USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 446 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 50 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 52 LYS NZ :NH3+ -144:sc= 0 (180deg=-0.649) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.039) USER MOD Single : A 16 TYR OH : rot -142:sc= 0.6 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 ASN : amide:sc= -2.01 K(o=-2,f=-2.8) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 GLN : amide:sc= -0.002 K(o=-0.002,f=-1.3) USER MOD Single : A 38 CYS SG : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= -0.14 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.0459 USER MOD Single : A 59 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -9.708 -4.427 6.053 1.00 0.00 N ATOM 60 CA GLY A 7 -8.764 -4.397 4.952 1.00 0.00 C ATOM 61 C GLY A 7 -7.916 -5.652 4.881 1.00 0.00 C ATOM 62 O GLY A 7 -7.947 -6.484 5.789 1.00 0.00 O ATOM 0 HA2 GLY A 7 -9.307 -4.276 4.015 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.114 -3.528 5.058 1.00 0.00 H new ATOM 66 N THR A 8 -7.157 -5.791 3.798 1.00 0.00 N ATOM 67 CA THR A 8 -6.300 -6.955 3.611 1.00 0.00 C ATOM 68 C THR A 8 -4.854 -6.636 3.972 1.00 0.00 C ATOM 69 O THR A 8 -4.332 -5.566 3.660 1.00 0.00 O ATOM 70 CB THR A 8 -6.354 -7.464 2.158 1.00 0.00 C ATOM 71 OG1 THR A 8 -7.683 -7.890 1.837 1.00 0.00 O ATOM 72 CG2 THR A 8 -5.383 -8.617 1.952 1.00 0.00 C ATOM 0 H THR A 8 -7.119 -5.112 3.038 1.00 0.00 H new ATOM 0 HA THR A 8 -6.674 -7.734 4.275 1.00 0.00 H new ATOM 0 HB THR A 8 -6.066 -6.645 1.499 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.709 -8.210 0.911 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.439 -8.960 0.919 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.369 -8.282 2.169 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.645 -9.437 2.621 1.00 0.00 H new ATOM 80 N PRO A 9 -4.188 -7.586 4.646 1.00 0.00 N ATOM 81 CA PRO A 9 -2.792 -7.429 5.064 1.00 0.00 C ATOM 82 C PRO A 9 -1.828 -7.454 3.883 1.00 0.00 C ATOM 83 O PRO A 9 -1.964 -8.274 2.975 1.00 0.00 O ATOM 84 CB PRO A 9 -2.556 -8.638 5.973 1.00 0.00 C ATOM 85 CG PRO A 9 -3.541 -9.656 5.513 1.00 0.00 C ATOM 86 CD PRO A 9 -4.748 -8.886 5.052 1.00 0.00 C ATOM 0 HA PRO A 9 -2.618 -6.471 5.553 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.534 -9.007 5.884 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.712 -8.382 7.021 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.130 -10.259 4.703 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.800 -10.341 6.320 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.250 -9.384 4.222 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.483 -8.776 5.849 1.00 0.00 H new ATOM 94 N TYR A 10 -0.853 -6.551 3.903 1.00 0.00 N ATOM 95 CA TYR A 10 0.133 -6.469 2.832 1.00 0.00 C ATOM 96 C TYR A 10 1.519 -6.163 3.391 1.00 0.00 C ATOM 97 O TYR A 10 1.685 -5.959 4.594 1.00 0.00 O ATOM 98 CB TYR A 10 -0.270 -5.394 1.821 1.00 0.00 C ATOM 99 CG TYR A 10 -1.161 -5.908 0.713 1.00 0.00 C ATOM 100 CD1 TYR A 10 -2.485 -6.248 0.962 1.00 0.00 C ATOM 101 CD2 TYR A 10 -0.679 -6.055 -0.582 1.00 0.00 C ATOM 102 CE1 TYR A 10 -3.303 -6.720 -0.047 1.00 0.00 C ATOM 103 CE2 TYR A 10 -1.490 -6.524 -1.597 1.00 0.00 C ATOM 104 CZ TYR A 10 -2.801 -6.855 -1.325 1.00 0.00 C ATOM 105 OH TYR A 10 -3.612 -7.324 -2.333 1.00 0.00 O ATOM 0 H TYR A 10 -0.725 -5.867 4.648 1.00 0.00 H new ATOM 0 HA TYR A 10 0.169 -7.436 2.330 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.784 -4.589 2.345 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.630 -4.964 1.382 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.882 -6.142 1.961 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.347 -5.798 -0.799 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.329 -6.982 0.164 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.100 -6.631 -2.598 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.105 -7.358 -3.171 1.00 0.00 H new ATOM 115 N ARG A 11 2.513 -6.132 2.508 1.00 0.00 N ATOM 116 CA ARG A 11 3.885 -5.852 2.912 1.00 0.00 C ATOM 117 C ARG A 11 4.600 -5.009 1.860 1.00 0.00 C ATOM 118 O ARG A 11 4.536 -5.302 0.667 1.00 0.00 O ATOM 119 CB ARG A 11 4.649 -7.158 3.139 1.00 0.00 C ATOM 120 CG ARG A 11 6.157 -6.978 3.210 1.00 0.00 C ATOM 121 CD ARG A 11 6.844 -8.231 3.728 1.00 0.00 C ATOM 122 NE ARG A 11 8.289 -8.189 3.519 1.00 0.00 N ATOM 123 CZ ARG A 11 9.088 -9.235 3.699 1.00 0.00 C ATOM 124 NH1 ARG A 11 8.586 -10.398 4.090 1.00 0.00 N ATOM 125 NH2 ARG A 11 10.393 -9.118 3.488 1.00 0.00 N ATOM 0 H ARG A 11 2.393 -6.297 1.509 1.00 0.00 H new ATOM 0 HA ARG A 11 3.855 -5.289 3.845 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.302 -7.615 4.066 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.412 -7.852 2.333 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.542 -6.733 2.220 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.394 -6.136 3.861 1.00 0.00 H new ATOM 0 HD2 ARG A 11 6.635 -8.346 4.792 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.430 -9.105 3.226 1.00 0.00 H new ATOM 0 HE ARG A 11 8.707 -7.309 3.218 1.00 0.00 H new ATOM 0 HH11 ARG A 11 7.584 -10.492 4.254 1.00 0.00 H new ATOM 0 HH12 ARG A 11 9.202 -11.199 4.227 1.00 0.00 H new ATOM 0 HH21 ARG A 11 10.783 -8.225 3.188 1.00 0.00 H new ATOM 0 HH22 ARG A 11 11.006 -9.921 3.626 1.00 0.00 H new ATOM 139 N ALA A 12 5.279 -3.960 2.312 1.00 0.00 N ATOM 140 CA ALA A 12 6.007 -3.075 1.411 1.00 0.00 C ATOM 141 C ALA A 12 7.339 -3.690 0.995 1.00 0.00 C ATOM 142 O ALA A 12 8.329 -3.597 1.720 1.00 0.00 O ATOM 143 CB ALA A 12 6.230 -1.721 2.067 1.00 0.00 C ATOM 0 H ALA A 12 5.340 -3.702 3.297 1.00 0.00 H new ATOM 0 HA ALA A 12 5.405 -2.936 0.513 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.775 -1.070 1.383 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.267 -1.270 2.307 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.808 -1.851 2.982 1.00 0.00 H new ATOM 149 N MET A 13 7.356 -4.318 -0.176 1.00 0.00 N ATOM 150 CA MET A 13 8.568 -4.947 -0.688 1.00 0.00 C ATOM 151 C MET A 13 9.731 -3.961 -0.696 1.00 0.00 C ATOM 152 O MET A 13 10.883 -4.343 -0.491 1.00 0.00 O ATOM 153 CB MET A 13 8.331 -5.486 -2.100 1.00 0.00 C ATOM 154 CG MET A 13 7.116 -6.393 -2.209 1.00 0.00 C ATOM 155 SD MET A 13 7.232 -7.547 -3.589 1.00 0.00 S ATOM 156 CE MET A 13 6.492 -6.579 -4.902 1.00 0.00 C ATOM 0 H MET A 13 6.545 -4.405 -0.788 1.00 0.00 H new ATOM 0 HA MET A 13 8.823 -5.776 -0.028 1.00 0.00 H new ATOM 0 HB2 MET A 13 8.210 -4.647 -2.785 1.00 0.00 H new ATOM 0 HB3 MET A 13 9.215 -6.036 -2.423 1.00 0.00 H new ATOM 0 HG2 MET A 13 7.001 -6.953 -1.281 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.221 -5.782 -2.326 1.00 0.00 H new ATOM 0 HE1 MET A 13 6.491 -7.159 -5.825 1.00 0.00 H new ATOM 0 HE2 MET A 13 5.467 -6.323 -4.632 1.00 0.00 H new ATOM 0 HE3 MET A 13 7.067 -5.665 -5.049 1.00 0.00 H new ATOM 166 N TYR A 14 9.422 -2.691 -0.936 1.00 0.00 N ATOM 167 CA TYR A 14 10.443 -1.650 -0.973 1.00 0.00 C ATOM 168 C TYR A 14 9.916 -0.349 -0.377 1.00 0.00 C ATOM 169 O TYR A 14 8.706 -0.137 -0.295 1.00 0.00 O ATOM 170 CB TYR A 14 10.907 -1.414 -2.411 1.00 0.00 C ATOM 171 CG TYR A 14 10.829 -2.647 -3.283 1.00 0.00 C ATOM 172 CD1 TYR A 14 11.844 -3.595 -3.273 1.00 0.00 C ATOM 173 CD2 TYR A 14 9.739 -2.863 -4.118 1.00 0.00 C ATOM 174 CE1 TYR A 14 11.777 -4.723 -4.068 1.00 0.00 C ATOM 175 CE2 TYR A 14 9.663 -3.988 -4.916 1.00 0.00 C ATOM 176 CZ TYR A 14 10.684 -4.915 -4.887 1.00 0.00 C ATOM 177 OH TYR A 14 10.613 -6.037 -5.681 1.00 0.00 O ATOM 0 H TYR A 14 8.473 -2.358 -1.108 1.00 0.00 H new ATOM 0 HA TYR A 14 11.290 -1.985 -0.375 1.00 0.00 H new ATOM 0 HB2 TYR A 14 10.299 -0.626 -2.855 1.00 0.00 H new ATOM 0 HB3 TYR A 14 11.936 -1.053 -2.397 1.00 0.00 H new ATOM 0 HD1 TYR A 14 12.701 -3.448 -2.632 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.938 -2.139 -4.143 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.576 -5.450 -4.048 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.809 -4.141 -5.559 1.00 0.00 H new ATOM 0 HH TYR A 14 9.779 -6.021 -6.196 1.00 0.00 H new ATOM 187 N GLN A 15 10.833 0.519 0.037 1.00 0.00 N ATOM 188 CA GLN A 15 10.462 1.801 0.625 1.00 0.00 C ATOM 189 C GLN A 15 9.963 2.767 -0.444 1.00 0.00 C ATOM 190 O GLN A 15 10.481 2.795 -1.560 1.00 0.00 O ATOM 191 CB GLN A 15 11.654 2.411 1.365 1.00 0.00 C ATOM 192 CG GLN A 15 11.354 3.762 1.992 1.00 0.00 C ATOM 193 CD GLN A 15 12.607 4.569 2.268 1.00 0.00 C ATOM 194 OE1 GLN A 15 13.379 4.869 1.356 1.00 0.00 O ATOM 195 NE2 GLN A 15 12.816 4.926 3.529 1.00 0.00 N ATOM 0 H GLN A 15 11.838 0.358 -0.024 1.00 0.00 H new ATOM 0 HA GLN A 15 9.654 1.626 1.335 1.00 0.00 H new ATOM 0 HB2 GLN A 15 11.978 1.722 2.145 1.00 0.00 H new ATOM 0 HB3 GLN A 15 12.486 2.519 0.669 1.00 0.00 H new ATOM 0 HG2 GLN A 15 10.700 4.329 1.329 1.00 0.00 H new ATOM 0 HG3 GLN A 15 10.810 3.613 2.925 1.00 0.00 H new ATOM 0 HE21 GLN A 15 12.150 4.656 4.253 1.00 0.00 H new ATOM 0 HE22 GLN A 15 13.643 5.471 3.774 1.00 0.00 H new ATOM 204 N TYR A 16 8.954 3.557 -0.095 1.00 0.00 N ATOM 205 CA TYR A 16 8.383 4.523 -1.026 1.00 0.00 C ATOM 206 C TYR A 16 8.573 5.949 -0.517 1.00 0.00 C ATOM 207 O TYR A 16 8.648 6.184 0.689 1.00 0.00 O ATOM 208 CB TYR A 16 6.895 4.240 -1.239 1.00 0.00 C ATOM 209 CG TYR A 16 6.247 5.143 -2.264 1.00 0.00 C ATOM 210 CD1 TYR A 16 6.581 5.052 -3.609 1.00 0.00 C ATOM 211 CD2 TYR A 16 5.300 6.088 -1.887 1.00 0.00 C ATOM 212 CE1 TYR A 16 5.992 5.876 -4.549 1.00 0.00 C ATOM 213 CE2 TYR A 16 4.705 6.914 -2.820 1.00 0.00 C ATOM 214 CZ TYR A 16 5.055 6.805 -4.149 1.00 0.00 C ATOM 215 OH TYR A 16 4.464 7.626 -5.082 1.00 0.00 O ATOM 0 H TYR A 16 8.515 3.548 0.825 1.00 0.00 H new ATOM 0 HA TYR A 16 8.905 4.424 -1.978 1.00 0.00 H new ATOM 0 HB2 TYR A 16 6.772 3.203 -1.552 1.00 0.00 H new ATOM 0 HB3 TYR A 16 6.373 4.350 -0.288 1.00 0.00 H new ATOM 0 HD1 TYR A 16 7.314 4.325 -3.926 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.025 6.178 -0.847 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.264 5.793 -5.591 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.969 7.642 -2.510 1.00 0.00 H new ATOM 0 HH TYR A 16 4.344 8.521 -4.701 1.00 0.00 H new ATOM 225 N ARG A 17 8.650 6.897 -1.445 1.00 0.00 N ATOM 226 CA ARG A 17 8.832 8.299 -1.092 1.00 0.00 C ATOM 227 C ARG A 17 7.691 9.151 -1.642 1.00 0.00 C ATOM 228 O ARG A 17 7.771 9.705 -2.738 1.00 0.00 O ATOM 229 CB ARG A 17 10.170 8.813 -1.628 1.00 0.00 C ATOM 230 CG ARG A 17 11.377 8.233 -0.909 1.00 0.00 C ATOM 231 CD ARG A 17 12.603 9.116 -1.077 1.00 0.00 C ATOM 232 NE ARG A 17 13.072 9.144 -2.459 1.00 0.00 N ATOM 233 CZ ARG A 17 13.863 8.217 -2.986 1.00 0.00 C ATOM 234 NH1 ARG A 17 14.271 7.193 -2.249 1.00 0.00 N ATOM 235 NH2 ARG A 17 14.248 8.311 -4.252 1.00 0.00 N ATOM 0 H ARG A 17 8.589 6.719 -2.448 1.00 0.00 H new ATOM 0 HA ARG A 17 8.830 8.377 -0.005 1.00 0.00 H new ATOM 0 HB2 ARG A 17 10.242 8.576 -2.690 1.00 0.00 H new ATOM 0 HB3 ARG A 17 10.193 9.899 -1.541 1.00 0.00 H new ATOM 0 HG2 ARG A 17 11.151 8.121 0.151 1.00 0.00 H new ATOM 0 HG3 ARG A 17 11.589 7.237 -1.297 1.00 0.00 H new ATOM 0 HD2 ARG A 17 12.367 10.130 -0.754 1.00 0.00 H new ATOM 0 HD3 ARG A 17 13.402 8.754 -0.430 1.00 0.00 H new ATOM 0 HE ARG A 17 12.776 9.919 -3.053 1.00 0.00 H new ATOM 0 HH11 ARG A 17 13.977 7.116 -1.275 1.00 0.00 H new ATOM 0 HH12 ARG A 17 14.879 6.482 -2.656 1.00 0.00 H new ATOM 0 HH21 ARG A 17 13.936 9.097 -4.823 1.00 0.00 H new ATOM 0 HH22 ARG A 17 14.856 7.598 -4.655 1.00 0.00 H new ATOM 249 N PRO A 18 6.604 9.258 -0.864 1.00 0.00 N ATOM 250 CA PRO A 18 5.427 10.040 -1.252 1.00 0.00 C ATOM 251 C PRO A 18 5.699 11.540 -1.245 1.00 0.00 C ATOM 252 O PRO A 18 6.105 12.101 -0.228 1.00 0.00 O ATOM 253 CB PRO A 18 4.393 9.679 -0.182 1.00 0.00 C ATOM 254 CG PRO A 18 5.200 9.273 1.003 1.00 0.00 C ATOM 255 CD PRO A 18 6.441 8.624 0.455 1.00 0.00 C ATOM 0 HA PRO A 18 5.105 9.815 -2.269 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.750 10.528 0.049 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.744 8.869 -0.516 1.00 0.00 H new ATOM 0 HG2 PRO A 18 5.451 10.137 1.619 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.644 8.581 1.635 1.00 0.00 H new ATOM 0 HD2 PRO A 18 7.304 8.803 1.096 1.00 0.00 H new ATOM 0 HD3 PRO A 18 6.325 7.544 0.370 1.00 0.00 H new ATOM 263 N GLN A 19 5.472 12.183 -2.386 1.00 0.00 N ATOM 264 CA GLN A 19 5.694 13.619 -2.511 1.00 0.00 C ATOM 265 C GLN A 19 4.400 14.391 -2.280 1.00 0.00 C ATOM 266 O GLN A 19 4.254 15.526 -2.733 1.00 0.00 O ATOM 267 CB GLN A 19 6.261 13.951 -3.892 1.00 0.00 C ATOM 268 CG GLN A 19 7.728 13.585 -4.052 1.00 0.00 C ATOM 269 CD GLN A 19 8.335 14.150 -5.321 1.00 0.00 C ATOM 270 OE1 GLN A 19 8.337 13.498 -6.366 1.00 0.00 O ATOM 271 NE2 GLN A 19 8.854 15.369 -5.238 1.00 0.00 N ATOM 0 H GLN A 19 5.135 11.733 -3.237 1.00 0.00 H new ATOM 0 HA GLN A 19 6.415 13.918 -1.750 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.680 13.426 -4.650 1.00 0.00 H new ATOM 0 HB3 GLN A 19 6.139 15.018 -4.079 1.00 0.00 H new ATOM 0 HG2 GLN A 19 8.286 13.953 -3.191 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.829 12.500 -4.057 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.831 15.874 -4.352 1.00 0.00 H new ATOM 0 HE22 GLN A 19 9.276 15.801 -6.060 1.00 0.00 H new ATOM 280 N ASN A 20 3.463 13.769 -1.572 1.00 0.00 N ATOM 281 CA ASN A 20 2.180 14.398 -1.282 1.00 0.00 C ATOM 282 C ASN A 20 1.460 13.670 -0.151 1.00 0.00 C ATOM 283 O ASN A 20 1.366 12.443 -0.150 