USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 463 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 69 THR OG1 : rot -17:sc= -4.07! USER MOD Set 1.2: A 70 ASN : amide:sc= 0.245 X(o=-3.8,f=-4.1) USER MOD Set 2.1: A 27 CYS SG : rot 173:sc= 0.939 USER MOD Set 2.2: A 38 HIS : no HD1:sc= -2.81 K(o=-1.5,f=-4.7!) USER MOD Set 2.3: A 51 CYS SG : rot 176:sc= 0.738 USER MOD Set 2.4: A 54 CYS SG : rot 121:sc= -0.37 USER MOD Single : A 8 HIS : no HD1:sc= -3.94! K(o=-3.9!,f=-0.89) USER MOD Single : A 10 GLN : amide:sc=-0.000165 K(o=-0.00016,f=-1.9) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -159:sc= -0.161 (180deg=-0.76) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 MET CE :methyl -137:sc= -0.421 (180deg=-1.01) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 126:sc= 0.991 USER MOD Single : A 49 LYS NZ :NH3+ 164:sc= -0.0276 (180deg=-0.296) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 180:sc=-0.000429 USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.153 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 180:sc= -0.128 USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 68 GLN : amide:sc= -0.0171 K(o=-0.017,f=-1.1) USER MOD Single : A 72 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 CYS SG : rot 98:sc= -5.09! USER MOD Single : A 76 TYR OH : rot 180:sc= 0 USER MOD Single : A 77 ASN : amide:sc= 0.292 X(o=0.29,f=-0.0079) USER MOD ----------------------------------------------------------------- ATOM 77 N ILE A 6 -5.020 -9.659 -0.544 1.00 0.00 N ATOM 78 CA ILE A 6 -4.240 -8.600 0.072 1.00 0.00 C ATOM 79 C ILE A 6 -4.842 -7.243 -0.270 1.00 0.00 C ATOM 80 O ILE A 6 -5.271 -7.010 -1.404 1.00 0.00 O ATOM 81 CB ILE A 6 -2.757 -8.642 -0.367 1.00 0.00 C ATOM 82 CG1 ILE A 6 -2.641 -8.630 -1.895 1.00 0.00 C ATOM 83 CG2 ILE A 6 -2.069 -9.867 0.221 1.00 0.00 C ATOM 84 CD1 ILE A 6 -1.212 -8.595 -2.400 1.00 0.00 C ATOM 0 HA ILE A 6 -4.270 -8.756 1.150 1.00 0.00 H new ATOM 0 HB ILE A 6 -2.257 -7.751 0.012 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -3.136 -9.515 -2.295 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -3.175 -7.763 -2.284 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -1.026 -9.885 -0.095 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -2.118 -9.824 1.309 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.570 -10.769 -0.130 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.211 -8.588 -3.490 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.718 -7.696 -2.031 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.678 -9.475 -2.042 1.00 0.00 H new ATOM 96 N PRO A 7 -4.908 -6.341 0.718 1.00 0.00 N ATOM 97 CA PRO A 7 -5.506 -5.019 0.536 1.00 0.00 C ATOM 98 C PRO A 7 -4.813 -4.206 -0.549 1.00 0.00 C ATOM 99 O PRO A 7 -3.597 -4.028 -0.535 1.00 0.00 O ATOM 100 CB PRO A 7 -5.329 -4.345 1.900 1.00 0.00 C ATOM 101 CG PRO A 7 -5.113 -5.463 2.863 1.00 0.00 C ATOM 102 CD PRO A 7 -4.413 -6.539 2.089 1.00 0.00 C ATOM 0 HA PRO A 7 -6.545 -5.093 0.215 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.480 -3.661 1.894 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.209 -3.759 2.167 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -4.511 -5.137 3.712 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -6.061 -5.823 3.263 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.329 -6.436 2.145 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.658 -7.532 2.467 1.00 0.00 H new ATOM 110 N HIS A 8 -5.602 -3.731 -1.502 1.00 0.00 N ATOM 111 CA HIS A 8 -5.105 -2.833 -2.534 1.00 0.00 C ATOM 112 C HIS A 8 -5.269 -1.390 -2.070 1.00 0.00 C ATOM 113 O HIS A 8 -6.360 -0.983 -1.662 1.00 0.00 O ATOM 114 CB HIS A 8 -5.825 -3.078 -3.874 1.00 0.00 C ATOM 115 CG HIS A 8 -7.300 -3.327 -3.752 1.00 0.00 C ATOM 116 ND1 HIS A 8 -7.849 -4.590 -3.785 1.00 0.00 N ATOM 117 CD2 HIS A 8 -8.339 -2.476 -3.596 1.00 0.00 C ATOM 118 CE1 HIS A 8 -9.157 -4.504 -3.649 1.00 0.00 C ATOM 119 NE2 HIS A 8 -9.482 -3.232 -3.533 1.00 0.00 N ATOM 0 H HIS A 8 -6.594 -3.954 -1.582 1.00 0.00 H new ATOM 0 HA HIS A 8 -4.046 -3.030 -2.700 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -5.667 -2.214 -4.520 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -5.365 -3.934 -4.368 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -8.280 -1.399 -3.533 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -9.846 -5.335 -3.635 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -10.428 -2.869 -3.416 1.00 0.00 H new ATOM 128 N PHE A 9 -4.186 -0.628 -2.118 1.00 0.00 N ATOM 129 CA PHE A 9 -4.161 0.698 -1.509 1.00 0.00 C ATOM 130 C PHE A 9 -4.195 1.820 -2.541 1.00 0.00 C ATOM 131 O PHE A 9 -4.112 1.583 -3.745 1.00 0.00 O ATOM 132 CB PHE A 9 -2.921 0.848 -0.625 1.00 0.00 C ATOM 133 CG PHE A 9 -2.908 -0.067 0.567 1.00 0.00 C ATOM 134 CD1 PHE A 9 -3.566 0.287 1.733 1.00 0.00 C ATOM 135 CD2 PHE A 9 -2.232 -1.276 0.526 1.00 0.00 C ATOM 136 CE1 PHE A 9 -3.553 -0.547 2.835 1.00 0.00 C ATOM 137 CE2 PHE A 9 -2.215 -2.114 1.623 1.00 0.00 C ATOM 138 CZ PHE A 9 -2.875 -1.750 2.779 1.00 0.00 C ATOM 0 H PHE A 9 -3.314 -0.902 -2.571 1.00 0.00 H new ATOM 0 HA PHE A 9 -5.064 0.786 -0.904 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.033 0.657 -1.227 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.856 1.880 -0.279 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -4.096 1.227 1.782 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.712 -1.566 -0.375 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.071 -0.259 3.738 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.685 -3.054 1.577 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.862 -2.404 3.638 1.00 0.00 H new ATOM 148 N GLN A 10 -4.329 3.042 -2.034 1.00 0.00 N ATOM 149 CA GLN A 10 -4.381 4.248 -2.848 1.00 0.00 C ATOM 150 C GLN A 10 -4.098 5.475 -1.981 1.00 0.00 C ATOM 151 O GLN A 10 -4.504 5.523 -0.821 1.00 0.00 O ATOM 152 CB GLN A 10 -5.769 4.410 -3.471 1.00 0.00 C ATOM 153 CG GLN A 10 -6.880 4.442 -2.429 1.00 0.00 C ATOM 154 CD GLN A 10 -8.082 5.253 -2.859 1.00 0.00 C ATOM 155 OE1 GLN A 10 -8.387 5.363 -4.045 1.00 0.00 O ATOM 156 NE2 GLN A 10 -8.768 5.839 -1.890 1.00 0.00 N ATOM 0 H GLN A 10 -4.405 3.223 -1.033 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.631 4.160 -3.634 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.796 5.331 -4.054 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -5.950 3.589 -4.164 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -7.197 3.421 -2.215 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -6.486 4.855 -1.500 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -8.480 5.722 -0.918 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -9.584 6.408 -2.115 1.00 0.00 H new ATOM 210 N GLY A 14 -0.781 11.687 -2.546 1.00 0.00 N ATOM 211 CA GLY A 14 0.525 11.381 -3.091 1.00 0.00 C ATOM 212 C GLY A 14 1.620 11.418 -2.044 1.00 0.00 C ATOM 213 