -3.698 1.00 0.00 H new ATOM 0 HA GLU A 40 -7.015 8.663 -5.413 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -8.930 7.538 -3.343 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -9.365 8.523 -4.726 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.738 6.301 -5.641 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -9.024 5.676 -4.628 1.00 0.00 H new ATOM 566 N GLY A 41 -6.997 9.406 -2.217 1.00 0.00 N ATOM 567 CA GLY A 41 -6.908 10.503 -1.269 1.00 0.00 C ATOM 568 C GLY A 41 -5.572 11.236 -1.404 1.00 0.00 C ATOM 569 O GLY A 41 -5.533 12.466 -1.413 1.00 0.00 O ATOM 0 H GLY A 41 -6.920 8.477 -1.803 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -7.728 11.201 -1.437 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -7.017 10.121 -0.254 1.00 0.00 H new ATOM 573 N ILE A 42 -4.510 10.451 -1.505 1.00 0.00 N ATOM 574 CA ILE A 42 -3.175 11.010 -1.639 1.00 0.00 C ATOM 575 C ILE A 42 -3.144 11.963 -2.835 1.00 0.00 C ATOM 576 O ILE A 42 -2.769 13.127 -2.696 1.00 0.00 O ATOM 577 CB ILE A 42 -2.132 9.894 -1.715 1.00 0.00 C ATOM 578 CG1 ILE A 42 -1.852 9.309 -0.329 1.00 0.00 C ATOM 579 CG2 ILE A 42 -0.854 10.383 -2.399 1.00 0.00 C ATOM 580 CD1 ILE A 42 -1.767 7.783 -0.384 1.00 0.00 C ATOM 0 H ILE A 42 -4.546 9.432 -1.497 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.917 11.596 -0.757 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.538 9.089 -2.328 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.918 9.715 0.059 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -2.640 9.608 0.362 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -0.129 9.570 -2.440 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -1.087 10.713 -3.411 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -0.434 11.215 -1.834 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -1.567 7.394 0.614 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -2.711 7.379 -0.749 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -0.962 7.487 -1.057 1.00 0.00 H new ATOM 592 N ASP A 43 -3.543 11.435 -3.983 1.00 0.00 N ATOM 593 CA ASP A 43 -3.565 12.225 -5.202 1.00 0.00 C ATOM 594 C ASP A 43 -4.370 13.504 -4.962 1.00 0.00 C ATOM 595 O ASP A 43 -4.010 14.570 -5.457 1.00 0.00 O ATOM 596 CB ASP A 43 -4.231 11.455 -6.345 1.00 0.00 C ATOM 597 CG ASP A 43 -3.404 11.361 -7.629 1.00 0.00 C ATOM 598 OD1 ASP A 43 -2.378 12.071 -7.696 1.00 0.00 O ATOM 599 OD2 ASP A 43 -3.817 10.581 -8.514 1.00 0.00 O ATOM 0 H ASP A 43 -3.854 10.470 -4.094 1.00 0.00 H new ATOM 0 HA ASP A 43 -2.535 12.455 -5.473 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -4.456 10.446 -6.001 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -5.183 11.932 -6.578 1.00 0.00 H new ATOM 604 N MET A 44 -5.445 13.354 -4.202 1.00 0.00 N ATOM 605 CA MET A 44 -6.304 14.484 -3.890 1.00 0.00 C ATOM 606 C MET A 44 -5.605 15.459 -2.940 1.00 0.00 C ATOM 607 O MET A 44 -5.602 16.666 -3.176 1.00 0.00 O ATOM 608 CB MET A 44 -7.596 13.980 -3.244 1.00 0.00 C ATOM 609 CG MET A 44 -8.594 13.512 -4.305 1.00 0.00 C ATOM 610 SD MET A 44 -10.201 13.268 -3.567 1.00 0.00 S ATOM 611 CE MET A 44 -10.165 11.500 -3.324 1.00 0.00 C ATOM 0 H MET A 44 -5.741 12.468 -3.793 1.00 0.00 H new ATOM 0 HA MET A 44 -6.532 15.010 -4.817 1.00 0.00 H new ATOM 0 HB2 MET A 44 -7.370 13.158 -2.564 1.00 0.00 H new ATOM 0 HB3 MET A 44 -8.042 14.775 -2.646 1.00 0.00 H new ATOM 0 HG2 MET A 44 -8.660 14.250 -5.104 1.00 0.00 H new ATOM 0 HG3 MET A 44 -8.248 12.583 -4.757 1.00 0.00 H new ATOM 0 HE1 MET A 44 -11.101 11.176 -2.868 1.00 0.00 H new ATOM 0 HE2 MET A 44 -10.039 11.003 -4.286 1.00 0.00 H new ATOM 0 HE3 MET A 44 -9.333 11.240 -2.670 1.00 0.00 H new ATOM 621 N LEU A 45 -5.029 14.899 -1.887 1.00 0.00 N ATOM 622 CA LEU A 45 -4.328 15.703 -0.901 1.00 0.00 C ATOM 623 C LEU A 45 -3.166 16.432 -1.577 1.00 0.00 C ATOM 624 O LEU A 45 -3.009 17.642 -1.417 