1.00 0.00 O ATOM 284 CB ASN A 20 1.300 14.413 -2.534 1.00 0.00 C ATOM 285 CG ASN A 20 -0.078 14.986 -2.266 1.00 0.00 C ATOM 286 OD1 ASN A 20 -0.250 15.832 -1.389 1.00 0.00 O ATOM 287 ND2 ASN A 20 -1.067 14.526 -3.023 1.00 0.00 N ATOM 0 H ASN A 20 3.568 12.830 -1.188 1.00 0.00 H new ATOM 0 HA ASN A 20 2.371 15.424 -0.967 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.789 15.000 -3.312 1.00 0.00 H new ATOM 0 HB3 ASN A 20 1.200 13.397 -2.916 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -2.016 14.874 -2.889 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.878 13.824 -3.738 1.00 0.00 H new ATOM 294 N GLU A 21 0.954 14.436 0.811 1.00 0.00 N ATOM 295 CA GLU A 21 0.244 13.863 1.948 1.00 0.00 C ATOM 296 C GLU A 21 -0.718 12.770 1.494 1.00 0.00 C ATOM 297 O GLU A 21 -0.914 11.772 2.189 1.00 0.00 O ATOM 298 CB GLU A 21 -0.524 14.953 2.700 1.00 0.00 C ATOM 299 CG GLU A 21 -1.547 15.679 1.842 1.00 0.00 C ATOM 300 CD GLU A 21 -1.978 17.003 2.442 1.00 0.00 C ATOM 301 OE1 GLU A 21 -2.838 16.991 3.347 1.00 0.00 O ATOM 302 OE2 GLU A 21 -1.455 18.050 2.007 1.00 0.00 O ATOM 0 H GLU A 21 1.023 15.454 0.825 1.00 0.00 H new ATOM 0 HA GLU A 21 0.981 13.419 2.618 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -1.031 14.505 3.554 1.00 0.00 H new ATOM 0 HB3 GLU A 21 0.186 15.679 3.096 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.127 15.853 0.851 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -2.422 15.042 1.710 1.00 0.00 H new ATOM 309 N ASP A 22 -1.316 12.964 0.324 1.00 0.00 N ATOM 310 CA ASP A 22 -2.258 11.995 -0.224 1.00 0.00 C ATOM 311 C ASP A 22 -1.622 10.611 -0.315 1.00 0.00 C ATOM 312 O ASP A 22 -2.250 9.607 0.019 1.00 0.00 O ATOM 313 CB ASP A 22 -2.735 12.442 -1.607 1.00 0.00 C ATOM 314 CG ASP A 22 -4.132 11.945 -1.926 1.00 0.00 C ATOM 315 OD1 ASP A 22 -4.468 10.816 -1.512 1.00 0.00 O ATOM 316 OD2 ASP A 22 -4.888 12.685 -2.590 1.00 0.00 O ATOM 0 H ASP A 22 -1.165 13.784 -0.264 1.00 0.00 H new ATOM 0 HA ASP A 22 -3.115 11.938 0.447 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -2.719 13.531 -1.659 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.041 12.076 -2.363 1.00 0.00 H new ATOM 321 N GLU A 23 -0.374 10.568 -0.769 1.00 0.00 N ATOM 322 CA GLU A 23 0.346 9.306 -0.905 1.00 0.00 C ATOM 323 C GLU A 23 0.819 8.801 0.455 1.00 0.00 C ATOM 324 O GLU A 23 1.227 9.584 1.313 1.00 0.00 O ATOM 325 CB GLU A 23 1.542 9.474 -1.844 1.00 0.00 C ATOM 326 CG GLU A 23 1.183 10.102 -3.181 1.00 0.00 C ATOM 327 CD GLU A 23 2.298 9.980 -4.201 1.00 0.00 C ATOM 328 OE1 GLU A 23 3.479 10.032 -3.798 1.00 0.00 O ATOM 329 OE2 GLU A 23 1.990 9.831 -5.402 1.00 0.00 O ATOM 0 H GLU A 23 0.160 11.391 -1.049 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.338 8.570 -1.329 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.295 10.091 -1.353 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.995 8.498 -2.020 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.284 9.626 -3.572 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.946 11.155 -3.031 1.00 0.00 H new ATOM 336 N LEU A 24 0.762 7.487 0.643 1.00 0.00 N ATOM 337 CA LEU A 24 1.185 6.876 1.899 1.00 0.00 C ATOM 338 C LEU A 24 2.618 6.363 1.799 1.00 0.00 C ATOM 339 O LEU A 24 2.968 5.652 0.858 1.00 0.00 O ATOM 340 CB LEU A 24 0.245 5.728 2.271 1.00 0.00 C ATOM 341 CG LEU A 24 0.313 5.249 3.722 1.00 0.00 C ATOM 342 CD1 LEU A 24 -0.159 6.342 4.668 1.00 0.00 C ATOM 343 CD2 LEU A 24 -0.516 3.986 3.906 1.00 0.00 C ATOM 0 H LEU A 24 0.428 6.825 -0.057 1.00 0.00 H new ATOM 0 HA LEU A 24 1.145 7.638 2.678 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.778 6.039 2.060 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.462 4.882 1.619 1.00 0.00 H new ATOM 0 HG LEU A 24 1.351 5.016 3.959 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.104 5.983 5.696 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.477 7.220 4.556 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.189 6.608 4.432 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.456 3.659 4.944 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.555 4.192 3.650 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.131 3.200 3.256 1.00 0.00 H new ATOM 355 N GLU A 25 3.441 6.728 2.777 1.00 0.00 N ATOM 356 CA GLU A 25 4.836 6.303 2.800 1.00 0.00 C ATOM 357 C GLU A 25 4.947 4.817 3.129 1.00 0.00 C ATOM 358 O GLU A 25 4.120 4.267 3.857 1.00 0.00 O ATOM 359 CB GLU A 25 5.626 7.123 3.822 1.00 0.00 C ATOM 360 CG GLU A 25 7.129 7.084 3.603 1.00 0.00 C ATOM 361 CD GLU A 25 7.903 7.672 4.766 1.00 0.00 C ATOM 362 OE1 GLU A 25 7.951 7.027 5.834 1.00 0.00 O ATOM 363 OE2 GLU A 25 8.463 8.777 4.608 1.00 0.00 O ATOM 0 H GLU A 25 3.166 7.317 3.563 1.00 0.00 H new ATOM 0 HA GLU A 25 5.256 6.470 1.808 1.00 0.00 H new ATOM 0 HB2 GLU A 25 5.288 8.159 3.783 1.00 0.00 H new ATOM 0 HB3 GLU A 25 5.403 6.752 4.823 1.00 0.00 H new ATOM 0 HG2 GLU A 25 7.443 6.052 3.447 1.00 0.00 H new ATOM 0 HG3 GLU A 25 7.374 7.633 2.694 1.00 0.00 H new ATOM 370 N LEU A 26 5.973 4.172 2.586 1.00 0.00 N ATOM 371 CA LEU A 26 6.194 2.749 2.820 1.00 0.00 C ATOM 372 C LEU A 26 7.665 2.465 3.104 1.00 0.00 C ATOM 373 O LEU A 26 8.546 3.210 2.673 1.00 0.00 O ATOM 374 CB LEU A 26 5.729 1.935 1.611 1.00 0.00 C ATOM 375 CG LEU A 26 4.232 1.984 1.304 1.00 0.00 C ATOM 376 CD1 LEU A 26 3.959 1.476 -0.103 1.00 0.00 C ATOM 377 CD2 LEU A 26 3.451 1.172 2.328 1.00 0.00 C ATOM 0 H LEU A 26 6.666 4.612 1.980 1.00 0.00 H new ATOM 0 HA LEU A 26 5.612 2.455 3.694 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.271 2.285 0.733 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.013 0.895 1.768 1.00 0.00 H new ATOM 0 HG LEU A 26 3.902 3.021 1.364 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.888 1.518 -0.304 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.488 2.099 -0.824 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.304 0.446 -0.191 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.387 1.218 2.094 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.784 0.135 2.300 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.622 1.581 3.324 1.00 0.00 H new ATOM 389 N ARG A 27 7.924 1.382 3.830 1.00 0.00 N ATOM 390 CA ARG A 27 9.289 1.000 4.170 1.00 0.00 C ATOM 391 C ARG A 27 9.530 -0.478 3.873 1.00 0.00 C ATOM 392 O ARG A 27 8.670 -1.320 4.129 1.00 0.00 O ATOM 393 CB ARG A 27 9.569 1.286 5.646 1.00 0.00 C ATOM 394 CG ARG A 27 10.958 0.862 6.096 1.00 0.00 C ATOM 395 CD ARG A 27 11.425 1.671 7.296 1.00 0.00 C ATOM 396 NE ARG A 27 12.880 1.788 7.344 1.00 0.00 N ATOM 397 CZ ARG A 27 13.676 0.859 7.862 1.00 0.00 C ATOM 398 NH1 ARG A 27 13.160 -0.251 8.372 1.00 0.00 N ATOM 399 NH2 ARG A 27 14.990 1.038 7.869 1.00 0.00 N ATOM 0 H ARG A 27 7.207 0.754 