O GLY A 14 1.876 10.415 -1.379 1.00 0.00 O ATOM 0 HA2 GLY A 14 0.500 10.393 -3.550 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.760 12.093 -3.882 1.00 0.00 H new ATOM 217 N TYR A 15 2.255 12.584 -1.905 1.00 0.00 N ATOM 218 CA TYR A 15 3.388 12.778 -0.993 1.00 0.00 C ATOM 219 C TYR A 15 4.614 12.011 -1.486 1.00 0.00 C ATOM 220 O TYR A 15 4.599 11.418 -2.567 1.00 0.00 O ATOM 221 CB TYR A 15 3.058 12.344 0.443 1.00 0.00 C ATOM 222 CG TYR A 15 1.939 13.122 1.101 1.00 0.00 C ATOM 223 CD1 TYR A 15 1.995 14.506 1.215 1.00 0.00 C ATOM 224 CD2 TYR A 15 0.833 12.465 1.618 1.00 0.00 C ATOM 225 CE1 TYR A 15 0.976 15.212 1.828 1.00 0.00 C ATOM 226 CE2 TYR A 15 -0.187 13.163 2.234 1.00 0.00 C ATOM 227 CZ TYR A 15 -0.113 14.534 2.337 1.00 0.00 C ATOM 228 OH TYR A 15 -1.127 15.228 2.958 1.00 0.00 O ATOM 0 H TYR A 15 1.998 13.424 -2.423 1.00 0.00 H new ATOM 0 HA TYR A 15 3.603 13.847 -0.982 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.791 11.287 0.436 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.956 12.442 1.052 1.00 0.00 H new ATOM 0 HD1 TYR A 15 2.847 15.038 0.819 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.768 11.390 1.538 1.00 0.00 H new ATOM 0 HE1 TYR A 15 1.032 16.288 1.908 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.040 12.635 2.634 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.817 14.600 3.257 1.00 0.00 H new ATOM 238 N LYS A 16 5.685 12.046 -0.704 1.00 0.00 N ATOM 239 CA LYS A 16 6.880 11.272 -1.018 1.00 0.00 C ATOM 240 C LYS A 16 7.308 10.448 0.185 1.00 0.00 C ATOM 241 O LYS A 16 8.389 9.860 0.207 1.00 0.00 O ATOM 242 CB LYS A 16 8.013 12.178 -1.497 1.00 0.00 C ATOM 243 CG LYS A 16 7.710 12.821 -2.838 1.00 0.00 C ATOM 244 CD LYS A 16 8.943 13.433 -3.474 1.00 0.00 C ATOM 245 CE LYS A 16 8.648 13.896 -4.892 1.00 0.00 C ATOM 246 NZ LYS A 16 8.121 12.793 -5.743 1.00 0.00 N ATOM 0 H LYS A 16 5.751 12.600 0.150 1.00 0.00 H new ATOM 0 HA LYS A 16 6.641 10.589 -1.833 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.191 12.957 -0.755 1.00 0.00 H new ATOM 0 HB3 LYS A 16 8.932 11.597 -1.575 1.00 0.00 H new ATOM 0 HG2 LYS A 16 7.290 12.073 -3.511 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.951 13.592 -2.706 1.00 0.00 H new ATOM 0 HD2 LYS A 16 9.285 14.277 -2.875 1.00 0.00 H new ATOM 0 HD3 LYS A 16 9.752 12.702 -3.486 1.00 0.00 H new ATOM 0 HE2 LYS A 16 7.923 14.710 -4.864 1.00 0.00 H new ATOM 0 HE3 LYS A 16 9.558 14.295 -5.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 8.266 13.029 -6.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.624 11.911 -5.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 7.105 12.668 -5.560 1.00 0.00 H new ATOM 260 N ILE A 17 6.431 10.410 1.178 1.00 0.00 N ATOM 261 CA ILE A 17 6.592 9.560 2.348 1.00 0.00 C ATOM 262 C ILE A 17 5.211 9.130 2.830 1.00 0.00 C ATOM 263 O ILE A 17 4.435 9.965 3.294 1.00 0.00 O ATOM 264 CB ILE A 17 7.318 10.297 3.508 1.00 0.00 C ATOM 265 CG1 ILE A 17 8.739 10.707 3.101 1.00 0.00 C ATOM 266 CG2 ILE A 17 7.358 9.423 4.757 1.00 0.00 C ATOM 267 CD1 ILE A 17 9.478 11.489 4.165 1.00 0.00 C ATOM 0 H ILE A 17 5.581 10.973 1.194 1.00 0.00 H new ATOM 0 HA ILE A 17 7.200 8.701 2.062 1.00 0.00 H new ATOM 0 HB ILE A 17 6.754 11.203 3.732 1.00 0.00 H new ATOM 0 HG12 ILE A 17 9.310 9.811 2.859 1.00 0.00 H new ATOM 0 HG13 ILE A 17 8.688 11.307 2.192 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.870 9.956 5.558 1.00 0.00 H new ATOM 0 HG22 ILE A 17 6.340 9.189 5.070 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.892 8.499 4.537 1.00 0.00 H new ATOM 0 HD11 ILE A 17 10.475 11.743 3.804 1.00 0.00 H new ATOM 0 HD12 ILE A 17 8.930 12.404 4.391 1.00 0.00 H new ATOM 0 HD13 ILE A 17 9.562 10.885 5.068 1.00 0.00 H new ATOM 279 N ILE A 18 4.872 7.855 2.686 1.00 0.00 N ATOM 280 CA ILE A 18 3.583 7.386 3.223 1.00 0.00 C ATOM 281 C ILE A 18 3.766 6.512 4.459 1.00 0.00 C ATOM 282 O ILE A 18 4.542 5.564 4.453 1.00 0.00 O ATOM 283 CB ILE A 18 2.740 6.616 2.175 1.00 0.00 C ATOM 284 CG1 ILE A 18 2.275 7.563 1.069 1.00 0.00 C ATOM 285 CG2 ILE A 18 1.534 5.946 2.838 1.00 0.00 C ATOM 286 CD1 ILE A 18 1.601 6.860 -0.089 1.00 0.00 C ATOM 0 H ILE A 18 5.439 7.145 2.223 1.00 0.00 H new ATOM 0 HA ILE A 18 3.040 8.290 3.500 1.00 0.00 H new ATOM 0 HB ILE A 18 3.366 5.840 1.734 1.00 0.00 H new ATOM 0 HG12 ILE A 18 1.583 8.291 1.493 1.00 0.00 H new ATOM 0 HG13 ILE A 18 3.134 8.120 0.694 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.956 5.411 2.085 1.00 0.00 H new ATOM 0 HG22 ILE A 18 1.879 5.244 3.597 1.00 0.00 H new ATOM 0 HG23 ILE A 18 0.907 6.706 3.305 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.298 7.595 -0.835 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.297 6.152 -0.539 1.00 0.00 H new ATOM 0 HD13 ILE A 18 0.722 6.326 0.272 1.00 0.00 H new ATOM 298 N GLU A 19 3.039 6.835 5.520 1.00 0.00 N ATOM 299 CA GLU A 19 3.038 6.010 6.717 1.00 0.00 C ATOM 300 C GLU A 19 1.923 4.980 6.624 1.00 0.00 C ATOM 301 O GLU A 19 0.808 5.302 6.201 1.00 0.00 O ATOM 302 CB GLU A 19 2.847 6.856 7.980 1.00 0.00 C ATOM 303 CG GLU A 19 3.748 8.076 8.061 1.00 0.00 C ATOM 304 CD GLU A 19 3.051 9.342 7.606 1.00 0.00 C ATOM 305 OE1 GLU A 19 2.836 9.506 6.391 1.00 0.00 O ATOM 306 OE2 GLU A 19 2.718 10.184 8.469 1.00 0.00 O ATOM 0 H GLU A 19 2.444 7.661 5.575 1.00 0.00 H new ATOM 0 HA GLU A 19 4.005 5.511 6.785 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.808 7.183 8.030 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.026 6.229 8.853 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.091 8.203 9.088 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.633 7.911 7.447 1.00 0.00 H new ATOM 313 N ILE A 20 2.222 3.747 7.008 1.00 0.00 N ATOM 314 CA ILE A 20 1.253 2.663 6.926 1.00 0.00 C ATOM 315 C ILE A 20 1.292 1.793 8.177 1.00 0.00 C ATOM 316 O ILE A 20 2.337 1.636 8.804 1.00 0.00 O ATOM 317 CB ILE A 20 1.475 1.778 5.677 1.00 0.00 C ATOM 318 CG1 ILE A 20 2.946 1.370 5.553 1.00 0.00 C ATOM 319 CG2 ILE A 20 0.999 2.497 4.421 1.00 0.00 C ATOM 320 CD1 ILE A 20 3.232 0.473 4.367 1.00 0.00 C ATOM 0 H ILE A 20 3.131 3.472 7.381 1.00 0.00 H new ATOM 0 HA ILE A 20 0.272 3.131 6.844 1.00 0.00 H new ATOM 0 HB ILE A 20 0.885 0.869 5.791 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.557 2.269 5.473 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.250 0.858 6.466 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.163 1.859 3.552 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.064 2.721 4.511 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.557 3.426 4.300 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.293 0.226 4.345 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.648 -0.443 4.455 1.00 0.00 H new ATOM 0 HD13 ILE A 20 2.961 0.990 3.446 1.00 0.00 H new ATOM 332 N GLY A 21 0.142 1.235 8.534 1.00 0.00 N ATOM 333 CA GLY A 21 0.055 0.384 9.707 1.00 0.00 C ATOM 334 