1.00 0.00 O ATOM 625 CB LEU A 45 -3.904 14.842 0.290 1.00 0.00 C ATOM 626 CG LEU A 45 -5.040 14.252 1.129 1.00 0.00 C ATOM 627 CD1 LEU A 45 -4.683 12.849 1.626 1.00 0.00 C ATOM 628 CD2 LEU A 45 -5.417 15.189 2.279 1.00 0.00 C ATOM 0 H LEU A 45 -5.033 13.897 -1.695 1.00 0.00 H new ATOM 0 HA LEU A 45 -4.990 16.467 -0.493 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.289 14.022 -0.080 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.272 15.445 0.942 1.00 0.00 H new ATOM 0 HG LEU A 45 -5.919 14.154 0.492 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.507 12.453 2.219 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -4.503 12.195 0.772 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.784 12.898 2.241 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -6.226 14.746 2.859 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -4.551 15.342 2.923 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.743 16.148 1.875 1.00 0.00 H new ATOM 640 N LEU A 46 -2.380 15.666 -2.319 1.00 0.00 N ATOM 641 CA LEU A 46 -1.236 16.224 -3.020 1.00 0.00 C ATOM 642 C LEU A 46 -1.614 17.589 -3.598 1.00 0.00 C ATOM 643 O LEU A 46 -0.963 18.592 -3.306 1.00 0.00 O ATOM 644 CB LEU A 46 -0.716 15.236 -4.067 1.00 0.00 C ATOM 645 CG LEU A 46 0.481 14.381 -3.646 1.00 0.00 C ATOM 646 CD1 LEU A 46 1.038 13.595 -4.834 1.00 0.00 C ATOM 647 CD2 LEU A 46 1.555 15.236 -2.970 1.00 0.00 C ATOM 0 H LEU A 46 -2.513 14.663 -2.450 1.00 0.00 H new ATOM 0 HA LEU A 46 -0.408 16.387 -2.330 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -1.532 14.570 -4.346 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -0.441 15.796 -4.961 1.00 0.00 H new ATOM 0 HG LEU A 46 0.139 13.653 -2.910 1.00 0.00 H new ATOM 0 HD11 LEU A 46 1.888 12.996 -4.507 1.00 0.00 H new ATOM 0 HD12 LEU A 46 0.263 12.940 -5.232 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.360 14.289 -5.610 1.00 0.00 H new ATOM 0 HD21 LEU A 46 2.395 14.604 -2.681 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.900 16.002 -3.664 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.136 15.712 -2.083 1.00 0.00 H new ATOM 659 N GLN A 47 -2.664 17.585 -4.406 1.00 0.00 N ATOM 660 CA GLN A 47 -3.136 18.811 -5.026 1.00 0.00 C ATOM 661 C GLN A 47 -3.510 19.838 -3.955 1.00 0.00 C ATOM 662 O GLN A 47 -3.271 21.032 -4.125 1.00 0.00 O ATOM 663 CB GLN A 47 -4.317 18.535 -5.958 1.00 0.00 C ATOM 664 CG GLN A 47 -3.955 17.479 -7.004 1.00 0.00 C ATOM 665 CD GLN A 47 -4.303 17.962 -8.414 1.00 0.00 C ATOM 666 OE1 GLN A 47 -3.769 18.939 -8.913 1.00 0.00 O ATOM 667 NE2 GLN A 47 -5.227 17.225 -9.025 1.00 0.00 N ATOM 0 H GLN A 47 -3.201 16.752 -4.646 1.00 0.00 H new ATOM 0 HA GLN A 47 -2.328 19.224 -5.630 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -5.173 18.196 -5.375 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -4.615 19.458 -6.456 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -2.890 17.254 -6.945 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -4.489 16.553 -6.791 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -5.633 16.419 -8.549 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -5.529 17.466 -9.969 1.00 0.00 H new ATOM 676 N VAL A 48 -4.092 19.335 -2.876 1.00 0.00 N ATOM 677 CA VAL A 48 -4.502 20.193 -1.778 1.00 0.00 C ATOM 678 C VAL A 48 -3.266 20.850 -1.161 1.00 0.00 C ATOM 679 O VAL A 48 -3.247 22.059 -0.936 1.00 0.00 O ATOM 680 CB VAL A 48 -5.322 19.392 -0.765 1.00 0.00 C ATOM 681 CG1 VAL A 48 -5.738 20.267 0.418 1.00 0.00 C ATOM 682 CG2 VAL A 48 -6.542 18.753 -1.431 1.00 0.00 C ATOM 0 H VAL A 48 -4.289 18.344 -2.739 1.00 0.00 H new ATOM 0 HA VAL A 48 -5.149 20.992 -2.139 1.00 0.00 H new ATOM 0 HB VAL A 48 -4.691 18.590 -0.382 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -6.320 19.673 1.123 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -4.848 20.653 0.916 