4.194 1.00 0.00 H new ATOM 0 HA ARG A 27 9.968 1.592 3.557 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.447 2.353 5.830 1.00 0.00 H new ATOM 0 HB3 ARG A 27 8.826 0.770 6.255 1.00 0.00 H new ATOM 0 HG2 ARG A 27 10.952 -0.198 6.350 1.00 0.00 H new ATOM 0 HG3 ARG A 27 11.663 0.988 5.274 1.00 0.00 H new ATOM 0 HD2 ARG A 27 10.982 2.666 7.257 1.00 0.00 H new ATOM 0 HD3 ARG A 27 11.069 1.200 8.212 1.00 0.00 H new ATOM 0 HE ARG A 27 13.309 2.629 6.959 1.00 0.00 H new ATOM 0 HH11 ARG A 27 12.150 -0.393 8.367 1.00 0.00 H new ATOM 0 HH12 ARG A 27 13.773 -0.963 8.769 1.00 0.00 H new ATOM 0 HH21 ARG A 27 15.391 1.890 7.476 1.00 0.00 H new ATOM 0 HH22 ARG A 27 15.600 0.324 8.267 1.00 0.00 H new ATOM 413 N GLU A 28 10.704 -0.784 3.330 1.00 0.00 N ATOM 414 CA GLU A 28 11.056 -2.159 2.997 1.00 0.00 C ATOM 415 C GLU A 28 10.804 -3.087 4.182 1.00 0.00 C ATOM 416 O GLU A 28 11.546 -3.075 5.163 1.00 0.00 O ATOM 417 CB GLU A 28 12.523 -2.245 2.571 1.00 0.00 C ATOM 418 CG GLU A 28 12.926 -3.614 2.049 1.00 0.00 C ATOM 419 CD GLU A 28 14.411 -3.882 2.201 1.00 0.00 C ATOM 420 OE1 GLU A 28 14.907 -3.842 3.347 1.00 0.00 O ATOM 421 OE2 GLU A 28 15.076 -4.133 1.175 1.00 0.00 O ATOM 0 H GLU A 28 11.427 -0.099 3.111 1.00 0.00 H new ATOM 0 HA GLU A 28 10.425 -2.478 2.167 1.00 0.00 H new ATOM 0 HB2 GLU A 28 12.712 -1.500 1.798 1.00 0.00 H new ATOM 0 HB3 GLU A 28 13.155 -1.989 3.421 1.00 0.00 H new ATOM 0 HG2 GLU A 28 12.366 -4.382 2.583 1.00 0.00 H new ATOM 0 HG3 GLU A 28 12.652 -3.693 0.997 1.00 0.00 H new ATOM 428 N GLY A 29 9.750 -3.891 4.083 1.00 0.00 N ATOM 429 CA GLY A 29 9.417 -4.814 5.152 1.00 0.00 C ATOM 430 C GLY A 29 8.418 -4.231 6.131 1.00 0.00 C ATOM 431 O GLY A 29 8.480 -4.505 7.330 1.00 0.00 O ATOM 0 H GLY A 29 9.120 -3.920 3.281 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.009 -5.730 4.723 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.326 -5.090 5.686 1.00 0.00 H new ATOM 435 N ASP A 30 7.494 -3.424 5.621 1.00 0.00 N ATOM 436 CA ASP A 30 6.477 -2.800 6.459 1.00 0.00 C ATOM 437 C ASP A 30 5.095 -3.368 6.149 1.00 0.00 C ATOM 438 O ASP A 30 4.785 -3.680 4.999 1.00 0.00 O ATOM 439 CB ASP A 30 6.477 -1.284 6.254 1.00 0.00 C ATOM 440 CG ASP A 30 6.042 -0.533 7.497 1.00 0.00 C ATOM 441 OD1 ASP A 30 6.641 -0.762 8.569 1.00 0.00 O ATOM 442 OD2 ASP A 30 5.104 0.285 7.398 1.00 0.00 O ATOM 0 H ASP A 30 7.428 -3.187 4.631 1.00 0.00 H new ATOM 0 HA ASP A 30 6.715 -3.018 7.500 1.00 0.00 H new ATOM 0 HB2 ASP A 30 7.477 -0.959 5.968 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.811 -1.032 5.429 1.00 0.00 H new ATOM 447 N ARG A 31 4.269 -3.499 7.182 1.00 0.00 N ATOM 448 CA ARG A 31 2.921 -4.031 7.020 1.00 0.00 C ATOM 449 C ARG A 31 1.974 -2.959 6.488 1.00 0.00 C ATOM 450 O ARG A 31 1.971 -1.825 6.967 1.00 0.00 O ATOM 451 CB ARG A 31 2.400 -4.571 8.353 1.00 0.00 C ATOM 452 CG ARG A 31 2.875 -5.980 8.667 1.00 0.00 C ATOM 453 CD ARG A 31 2.194 -7.008 7.777 1.00 0.00 C ATOM 454 NE ARG A 31 0.807 -7.241 8.172 1.00 0.00 N ATOM 455 CZ ARG A 31 0.456 -7.961 9.232 1.00 0.00 C ATOM 456 NH1 ARG A 31 1.385 -8.514 9.999 1.00 0.00 N ATOM 457 NH2 ARG A 31 -0.827 -8.127 9.527 1.00 0.00 N ATOM 0 H ARG A 31 4.510 -3.244 8.140 1.00 0.00 H new ATOM 0 HA ARG A 31 2.963 -4.846 6.297 1.00 0.00 H new ATOM 0 HB2 ARG A 31 2.716 -3.903 9.154 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.310 -4.559 8.339 1.00 0.00 H new ATOM 0 HG2 ARG A 31 3.955 -6.039 8.533 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.670 -6.210 9.713 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.224 -6.668 6.742 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.746 -7.947 7.820 1.00 0.00 H new ATOM 0 HE ARG A 31 0.068 -6.828 7.603 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.372 -8.387 9.776 1.00 0.00 H new ATOM 0 HH12 ARG A 31 1.113 -9.066 10.812 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.544 -7.702 8.940 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -1.096 -8.680 10.341 1.00 0.00 H new ATOM 471 N VAL A 32 1.172 -3.327 5.494 1.00 0.00 N ATOM 472 CA VAL A 32 0.220 -2.398 4.896 1.00 0.00 C ATOM 473 C VAL A 32 -1.196 -2.959 4.941 1.00 0.00 C ATOM 474 O VAL A 32 -1.406 -4.159 4.764 1.00 0.00 O ATOM 475 CB VAL A 32 0.589 -2.079 3.435 1.00 0.00 C ATOM 476 CG1 VAL A 32 -0.231 -0.906 2.921 1.00 0.00 C ATOM 477 CG2 VAL A 32 2.078 -1.794 3.311 1.00 0.00 C ATOM 0 H VAL A 32 1.162 -4.262 5.086 1.00 0.00 H new ATOM 0 HA VAL A 32 0.263 -1.480 5.482 1.00 0.00 H new ATOM 0 HB VAL A 32 0.357 -2.950 2.822 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.044 -0.695 1.887 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -1.291 -1.153 2.972 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -0.034 -0.027 3.535 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.320 -1.571 2.272 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.338 -0.940 3.936 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.644 -2.667 3.636 1.00 0.00 H new ATOM 487 N ASP A 33 -2.166 -2.083 5.179 1.00 0.00 N ATOM 488 CA ASP A 33 -3.565 -2.490 5.245 1.00 0.00 C ATOM 489 C ASP A 33 -4.341 -1.969 4.039 1.00 0.00 C ATOM 490 O ASP A 33 -4.954 -0.903 4.095 1.00 0.00 O ATOM 491 CB ASP A 33 -4.206 -1.980 6.538 1.00 0.00 C ATOM 492 CG ASP A 33 -3.579 -2.593 7.775 1.00 0.00 C ATOM 493 OD1 ASP A 33 -3.663 -3.829 7.932 1.00 0.00 O ATOM 494 OD2 ASP A 33 -3.005 -1.836 8.586 1.00 0.00 O ATOM 0 H ASP A 33 -2.009 -1.086 5.329 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.601 -3.579 5.235 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.110 -0.895 6.585 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.272 -2.205 6.525 1.00 0.00 H new ATOM 499 N VAL A 34 -4.307 -2.728 2.948 1.00 0.00 N ATOM 500 CA VAL A 34 -5.007 -2.343 1.728 1.00 0.00 C ATOM 501 C VAL A 34 -6.518 -2.399 1.920 1.00 0.00 C ATOM 502 O VAL A 34 -7.044 -3.338 2.518 1.00 0.00 O ATOM 503 CB VAL A 34 -4.617 -3.252 0.548 1.00 0.00 C ATOM 504 CG1 VAL A 34 -5.633 -3.132 -0.578 1.00 0.00 C ATOM 505 CG2 VAL A 34 -3.219 -2.913 0.053 1.00 0.00 C ATOM 0 H VAL A 34 -3.803 -3.612 2.884 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.710 -1.319 1.502 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.614 -4.285 0.895 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -5.340 -3.782 -1.403 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.617 -3.429 -0.214 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.671 -2.099 -0.925 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.960 -3.565 -0.781 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.192 -1.874 -0.277 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.502 -3.056 0.862 1.00 0.00 H new ATOM 515 N MET A 35 -7.212 -1.387 1.409 1.00 0.00 N ATOM 516 CA