C GLY A 21 0.212 -1.083 9.363 1.00 0.00 C ATOM 335 O GLY A 21 -0.243 -1.957 10.101 1.00 0.00 O ATOM 0 H GLY A 21 -0.736 1.357 8.030 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.826 0.673 10.421 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.907 0.540 10.196 1.00 0.00 H new ATOM 339 N VAL A 22 0.855 -1.347 8.233 1.00 0.00 N ATOM 340 CA VAL A 22 1.099 -2.707 7.775 1.00 0.00 C ATOM 341 C VAL A 22 2.531 -2.837 7.266 1.00 0.00 C ATOM 342 O VAL A 22 3.088 -1.886 6.722 1.00 0.00 O ATOM 343 CB VAL A 22 0.122 -3.128 6.648 1.00 0.00 C ATOM 344 CG1 VAL A 22 -1.301 -3.241 7.177 1.00 0.00 C ATOM 345 CG2 VAL A 22 0.179 -2.147 5.484 1.00 0.00 C ATOM 0 H VAL A 22 1.221 -0.627 7.610 1.00 0.00 H new ATOM 0 HA VAL A 22 0.938 -3.367 8.628 1.00 0.00 H new ATOM 0 HB VAL A 22 0.433 -4.108 6.286 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.968 -3.538 6.367 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -1.336 -3.989 7.969 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -1.619 -2.277 7.574 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -0.516 -2.465 4.706 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -0.097 -1.152 5.833 1.00 0.00 H new ATOM 0 HG23 VAL A 22 1.191 -2.122 5.079 1.00 0.00 H new ATOM 355 N LYS A 23 3.128 -4.006 7.453 1.00 0.00 N ATOM 356 CA LYS A 23 4.487 -4.243 6.978 1.00 0.00 C ATOM 357 C LYS A 23 4.478 -4.926 5.615 1.00 0.00 C ATOM 358 O LYS A 23 5.525 -5.320 5.107 1.00 0.00 O ATOM 359 CB LYS A 23 5.291 -5.079 7.981 1.00 0.00 C ATOM 360 CG LYS A 23 5.690 -4.317 9.237 1.00 0.00 C ATOM 361 CD LYS A 23 6.658 -5.117 10.095 1.00 0.00 C ATOM 362 CE LYS A 23 7.077 -4.340 11.334 1.00 0.00 C ATOM 363 NZ LYS A 23 8.059 -5.093 12.157 1.00 0.00 N ATOM 0 H LYS A 23 2.698 -4.801 7.926 1.00 0.00 H new ATOM 0 HA LYS A 23 4.970 -3.271 6.878 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.702 -5.950 8.268 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.191 -5.450 7.491 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.149 -3.369 8.957 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.799 -4.080 9.818 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.191 -6.056 10.393 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.541 -5.372 9.508 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.511 -3.386 11.034 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.197 -4.115 11.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.318 -4.529 12.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.637 -5.992 12.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.910 -5.286 11.592 1.00 0.00 H new ATOM 377 N GLU A 24 3.297 -5.060 5.028 1.00 0.00 N ATOM 378 CA GLU A 24 3.164 -5.632 3.697 1.00 0.00 C ATOM 379 C GLU A 24 2.275 -4.747 2.834 1.00 0.00 C ATOM 380 O GLU A 24 1.106 -4.520 3.144 1.00 0.00 O ATOM 381 CB GLU A 24 2.620 -7.060 3.773 1.00 0.00 C ATOM 382 CG GLU A 24 3.642 -8.054 4.304 1.00 0.00 C ATOM 383 CD GLU A 24 3.085 -9.453 4.449 1.00 0.00 C ATOM 384 OE1 GLU A 24 2.787 -10.091 3.419 1.00 0.00 O ATOM 385 OE2 GLU A 24 2.947 -9.920 5.600 1.00 0.00 O ATOM 0 H GLU A 24 2.414 -4.779 5.455 1.00 0.00 H new ATOM 0 HA GLU A 24 4.150 -5.680 3.235 1.00 0.00 H new ATOM 0 HB2 GLU A 24 1.739 -7.074 4.415 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.297 -7.374 2.780 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.500 -8.078 3.632 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.005 -7.711 5.273 1.00 0.00 H new ATOM 392 N PHE A 25 2.855 -4.237 1.762 1.00 0.00 N ATOM 393 CA PHE A 25 2.209 -3.255 0.907 1.00 0.00 C ATOM 394 C PHE A 25 2.546 -3.555 -0.554 1.00 0.00 C ATOM 395 O PHE A 25 3.524 -4.244 -0.835 1.00 0.00 O ATOM 396 CB PHE A 25 2.726 -1.860 1.309 1.00 0.00 C ATOM 397 CG PHE A 25 2.052 -0.695 0.639 1.00 0.00 C ATOM 398 CD1 PHE A 25 2.507 -0.215 -0.579 1.00 0.00 C ATOM 399 CD2 PHE A 25 0.979 -0.062 1.244 1.00 0.00 C ATOM 400 CE1 PHE A 25 1.901 0.870 -1.184 1.00 0.00 C ATOM 401 CE2 PHE A 25 0.368 1.021 0.644 1.00 0.00 C ATOM 402 CZ PHE A 25 0.829 1.487 -0.571 1.00 0.00 C ATOM 0 H PHE A 25 3.794 -4.494 1.458 1.00 0.00 H new ATOM 0 HA PHE A 25 1.126 -3.291 1.022 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.615 -1.749 2.388 1.00 0.00 H new ATOM 0 HB3 PHE A 25 3.793 -1.812 1.092 1.00 0.00 H new ATOM 0 HD1 PHE A 25 3.346 -0.695 -1.061 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.616 -0.420 2.196 1.00 0.00 H new ATOM 0 HE1 PHE A 25 2.265 1.234 -2.133 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -0.470 1.503 1.125 1.00 0.00 H new ATOM 0 HZ PHE A 25 0.351 2.334 -1.042 1.00 0.00 H new ATOM 412 N MET A 26 1.724 -3.085 -1.481 1.00 0.00 N ATOM 413 CA MET A 26 2.083 -3.121 -2.892 1.00 0.00 C ATOM 414 C MET A 26 1.491 -1.918 -3.612 1.00 0.00 C ATOM 415 O MET A 26 0.456 -1.398 -3.206 1.00 0.00 O ATOM 416 CB MET A 26 1.627 -4.412 -3.583 1.00 0.00 C ATOM 417 CG MET A 26 2.184 -4.519 -4.994 1.00 0.00 C ATOM 418 SD MET A 26 1.602 -5.944 -5.925 1.00 0.00 S ATOM 419 CE MET A 26 2.563 -5.738 -7.426 1.00 0.00 C ATOM 0 H MET A 26 0.810 -2.677 -1.284 1.00 0.00 H new ATOM 0 HA MET A 26 3.171 -3.090 -2.945 1.00 0.00 H new ATOM 0 HB2 MET A 26 1.951 -5.273 -2.997 1.00 0.00 H new ATOM 0 HB3 MET A 26 0.538 -4.441 -3.618 1.00 0.00 H new ATOM 0 HG2 MET A 26 1.925 -3.613 -5.542 1.00 0.00 H new ATOM 0 HG3 MET A 26 3.272 -4.558 -4.939 1.00 0.00 H new ATOM 0 HE1 MET A 26 2.326 -6.542 -8.123 1.00 0.00 H new ATOM 0 HE2 MET A 26 2.322 -4.779 -7.884 1.00 0.00 H new ATOM 0 HE3 MET A 26 3.626 -5.768 -7.185 1.00 0.00 H new ATOM 429 N CYS A 27 2.167 -1.479 -4.670 1.00 0.00 N ATOM 430 CA CYS A 27 1.695 -0.367 -5.487 1.00 0.00 C ATOM 431 C CYS A 27 0.300 -0.637 -6.053 1.00 0.00 C ATOM 432 O CYS A 27 -0.590 0.203 -5.937 1.00 0.00 O ATOM 433 CB CYS A 27 2.670 -0.108 -6.642 1.00 0.00 C ATOM 434 SG CYS A 27 4.296 0.519 -6.151 1.00 0.00 S ATOM 0 H CYS A 27 3.051 -1.881 -4.983 1.00 0.00 H new ATOM 0 HA CYS A 27 1.641 0.512 -4.845 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.808 -1.037 -7.195 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.215 0.606 -7.328 1.00 0.00 H new ATOM 0 HG CYS A 27 5.078 0.556 -7.189 1.00 0.00 H new ATOM 439 N VAL A 28 0.123 -1.820 -6.657 1.00 0.00 N ATOM 440 CA VAL A 28 -1.100 -2.165 -7.399 1.00 0.00 C ATOM 441 C VAL A 28 -1.183 -1.349 -8.690 1.00 0.00 C ATOM 442 O VAL A 28 -1.314 -1.900 -9.785 1.00 0.00 O ATOM 443 CB VAL A 28 -2.390 -1.955 -6.561 1.00 0.00 C ATOM 444 CG1 VAL A 28 -3.627 -2.304 -7.378 1.00 0.00 C ATOM 445 CG2 VAL A 28 -2.349 -2.781 -5.282 1.00 0.00 C ATOM 0 H VAL A 28 0.821 -2.564 -6.646 1.00 0.00 H new ATOM 0 HA VAL A 28 -1.036 -3.227 -7.634 1.00 0.00 H new ATOM 0 HB VAL A 28 -2.443 -0.902 -6.286 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -4.519 -2.150 -6.771 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -3.673 -1.665 -8.260 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -3.576 -3.348 -7.688 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.264 -2.616 -4.713 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -2.264 -3.838 -5.534 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -1.490 -2.481 -4.682 1.00 0.00 H new ATOM 581 N HIS A 38 3.361 -2.761 -10.202 1.00 0.00 N ATOM 582 CA HIS A 38 4.691 -2.179 -10.107 1.00 0.00 C ATOM 583 C HIS A 38 5.626 -3.024 -9.252 1.00 0.00 C ATOM 584 O HIS A 38 6.435 -3.785 -9.767 1.00 0.00 O ATOM 585 CB HIS A 38 4.626 -0.739 -9.571 1.00 0.00 C ATOM 586 CG HIS A 38 5.933 -0.014 -9.661 1.00 0.00 C ATOM 587 ND1 HIS A 38 6.541 0.632 -8.587 1.00 0.00 N ATOM 588 CD2 HIS A 38 6.754 0.160 -10.719 1.00 0.00 C ATOM 589 CE1 HIS A 38 7.684 1.163 -9.014 1.00 0.00 C ATOM 590 NE2 HIS A 38 7.833 0.887 -10.293 1.00 0.00 N ATOM 0 HA HIS A 38 5.100 -2.157 -11.117 1.00 0.00 H new ATOM 0 HB2 HIS A 38 3.872 -0.185 -10.129 1.00 0.00 H new ATOM 0 HB3 HIS A 38 4.301 -0.760 -8.531 1.00 0.00 H new ATOM 0 HD2 HIS A 38 6.589 -0.208 -11.721 1.00 0.00 H new ATOM 0 HE1 HIS A 38 8.377 1.729 -8.409 1.00 0.00 H new ATOM 0 HE2 HIS A 38 8.624 1.169 -10.872 1.00 0.00 H new ATOM 598 N ILE A 39 5.499 -2.890 -7.947 1.00 0.00 N ATOM 599 CA ILE A 39 6.471 -3.468 -7.019 1.00 0.00 C ATOM 600 C ILE A 39 5.809 -3.966 -5.737 1.00 0.00 C ATOM 601 O ILE A 39 4.935 -3.294 -5.183 1.00 0.00 O ATOM 602 CB ILE A 39 7.554 -2.417 -6.662 1.00 0.00 C ATOM 603 CG1 ILE A 39 8.458 -2.152 -7.867 1.00 0.00 C ATOM 604 CG2 ILE A 39 8.375 -2.844 -5.455 1.00 0.00 C ATOM 605 CD1 ILE A 39 9.331 -3.327 -8.259 1.00 0.00 C ATOM 0 H ILE A 39 4.734 -2.387 -7.497 1.00 0.00 H new ATOM 0 HA ILE A 39 6.929 -4.322 -7.518 1.00 0.00 H new ATOM 0 HB ILE A 39 7.044 -1.491 -6.397 1.00 0.00 H new ATOM 0 HG12 ILE A 39 7.837 -1.875 -8.719 1.00 0.00 H new ATOM 0 HG13 ILE A 39 9.097 -1.297 -7.647 1.00 0.00 H new ATOM 0 HG21 ILE A 39 9.123 -2.082 -5.236 1.00 0.00 H new ATOM 0 HG22 ILE A 39 7.719 -2.967 -4.593 1.00 0.00 H new ATOM 0 HG23 ILE A 39 8.872 -3.790 -5.670 1.00 0.00 H new ATOM 0 HD11 ILE A 39 9.940 -3.056 -9.121 1.00 0.00 H new ATOM 0 HD12 ILE A 39 9.980 -3.592 -7.425 1.00 0.00 H new ATOM 0 HD13 ILE A 39 8.701 -4.179 -8.514 1.00 0.00 H new ATOM 617 N PHE A 40 6.229 -5.146 -5.288 1.00 0.00 N ATOM 618 CA PHE A 40 5.811 -5.691 -4.000 1.00 0.00 C ATOM 619 C PHE A 40 6.662 -5.074 -2.893 1.00 0.00 C ATOM 620 O PHE A 40 7.890 -5.043 -2.990 1.00 0.00 O ATOM 621 CB PHE A 40 5.970 -7.217 -3.976 1.00 0.00 C ATOM 622 CG PHE A 40 5.150 -7.945 -5.006 1.00 0.00 C ATOM 623 CD1 PHE A 40 5.633 -8.130 -6.293 1.00 0.00 C ATOM 624 CD2 PHE A 40 3.902 -8.453 -4.682 1.00 0.00 C ATOM 625 CE1 PHE A 40 4.885 -8.807 -7.237 1.00 0.00 C ATOM 626 CE2 PHE A 40 3.150 -9.130 -5.623 1.00 0.00 C ATOM 627 CZ PHE A 40 3.641 -9.307 -6.902 1.00 0.00 C ATOM 0 H PHE A 40 6.867 -5.750 -5.806 1.00 0.00 H new ATOM 0 HA PHE A 40 4.760 -5.450 -3.843 1.00 0.00 H new ATOM 0 HB2 PHE A 40 7.021 -7.463 -4.127 1.00 0.00 H new ATOM 0 HB3 PHE A 40 5.696 -7.583 -2.987 1.00 0.00 H new ATOM 0 HD1 PHE A 40 6.604 -7.741 -6.560 1.00 0.00 H new ATOM 0 HD2 PHE A 40 3.513 -8.318 -3.683 1.00 0.00 H new ATOM 0 HE1 PHE A 40 5.272 -8.945 -8.236 1.00 0.00 H new ATOM 0 HE2 PHE A 40 2.178 -9.521 -5.359 1.00 0.00 H new ATOM 0 HZ PHE A 40 3.054 -9.835 -7.639 1.00 0.00 H new ATOM 637 N ILE A 41 6.014 -4.584 -1.850 1.00 0.00 N ATOM 638 CA ILE A 41 6.708 -3.851 -0.803 1.00 0.00 C ATOM 639 C ILE A 41 6.456 -4.480 0.564 1.00 0.00 C ATOM 640 O ILE A 41 5.539 -4.083 1.282 1.00 0.00 O ATOM 641 CB ILE A 41 6.252 -2.374 -0.769 1.00 0.00 C ATOM 642 CG1 ILE A 41 6.265 -1.783 -2.180 1.00 0.00 C ATOM 643 CG2 ILE A 41 7.148 -1.559 0.157 1.00 0.00 C ATOM 644 CD1 ILE A 41 5.582 -0.439 -2.280 1.00 0.00 C ATOM 0 H ILE A 41 5.009 -4.680 -1.705 1.00 0.00 H new ATOM 0 HA ILE A 41 7.774 -3.895 -1.028 1.00 0.00 H new ATOM 0 HB ILE A 41 5.233 -2.335 -0.384 1.00 0.00 H new ATOM 0 HG12 ILE A 41 7.298 -1.682 -2.513 1.00 0.00 H new ATOM 0 HG13 ILE A 41 5.778 -2.480 -2.861 1.00 0.00 H new ATOM 0 HG21 ILE A 41 6.812 -0.522 0.168 1.00 0.00 H new ATOM 0 HG22 ILE A 41 7.097 -1.968 1.166 1.00 0.00 H new ATOM 0 HG23 ILE A 41 8.177 -1.603 -0.200 1.00 0.00 H new ATOM 0 HD11 ILE A 41 5.630 -0.082 -3.309 1.00 0.00 H new ATOM 0 HD12 ILE A 41 4.539 -0.538 -1.979 1.00 0.00 H new ATOM 0 HD13 ILE A 41 6.083 0.273 -1.625 1.00 0.00 H new ATOM 656 N ASP A 42 7.246 -5.479 0.913 1.00 0.00 N ATOM 657 CA ASP A 42 7.149 -6.079 2.237 1.00 0.00 C ATOM 658 C ASP A 42 8.347 -5.660 3.077 1.00 0.00 C ATOM 659 O ASP A 42 9.480 -5.638 2.594 1.00 0.00 O ATOM 660 CB ASP A 42 7.049 -7.610 2.161 1.00 0.00 C ATOM 661 CG ASP A 42 8.337 -8.274 1.720 1.00 0.00 C ATOM 662 OD1 ASP A 42 8.589 -8.347 0.498 1.00 0.00 O ATOM 663 OD2 ASP A 42 9.108 -8.726 2.592 1.00 0.00 O ATOM 0 H ASP A 42 7.956 -5.891 0.307 1.00 0.00 H new ATOM 0 HA ASP A 42 6.234 -5.720 2.708 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.765 -7.998 3.139 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.253 -7.881 1.468 1.00 0.00 H new ATOM 668 N MET A 43 8.088 -5.291 4.317 1.00 0.00 N ATOM 669 CA MET A 43 9.139 -4.837 5.214 1.00 0.00 C ATOM 670 C MET A 43 9.829 -6.024 5.867 1.00 0.00 C ATOM 671 O MET A 43 11.043 -6.186 5.752 1.00 0.00 O ATOM 672 CB MET A 43 8.568 -3.911 6.288 1.00 0.00 C ATOM 673 CG MET A 43 7.910 -2.660 5.731 1.00 0.00 C ATOM 674 SD MET A 43 7.269 -1.583 7.023 1.00 0.00 S ATOM 675 CE MET A 43 6.484 -0.311 6.038 1.00 0.00 C ATOM 0 H MET A 43 7.155 -5.296 4.730 1.00 0.00 H new ATOM 0 HA MET A 43 9.871 -4.282 4.627 1.00 0.00 H new ATOM 0 HB2 MET A 43 7.837 -4.463 6.879 1.00 0.00 H new ATOM 0 HB3 MET A 43 9.370 -3.618 6.966 1.00 0.00 H new ATOM 0 HG2 MET A 43 8.634 -2.110 5.130 1.00 0.00 H new ATOM 0 HG3 MET A 43 7.096 -2.947 5.065 1.00 0.00 H new ATOM 0 HE1 MET A 43 6.713 0.668 6.459 1.00 0.00 H new ATOM 0 HE2 MET A 43 6.855 -0.362 5.014 1.00 0.00 H new ATOM 0 HE3 MET A 43 5.405 -0.463 6.040 1.00 0.00 H new ATOM 685 N GLY A 44 9.046 -6.854 6.541 1.00 0.00 N ATOM 686 CA GLY A 44 9.587 -8.026 7.200 1.00 0.00 C ATOM 687 C GLY A 44 10.516 -7.673 8.347 1.00 0.00 C ATOM 688 O GLY A 44 10.072 -7.494 9.481 1.00 0.00 O ATOM 0 H GLY A 44 8.038 -6.735 6.644 1.00 0.00 H new ATOM 0 HA2 GLY A 44 8.767 -8.638 7.576 1.00 0.00 H new ATOM 0 HA3 GLY A 44 10.128 -8.631 6.472 1.00 0.00 H new ATOM 692 N SER A 45 11.801 -7.559 8.043 1.00 0.00 N ATOM 693 CA SER A 45 12.811 -7.258 9.047 1.00 0.00 C ATOM 694 C SER A 45 12.729 -5.801 9.500 1.00 0.00 C ATOM 695 O SER A 45 12.964 -5.492 10.666 1.00 0.00 O ATOM 696 CB SER A 45 14.203 -7.539 8.483 1.00 0.00 C ATOM 697 OG SER A 45 14.303 -8.868 7.997 1.00 0.00 O ATOM 0 H SER A 45 12.171 -7.672 7.099 1.00 0.00 H new ATOM 0 HA SER A 45 12.626 -7.896 9.911 1.00 0.00 H new ATOM 0 HB2 SER A 45 14.420 -6.838 7.677 1.00 0.00 H new ATOM 0 HB3 SER A 45 14.952 -7.376 9.258 1.00 0.00 H new ATOM 0 HG SER A 45 15.203 -9.019 7.641 