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -6.343 21.100 0.060 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -7.108 18.189 -0.689 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -7.175 19.532 -1.855 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -6.213 18.081 -2.224 1.00 0.00 H new ATOM 692 N LEU A 49 -2.262 20.024 -0.904 1.00 0.00 N ATOM 693 CA LEU A 49 -1.025 20.509 -0.317 1.00 0.00 C ATOM 694 C LEU A 49 -0.425 21.587 -1.221 1.00 0.00 C ATOM 695 O LEU A 49 0.049 22.614 -0.738 1.00 0.00 O ATOM 696 CB LEU A 49 -0.073 19.344 -0.034 1.00 0.00 C ATOM 697 CG LEU A 49 0.886 19.533 1.143 1.00 0.00 C ATOM 698 CD1 LEU A 49 2.151 18.692 0.960 1.00 0.00 C ATOM 699 CD2 LEU A 49 1.208 21.013 1.357 1.00 0.00 C ATOM 0 H LEU A 49 -2.280 19.022 -1.092 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.219 20.974 0.649 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.669 18.450 0.148 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.517 19.156 -0.931 1.00 0.00 H new ATOM 0 HG LEU A 49 0.391 19.178 2.047 1.00 0.00 H new ATOM 0 HD11 LEU A 49 2.816 18.845 1.810 1.00 0.00 H new ATOM 0 HD12 LEU A 49 1.881 17.638 0.895 1.00 0.00 H new ATOM 0 HD13 LEU A 49 2.659 18.993 0.044 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.891 21.119 2.200 1.00 0.00 H new ATOM 0 HD22 LEU A 49 1.674 21.417 0.459 1.00 0.00 H new ATOM 0 HD23 LEU A 49 0.288 21.559 1.566 1.00 0.00 H new ATOM 835 N ARG A 58 0.360 22.667 5.702 1.00 0.00 N ATOM 836 CA ARG A 58 1.287 21.885 4.901 1.00 0.00 C ATOM 837 C ARG A 58 1.875 20.744 5.732 1.00 0.00 C ATOM 838 O ARG A 58 1.916 19.600 5.282 1.00 0.00 O ATOM 839 CB ARG A 58 2.425 22.757 4.367 1.00 0.00 C ATOM 840 CG ARG A 58 1.930 23.685 3.255 1.00 0.00 C ATOM 841 CD ARG A 58 2.912 24.834 3.022 1.00 0.00 C ATOM 842 NE ARG A 58 2.959 25.176 1.583 1.00 0.00 N ATOM 843 CZ ARG A 58 3.702 26.166 1.070 1.00 0.00 C ATOM 844 NH1 ARG A 58 4.463 26.919 1.875 1.00 0.00 N ATOM 845 NH2 ARG A 58 3.682 26.404 -0.249 1.00 0.00 N ATOM 0 HA ARG A 58 0.732 21.475 4.057 1.00 0.00 H new ATOM 0 HB2 ARG A 58 2.846 23.349 5.179 1.00 0.00 H new ATOM 0 HB3 ARG A 58 3.226 22.123 3.987 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.803 23.118 2.333 1.00 0.00 H new ATOM 0 HG3 ARG A 58 0.952 24.086 3.520 1.00 0.00 H new ATOM 0 HD2 ARG A 58 2.609 25.706 3.602 1.00 0.00 H new ATOM 0 HD3 ARG A 58 3.905 24.550 3.369 1.00 0.00 H new ATOM 0 HE ARG A 58 2.390 24.623 0.941 1.00 0.00 H new ATOM 0 HH11 ARG A 58 4.477 26.739 2.879 1.00 0.00 H new ATOM 0 HH12 ARG A 58 5.029 27.673 1.484 1.00 0.00 H new ATOM 0 HH21 ARG A 58 3.101 25.832 -0.862 1.00 0.00 H new ATOM 0 HH22 ARG A 58 4.247 27.158 -0.640 1.00 0.00 H new ATOM 859 N CYS A 59 2.316 21.094 6.932 1.00 0.00 N ATOM 860 CA CYS A 59 2.901 20.113 7.830 1.00 0.00 C ATOM 861 C CYS A 59 1.899 18.971 8.011 1.00 0.00 C ATOM 862 O CYS A 59 2.229 17.809 7.778 1.00 0.00 O ATOM 863 CB CYS A 59 3.301 20.739 9.168 1.00 0.00 C ATOM 864 SG CYS A 59 4.959 20.146 9.665 1.00 0.00 S ATOM 0 H CYS A 59 2.280 22.043 7.303 1.00 0.00 H new ATOM 0 HA CYS A 59 3.822 19.722 7.397 1.00 0.00 H new ATOM 0 HB2 CYS A 59 3.304 21.826 9.084 1.00 0.00 H new ATOM 0 HB3 CYS A 59 2.569 20.481 9.933 1.00 0.00 H new ATOM 0 HG CYS A 59 5.290 20.685 10.801 1.00 0.00 H new ATOM 870 N VAL A 60 0.696 19.341 8.425 1.00 0.00 N ATOM 871 CA VAL A 60 -0.355 18.361 8.640 1.00 0.00 C ATOM 872 C VAL A 60 -0.563 17.553 7.358 1.00 0.00 C ATOM 873 O VAL A 60 -0.516 16.324 7.380 1.00 0.00 O ATOM 874 CB VAL A 60 -1.630 19.059 9.121 1.00 0.00 C ATOM 875 CG1 VAL A 60 -2.779 18.060 9.269 1.00 0.00 C ATOM 876 CG2 VAL A 60 -1.383 19.809 10.431 1.00 0.00 C ATOM 0 H VAL A 60 0.426 20.306 8.617 1.00 0.00 H new ATOM 0 HA VAL A 60 -0.069 17.659 9.423 1.00 0.00 H new ATOM 0 HB VAL A 60 -1.917 19.790 8.366 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -3.673 18.581 