MET A 35 -8.664 -1.322 1.523 1.00 0.00 C ATOM 517 C MET A 35 -9.324 -1.466 0.156 1.00 0.00 C ATOM 518 O MET A 35 -10.221 -2.289 -0.027 1.00 0.00 O ATOM 519 CB MET A 35 -9.088 -0.002 2.170 1.00 0.00 C ATOM 520 CG MET A 35 -8.331 0.318 3.449 1.00 0.00 C ATOM 521 SD MET A 35 -9.141 -0.341 4.919 1.00 0.00 S ATOM 522 CE MET A 35 -8.181 0.440 6.214 1.00 0.00 C ATOM 0 H MET A 35 -6.792 -0.601 0.912 1.00 0.00 H new ATOM 0 HA MET A 35 -8.991 -2.149 2.153 1.00 0.00 H new ATOM 0 HB2 MET A 35 -8.938 0.808 1.456 1.00 0.00 H new ATOM 0 HB3 MET A 35 -10.155 -0.040 2.389 1.00 0.00 H new ATOM 0 HG2 MET A 35 -7.322 -0.090 3.381 1.00 0.00 H new ATOM 0 HG3 MET A 35 -8.232 1.399 3.547 1.00 0.00 H new ATOM 0 HE1 MET A 35 -8.562 0.130 7.187 1.00 0.00 H new ATOM 0 HE2 MET A 35 -7.136 0.143 6.122 1.00 0.00 H new ATOM 0 HE3 MET A 35 -8.259 1.523 6.122 1.00 0.00 H new ATOM 532 N GLN A 36 -8.874 -0.660 -0.801 1.00 0.00 N ATOM 533 CA GLN A 36 -9.423 -0.699 -2.152 1.00 0.00 C ATOM 534 C GLN A 36 -8.316 -0.888 -3.184 1.00 0.00 C ATOM 535 O GLN A 36 -7.165 -0.520 -2.948 1.00 0.00 O ATOM 536 CB GLN A 36 -10.197 0.587 -2.447 1.00 0.00 C ATOM 537 CG GLN A 36 -10.781 0.637 -3.850 1.00 0.00 C ATOM 538 CD GLN A 36 -11.916 1.635 -3.974 1.00 0.00 C ATOM 539 OE1 GLN A 36 -11.714 2.842 -3.836 1.00 0.00 O ATOM 540 NE2 GLN A 36 -13.118 1.135 -4.236 1.00 0.00 N ATOM 0 H GLN A 36 -8.132 0.027 -0.666 1.00 0.00 H new ATOM 0 HA GLN A 36 -10.104 -1.548 -2.217 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -11.005 0.690 -1.722 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -9.534 1.441 -2.308 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -9.994 0.897 -4.558 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -11.142 -0.354 -4.125 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -13.239 0.128 -4.343 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -13.920 1.758 -4.331 1.00 0.00 H new ATOM 549 N GLN A 37 -8.672 -1.465 -4.327 1.00 0.00 N ATOM 550 CA GLN A 37 -7.708 -1.704 -5.394 1.00 0.00 C ATOM 551 C GLN A 37 -8.023 -0.847 -6.615 1.00 0.00 C ATOM 552 O GLN A 37 -9.132 -0.893 -7.149 1.00 0.00 O ATOM 553 CB GLN A 37 -7.702 -3.184 -5.783 1.00 0.00 C ATOM 554 CG GLN A 37 -7.711 -4.126 -4.590 1.00 0.00 C ATOM 555 CD GLN A 37 -7.481 -5.571 -4.986 1.00 0.00 C ATOM 556 OE1 GLN A 37 -7.207 -5.872 -6.149 1.00 0.00 O ATOM 557 NE2 GLN A 37 -7.591 -6.475 -4.020 1.00 0.00 N ATOM 0 H GLN A 37 -9.620 -1.775 -4.538 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.720 -1.428 -5.025 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -8.572 -3.391 -6.406 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -6.820 -3.388 -6.390 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.939 -3.819 -3.884 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -8.667 -4.043 -4.073 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -7.820 -6.181 -3.070 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -7.447 -7.463 -4.227 1.00 0.00 H new ATOM 566 N CYS A 38 -7.042 -0.065 -7.052 1.00 0.00 N ATOM 567 CA CYS A 38 -7.216 0.804 -8.211 1.00 0.00 C ATOM 568 C CYS A 38 -7.183 -0.002 -9.505 1.00 0.00 C ATOM 569 O CYS A 38 -6.488 -1.013 -9.601 1.00 0.00 O ATOM 570 CB CYS A 38 -6.126 1.878 -8.236 1.00 0.00 C ATOM 571 SG CYS A 38 -6.558 3.389 -7.342 1.00 0.00 S ATOM 0 H CYS A 38 -6.119 -0.015 -6.622 1.00 0.00 H new ATOM 0 HA CYS A 38 -8.190 1.286 -8.130 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.213 1.464 -7.808 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.905 2.132 -9.273 1.00 0.00 H new ATOM 0 HG CYS A 38 -5.574 4.235 -7.418 1.00 0.00 H new ATOM 577 N ASP A 39 -7.940 0.453 -10.498 1.00 0.00 N ATOM 578 CA ASP A 39 -7.999 -0.226 -11.787 1.00 0.00 C ATOM 579 C ASP A 39 -6.597 -0.480 -12.332 1.00 0.00 C ATOM 580 O ASP A 39 -6.198 -1.627 -12.536 1.00 0.00 O ATOM 581 CB ASP A 39 -8.806 0.603 -12.788 1.00 0.00 C ATOM 582 CG ASP A 39 -8.397 2.062 -12.793 1.00 0.00 C ATOM 583 OD1 ASP A 39 -8.831 2.804 -11.887 1.00 0.00 O ATOM 584 OD2 ASP A 39 -7.641 2.463 -13.704 1.00 0.00 O ATOM 0 H ASP A 39 -8.521 1.289 -10.435 1.00 0.00 H new ATOM 0 HA ASP A 39 -8.493 -1.187 -11.641 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -8.675 0.189 -13.788 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -9.866 0.527 -12.547 1.00 0.00 H new ATOM 589 N ASP A 40 -5.855 0.597 -12.566 1.00 0.00 N ATOM 590 CA ASP A 40 -4.497 0.491 -13.087 1.00 0.00 C ATOM 591 C ASP A 40 -3.710 -0.582 -12.341 1.00 0.00 C ATOM 592 O ASP A 40 -2.948 -1.338 -12.941 1.00 0.00 O ATOM 593 CB ASP A 40 -3.779 1.837 -12.977 1.00 0.00 C ATOM 594 CG ASP A 40 -4.018 2.721 -14.185 1.00 0.00 C ATOM 595 OD1 ASP A 40 -5.192 3.052 -14.455 1.00 0.00 O ATOM 596 OD2 ASP A 40 -3.032 3.082 -14.862 1.00 0.00 O ATOM 0 H ASP A 40 -6.171 1.553 -12.403 1.00 0.00 H new ATOM 0 HA ASP A 40 -4.559 0.206 -14.137 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.118 2.354 -12.079 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -2.709 1.666 -12.861 1.00 0.00 H new ATOM 601 N GLY A 41 -3.900 -0.640 -11.026 1.00 0.00 N ATOM 602 CA GLY A 41 -3.200 -1.622 -10.218 1.00 0.00 C ATOM 603 C GLY A 41 -2.844 -1.095 -8.843 1.00 0.00 C ATOM 604 O GLY A 41 -2.639 -1.869 -7.908 1.00 0.00 O ATOM 0 H GLY A 41 -4.526 -0.025 -10.506 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -3.822 -2.511 -10.113 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -2.290 -1.929 -10.733 1.00 0.00 H new ATOM 608 N TRP A 42 -2.769 0.225 -8.719 1.00 0.00 N ATOM 609 CA TRP A 42 -2.434 0.856 -7.447 1.00 0.00 C ATOM 610 C TRP A 42 -3.343 0.350 -6.332 1.00 0.00 C ATOM 611 O TRP A 42 -4.368 -0.281 -6.592 1.00 0.00 O ATOM 612 CB TRP A 42 -2.546 2.377 -7.562 1.00 0.00 C ATOM 613 CG TRP A 42 -1.308 3.024 -8.106 1.00 0.00 C ATOM 614 CD1 TRP A 42 -0.751 2.823 -9.337 1.00 0.00 C ATOM 615 CD2 TRP A 42 -0.474 3.975 -7.436 1.00 0.00 C ATOM 616 NE1 TRP A 42 0.380 3.592 -9.472 1.00 0.00 N ATOM 617 CE2 TRP A 42 0.571 4.308 -8.320 1.00 0.00 C ATOM 618 CE3 TRP A 42 -0.508 4.579 -6.176 1.00 0.00 C ATOM 619 CZ2 TRP A 42 1.571 5.217 -7.982 1.00 0.00 C ATOM 620 CZ3 TRP A 42 0.485 5.480 -5.842 1.00 0.00 C ATOM 621 CH2 TRP A 42 1.512 5.793 -6.742 1.00 0.00 C ATOM 0 H TRP A 42 -2.936 0.879 -9.483 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.406 0.593 -7.200 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -3.390 2.624 -8.206 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -2.763 2.794 -6.578 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -1.142 2.158 -10.093 1.00 0.00 H new ATOM 0 HE1 TRP A 42 0.980 3.624 -10.296 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -1.296 4.346 -5.476 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 2.364 5.459 -8.674 