1.00 0.00 H new ATOM 703 N THR A 46 12.386 -4.906 8.585 1.00 0.00 N ATOM 704 CA THR A 46 12.391 -3.486 8.890 1.00 0.00 C ATOM 705 C THR A 46 11.004 -2.986 9.290 1.00 0.00 C ATOM 706 O THR A 46 9.999 -3.672 9.099 1.00 0.00 O ATOM 707 CB THR A 46 12.913 -2.666 7.694 1.00 0.00 C ATOM 708 OG1 THR A 46 12.185 -3.007 6.505 1.00 0.00 O ATOM 709 CG2 THR A 46 14.397 -2.913 7.471 1.00 0.00 C ATOM 0 H THR A 46 12.103 -5.137 7.633 1.00 0.00 H new ATOM 0 HA THR A 46 13.062 -3.347 9.738 1.00 0.00 H new ATOM 0 HB THR A 46 12.766 -1.610 7.920 1.00 0.00 H new ATOM 0 HG1 THR A 46 11.820 -2.193 6.100 1.00 0.00 H new ATOM 0 HG21 THR A 46 14.740 -2.323 6.621 1.00 0.00 H new ATOM 0 HG22 THR A 46 14.952 -2.623 8.363 1.00 0.00 H new ATOM 0 HG23 THR A 46 14.563 -3.971 7.269 1.00 0.00 H new ATOM 717 N ASP A 47 10.970 -1.794 9.873 1.00 0.00 N ATOM 718 CA ASP A 47 9.718 -1.131 10.220 1.00 0.00 C ATOM 719 C ASP A 47 9.549 0.111 9.349 1.00 0.00 C ATOM 720 O ASP A 47 8.846 1.060 9.696 1.00 0.00 O ATOM 721 CB ASP A 47 9.689 -0.769 11.712 1.00 0.00 C ATOM 722 CG ASP A 47 10.773 0.212 12.122 1.00 0.00 C ATOM 723 OD1 ASP A 47 11.971 -0.082 11.915 1.00 0.00 O ATOM 724 OD2 ASP A 47 10.434 1.270 12.686 1.00 0.00 O ATOM 0 H ASP A 47 11.805 -1.261 10.118 1.00 0.00 H new ATOM 0 HA ASP A 47 8.886 -1.810 10.034 1.00 0.00 H new ATOM 0 HB2 ASP A 47 8.715 -0.344 11.955 1.00 0.00 H new ATOM 0 HB3 ASP A 47 9.794 -1.681 12.300 1.00 0.00 H new ATOM 729 N GLU A 48 10.212 0.075 8.208 1.00 0.00 N ATOM 730 CA GLU A 48 10.125 1.116 7.201 1.00 0.00 C ATOM 731 C GLU A 48 10.682 0.563 5.894 1.00 0.00 C ATOM 732 O GLU A 48 11.477 -0.381 5.915 1.00 0.00 O ATOM 733 CB GLU A 48 10.912 2.359 7.627 1.00 0.00 C ATOM 734 CG GLU A 48 12.394 2.097 7.845 1.00 0.00 C ATOM 735 CD GLU A 48 13.166 3.353 8.181 1.00 0.00 C ATOM 736 OE1 GLU A 48 13.248 3.707 9.376 1.00 0.00 O ATOM 737 OE2 GLU A 48 13.711 3.986 7.254 1.00 0.00 O ATOM 0 H GLU A 48 10.836 -0.690 7.951 1.00 0.00 H new ATOM 0 HA GLU A 48 9.084 1.414 7.074 1.00 0.00 H new ATOM 0 HB2 GLU A 48 10.796 3.130 6.866 1.00 0.00 H new ATOM 0 HB3 GLU A 48 10.482 2.753 8.548 1.00 0.00 H new ATOM 0 HG2 GLU A 48 12.516 1.374 8.651 1.00 0.00 H new ATOM 0 HG3 GLU A 48 12.815 1.646 6.946 1.00 0.00 H new ATOM 744 N LYS A 49 10.257 1.113 4.768 1.00 0.00 N ATOM 745 CA LYS A 49 10.781 0.677 3.480 1.00 0.00 C ATOM 746 C LYS A 49 10.424 1.680 2.394 1.00 0.00 C ATOM 747 O LYS A 49 9.373 2.313 2.441 1.00 0.00 O ATOM 748 CB LYS A 49 10.225 -0.701 3.109 1.00 0.00 C ATOM 749 CG LYS A 49 11.021 -1.411 2.025 1.00 0.00 C ATOM 750 CD LYS A 49 10.353 -2.708 1.604 1.00 0.00 C ATOM 751 CE LYS A 49 11.245 -3.528 0.686 1.00 0.00 C ATOM 752 NZ LYS A 49 12.460 -4.018 1.391 1.00 0.00 N ATOM 0 H LYS A 49 9.558 1.854 4.717 1.00 0.00 H new ATOM 0 HA LYS A 49 11.866 0.610 3.562 1.00 0.00 H new ATOM 0 HB2 LYS A 49 10.205 -1.327 4.001 1.00 0.00 H new ATOM 0 HB3 LYS A 49 9.194 -0.589 2.775 1.00 0.00 H new ATOM 0 HG2 LYS A 49 11.124 -0.756 1.160 1.00 0.00 H new ATOM 0 HG3 LYS A 49 12.027 -1.620 2.389 1.00 0.00 H new ATOM 0 HD2 LYS A 49 10.105 -3.294 2.489 1.00 0.00 H new ATOM 0 HD3 LYS A 49 9.415 -2.486 1.096 1.00 0.00 H new ATOM 0 HE2 LYS A 49 10.683 -4.377 0.296 1.00 0.00 H new ATOM 0 HE3 LYS A 49 11.541 -2.922 -0.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 12.899 -4.780 0.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 13.136 -3.236 1.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 12.195 -4.381 2.329 1.00 0.00 H new ATOM 766 N ILE A 50 11.305 1.830 1.422 1.00 0.00 N ATOM 767 CA ILE A 50 11.042 2.699 0.290 1.00 0.00 C ATOM 768 C ILE A 50 10.789 1.852 -0.956 1.00 0.00 C ATOM 769 O ILE A 50 11.402 0.803 -1.136 1.00 0.00 O ATOM 770 CB ILE A 50 12.215 3.683 0.046 1.00 0.00 C ATOM 771 CG1 ILE A 50 11.838 4.722 -1.014 1.00 0.00 C ATOM 772 CG2 ILE A 50 13.476 2.934 -0.371 1.00 0.00 C ATOM 773 CD1 ILE A 50 12.918 5.754 -1.266 1.00 0.00 C ATOM 0 H ILE A 50 12.210 1.361 1.394 1.00 0.00 H new ATOM 0 HA ILE A 50 10.156 3.294 0.511 1.00 0.00 H new ATOM 0 HB ILE A 50 12.419 4.202 0.983 1.00 0.00 H new ATOM 0 HG12 ILE A 50 11.613 4.209 -1.949 1.00 0.00 H new ATOM 0 HG13 ILE A 50 10.926 5.232 -0.702 1.00 0.00 H new ATOM 0 HG21 ILE A 50 14.284 3.646 -0.536 1.00 0.00 H new ATOM 0 HG22 ILE A 50 13.762 2.237 0.416 1.00 0.00 H new ATOM 0 HG23 ILE A 50 13.284 2.383 -1.292 1.00 0.00 H new ATOM 0 HD11 ILE A 50 12.580 6.456 -2.028 1.00 0.00 H new ATOM 0 HD12 ILE A 50 13.128 6.294 -0.343 1.00 0.00 H new ATOM 0 HD13 ILE A 50 13.825 5.256 -1.609 1.00 0.00 H new ATOM 785 N CYS A 51 9.859 2.287 -1.793 1.00 0.00 N ATOM 786 CA CYS A 51 9.576 1.574 -3.028 1.00 0.00 C ATOM 787 C CYS A 51 10.377 2.170 -4.172 1.00 0.00 C ATOM 788 O CYS A 51 10.220 3.352 -4.494 1.00 0.00 O ATOM 789 CB CYS A 51 8.084 1.632 -3.365 1.00 0.00 C ATOM 790 SG CYS A 51 7.653 0.906 -4.973 1.00 0.00 S ATOM 0 H CYS A 51 9.293 3.122 -1.642 1.00 0.00 H new ATOM 0 HA CYS A 51 9.862 0.532 -2.887 1.00 0.00 H new ATOM 0 HB2 CYS A 51 7.527 1.114 -2.584 1.00 0.00 H new ATOM 0 HB3 CYS A 51 7.760 2.673 -3.351 1.00 0.00 H new ATOM 0 HG CYS A 51 6.362 0.920 -5.123 1.00 0.00 H new ATOM 795 N PRO A 52 11.242 1.359 -4.796 1.00 0.00 N ATOM 796 CA PRO A 52 12.029 1.786 -5.951 1.00 0.00 C ATOM 797 C PRO A 52 11.137 2.299 -7.074 1.00 0.00 C ATOM 798 O PRO A 52 10.015 1.807 -7.261 1.00 0.00 O ATOM 799 CB PRO A 52 12.771 0.514 -6.388 1.00 0.00 C ATOM 800 CG PRO A 52 12.079 -0.611 -5.694 1.00 0.00 C ATOM 801 CD PRO A 52 11.525 -0.035 -4.426 1.00 0.00 C ATOM 0 HA PRO A 52 12.702 2.608 -5.708 1.00 0.00 H new ATOM 0 HB2 PRO A 52 12.733 0.390 -7.470 1.00 0.00 H new ATOM 0 HB3 PRO A 52 13.824 0.559 -6.109 1.00 0.00 H new ATOM 0 HG2 PRO A 52 11.284 -1.023 -6.316 1.00 0.00 H new ATOM 0 HG3 PRO A 52 12.773 -1.425 -5.483 1.00 0.00 H new ATOM 0 HD2 PRO A 52 10.625 -0.558 -4.104 1.00 0.00 H new ATOM 0 HD3 PRO A 52 12.241 -0.098 -3.607 1.00 0.00 H new ATOM 809 N TYR A 53 11.626 3.310 -7.787 1.00 0.00 N ATOM 810 CA TYR A 53 10.910 3.909 -8.915 1.00 0.00 C ATOM 811 C TYR A 53 9.625 4.612 -8.460 1.00 0.00 C ATOM 812 O TYR A 53 8.775 4.968 -9.278 1.00 0.00 O ATOM 813 CB TYR A 53 10.596 2.850 -9.977 1.00 0.00 C ATOM 814 CG TYR A 53 11.823 2.156 -10.527 1.00 0.00 C ATOM 815 CD1 TYR A 53 12.573 2.733 -11.542 1.00 0.00 C ATOM 816 CD2 TYR A 53 12.234 0.925 -10.029 1.00 0.00 C ATOM 817 CE1 TYR A 53 13.695 2.106 -12.044 1.00 0.00 C ATOM 818 CE2 TYR A 53 13.356 0.292 -10.528 1.00 0.00 C ATOM 819 CZ TYR A 53 14.082 0.885 -11.535 1.00 0.00 C ATOM 820 OH TYR A 53 15.205 0.262 -12.030 1.00 0.00 O ATOM 0 H TYR A 53 12.532 3.740 -7.600 1.00 0.00 H new ATOM 0 HA TYR A 53 11.561 4.664 -9.355 1.00 0.00 H new ATOM 0 HB2 TYR A 53 9.930 2.103 -9.546 1.00 0.00 H new ATOM 0 HB3 TYR A 53 10.057 3.321 -10.799 1.00 0.00 H new ATOM 0 HD1 TYR A 53 12.274 3.689 -11.946 1.00 0.00 H new ATOM 0 HD2 TYR A 53 11.667 0.456 -9.239 1.00 0.00 H new ATOM 