9.612 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -2.980 17.591 8.306 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -2.505 17.295 9.995 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -2.304 20.296 10.751 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -1.059 19.105 11.198 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -0.609 20.561 10.279 1.00 0.00 H new ATOM 886 N LEU A 61 -0.789 18.276 6.271 1.00 0.00 N ATOM 887 CA LEU A 61 -1.004 17.641 4.982 1.00 0.00 C ATOM 888 C LEU A 61 0.142 16.667 4.700 1.00 0.00 C ATOM 889 O LEU A 61 -0.074 15.460 4.605 1.00 0.00 O ATOM 890 CB LEU A 61 -1.197 18.696 3.891 1.00 0.00 C ATOM 891 CG LEU A 61 -2.490 19.511 3.967 1.00 0.00 C ATOM 892 CD1 LEU A 61 -2.410 20.750 3.073 1.00 0.00 C ATOM 893 CD2 LEU A 61 -3.706 18.644 3.637 1.00 0.00 C ATOM 0 H LEU A 61 -0.828 19.295 6.256 1.00 0.00 H new ATOM 0 HA LEU A 61 -1.924 17.056 4.994 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -0.354 19.386 3.927 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -1.161 18.199 2.922 1.00 0.00 H new ATOM 0 HG LEU A 61 -2.613 19.860 4.992 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -3.341 21.312 3.145 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -1.581 21.379 3.397 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -2.251 20.443 2.039 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -4.611 19.248 3.699 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -3.605 18.244 2.628 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -3.770 17.821 4.349 1.00 0.00 H new ATOM 905 N ARG A 62 1.335 17.229 4.574 1.00 0.00 N ATOM 906 CA ARG A 62 2.515 16.425 4.304 1.00 0.00 C ATOM 907 C ARG A 62 2.577 15.234 5.263 1.00 0.00 C ATOM 908 O ARG A 62 3.099 14.177 4.912 1.00 0.00 O ATOM 909 CB ARG A 62 3.792 17.255 4.451 1.00 0.00 C ATOM 910 CG ARG A 62 4.030 18.120 3.212 1.00 0.00 C ATOM 911 CD ARG A 62 5.364 18.864 3.309 1.00 0.00 C ATOM 912 NE ARG A 62 6.356 18.245 2.402 1.00 0.00 N ATOM 913 CZ ARG A 62 7.586 18.731 2.191 1.00 0.00 C ATOM 914 NH1 ARG A 62 7.984 19.845 2.820 1.00 0.00 N ATOM 915 NH2 ARG A 62 8.419 18.103 1.350 1.00 0.00 N ATOM 0 H ARG A 62 1.510 18.231 4.654 1.00 0.00 H new ATOM 0 HA ARG A 62 2.444 16.066 3.277 1.00 0.00 H new ATOM 0 HB2 ARG A 62 3.717 17.890 5.333 1.00 0.00 H new ATOM 0 HB3 ARG A 62 4.644 16.593 4.606 1.00 0.00 H new ATOM 0 HG2 ARG A 62 4.023 17.493 2.320 1.00 0.00 H new ATOM 0 HG3 ARG A 62 3.217 18.837 3.104 1.00 0.00 H new ATOM 0 HD2 ARG A 62 5.225 19.913 3.047 1.00 0.00 H new ATOM 0 HD3 ARG A 62 5.731 18.837 4.335 1.00 0.00 H new ATOM 0 HE ARG A 62 6.086 17.395 1.907 1.00 0.00 H new ATOM 0 HH11 ARG A 62 7.350 20.323 3.460 1.00 0.00 H new ATOM 0 HH12 ARG A 62 8.921 20.215 2.659 1.00 0.00 H new ATOM 0 HH21 ARG A 62 8.116 17.255 0.871 1.00 0.00 H new ATOM 0 HH22 ARG A 62 9.356 18.473 1.189 1.00 0.00 H new ATOM 929 N THR A 63 2.036 15.445 6.454 1.00 0.00 N ATOM 930 CA THR A 63 2.022 14.402 7.465 1.00 0.00 C ATOM 931 C THR A 63 0.945 13.363 7.146 1.00 0.00 C ATOM 932 O THR A 63 1.086 12.191 7.491 1.00 0.00 O ATOM 933 CB THR A 63 1.837 15.069 8.830 1.00 0.00 C ATOM 934 OG1 THR A 63 3.164 15.209 9.330 1.00 0.00 O ATOM 935 CG2 THR A 63 1.152 14.150 9.843 1.00 0.00 C ATOM 0 H THR A 63 1.604 16.323 6.741 1.00 0.00 H new ATOM 0 HA THR A 63 2.964 13.853 7.480 1.00 0.00 H new ATOM 0 HB THR A 63 1.250 15.980 8.712 1.00 0.00 H new ATOM 0 HG1 THR A 63 3.138 15.635 10.212 1.00 0.00 H new ATOM 0 HG21 THR A 63 1.045 14.672 10.794 1.00 0.00 H new ATOM 0 HG22 THR A 63 0.167 13.869 9.471 1.00 0.00 H new ATOM 0 HG23 THR A 63 1.755 13.254 9.987 1.00 0.00 H new ATOM 943 N LYS A 64 -0.107 13.831 6.490 1.00 0.00 N ATOM 944 CA LYS A 64 -1.207 12.958 6.120 1.00 0.00 C ATOM 945 C LYS A 64 -0.840 12.193 4.847 1.00 0.00 C ATOM 946 O LYS A 64 -0.896 10.965 4.818 1.00 0.00 O ATOM 947 CB LYS A 