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 0.469 5.951 -4.870 1.00 0.00 H new ATOM 0 HH2 TRP A 42 2.272 6.503 -6.451 1.00 0.00 H new ATOM 632 N PHE A 43 -2.962 0.630 -5.090 1.00 0.00 N ATOM 633 CA PHE A 43 -3.743 0.202 -3.936 1.00 0.00 C ATOM 634 C PHE A 43 -3.992 1.370 -2.985 1.00 0.00 C ATOM 635 O PHE A 43 -3.181 2.290 -2.887 1.00 0.00 O ATOM 636 CB PHE A 43 -3.023 -0.927 -3.196 1.00 0.00 C ATOM 637 CG PHE A 43 -2.871 -2.178 -4.015 1.00 0.00 C ATOM 638 CD1 PHE A 43 -3.951 -2.707 -4.702 1.00 0.00 C ATOM 639 CD2 PHE A 43 -1.648 -2.824 -4.095 1.00 0.00 C ATOM 640 CE1 PHE A 43 -3.815 -3.858 -5.456 1.00 0.00 C ATOM 641 CE2 PHE A 43 -1.506 -3.974 -4.848 1.00 0.00 C ATOM 642 CZ PHE A 43 -2.590 -4.492 -5.529 1.00 0.00 C ATOM 0 H PHE A 43 -2.117 1.152 -4.857 1.00 0.00 H new ATOM 0 HA PHE A 43 -4.705 -0.164 -4.295 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -2.036 -0.579 -2.891 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -3.573 -1.163 -2.285 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -4.911 -2.215 -4.648 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -0.797 -2.425 -3.563 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -4.665 -4.261 -5.987 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -0.547 -4.468 -4.904 1.00 0.00 H new ATOM 0 HZ PHE A 43 -2.480 -5.391 -6.117 1.00 0.00 H new ATOM 652 N VAL A 44 -5.122 1.325 -2.286 1.00 0.00 N ATOM 653 CA VAL A 44 -5.480 2.377 -1.342 1.00 0.00 C ATOM 654 C VAL A 44 -5.832 1.796 0.022 1.00 0.00 C ATOM 655 O VAL A 44 -6.859 1.139 0.182 1.00 0.00 O ATOM 656 CB VAL A 44 -6.669 3.211 -1.855 1.00 0.00 C ATOM 657 CG1 VAL A 44 -6.890 4.428 -0.970 1.00 0.00 C ATOM 658 CG2 VAL A 44 -6.443 3.628 -3.301 1.00 0.00 C ATOM 0 H VAL A 44 -5.805 0.571 -2.356 1.00 0.00 H new ATOM 0 HA VAL A 44 -4.608 3.023 -1.244 1.00 0.00 H new ATOM 0 HB VAL A 44 -7.567 2.594 -1.814 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -7.734 5.005 -1.348 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -7.100 4.103 0.049 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -5.994 5.049 -0.976 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -7.293 4.216 -3.647 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -5.535 4.227 -3.369 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -6.339 2.740 -3.924 1.00 0.00 H new ATOM 668 N GLY A 45 -4.971 2.043 1.005 1.00 0.00 N ATOM 669 CA GLY A 45 -5.209 1.537 2.344 1.00 0.00 C ATOM 670 C GLY A 45 -4.558 2.394 3.412 1.00 0.00 C ATOM 671 O GLY A 45 -4.363 3.594 3.221 1.00 0.00 O ATOM 0 H GLY A 45 -4.113 2.584 0.898 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -6.283 1.489 2.525 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -4.828 0.519 2.417 1.00 0.00 H new ATOM 675 N VAL A 46 -4.223 1.777 4.541 1.00 0.00 N ATOM 676 CA VAL A 46 -3.592 2.492 5.644 1.00 0.00 C ATOM 677 C VAL A 46 -2.263 1.850 6.025 1.00 0.00 C ATOM 678 O VAL A 46 -2.088 0.638 5.898 1.00 0.00 O ATOM 679 CB VAL A 46 -4.505 2.531 6.884 1.00 0.00 C ATOM 680 CG1 VAL A 46 -3.703 2.885 8.127 1.00 0.00 C ATOM 681 CG2 VAL A 46 -5.644 3.517 6.675 1.00 0.00 C ATOM 0 H VAL A 46 -4.378 0.784 4.716 1.00 0.00 H new ATOM 0 HA VAL A 46 -3.415 3.511 5.301 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.935 1.540 7.029 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.365 2.908 8.993 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.926 2.137 8.284 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -3.243 3.864 7.996 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -6.279 3.532 7.561 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -5.236 4.513 6.504 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -6.234 3.213 5.810 1.00 0.00 H new ATOM 691 N SER A 47 -1.328 2.670 6.494 1.00 0.00 N ATOM 692 CA SER A 47 -0.012 2.183 6.891 1.00 0.00 C ATOM 693 C SER A 47 -0.048 1.615 8.307 1.00 0.00 C ATOM 694 O SER A 47 -1.014 1.816 9.044 1.00 0.00 O ATOM 695 CB SER A 47 1.019 3.310 6.808 1.00 0.00 C ATOM 696 OG SER A 47 2.311 2.846 7.156 1.00 0.00 O ATOM 0 H SER A 47 -1.457 3.675 6.608 1.00 0.00 H new ATOM 0 HA SER A 47 0.275 1.386 6.205 1.00 0.00 H new ATOM 0 HB2 SER A 47 1.036 3.718 5.797 1.00 0.00 H new ATOM 0 HB3 SER A 47 0.729 4.122 7.475 1.00 0.00 H new ATOM 0 HG SER A 47 2.952 3.585 7.093 1.00 0.00 H new ATOM 702 N ARG A 48 1.012 0.905 8.679 1.00 0.00 N ATOM 703 CA ARG A 48 1.102 0.306 10.005 1.00 0.00 C ATOM 704 C ARG A 48 2.192 0.981 10.833 1.00 0.00 C ATOM 705 O ARG A 48 2.512 0.536 11.936 1.00 0.00 O ATOM 706 CB ARG A 48 1.386 -1.193 9.893 1.00 0.00 C ATOM 707 CG ARG A 48 0.193 -2.006 9.419 1.00 0.00 C ATOM 708 CD ARG A 48 -0.983 -1.878 10.375 1.00 0.00 C ATOM 709 NE ARG A 48 -1.823 -3.073 10.371 1.00 0.00 N ATOM 710 CZ ARG A 48 -1.437 -4.245 10.864 1.00 0.00 C ATOM 711 NH1 ARG A 48 -0.230 -4.378 11.396 1.00 0.00 N ATOM 712 NH2 ARG A 48 -2.258 -5.286 10.824 1.00 0.00 N ATOM 0 H ARG A 48 1.820 0.731 8.081 1.00 0.00 H new ATOM 0 HA ARG A 48 0.146 0.451 10.507 1.00 0.00 H new ATOM 0 HB2 ARG A 48 2.216 -1.346 9.203 1.00 0.00 H new ATOM 0 HB3 ARG A 48 1.706 -1.567 10.865 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -0.106 -1.671 8.426 1.00 0.00 H new ATOM 0 HG3 ARG A 48 0.478 -3.054 9.329 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -0.612 -1.699 11.384 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -1.583 -1.012 10.097 1.00 0.00 H new ATOM 0 HE ARG A 48 -2.757 -3.004 9.968 1.00 0.00 H new ATOM 0 HH11 ARG A 48 0.404 -3.580 11.427 1.00 0.00 H new ATOM 0 HH12 ARG A 48 0.064 -5.279 11.774 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -3.187 -5.187 10.414 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -1.960 -6.185 11.203 1.00 0.00 H new ATOM 726 N ARG A 49 2.758 2.055 10.294 1.00 0.00 N ATOM 727 CA ARG A 49 3.813 2.790 10.982 1.00 0.00 C ATOM 728 C ARG A 49 3.324 4.171 11.407 1.00 0.00 C ATOM 729 O ARG A 49 3.557 4.604 12.536 1.00 0.00 O ATOM 730 CB ARG A 49 5.040 2.927 10.079 1.00 0.00 C ATOM 731 CG ARG A 49 6.183 3.699 10.718 1.00 0.00 C ATOM 732 CD ARG A 49 7.525 3.299 10.126 1.00 0.00 C ATOM 733 NE ARG A 49 8.043 2.071 10.725 1.00 0.00 N ATOM 734 CZ ARG A 49 8.402 1.970 12.000 1.00 0.00 C ATOM 735 NH1 ARG A 49 8.300 3.018 12.806 1.00 0.00 N ATOM 736 NH2 ARG A 49 8.864 0.819 12.471 1.00 0.00 N ATOM 0 H ARG A 49 2.504 2.436 9.383 1.00 0.00 H new ATOM 0 HA ARG A 49 4.089 2.230 11.876 1.00 0.00 H new ATOM 0 HB2 ARG A 49 5.392 1.932 9.806 1.00 0.00 H new ATOM 0 HB3 ARG A 49 4.747 3.426 9.155 1.00 0.00 H new ATOM 0 HG2 ARG A 49 6.026 4.768 10.576 1.00 0.00 H new ATOM 0 HG3 ARG A 49 6.190 3.518 11.793 1.00 0.00 H new ATOM 0 HD2 ARG A 49 7.420 3.161 9.050 1.00 0.00 H new ATOM 0 HD3 ARG A 49 8.242 4.106 10.276 1.00 0.00 H new ATOM 0 HE ARG A 49 8.134 1.246 