0 HE1 TYR A 53 14.268 2.570 -12.833 1.00 0.00 H new ATOM 0 HE2 TYR A 53 13.662 -0.664 -10.129 1.00 0.00 H new ATOM 0 HH TYR A 53 15.340 -0.589 -11.563 1.00 0.00 H new ATOM 830 N CYS A 54 9.492 4.811 -7.154 1.00 0.00 N ATOM 831 CA CYS A 54 8.372 5.560 -6.596 1.00 0.00 C ATOM 832 C CYS A 54 8.872 6.554 -5.554 1.00 0.00 C ATOM 833 O CYS A 54 8.620 7.753 -5.666 1.00 0.00 O ATOM 834 CB CYS A 54 7.338 4.624 -5.954 1.00 0.00 C ATOM 835 SG CYS A 54 6.474 3.526 -7.111 1.00 0.00 S ATOM 0 H CYS A 54 10.150 4.462 -6.458 1.00 0.00 H new ATOM 0 HA CYS A 54 7.891 6.096 -7.414 1.00 0.00 H new ATOM 0 HB2 CYS A 54 7.840 4.013 -5.203 1.00 0.00 H new ATOM 0 HB3 CYS A 54 6.598 5.229 -5.430 1.00 0.00 H new ATOM 0 HG CYS A 54 6.689 2.288 -6.777 1.00 0.00 H new ATOM 840 N SER A 55 9.603 6.039 -4.561 1.00 0.00 N ATOM 841 CA SER A 55 10.106 6.845 -3.452 1.00 0.00 C ATOM 842 C SER A 55 8.971 7.587 -2.741 1.00 0.00 C ATOM 843 O SER A 55 8.636 8.725 -3.074 1.00 0.00 O ATOM 844 CB SER A 55 11.187 7.812 -3.944 1.00 0.00 C ATOM 845 OG SER A 55 12.284 7.097 -4.493 1.00 0.00 O ATOM 0 H SER A 55 9.861 5.054 -4.506 1.00 0.00 H new ATOM 0 HA SER A 55 10.557 6.175 -2.720 1.00 0.00 H new ATOM 0 HB2 SER A 55 10.769 8.481 -4.696 1.00 0.00 H new ATOM 0 HB3 SER A 55 11.529 8.435 -3.118 1.00 0.00 H new ATOM 0 HG SER A 55 12.964 7.730 -4.804 1.00 0.00 H new ATOM 851 N THR A 56 8.364 6.913 -1.771 1.00 0.00 N ATOM 852 CA THR A 56 7.268 7.435 -1.014 1.00 0.00 C ATOM 853 C THR A 56 7.343 6.758 0.341 1.00 0.00 C ATOM 854 O THR A 56 6.405 6.089 0.770 1.00 0.00 O ATOM 855 CB THR A 56 5.919 7.140 -1.700 1.00 0.00 C ATOM 856 OG1 THR A 56 6.049 7.305 -3.120 1.00 0.00 O ATOM 857 CG2 THR A 56 4.846 8.078 -1.184 1.00 0.00 C ATOM 0 H THR A 56 8.637 5.970 -1.495 1.00 0.00 H new ATOM 0 HA THR A 56 7.332 8.520 -0.927 1.00 0.00 H new ATOM 0 HB THR A 56 5.633 6.113 -1.474 1.00 0.00 H new ATOM 0 HG1 THR A 56 5.190 7.115 -3.551 1.00 0.00 H new ATOM 0 HG21 THR A 56 3.900 7.856 -1.679 1.00 0.00 H new ATOM 0 HG22 THR A 56 4.733 7.945 -0.108 1.00 0.00 H new ATOM 0 HG23 THR A 56 5.132 9.109 -1.394 1.00 0.00 H new ATOM 865 N LEU A 57 8.511 6.950 0.976 1.00 0.00 N ATOM 866 CA LEU A 57 8.973 6.167 2.130 1.00 0.00 C ATOM 867 C LEU A 57 7.832 5.655 2.987 1.00 0.00 C ATOM 868 O LEU A 57 7.129 6.429 3.629 1.00 0.00 O ATOM 869 CB LEU A 57 9.930 7.005 2.983 1.00 0.00 C ATOM 870 CG LEU A 57 10.541 6.277 4.184 1.00 0.00 C ATOM 871 CD1 LEU A 57 11.439 5.140 3.720 1.00 0.00 C ATOM 872 CD2 LEU A 57 11.316 7.251 5.058 1.00 0.00 C ATOM 0 H LEU A 57 9.174 7.671 0.693 1.00 0.00 H new ATOM 0 HA LEU A 57 9.493 5.294 1.734 1.00 0.00 H new ATOM 0 HB2 LEU A 57 10.739 7.364 2.346 1.00 0.00 H new ATOM 0 HB3 LEU A 57 9.395 7.883 3.345 1.00 0.00 H new ATOM 0 HG LEU A 57 9.732 5.852 4.778 1.00 0.00 H new ATOM 0 HD11 LEU A 57 11.864 4.635 4.587 1.00 0.00 H new ATOM 0 HD12 LEU A 57 10.854 4.429 3.137 1.00 0.00 H new ATOM 0 HD13 LEU A 57 12.244 5.540 3.103 1.00 0.00 H new ATOM 0 HD21 LEU A 57 11.744 6.717 5.907 1.00 0.00 H new ATOM 0 HD22 LEU A 57 12.117 7.706 4.475 1.00 0.00 H new ATOM 0 HD23 LEU A 57 10.644 8.029 5.420 1.00 0.00 H new ATOM 884 N TYR A 58 7.656 4.347 2.978 1.00 0.00 N ATOM 885 CA TYR A 58 6.580 3.717 3.711 1.00 0.00 C ATOM 886 C TYR A 58 7.019 3.469 5.142 1.00 0.00 C ATOM 887 O TYR A 58 7.859 2.611 5.415 1.00 0.00 O ATOM 888 CB TYR A 58 6.151 2.421 3.021 1.00 0.00 C ATOM 889 CG TYR A 58 5.770 2.635 1.574 1.00 0.00 C ATOM 890 CD1 TYR A 58 4.480 3.014 1.219 1.00 0.00 C ATOM 891 CD2 TYR A 58 6.708 2.483 0.564 1.00 0.00 C ATOM 892 CE1 TYR A 58 4.141 3.230 -0.104 1.00 0.00 C ATOM 893 CE2 TYR A 58 6.378 2.701 -0.755 1.00 0.00 C ATOM 894 CZ TYR A 58 5.095 3.074 -1.087 1.00 0.00 C ATOM 895 OH TYR A 58 4.768 3.291 -2.408 1.00 0.00 O ATOM 0 H TYR A 58 8.252 3.697 2.465 1.00 0.00 H new ATOM 0 HA TYR A 58 5.714 4.379 3.728 1.00 0.00 H new ATOM 0 HB2 TYR A 58 6.964 1.697 3.076 1.00 0.00 H new ATOM 0 HB3 TYR A 58 5.305 1.991 3.557 1.00 0.00 H new ATOM 0 HD1 TYR A 58 3.732 3.141 1.988 1.00 0.00 H new ATOM 0 HD2 TYR A 58 7.716 2.188 0.817 1.00 0.00 H new ATOM 0 HE1 TYR A 58 3.134 3.519 -0.366 1.00 0.00 H new ATOM 0 HE2 TYR A 58 7.124 2.580 -1.527 1.00 0.00 H new ATOM 0 HH TYR A 58 5.557 3.138 -2.970 1.00 0.00 H new ATOM 905 N ARG A 59 6.468 4.258 6.041 1.00 0.00 N ATOM 906 CA ARG A 59 6.864 4.235 7.435 1.00 0.00 C ATOM 907 C ARG A 59 5.855 3.459 8.267 1.00 0.00 C ATOM 908 O ARG A 59 4.672 3.792 8.291 1.00 0.00 O ATOM 909 CB ARG A 59 6.977 5.671 7.953 1.00 0.00 C ATOM 910 CG ARG A 59 7.460 5.776 9.388 1.00 0.00 C ATOM 911 CD ARG A 59 8.911 5.355 9.528 1.00 0.00 C ATOM 912 NE ARG A 59 9.430 5.643 10.861 1.00 0.00 N ATOM 913 CZ ARG A 59 9.822 4.710 11.725 1.00 0.00 C ATOM 914 NH1 ARG A 59 9.729 3.425 11.401 1.00 0.00 N ATOM 915 NH2 ARG A 59 10.298 5.067 12.911 1.00 0.00 N ATOM 0 H ARG A 59 5.734 4.933 5.827 1.00 0.00 H new ATOM 0 HA ARG A 59 7.830 3.738 7.520 1.00 0.00 H new ATOM 0 HB2 ARG A 59 7.660 6.225 7.310 1.00 0.00 H new ATOM 0 HB3 ARG A 59 6.002 6.153 7.873 1.00 0.00 H new ATOM 0 HG2 ARG A 59 7.345 6.803 9.736 1.00 0.00 H new ATOM 0 HG3 ARG A 59 6.837 5.151 10.028 1.00 0.00 H new ATOM 0 HD2 ARG A 59 9.002 4.288 9.325 1.00 0.00 H new ATOM 0 HD3 ARG A 59 9.514 5.874 8.783 1.00 0.00 H new ATOM 0 HE ARG A 59 9.496 6.619 11.148 1.00 0.00 H new ATOM 0 HH11 ARG A 59 9.357 3.154 10.491 1.00 0.00 H new ATOM 0 HH12 ARG A 59 10.029 2.709 12.063 1.00 0.00 H new ATOM 0 HH21 ARG A 59 10.363 6.054 13.158 1.00 0.00 H new ATOM 0 HH22 ARG A 59 10.599 4.354 13.575 1.00 0.00 H new ATOM 929 N TYR A 60 6.318 2.420 8.938 1.00 0.00 N ATOM 930 CA TYR A 60 5.461 1.653 9.823 1.00 0.00 C ATOM 931 C TYR A 60 5.560 2.201 11.241 1.00 0.00 C ATOM 932 O TYR A 60 6.501 1.899 11.975 1.00 0.00 O ATOM 933 CB TYR A 60 5.846 0.170 9.792 1.00 0.00 C ATOM 934 CG TYR A 60 5.010 -0.718 10.691 1.00 0.00 C ATOM 935 CD1 TYR A 60 3.811 -1.258 10.248 1.00 0.00 C ATOM 936 CD2 TYR A 60 5.427 -1.020 11.982 1.00 0.00 C ATOM 937 CE1 TYR A 60 3.051 -2.073 11.065 1.00 0.00 C ATOM 938 CE2 TYR A 60 4.674 -1.834 12.804 1.00 0.00 C ATOM 939 CZ TYR A 60 3.487 -2.357 12.341 1.00 0.00 C ATOM 940 OH TYR A 60 2.736 -3.173 13.155 1.00 0.00 O ATOM 0 H TYR A 60 7.281 2.088 8.887 1.00 0.00 H new ATOM 0 HA TYR A 60 4.430 1.743 9.481 1.00 0.00 H new ATOM 0 HB2 TYR A 60 5.763 -0.192 8.767 1.00 0.00 H new ATOM 0 HB3 TYR A 60 6.893 0.074 10.080 1.00 0.00 H new ATOM 0 HD1 TYR A 60 3.466 -1.038 9.248 1.00 0.00 H new ATOM 0 HD2 TYR A 60 6.357 -0.610 12.349 1.00 0.00 H new ATOM 0 HE1 TYR A 60 2.120 -2.485 10.705 1.00 0.00 H new ATOM 0 HE2 TYR A 60 5.014 -2.059 13.804 1.00 0.00 H new ATOM 0 HH TYR A 60 3.184 -3.273 14.021 1.00 0.00 H new ATOM 950 N ASP A 61 4.610 3.042 11.605 1.00 0.00 N ATOM 951 CA ASP A 61 4.546 3.569 12.958 1.00 0.00 C ATOM 952 C ASP A 61 3.679 2.664 13.818 1.00 0.00 C ATOM 953 O ASP A 61 2.575 2.297 13.421 1.00 0.00 O ATOM 954 