64 -2.509 13.754 6.006 1.00 0.00 C ATOM 948 CG LYS A 64 -3.448 13.440 7.172 1.00 0.00 C ATOM 949 CD LYS A 64 -4.881 13.872 6.853 1.00 0.00 C ATOM 950 CE LYS A 64 -5.280 15.098 7.677 1.00 0.00 C ATOM 951 NZ LYS A 64 -6.753 15.223 7.740 1.00 0.00 N ATOM 0 H LYS A 64 -0.220 14.804 6.205 1.00 0.00 H new ATOM 0 HA LYS A 64 -1.382 12.216 6.899 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -2.287 14.821 5.991 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -3.002 13.518 5.063 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -3.425 12.371 7.384 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -3.102 13.951 8.070 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -4.968 14.099 5.791 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -5.567 13.051 7.061 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -4.873 15.014 8.685 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -4.851 15.997 7.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -7.007 16.060 8.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -7.134 15.324 6.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -7.155 14.373 8.184 1.00 0.00 H new ATOM 965 N ILE A 65 -0.472 12.952 3.825 1.00 0.00 N ATOM 966 CA ILE A 65 -0.096 12.361 2.552 1.00 0.00 C ATOM 967 C ILE A 65 0.873 11.203 2.798 1.00 0.00 C ATOM 968 O ILE A 65 0.557 10.051 2.506 1.00 0.00 O ATOM 969 CB ILE A 65 0.452 13.431 1.606 1.00 0.00 C ATOM 970 CG1 ILE A 65 -0.684 14.239 0.974 1.00 0.00 C ATOM 971 CG2 ILE A 65 1.371 12.812 0.550 1.00 0.00 C ATOM 972 CD1 ILE A 65 -0.308 15.717 0.860 1.00 0.00 C ATOM 0 H ILE A 65 -0.426 13.971 3.853 1.00 0.00 H new ATOM 0 HA ILE A 65 -0.971 11.944 2.053 1.00 0.00 H new ATOM 0 HB ILE A 65 1.055 14.126 2.190 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -0.912 13.841 -0.015 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -1.587 14.135 1.575 1.00 0.00 H new ATOM 0 HG21 ILE A 65 1.747 13.595 -0.109 1.00 0.00 H new ATOM 0 HG22 ILE A 65 2.209 12.318 1.042 1.00 0.00 H new ATOM 0 HG23 ILE A 65 0.812 12.082 -0.035 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -1.132 16.268 0.408 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -0.104 16.118 1.853 1.00 0.00 H new ATOM 0 HD13 ILE A 65 0.581 15.819 0.238 1.00 0.00 H new ATOM 984 N SER A 66 2.035 11.550 3.333 1.00 0.00 N ATOM 985 CA SER A 66 3.052 10.554 3.622 1.00 0.00 C ATOM 986 C SER A 66 2.445 9.404 4.429 1.00 0.00 C ATOM 987 O SER A 66 2.607 8.238 4.072 1.00 0.00 O ATOM 988 CB SER A 66 4.228 11.172 4.382 1.00 0.00 C ATOM 989 OG SER A 66 5.394 11.274 3.570 1.00 0.00 O ATOM 0 H SER A 66 2.294 12.507 3.574 1.00 0.00 H new ATOM 0 HA SER A 66 3.429 10.166 2.676 1.00 0.00 H new ATOM 0 HB2 SER A 66 3.948 12.163 4.740 1.00 0.00 H new ATOM 0 HB3 SER A 66 4.450 10.567 5.261 1.00 0.00 H new ATOM 0 HG SER A 66 6.121 11.675 4.091 1.00 0.00 H new ATOM 995 N GLY A 67 1.759 9.773 5.500 1.00 0.00 N ATOM 996 CA GLY A 67 1.126 8.787 6.360 1.00 0.00 C ATOM 997 C GLY A 67 0.233 7.845 5.549 1.00 0.00 C ATOM 998 O GLY A 67 0.037 6.691 5.927 1.00 0.00 O ATOM 0 H GLY A 67 1.627 10.741 5.792 1.00 0.00 H new ATOM 0 HA2 GLY A 67 1.890 8.210 6.882 1.00 0.00 H new ATOM 0 HA3 GLY A 67 0.532 9.292 7.122 1.00 0.00 H new ATOM 1002 N TYR A 68 -0.285 8.373 4.450 1.00 0.00 N ATOM 1003 CA TYR A 68 -1.153 7.594 3.583 1.00 0.00 C ATOM 1004 C TYR A 68 -0.366 6.992 2.417 1.00 0.00 C ATOM 1005 O TYR A 68 -0.859 6.103 1.725 1.00 0.00 O ATOM 1006 CB TYR A 68 -2.188 8.576 3.031 1.00 0.00 C ATOM 1007 CG TYR A 68 -3.147 9.130 4.087 1.00 0.00 C ATOM 1008 CD1 TYR A 68 -3.835 8.266 4.915 1.00 0.00 C ATOM 1009 CD2 TYR A 68 -3.323 10.493 4.212 1.00 0.00 C ATOM 1010 CE1 TYR A 68 -4.737 8.787 5.909 1.00 0.00 C ATOM 1011 CE2 TYR A 68 -4.226 11.014 5.206 1.00 0.00 C ATOM 1012 CZ TYR A 68 -4.888 10.135 6.006 1.00 0.00 C ATOM 1013 OH TYR A 68 -5.740 10.627 6.944 1.00 0.00 O ATOM 0 H TYR A 68 -0.120 9.331 4.140 1.00 0.00 H new ATOM 0 HA TYR A 68 -1.609 6.772 4.135 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -1.667 9.408 2.556 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -2.768 8.078 2.254 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -3.697 7.199 4.817 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -2.784 11.169 3.565 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -5.282 8.122 6.563 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -4.374 12.078 5.314 1.00 0.00 H new ATOM 0 HH TYR A 68 -5.771 10.016 7.710 1.00 0.00 H new ATOM 1023 N MET A 69 0.844 7.500 2.237 1.00 0.00 N ATOM 1024 CA MET A 69 1.704 7.023 1.167 1.00 0.00 C ATOM 1025 C MET A 69 2.428 5.739 1.577 1.00 0.00 C ATOM 1026 O MET A 69 2.517 4.795 0.793 1.00 0.00 O ATOM 1027 CB MET A 69 2.733 8.101 0.820 1.00 0.00 C ATOM 1028 CG MET A 69 2.062 9.307 0.161 1.00 0.00 C ATOM 1029 SD MET A 69 2.812 9.631 -1.426 1.00 0.00 S ATOM 1030 CE MET A 69 2.402 8.116 -2.277 1.00 0.00 C ATOM 0 H MET A 69 1.249 8.237 2.814 1.00 0.00 H new ATOM 0 HA MET A 69 1.084 6.806 0.297 1.00 0.00 H new ATOM 0 HB2 MET A 69 3.252 8.418 1.725 1.00 0.00 H new ATOM 0 HB3 MET A 69 3.486 7.688 0.149 1.00 0.00 H new ATOM 0 HG2 MET A 69 0.996 9.117 0.037 1.00 0.00 H new ATOM 0 HG3 MET A 69 2.157 10.183 0.803 1.00 0.00 H new ATOM 0 HE1 MET A 69 2.295 8.315 -3.343 1.00 0.00 H new ATOM 0 HE2 MET A 69 3.196 7.385 -2.122 1.00 0.00 H new ATOM 0 HE3 MET A 69 1.464 7.721 -1.886 1.00 0.00 H new ATOM 1040 N ASP A 70 2.926 5.744 2.804 1.00 0.00 N ATOM 1041 CA ASP A 70 3.639 4.591 3.328 1.00 0.00 C ATOM 1042 C ASP A 70 2.698 3.385 3.358 1.00 0.00 C ATOM 1043 O ASP A 70 3.086 2.281 2.978 1.00 0.00 O ATOM 1044 CB ASP A 70 4.126 4.846 4.755 1.00 0.00 C ATOM 1045 CG ASP A 70 5.067 3.779 5.318 1.00 0.00 C ATOM 1046 OD1 ASP A 70 6.027 3.431 4.597 1.00 0.00 O ATOM 1047 OD2 ASP A 70 4.805 3.335 6.457 1.00 0.00 O ATOM 0 H ASP A 70 2.850 6.529 3.451 1.00 0.00 H new ATOM 0 HA ASP A 70 4.497 4.404 2.682 1.00 0.00 H new ATOM 0 HB2 ASP A 70 4.636 5.809 4.782 1.00 0.00 H new ATOM 0 HB3 ASP A 70 3.258 4.926 5.410 1.00 0.00 H new ATOM 1052 N ARG A 71 1.479 3.637 3.813 1.00 0.00 N ATOM 1053 CA ARG A 71 0.480 2.586 3.897 1.00 0.00 C ATOM 1054 C ARG A 71 0.165 2.039 2.503 1.00 0.00 C ATOM 1055 O ARG A 71 0.125 0.826 2.303 1.00 0.00 O ATOM 1056 CB ARG A 71 -0.810 3.102 4.538 1.00 0.00 C ATOM 1057 CG ARG A 71 -1.733 1.944 4.922 1.00 0.00 C ATOM 1058 CD ARG A 71 -0.970 0.869 5.698 1.00 0.00 C ATOM 1059 NE ARG A 71 -1.893 0.141 6.597 1.00 0.00 N ATOM 1060 CZ ARG A 71 -1.587 -1.004 7.221 1.00 0.00 C ATOM 1061 NH1 ARG A 71 -0.380 -1.560 7.047 1.00 0.00 N ATOM 1062 NH2 ARG A 71 -2.487 -1.595 8.018 1.00 0.00 N ATOM 0 H ARG A 71 1.161 4.554 4.127 1.00 0.00 H new ATOM 0 HA ARG A 71 0.889 1.790 4.519 1.00 0.00 H new ATOM 0 HB2 ARG A 71 -0.570 3.690 5.424 1.00 0.00 H new ATOM 0 HB3 ARG A 71 -1.324 3.767 3.844 1.00 0.00 H new ATOM 0 HG2 ARG A 71 -2.559 2.318 5.528 1.00 0.00 H new ATOM 0 HG3 ARG A 71 -2.169 1.508 4.023 1.00 0.00 H new ATOM 0 HD2 ARG A 71 -0.501 0.172 5.004 1.00 0.00 H new ATOM 0 HD3 ARG A 71 -0.170 1.327 6.279 1.00 0.00 H new ATOM 0 HE ARG A 71 -2.821 0.536 6.751 1.00 0.00 H new ATOM 0 HH11 ARG A 71 0.305 -1.111 6.439 1.00 0.00 H new ATOM 0 HH12 ARG A 71 -0.147 -2.432 7.522 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -3.406 -1.173 8.150 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -2.253 -2.467 8.493 1.00 0.00 H new ATOM 1076 N ALA A 72 -0.050 2.960 1.576 1.00 0.00 N ATOM 1077 CA ALA A 72 -0.360 2.586 0.206 1.00 0.00 C ATOM 1078 C ALA A 72 0.817 1.805 -0.383 1.00 0.00 C ATOM 1079 O ALA A 72 0.640 0.702 -0.896 1.00 0.00 O ATOM 1080 CB ALA A 72 -0.691 3.841 -0.604 1.00 0.00 C ATOM 0 H ALA A 72 -0.016 3.965 1.746 1.00 0.00 H new ATOM 0 HA ALA A 72 -1.236 1.938 0.174 