CB ASP A 61 3.987 4.994 12.975 1.00 0.00 C ATOM 955 CG ASP A 61 4.981 6.030 12.492 1.00 0.00 C ATOM 956 OD1 ASP A 61 5.877 6.411 13.273 1.00 0.00 O ATOM 957 OD2 ASP A 61 4.861 6.484 11.341 1.00 0.00 O ATOM 0 H ASP A 61 3.872 3.375 10.985 1.00 0.00 H new ATOM 0 HA ASP A 61 5.559 3.600 13.360 1.00 0.00 H new ATOM 0 HB2 ASP A 61 3.096 5.035 12.349 1.00 0.00 H new ATOM 0 HB3 ASP A 61 3.676 5.243 13.989 1.00 0.00 H new ATOM 962 N PRO A 62 4.164 2.289 15.010 1.00 0.00 N ATOM 963 CA PRO A 62 3.432 1.402 15.920 1.00 0.00 C ATOM 964 C PRO A 62 2.142 2.036 16.438 1.00 0.00 C ATOM 965 O PRO A 62 1.297 1.361 17.022 1.00 0.00 O ATOM 966 CB PRO A 62 4.410 1.171 17.078 1.00 0.00 C ATOM 967 CG PRO A 62 5.741 1.596 16.563 1.00 0.00 C ATOM 968 CD PRO A 62 5.471 2.679 15.562 1.00 0.00 C ATOM 0 HA PRO A 62 3.123 0.484 15.420 1.00 0.00 H new ATOM 0 HB2 PRO A 62 4.124 1.752 17.955 1.00 0.00 H new ATOM 0 HB3 PRO A 62 4.422 0.124 17.379 1.00 0.00 H new ATOM 0 HG2 PRO A 62 6.374 1.961 17.372 1.00 0.00 H new ATOM 0 HG3 PRO A 62 6.266 0.760 16.101 1.00 0.00 H new ATOM 0 HD2 PRO A 62 5.436 3.663 16.029 1.00 0.00 H new ATOM 0 HD3 PRO A 62 6.241 2.719 14.791 1.00 0.00 H new ATOM 976 N SER A 63 2.002 3.338 16.217 1.00 0.00 N ATOM 977 CA SER A 63 0.811 4.066 16.626 1.00 0.00 C ATOM 978 C SER A 63 -0.278 3.945 15.562 1.00 0.00 C ATOM 979 O SER A 63 -1.428 4.330 15.781 1.00 0.00 O ATOM 980 CB SER A 63 1.164 5.536 16.849 1.00 0.00 C ATOM 981 OG SER A 63 2.380 5.657 17.574 1.00 0.00 O ATOM 0 H SER A 63 2.705 3.913 15.753 1.00 0.00 H new ATOM 0 HA SER A 63 0.435 3.639 17.556 1.00 0.00 H new ATOM 0 HB2 SER A 63 1.256 6.043 15.888 1.00 0.00 H new ATOM 0 HB3 SER A 63 0.359 6.030 17.394 1.00 0.00 H new ATOM 0 HG SER A 63 2.590 6.605 17.705 1.00 0.00 H new ATOM 987 N LEU A 64 0.092 3.407 14.407 1.00 0.00 N ATOM 988 CA LEU A 64 -0.838 3.269 13.303 1.00 0.00 C ATOM 989 C LEU A 64 -1.567 1.938 13.379 1.00 0.00 C ATOM 990 O LEU A 64 -1.225 1.069 14.186 1.00 0.00 O ATOM 991 CB LEU A 64 -0.109 3.399 11.967 1.00 0.00 C ATOM 992 CG LEU A 64 0.596 4.734 11.748 1.00 0.00 C ATOM 993 CD1 LEU A 64 1.328 4.734 10.420 1.00 0.00 C ATOM 994 CD2 LEU A 64 -0.398 5.886 11.807 1.00 0.00 C ATOM 0 H LEU A 64 1.032 3.060 14.214 1.00 0.00 H new ATOM 0 HA LEU A 64 -1.574 4.070 13.376 1.00 0.00 H new ATOM 0 HB2 LEU A 64 0.628 2.599 11.892 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -0.827 3.247 11.161 1.00 0.00 H new ATOM 0 HG LEU A 64 1.325 4.871 12.547 1.00 0.00 H new ATOM 0 HD11 LEU A 64 1.826 5.693 10.279 1.00 0.00 H new ATOM 0 HD12 LEU A 64 2.070 3.936 10.414 1.00 0.00 H new ATOM 0 HD13 LEU A 64 0.615 4.573 9.612 1.00 0.00 H new ATOM 0 HD21 LEU A 64 0.127 6.828 11.648 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -1.152 5.756 11.031 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -0.881 5.900 12.784 1.00 0.00 H new ATOM 1006 N SER A 65 -2.574 1.790 12.541 1.00 0.00 N ATOM 1007 CA SER A 65 -3.408 0.606 12.533 1.00 0.00 C ATOM 1008 C SER A 65 -4.003 0.403 11.143 1.00 0.00 C ATOM 1009 O SER A 65 -3.491 0.948 10.163 1.00 0.00 O ATOM 1010 CB SER A 65 -4.517 0.757 13.577 1.00 0.00 C ATOM 1011 OG SER A 65 -3.972 0.974 14.870 1.00 0.00 O ATOM 0 H SER A 65 -2.837 2.489 11.846 1.00 0.00 H new ATOM 0 HA SER A 65 -2.807 -0.268 12.783 1.00 0.00 H new ATOM 0 HB2 SER A 65 -5.165 1.591 13.307 1.00 0.00 H new ATOM 0 HB3 SER A 65 -5.138 -0.139 13.586 1.00 0.00 H new ATOM 0 HG SER A 65 -4.699 1.069 15.520 1.00 0.00 H new ATOM 1017 N TYR A 66 -5.072 -0.379 11.059 1.00 0.00 N ATOM 1018 CA TYR A 66 -5.718 -0.649 9.782 1.00 0.00 C ATOM 1019 C TYR A 66 -6.368 0.619 9.221 1.00 0.00 C ATOM 1020 O TYR A 66 -6.282 0.893 8.026 1.00 0.00 O ATOM 1021 CB TYR A 66 -6.769 -1.752 9.950 1.00 0.00 C ATOM 1022 CG TYR A 66 -7.246 -2.358 8.647 1.00 0.00 C ATOM 1023 CD1 TYR A 66 -6.579 -3.438 8.084 1.00 0.00 C ATOM 1024 CD2 TYR A 66 -8.360 -1.857 7.983 1.00 0.00 C ATOM 1025 CE1 TYR A 66 -7.005 -4.003 6.899 1.00 0.00 C ATOM 1026 CE2 TYR A 66 -8.794 -2.417 6.797 1.00 0.00 C ATOM 1027 CZ TYR A 66 -8.113 -3.490 6.258 1.00 0.00 C ATOM 1028 OH TYR A 66 -8.541 -4.054 5.078 1.00 0.00 O ATOM 0 H TYR A 66 -5.509 -0.837 11.859 1.00 0.00 H new ATOM 0 HA TYR A 66 -4.959 -0.984 9.075 1.00 0.00 H new ATOM 0 HB2 TYR A 66 -6.353 -2.543 10.575 1.00 0.00 H new ATOM 0 HB3 TYR A 66 -7.627 -1.343 10.483 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -5.711 -3.843 8.583 1.00 0.00 H new ATOM 0 HD2 TYR A 66 -8.895 -1.017 8.401 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -6.473 -4.843 6.476 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -9.662 -2.017 6.294 1.00 0.00 H new ATOM 0 HH TYR A 66 -9.334 -3.577 4.756 1.00 0.00 H new ATOM 1038 N ASN A 67 -7.010 1.393 10.093 1.00 0.00 N ATOM 1039 CA ASN A 67 -7.717 2.600 9.663 1.00 0.00 C ATOM 1040 C ASN A 67 -6.821 3.833 9.755 1.00 0.00 C ATOM 1041 O ASN A 67 -6.754 4.633 8.817 1.00 0.00 O ATOM 1042 CB ASN A 67 -8.995 2.811 10.484 1.00 0.00 C ATOM 1043 CG ASN A 67 -10.023 1.720 10.249 1.00 0.00 C ATOM 1044 OD1 ASN A 67 -10.849 1.812 9.341 1.00 0.00 O ATOM 1045 ND2 ASN A 67 -9.983 0.680 11.069 1.00 0.00 N ATOM 0 H ASN A 67 -7.056 1.209 11.095 1.00 0.00 H new ATOM 0 HA ASN A 67 -7.995 2.459 8.619 1.00 0.00 H new ATOM 0 HB2 ASN A 67 -8.741 2.844 11.543 1.00 0.00 H new ATOM 0 HB3 ASN A 67 -9.431 3.777 10.230 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -10.653 -0.082 10.960 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -9.283 0.641 11.810 1.00 0.00 H new ATOM 1052 N GLN A 68 -6.129 3.997 10.879 1.00 0.00 N ATOM 1053 CA GLN A 68 -5.200 5.111 11.034 1.00 0.00 C ATOM 1054 C GLN A 68 -3.849 4.749 10.434 1.00 0.00 C ATOM 1055 O GLN A 68 -3.181 3.830 10.899 1.00 0.00 O ATOM 1056 CB GLN A 68 -5.027 5.499 12.506 1.00 0.00 C ATOM 1057 CG GLN A 68 -6.257 6.147 13.121 1.00 0.00 C ATOM 1058 CD GLN A 68 -5.974 6.786 14.467 1.00 0.00 C ATOM 1059 OE1 GLN A 68 -4.861 7.246 14.730 1.00 0.00 O ATOM 1060 NE2 GLN A 68 -6.980 6.834 15.325 1.00 0.00 N ATOM 0 H GLN A 68 -6.193 3.379 11.688 1.00 0.00 H new ATOM 0 HA GLN A 68 -5.617 5.969 10.506 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -4.773 4.607 13.079 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -4.185 6.185 12.594 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -6.643 6.904 12.438 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -7.038 5.396 13.238 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -7.887 6.442 15.070 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -6.849 7.263 16.241 1.00 0.00 H new ATOM 1069 N THR A 69 -3.449 5.475 9.404 1.00 0.00 N ATOM 1070 CA THR A 69 -2.225 5.165 8.688 1.00 0.00 C ATOM 1071 C THR A 69 -1.623 6.431 8.084 1.00 0.00 C ATOM 1072 O THR A 69 -0.505 6.825 8.409 1.00 0.00 O ATOM 1073 CB THR A 69 -2.495 4.079 7.608 1.00 0.00 C ATOM 1074 OG1 THR A 69 -1.353 3.889 6.776 1.00 0.00 O ATOM 1075 CG2 THR A 69 -3.700 4.422 