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -0.923 3.560 -1.631 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -1.551 4.343 -0.162 1.00 0.00 H new ATOM 0 HB3 ALA A 72 0.166 4.515 -0.597 1.00 0.00 H new ATOM 1086 N GLU A 73 1.993 2.410 -0.289 1.00 0.00 N ATOM 1087 CA GLU A 73 3.198 1.785 -0.807 1.00 0.00 C ATOM 1088 C GLU A 73 3.305 0.342 -0.308 1.00 0.00 C ATOM 1089 O GLU A 73 3.238 -0.598 -1.098 1.00 0.00 O ATOM 1090 CB GLU A 73 4.441 2.591 -0.423 1.00 0.00 C ATOM 1091 CG GLU A 73 4.664 3.751 -1.396 1.00 0.00 C ATOM 1092 CD GLU A 73 6.152 4.082 -1.522 1.00 0.00 C ATOM 1093 OE1 GLU A 73 6.824 3.384 -2.312 1.00 0.00 O ATOM 1094 OE2 GLU A 73 6.585 5.026 -0.827 1.00 0.00 O ATOM 0 H GLU A 73 2.136 3.325 0.138 1.00 0.00 H new ATOM 0 HA GLU A 73 3.137 1.769 -1.895 1.00 0.00 H new ATOM 0 HB2 GLU A 73 4.330 2.978 0.590 1.00 0.00 H new ATOM 0 HB3 GLU A 73 5.315 1.940 -0.421 1.00 0.00 H new ATOM 0 HG2 GLU A 73 4.261 3.492 -2.375 1.00 0.00 H new ATOM 0 HG3 GLU A 73 4.120 4.630 -1.050 1.00 0.00 H new ATOM 1101 N ASN A 74 3.468 0.213 1.000 1.00 0.00 N ATOM 1102 CA ASN A 74 3.585 -1.099 1.614 1.00 0.00 C ATOM 1103 C ASN A 74 2.603 -2.061 0.941 1.00 0.00 C ATOM 1104 O ASN A 74 2.990 -3.143 0.504 1.00 0.00 O ATOM 1105 CB ASN A 74 3.244 -1.042 3.104 1.00 0.00 C ATOM 1106 CG ASN A 74 4.402 -1.575 3.952 1.00 0.00 C ATOM 1107 OD1 ASN A 74 4.504 -2.756 4.237 1.00 0.00 O ATOM 1108 ND2 ASN A 74 5.265 -0.639 4.336 1.00 0.00 N ATOM 0 H ASN A 74 3.522 0.995 1.652 1.00 0.00 H new ATOM 0 HA ASN A 74 4.614 -1.438 1.492 1.00 0.00 H new ATOM 0 HB2 ASN A 74 3.021 -0.014 3.391 1.00 0.00 H new ATOM 0 HB3 ASN A 74 2.346 -1.629 3.298 1.00 0.00 H new ATOM 0 HD21 ASN A 74 6.073 -0.893 4.905 1.00 0.00 H new ATOM 0 HD22 ASN A 74 5.119 0.333 4.062 1.00 0.00 H new ATOM 1115 N ILE A 75 1.351 -1.630 0.879 1.00 0.00 N ATOM 1116 CA ILE A 75 0.311 -2.440 0.267 1.00 0.00 C ATOM 1117 C ILE A 75 0.686 -2.730 -1.188 1.00 0.00 C ATOM 1118 O ILE A 75 0.744 -3.888 -1.598 1.00 0.00 O ATOM 1119 CB ILE A 75 -1.054 -1.768 0.428 1.00 0.00 C ATOM 1120 CG1 ILE A 75 -1.527 -1.828 1.882 1.00 0.00 C ATOM 1121 CG2 ILE A 75 -2.079 -2.374 -0.533 1.00 0.00 C ATOM 1122 CD1 ILE A 75 -2.748 -0.932 2.098 1.00 0.00 C ATOM 0 H ILE A 75 1.034 -0.731 1.242 1.00 0.00 H new ATOM 0 HA ILE A 75 0.229 -3.402 0.773 1.00 0.00 H new ATOM 0 HB ILE A 75 -0.949 -0.715 0.167 1.00 0.00 H new ATOM 0 HG12 ILE A 75 -1.775 -2.856 2.146 1.00 0.00 H new ATOM 0 HG13 ILE A 75 -0.720 -1.515 2.544 1.00 0.00 H new ATOM 0 HG21 ILE A 75 -3.041 -1.879 -0.399 1.00 0.00 H new ATOM 0 HG22 ILE A 75 -1.741 -2.237 -1.560 1.00 0.00 H new ATOM 0 HG23 ILE A 75 -2.187 -3.439 -0.326 1.00 0.00 H new ATOM 0 HD11 ILE A 75 -3.064 -0.993 3.139 1.00 0.00 H new ATOM 0 HD12 ILE A 75 -2.490 0.099 1.857 1.00 0.00 H new ATOM 0 HD13 ILE A 75 -3.561 -1.263 1.452 1.00 0.00 H new ATOM 1134 N LYS A 76 0.932 -1.658 -1.927 1.00 0.00 N ATOM 1135 CA LYS A 76 1.300 -1.783 -3.327 1.00 0.00 C ATOM 1136 C LYS A 76 2.391 -2.846 -3.470 1.00 0.00 C ATOM 1137 O LYS A 76 2.260 -3.772 -4.269 1.00 0.00 O ATOM 1138 CB LYS A 76 1.691 -0.420 -3.902 1.00 0.00 C ATOM 1139 CG LYS A 76 0.498 0.247 -4.590 1.00 0.00 C ATOM 1140 CD LYS A 76 0.725 1.752 -4.744 1.00 0.00 C ATOM 1141 CE LYS A 76 1.095 2.106 -6.186 1.00 0.00 C ATOM 1142 NZ LYS A 76 1.573 3.504 -6.270 1.00 0.00 N ATOM 0 H LYS A 76 0.884 -0.699 -1.583 1.00 0.00 H new ATOM 0 HA LYS A 76 0.447 -2.119 -3.916 1.00 0.00 H new ATOM 0 HB2 LYS A 76 2.061 0.223 -3.103 1.00 0.00 H new ATOM 0 HB3 LYS A 76 2.505 -0.542 -4.616 1.00 0.00 H new ATOM 0 HG2 LYS A 76 0.341 -0.203 -5.570 1.00 0.00 H new ATOM 0 HG3 LYS A 76 -0.407 0.070 -4.009 1.00 0.00 H new ATOM 0 HD2 LYS A 76 -0.177 2.291 -4.453 1.00 0.00 H new ATOM 0 HD3 LYS A 76 1.520 2.074 -4.071 1.00 0.00 H new ATOM 0 HE2 LYS A 76 1.869 1.428 -6.546 1.00 0.00 H new ATOM 0 HE3 LYS A 76 0.228 1.972 -6.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 1.931 3.692 -7.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 0.788 4.153 -6.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 2.337 3.652 -5.580 1.00 0.00 H new ATOM 1156 N LYS A 77 3.444 -2.678 -2.683 1.00 0.00 N ATOM 1157 CA LYS A 77 4.557 -3.612 -2.712 1.00 0.00 C ATOM 1158 C LYS A 77 4.040 -5.024 -2.432 1.00 0.00 C ATOM 1159 O LYS A 77 4.575 -6.000 -2.954 1.00 0.00 O ATOM 1160 CB LYS A 77 5.660 -3.159 -1.753 1.00 0.00 C ATOM 1161 CG LYS A 77 6.570 -2.121 -2.414 1.00 0.00 C ATOM 1162 CD LYS A 77 5.931 -0.732 -2.380 1.00 0.00 C ATOM 1163 CE LYS A 77 4.974 -0.539 -3.558 1.00 0.00 C ATOM 1164 NZ LYS A 77 5.509 0.468 -4.501 1.00 0.00 N ATOM 0 H LYS A 77 3.550 -1.909 -2.021 1.00 0.00 H new ATOM 0 HA LYS A 77 5.014 -3.631 -3.701 1.00 0.00 H new ATOM 0 HB2 LYS A 77 5.213 -2.736 -0.853 1.00 0.00 H new ATOM 0 HB3 LYS A 77 6.251 -4.020 -1.441 1.00 0.00 H new ATOM 0 HG2 LYS A 77 7.531 -2.096 -1.901 1.00 0.00 H new ATOM 0 HG3 LYS A 77 6.767 -2.410 -3.446 1.00 0.00 H new ATOM 0 HD2 LYS A 77 5.391 -0.599 -1.443 1.00 0.00 H new ATOM 0 HD3 LYS A 77 6.709 0.031 -2.410 1.00 0.00 H new ATOM 0 HE2 LYS A 77 4.828 -1.488 -4.074 1.00 0.00 H new ATOM 0 HE3 LYS A 77 3.998 -0.221 -3.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 4.847 0.587 -5.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 5.626 1.377 -4.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 6.430 0.149 -4.863 1.00 0.00 H new ATOM 1178 N TYR A 78 3.004 -5.088 -1.607 1.00 0.00 N ATOM 1179 CA TYR A 78 2.409 -6.365 -1.251 1.00 0.00 C ATOM 1180 C TYR A 78 1.398 -6.812 -2.309 1.00 0.00 C ATOM 1181 O TYR A 78 1.107 -8.001 -2.431 1.00 0.00 O ATOM 1182 CB TYR A 78 1.676 -6.134 0.072 1.00 0.00 C ATOM 1183 CG TYR A 78 0.420 -6.990 0.245 1.00 0.00 C ATOM 1184 CD1 TYR A 78 0.529 -8.296 0.678 1.00 0.00 C ATOM 1185 CD2 TYR A 78 -0.822 -6.457 -0.032 1.00 0.00 C ATOM 1186 CE1 TYR A 78 -0.653 -9.102 0.841 1.00 0.00 C ATOM 1187 CE2 TYR A 78 -2.005 -7.263 0.131 1.00 0.00 C ATOM 1188 CZ TYR A 78 -1.861 -8.546 0.560 1.00 0.00 C ATOM 1189 OH TYR A 78 -2.978 -9.307 0.714 1.00 0.00 O ATOM 0 H TYR A 78 2.562 -4.276 -1.175 1.00 0.00 H new ATOM 0 HA TYR A 78 3.174 -7.138 -1.176 1.00 0.00 H new ATOM 0 HB2 TYR A 78 2.360 -6.340 0.895 1.00 0.00 H new ATOM 0 HB3 TYR A 78 1.399 -5.082 0.143 1.00 0.00 H new ATOM 0 HD1 TYR A 78 1.501 -8.714 0.895 1.00 0.00 H new ATOM 0 HD2 TYR A 78 -0.907 -5.435 -0.371 1.00 0.00 H new ATOM 0 HE1 TYR A 78 -0.581 -10.125 1.179 1.00 0.00 H new ATOM 0 HE2 TYR A 78 -2.983 -6.858 -0.082 1.00 0.00 H new ATOM 0 HH TYR A 78 -3.769 -8.779 0.478 1.00 0.00 H new ATOM 1199 N LEU A 79 0.890 -5.835 -3.047 1.00 0.00 N ATOM 1200 CA LEU A 79 -0.082 -6.114 -4.090 1.00 0.00 C ATOM 1201 C LEU A 79 0.643 -6.646 -5.328 1.00 0.00 C ATOM 1202 O LEU A 79 0.186 -7.599 -5.958 1.00 0.00 O ATOM 1203 CB LEU A 79 -0.942 -4.878 -4.365 1.00 0.00 C ATOM 1204 CG LEU A 79 -1.885 -4.453 -3.238 1.00 0.00 C ATOM 1205 CD1 LEU A 79 -2.748 -3.264 -3.664 1.00 0.00 C ATOM 1206 CD2 LEU A 79 -2.731 -5.633 -2.757 1.00 0.00 C ATOM 0 H LEU A 79 1.133 -4.850 -2.943 1.00 0.00 H new ATOM 0 HA LEU A 79 -0.775 -6.891 -3.767 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -0.280 -4.042 -4.592 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -1.537 -5.065 -5.259 1.00 0.00 H new ATOM 0 HG LEU A 79 -1.281 -4.125 -2.392 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -3.409 -2.982 -2.845 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -2.106 -2.421 -3.918 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -3.345 -3.541 -4.533 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -3.393 -5.304 -1.956 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -3.327 -6.015 -3.586 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -2.077 -6.422 -2.386 1.00 0.00 H new