6.739 1.00 0.00 C ATOM 0 H THR A 69 -3.955 6.284 9.045 1.00 0.00 H new ATOM 0 HA THR A 69 -1.494 4.760 9.389 1.00 0.00 H new ATOM 0 HB THR A 69 -2.711 3.155 8.145 1.00 0.00 H new ATOM 0 HG1 THR A 69 -0.743 4.649 6.879 1.00 0.00 H new ATOM 0 HG21 THR A 69 -3.851 3.636 5.999 1.00 0.00 H new ATOM 0 HG22 THR A 69 -4.588 4.506 7.365 1.00 0.00 H new ATOM 0 HG23 THR A 69 -3.524 5.370 6.230 1.00 0.00 H new ATOM 1083 N ASN A 70 -2.389 7.065 7.228 1.00 0.00 N ATOM 1084 CA ASN A 70 -2.032 8.320 6.614 1.00 0.00 C ATOM 1085 C ASN A 70 -3.323 9.058 6.276 1.00 0.00 C ATOM 1086 O ASN A 70 -4.402 8.463 6.339 1.00 0.00 O ATOM 1087 CB ASN A 70 -1.166 8.096 5.359 1.00 0.00 C ATOM 1088 CG ASN A 70 -1.838 7.237 4.303 1.00 0.00 C ATOM 1089 OD1 ASN A 70 -2.555 7.735 3.443 1.00 0.00 O ATOM 1090 ND2 ASN A 70 -1.585 5.938 4.348 1.00 0.00 N ATOM 0 H ASN A 70 -3.300 6.713 6.933 1.00 0.00 H new ATOM 0 HA ASN A 70 -1.433 8.918 7.301 1.00 0.00 H new ATOM 0 HB2 ASN A 70 -0.915 9.063 4.923 1.00 0.00 H new ATOM 0 HB3 ASN A 70 -0.228 7.627 5.654 1.00 0.00 H new ATOM 0 HD21 ASN A 70 -1.992 5.315 3.651 1.00 0.00 H new ATOM 0 HD22 ASN A 70 -0.983 5.561 5.080 1.00 0.00 H new ATOM 1097 N PRO A 71 -3.236 10.353 5.966 1.00 0.00 N ATOM 1098 CA PRO A 71 -4.403 11.173 5.622 1.00 0.00 C ATOM 1099 C PRO A 71 -5.138 10.649 4.390 1.00 0.00 C ATOM 1100 O PRO A 71 -4.512 10.330 3.378 1.00 0.00 O ATOM 1101 CB PRO A 71 -3.807 12.559 5.347 1.00 0.00 C ATOM 1102 CG PRO A 71 -2.356 12.318 5.098 1.00 0.00 C ATOM 1103 CD PRO A 71 -1.989 11.124 5.928 1.00 0.00 C ATOM 0 HA PRO A 71 -5.148 11.171 6.418 1.00 0.00 H new ATOM 0 HB2 PRO A 71 -4.282 13.028 4.485 1.00 0.00 H new ATOM 0 HB3 PRO A 71 -3.955 13.227 6.195 1.00 0.00 H new ATOM 0 HG2 PRO A 71 -2.167 12.132 4.041 1.00 0.00 H new ATOM 0 HG3 PRO A 71 -1.762 13.187 5.380 1.00 0.00 H new ATOM 0 HD2 PRO A 71 -1.176 10.554 5.478 1.00 0.00 H new ATOM 0 HD3 PRO A 71 -1.662 11.412 6.927 1.00 0.00 H new ATOM 1111 N THR A 72 -6.470 10.584 4.493 1.00 0.00 N ATOM 1112 CA THR A 72 -7.334 10.062 3.432 1.00 0.00 C ATOM 1113 C THR A 72 -7.359 8.528 3.455 1.00 0.00 C ATOM 1114 O THR A 72 -6.353 7.886 3.759 1.00 0.00 O ATOM 1115 CB THR A 72 -6.906 10.569 2.031 1.00 0.00 C ATOM 1116 OG1 THR A 72 -6.796 12.002 2.043 1.00 0.00 O ATOM 1117 CG2 THR A 72 -7.901 10.150 0.956 1.00 0.00 C ATOM 0 H THR A 72 -6.980 10.894 5.320 1.00 0.00 H new ATOM 0 HA THR A 72 -8.339 10.436 3.626 1.00 0.00 H new ATOM 0 HB THR A 72 -5.940 10.122 1.797 1.00 0.00 H new ATOM 0 HG1 THR A 72 -6.524 12.317 1.156 1.00 0.00 H new ATOM 0 HG21 THR A 72 -7.569 10.523 -0.013 1.00 0.00 H new ATOM 0 HG22 THR A 72 -7.965 9.062 0.924 1.00 0.00 H new ATOM 0 HG23 THR A 72 -8.882 10.565 1.187 1.00 0.00 H new ATOM 1125 N GLY A 73 -8.532 7.956 3.182 1.00 0.00 N ATOM 1126 CA GLY A 73 -8.673 6.508 3.139 1.00 0.00 C ATOM 1127 C GLY A 73 -7.708 5.860 2.163 1.00 0.00 C ATOM 1128 O GLY A 73 -7.862 5.992 0.946 1.00 0.00 O ATOM 0 H GLY A 73 -9.390 8.472 2.989 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -8.506 6.100 4.136 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -9.695 6.254 2.858 1.00 0.00 H new ATOM 1132 N CYS A 74 -6.724 5.148 2.703 1.00 0.00 N ATOM 1133 CA CYS A 74 -5.678 4.534 1.895 1.00 0.00 C ATOM 1134 C CYS A 74 -6.176 3.273 1.200 1.00 0.00 C ATOM 1135 O CYS A 74 -5.491 2.717 0.349 1.00 0.00 O ATOM 1136 CB CYS A 74 -4.472 4.192 2.767 1.00 0.00 C ATOM 1137 SG CYS A 74 -4.831 2.973 4.051 1.00 0.00 S ATOM 0 H CYS A 74 -6.630 4.982 3.705 1.00 0.00 H new ATOM 0 HA CYS A 74 -5.387 5.254 1.130 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -3.671 3.814 2.132 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -4.103 5.104 3.236 1.00 0.00 H new ATOM 0 HG CYS A 74 -4.456 1.795 3.648 1.00 0.00 H new ATOM 1143 N LEU A 75 -7.357 2.810 1.576 1.00 0.00 N ATOM 1144 CA LEU A 75 -7.942 1.637 0.945 1.00 0.00 C ATOM 1145 C LEU A 75 -8.548 2.018 -0.394 1.00 0.00 C ATOM 1146 O LEU A 75 -9.317 2.978 -0.484 1.00 0.00 O ATOM 1147 CB LEU A 75 -9.016 0.997 1.838 1.00 0.00 C ATOM 1148 CG LEU A 75 -8.493 0.188 3.033 1.00 0.00 C ATOM 1149 CD1 LEU A 75 -7.489 -0.855 2.569 1.00 0.00 C ATOM 1150 CD2 LEU A 75 -7.880 1.100 4.085 1.00 0.00 C ATOM 0 H LEU A 75 -7.928 3.226 2.312 1.00 0.00 H new ATOM 0 HA LEU A 75 -7.148 0.906 0.793 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -9.667 1.786 2.214 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -9.632 0.342 1.221 1.00 0.00 H new ATOM 0 HG LEU A 75 -9.337 -0.327 3.491 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -7.128 -1.420 3.428 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -7.969 -1.534 1.864 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -6.649 -0.360 2.081 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -7.518 0.500 4.920 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -7.049 1.653 3.648 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -8.634 1.802 4.442 1.00 0.00 H new ATOM 1162 N TYR A 76 -8.212 1.269 -1.433 1.00 0.00 N ATOM 1163 CA TYR A 76 -8.722 1.563 -2.759 1.00 0.00 C ATOM 1164 C TYR A 76 -10.130 1.015 -2.907 1.00 0.00 C ATOM 1165 O TYR A 76 -10.333 -0.164 -3.201 1.00 0.00 O ATOM 1166 CB TYR A 76 -7.797 0.999 -3.841 1.00 0.00 C ATOM 1167 CG TYR A 76 -8.272 1.267 -5.255 1.00 0.00 C ATOM 1168 CD1 TYR A 76 -8.526 2.563 -5.688 1.00 0.00 C ATOM 1169 CD2 TYR A 76 -8.479 0.224 -6.151 1.00 0.00 C ATOM 1170 CE1 TYR A 76 -8.969 2.813 -6.972 1.00 0.00 C ATOM 1171 CE2 TYR A 76 -8.923 0.468 -7.437 1.00 0.00 C ATOM 1172 CZ TYR A 76 -9.166 1.762 -7.842 1.00 0.00 C ATOM 1173 OH TYR A 76 -9.610 2.011 -9.123 1.00 0.00 O ATOM 0 H TYR A 76 -7.593 0.460 -1.383 1.00 0.00 H new ATOM 0 HA TYR A 76 -8.755 2.645 -2.887 1.00 0.00 H new ATOM 0 HB2 TYR A 76 -6.803 1.427 -3.715 1.00 0.00 H new ATOM 0 HB3 TYR A 76 -7.701 -0.077 -3.698 1.00 0.00 H new ATOM 0 HD1 TYR A 76 -8.374 3.389 -5.009 1.00 0.00 H new ATOM 0 HD2 TYR A 76 -8.290 -0.792 -5.837 1.00 0.00 H new ATOM 0 HE1 TYR A 76 -9.160 3.826 -7.293 1.00 0.00 H new ATOM 0 HE2 TYR A 76 -9.079 -0.353 -8.122 1.00 0.00 H new ATOM 0 HH TYR A 76 -9.697 1.165 -9.609 1.00 0.00 H new ATOM 1183 N ASN A 77 -11.095 1.879 -2.655 1.00 0.00 N ATOM 1184 CA ASN A 77 -12.497 1.524 -2.746 1.00 0.00 C ATOM 1185 C ASN A 77 -13.167 2.398 -3.792 1.00 0.00 C ATOM 1186 O ASN A 77 -12.656 3.473 -4.115 1.00 0.00 O ATOM 1187 CB ASN A 77 -13.177 1.691 -1.376 1.00 0.00 C ATOM 1188 CG ASN A 77 -13.197 3.133 -0.891 1.00 0.00 C ATOM 1189 OD1 ASN A 77 -14.152 3.874 -1.129 1.00 0.00 O ATOM 1190 ND2 ASN A 77 -12.143 3.540 -0.200 1.00 0.00 N ATOM 0 H ASN A 77 -10.928 2.847 -2.381 1.00 0.00 H new ATOM 0 HA ASN A 77 -12.592 0.480 -3.043 1.00 0.00 H new ATOM 0 HB2 ASN A 77 -14.200 1.320 -1.437 1.00 0.00 H new ATOM 0 HB3 ASN A 77 -12.658 1.074 -0.642 1.00 0.00 H new ATOM 0 HD21 ASN A 77 -12.104 4.496 0.155 1.00 0.00 H new ATOM 0 HD22 ASN A 77 -11.371 2.898 -0.022 1.00 0.00 H new