10.132 1.00 0.00 H new ATOM 0 HH11 ARG A 49 7.945 3.905 12.447 1.00 0.00 H new ATOM 0 HH12 ARG A 49 8.576 2.938 13.785 1.00 0.00 H new ATOM 0 HH21 ARG A 49 8.944 0.011 11.854 1.00 0.00 H new ATOM 0 HH22 ARG A 49 9.139 0.742 13.450 1.00 0.00 H new ATOM 750 N THR A 50 2.646 4.860 10.495 1.00 0.00 N ATOM 751 CA THR A 50 2.126 6.193 10.774 1.00 0.00 C ATOM 752 C THR A 50 0.608 6.173 10.916 1.00 0.00 C ATOM 753 O THR A 50 -0.009 7.194 11.216 1.00 0.00 O ATOM 754 CB THR A 50 2.514 7.191 9.667 1.00 0.00 C ATOM 755 OG1 THR A 50 2.005 6.744 8.405 1.00 0.00 O ATOM 756 CG2 THR A 50 4.024 7.347 9.583 1.00 0.00 C ATOM 0 H THR A 50 2.444 4.517 9.556 1.00 0.00 H new ATOM 0 HA THR A 50 2.572 6.515 11.715 1.00 0.00 H new ATOM 0 HB THR A 50 2.078 8.159 9.913 1.00 0.00 H new ATOM 0 HG1 THR A 50 2.254 7.384 7.706 1.00 0.00 H new ATOM 0 HG21 THR A 50 4.273 8.057 8.794 1.00 0.00 H new ATOM 0 HG22 THR A 50 4.405 7.715 10.536 1.00 0.00 H new ATOM 0 HG23 THR A 50 4.478 6.382 9.359 1.00 0.00 H new ATOM 764 N GLN A 51 0.014 5.004 10.698 1.00 0.00 N ATOM 765 CA GLN A 51 -1.433 4.852 10.802 1.00 0.00 C ATOM 766 C GLN A 51 -2.152 5.888 9.944 1.00 0.00 C ATOM 767 O GLN A 51 -3.233 6.360 10.296 1.00 0.00 O ATOM 768 CB GLN A 51 -1.877 4.983 12.260 1.00 0.00 C ATOM 769 CG GLN A 51 -1.154 4.035 13.203 1.00 0.00 C ATOM 770 CD GLN A 51 -1.631 4.163 14.637 1.00 0.00 C ATOM 771 OE1 GLN A 51 -1.794 5.269 15.152 1.00 0.00 O ATOM 772 NE2 GLN A 51 -1.856 3.029 15.290 1.00 0.00 N ATOM 0 H GLN A 51 0.512 4.149 10.449 1.00 0.00 H new ATOM 0 HA GLN A 51 -1.696 3.859 10.437 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -1.711 6.008 12.591 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -2.949 4.797 12.323 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -1.302 3.009 12.865 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -0.083 4.233 13.161 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -1.708 2.134 14.824 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -2.177 3.053 16.258 1.00 0.00 H new ATOM 781 N LYS A 52 -1.544 6.240 8.816 1.00 0.00 N ATOM 782 CA LYS A 52 -2.125 7.220 7.906 1.00 0.00 C ATOM 783 C LYS A 52 -2.853 6.530 6.756 1.00 0.00 C ATOM 784 O LYS A 52 -2.641 5.345 6.496 1.00 0.00 O ATOM 785 CB LYS A 52 -1.037 8.143 7.354 1.00 0.00 C ATOM 786 CG LYS A 52 -0.485 9.115 8.382 1.00 0.00 C ATOM 787 CD LYS A 52 0.129 10.338 7.720 1.00 0.00 C ATOM 788 CE LYS A 52 1.260 10.915 8.557 1.00 0.00 C ATOM 789 NZ LYS A 52 2.575 10.315 8.201 1.00 0.00 N ATOM 0 H LYS A 52 -0.648 5.861 8.510 1.00 0.00 H new ATOM 0 HA LYS A 52 -2.847 7.815 8.466 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.220 7.535 6.965 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.442 8.707 6.514 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.284 9.427 9.055 1.00 0.00 H new ATOM 0 HG3 LYS A 52 0.267 8.614 8.991 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.506 10.068 6.733 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.639 11.097 7.571 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.303 11.995 8.414 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.055 10.741 9.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 3.155 10.215 9.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.425 9.379 7.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 3.065 10.931 7.522 1.00 0.00 H new ATOM 803 N PHE A 53 -3.710 7.279 6.070 1.00 0.00 N ATOM 804 CA PHE A 53 -4.468 6.739 4.948 1.00 0.00 C ATOM 805 C PHE A 53 -4.142 7.490 3.660 1.00 0.00 C ATOM 806 O PHE A 53 -4.078 8.719 3.645 1.00 0.00 O ATOM 807 CB PHE A 53 -5.969 6.820 5.233 1.00 0.00 C ATOM 808 CG PHE A 53 -6.823 6.391 4.074 1.00 0.00 C ATOM 809 CD1 PHE A 53 -7.050 7.248 3.009 1.00 0.00 C ATOM 810 CD2 PHE A 53 -7.399 5.131 4.050 1.00 0.00 C ATOM 811 CE1 PHE A 53 -7.836 6.857 1.942 1.00 0.00 C ATOM 812 CE2 PHE A 53 -8.186 4.734 2.985 1.00 0.00 C ATOM 813 CZ PHE A 53 -8.404 5.598 1.930 1.00 0.00 C ATOM 0 H PHE A 53 -3.897 8.261 6.272 1.00 0.00 H new ATOM 0 HA PHE A 53 -4.186 5.694 4.820 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -6.201 6.196 6.096 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -6.225 7.845 5.503 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -6.607 8.233 3.013 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.231 4.451 4.872 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -8.006 7.535 1.119 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -8.630 3.749 2.978 1.00 0.00 H new ATOM 0 HZ PHE A 53 -9.018 5.290 1.097 1.00 0.00 H new ATOM 823 N GLY A 54 -3.937 6.742 2.581 1.00 0.00 N ATOM 824 CA GLY A 54 -3.620 7.353 1.303 1.00 0.00 C ATOM 825 C GLY A 54 -3.508 6.335 0.185 1.00 0.00 C ATOM 826 O GLY A 54 -4.034 5.226 0.290 1.00 0.00 O ATOM 0 H GLY A 54 -3.985 5.723 2.569 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -4.391 8.081 1.051 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -2.681 7.899 1.388 1.00 0.00 H new ATOM 830 N THR A 55 -2.823 6.712 -0.890 1.00 0.00 N ATOM 831 CA THR A 55 -2.647 5.826 -2.033 1.00 0.00 C ATOM 832 C THR A 55 -1.169 5.595 -2.328 1.00 0.00 C ATOM 833 O THR A 55 -0.360 6.520 -2.253 1.00 0.00 O ATOM 834 CB THR A 55 -3.328 6.392 -3.293 1.00 0.00 C ATOM 835 OG1 THR A 55 -2.937 5.634 -4.444 1.00 0.00 O ATOM 836 CG2 THR A 55 -2.962 7.855 -3.495 1.00 0.00 C ATOM 0 H THR A 55 -2.381 7.626 -0.993 1.00 0.00 H new ATOM 0 HA THR A 55 -3.115 4.877 -1.772 1.00 0.00 H new ATOM 0 HB THR A 55 -4.407 6.319 -3.160 1.00 0.00 H new ATOM 0 HG1 THR A 55 -3.375 5.999 -5.241 1.00 0.00 H new ATOM 0 HG21 THR A 55 -3.455 8.233 -4.391 1.00 0.00 H new ATOM 0 HG22 THR A 55 -3.287 8.434 -2.631 1.00 0.00 H new ATOM 0 HG23 THR A 55 -1.882 7.948 -3.609 1.00 0.00 H new ATOM 844 N PHE A 56 -0.824 4.357 -2.663 1.00 0.00 N ATOM 845 CA PHE A 56 0.558 4.005 -2.969 1.00 0.00 C ATOM 846 C PHE A 56 0.622 2.993 -4.109 1.00 0.00 C ATOM 847 O PHE A 56 -0.335 2.270 -4.385 1.00 0.00 O ATOM 848 CB PHE A 56 1.248 3.436 -1.728 1.00 0.00 C ATOM 849 CG PHE A 56 0.368 2.531 -0.914 1.00 0.00 C ATOM 850 CD1 PHE A 56 -0.530 3.056 0.002 1.00 0.00 C ATOM 851 CD2 PHE A 56 0.439 1.156 -1.064 1.00 0.00 C ATOM 852 CE1 PHE A 56 -1.342 2.227 0.752 1.00 0.00 C ATOM 853 CE2 PHE A 56 -0.371 0.321 -0.316 1.00 0.00 C ATOM 854 CZ PHE A 56 -1.261 0.857 0.593 1.00 0.00 C ATOM 0 H PHE A 56 -1.482 3.580 -2.730 1.00 0.00 H new ATOM 0 HA PHE A 56 1.077 4.911 -3.282 1.00 0.00 H new ATOM 0 HB2 PHE A 56 2.136 2.884 -2.037 1.00 0.00 H new ATOM 0 HB3 PHE A 56 1.587 4.260 -1.101 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -0.596 4.126 0.131 1.00 0.00 H new ATOM 0 HD2 PHE A 56 1.134 0.731 -1.773 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -2.039 2.649 1.461 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -0.307 -0.750 -0.443 1.00 0.00 H new ATOM 0 HZ PHE A 56 -1.893 0.206 1.179 1.00 0.00 H new ATOM 864 N PRO A 57 1.778 2.939 -4.788 1.00 0.00 N ATOM 865 CA PRO A 57 1.995 2.020 -5.909 1.00 0.00 C ATOM 866 C PRO A 57 2.080 0.566 -5.459 1.00 0.00 C ATOM 867 O PRO A 57 3.067 0.149 -4.855 1.00 0.00 O ATOM 868 CB PRO A 57 3.336 2.479 -6.489 1.00 0.00 C ATOM 869 CG PRO A 57 4.036 3.135 -5.350 1.00 0.00 C ATOM 870 CD PRO A 57 2.961 3.772 -4.513 1.00 0.00 C ATOM 0 HA PRO A 57 1.173 2.048 -6.624 1.00 0.00 H new ATOM 0 HB2 PRO A 57 3.910 1.636 -6.874 1.00 0.00 H new ATOM 0 HB3 PRO A 57 3.192 3.172 -7.318 1.00 0.00 H new ATOM 0 HG2 PRO A 57 4.603 2.407 -4.769 1.00 0.00 H new ATOM 0 HG3 PRO A 57 4.746 3.881 -5.706 1.00 0.00 H new ATOM 0 HD2 PRO A 57 3.219 3.766 -3.454 1.00 0.00 H new ATOM 0 HD3 PRO A 57 2.795 4.812 -4.795 1.00 0.00 H new ATOM 878 N GLY A 58 1.036 -0.203 -5.757 1.00 0.00 N ATOM 879 CA GLY A 58 1.013 -1.603 -5.375 1.00 0.00 C ATOM 880 C GLY A 58 2.252 -2.349 -5.831 1.00 0.00 C ATOM 881 O GLY A 58 2.559 -3.425 -5.320 1.00 0.00 O ATOM 0 H GLY A 58 0.207 0.119 -6.256 1.00 0.00 H new ATOM 0 HA2 GLY A 58 0.925 -1.679 -4.291 1.00 0.00 H new ATOM 0 HA3 GLY A 58 0.129 -2.078 -5.801 1.00 0.00 H new ATOM 885 N ASN A 59 2.963 -1.776 -6.797 1.00 0.00 N ATOM 886 CA ASN A 59 4.174 -2.396 -7.324 1.00 0.00 C ATOM 887 C ASN A 59 5.260 -2.462 -6.255 1.00 0.00 C ATOM 888 O ASN A 59 6.264 -3.156 -6.417 1.00 0.00 O ATOM 889 CB ASN A 59 4.683 -1.616 -8.538 1.00 0.00 C ATOM 890 CG ASN A 59 3.721 -1.676 -9.709 1.00 0.00 C ATOM 891 OD1 ASN A 59 3.698 -2.653 -10.458 1.00 0.00 O ATOM 892 ND2 ASN A 59 2.922 -0.628 -9.871 1.00 0.00 N ATOM 0 H ASN A 59 2.722 -0.885 -7.230 1.00 0.00 H new ATOM 0 HA ASN A 59 3.929 -3.413 -7.630 1.00 0.00 H new ATOM 0 HB2 ASN A 59 4.844 -0.575 -8.256 1.00 0.00 H new ATOM 0 HB3 ASN A 59 5.649 -2.016 -8.844 1.00 0.00 H new ATOM 0 HD21 ASN A 59 2.254 -0.610 -10.641 1.00 0.00 H new ATOM 0 HD22 ASN A 59 2.976 0.160 -9.225 1.00 0.00 H new ATOM 899 N TYR A 60 5.053 -1.734 -5.163 1.00 0.00 N ATOM 900 CA TYR A 60 6.015 -1.708 -4.068 1.00 0.00 C ATOM 901 C TYR A 60 5.588 -2.649 -2.945 1.00 0.00 C ATOM 902 O TYR A 60 6.418 -3.137 -2.178 1.00 0.00 O ATOM 903 CB TYR A 60 6.166 -0.286 -3.527 1.00 0.00 C ATOM 904 CG TYR A 60 6.951 0.629 -4.439 1.00 0.00 C ATOM 905 CD1 TYR A 60 6.522 0.884 -5.736 1.00 0.00 C ATOM 906 CD2 TYR A 60 8.123 1.237 -4.006 1.00 0.00 C ATOM 907 CE1 TYR A 60 7.237 1.719 -6.574 1.00 0.00 C ATOM 908 CE2 TYR A 60 8.843 2.073 -4.836 1.00 0.00 C ATOM 909 CZ TYR A 60 8.396 2.311 -6.119 1.00 0.00 C ATOM 910 OH TYR A 60 9.112 3.143 -6.950 1.00 0.00 O ATOM 0 H TYR A 60 4.227 -1.154 -5.013 1.00 0.00 H new ATOM 0 HA TYR A 60 6.976 -2.046 -4.455 1.00 0.00 H new ATOM 0 HB2 TYR A 60 5.175 0.139 -3.365 1.00 0.00 H new ATOM 0 HB3 TYR A 60 6.658 -0.326 -2.555 1.00 0.00 H new ATOM 0 HD1 TYR A 60 5.614 0.422 -6.095 1.00 0.00 H new ATOM 0 HD2 TYR A 60 8.477 1.052 -3.002 1.00 0.00 H new ATOM 0 HE1 TYR A 60 6.890 1.907 -7.579 1.00 0.00 H new ATOM 0 HE2 TYR A 60 9.751 2.538 -4.483 1.00 0.00 H new ATOM 0 HH TYR A 60 9.901 3.479 -6.476 1.00 0.00 H new ATOM 920 N VAL A 61 4.285 -2.898 -2.854 1.00 0.00 N ATOM 921 CA VAL A 61 3.746 -3.781 -1.827 1.00 0.00 C ATOM 922 C VAL A 61 3.312 -5.116 -2.422 1.00 0.00 C ATOM 923 O VAL A 61 3.243 -5.271 -3.641 1.00 0.00 O ATOM 924 CB VAL A 61 2.546 -3.137 -1.107 1.00 0.00 C ATOM 925 CG1 VAL A 61 2.924 -1.772 -0.555 1.00 0.00 C ATOM 926 CG2 VAL A 61 1.356 -3.030 -2.049 1.00 0.00 C ATOM 0 H VAL A 61 3.584 -2.501 -3.479 1.00 0.00 H new ATOM 0 HA VAL A 61 4.545 -3.952 -1.105 1.00 0.00 H new ATOM 0 HB VAL A 61 2.262 -3.774 -0.269 1.00 0.00 H new ATOM 0 HG11 VAL A 61 2.064 -1.333 -0.050 1.00 0.00 H new ATOM 0 HG12 VAL A 61 3.745 -1.881 0.154 1.00 0.00 H new ATOM 0 HG13 VAL A 61 3.235 -1.122 -1.373 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.517 -2.573 -1.525 1.00 0.00 H new ATOM 0 HG22 VAL A 61 1.626 -2.415 -2.908 1.00 0.00 H new ATOM 0 HG23 VAL A 61 1.072 -4.025 -2.391 1.00 0.00 H new ATOM 936 N ALA A 62 3.019 -6.078 -1.553 1.00 0.00 N ATOM 937 CA ALA A 62 2.589 -7.399 -1.992 1.00 0.00 C ATOM 938 C ALA A 62 1.653 -8.039 -0.972 1.00 0.00 C ATOM 939 O ALA A 62 1.768 -7.821 0.234 1.00 0.00 O ATOM 940 CB ALA A 62 3.795 -8.293 -2.237 1.00 0.00 C ATOM 0 H ALA A 62 3.072 -5.967 -0.540 1.00 0.00 H new ATOM 0 HA ALA A 62 2.041 -7.283 -2.927 1.00 0.00 H new ATOM 0 HB1 ALA A 62 3.458 -9.277 -2.564 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.426 -7.850 -3.008 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.367 -8.394 -1.314 1.00 0.00 H new ATOM 946 N PRO A 63 0.703 -8.848 -1.465 1.00 0.00 N ATOM 947 CA PRO A 63 -0.271 -9.536 -0.612 1.00 0.00 C ATOM 948 C PRO A 63 0.369 -10.637 0.227 1.00 0.00 C ATOM 949 O PRO A 63 0.649 -11.727 -0.270 1.00 0.00 O ATOM 950 CB PRO A 63 -1.259 -10.135 -1.616 1.00 0.00 C ATOM 951 CG PRO A 63 -0.475 -10.292 -2.873 1.00 0.00 C ATOM 952 CD PRO A 63 0.508 -9.154 -2.892 1.00 0.00 C ATOM 0 HA PRO A 63 -0.731 -8.860 0.109 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -1.645 -11.093 -1.268 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -2.118 -9.481 -1.764 1.00 0.00 H new ATOM 0 HG2 PRO A 63 0.040 -11.253 -2.895 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -1.127 -10.260 -3.746 1.00 0.00 H new ATOM 0 HD2 PRO A 63 1.443 -9.439 -3.373 1.00 0.00 H new ATOM 0 HD3 PRO A 63 0.118 -8.295 -3.438 1.00 0.00 H new ATOM 960 N VAL A 64 0.597 -10.344 1.504 1.00 0.00 N ATOM 961 CA VAL A 64 1.202 -11.310 2.413 1.00 0.00 C ATOM 962 C VAL A 64 0.193 -12.370 2.840 1.00 0.00 C ATOM 963 O VAL A 64 0.565 -13.490 3.189 1.00 0.00 O ATOM 964 CB VAL A 64 1.767 -10.620 3.669 1.00 0.00 C ATOM 965 CG1 VAL A 64 0.795 -9.570 4.185 1.00 0.00 C ATOM 966 CG2 VAL A 64 2.077 -11.648 4.747 1.00 0.00 C ATOM 0 H VAL A 64 0.372 -9.446 1.932 1.00 0.00 H new ATOM 0 HA VAL A 64 2.018 -11.787 1.871 1.00 0.00 H new ATOM 0 HB VAL A 64 2.696 -10.118 3.400 1.00 0.00 H new ATOM 0 HG11 VAL A 64 1.211 -9.094 5.072 1.00 0.00 H new ATOM 0 HG12 VAL A 64 0.628 -8.818 3.414 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -0.153 -10.045 4.439 1.00 0.00 H new ATOM 0 HG21 VAL A 64 2.475 -11.143 5.627 1.00 0.00 H new ATOM 0 HG22 VAL A 64 1.164 -12.180 5.016 1.00 0.00 H new ATOM 0 HG23 VAL A 64 2.814 -12.358 4.371 1.00 0.00 H new ATOM 976 N SER A 65 -1.086 -12.009 2.808 1.00 0.00 N ATOM 977 CA SER A 65 -2.149 -12.929 3.195 1.00 0.00 C ATOM 978 C SER A 65 -1.884 -14.327 2.647 1.00 0.00 C ATOM 979 O SER A 65 -2.137 -15.327 3.317 1.00 0.00 O ATOM 980 CB SER A 65 -3.501 -12.419 2.691 1.00 0.00 C ATOM 981 OG SER A 65 -4.568 -13.154 3.264 1.00 0.00 O ATOM 0 H SER A 65 -1.411 -11.087 2.518 1.00 0.00 H new ATOM 0 HA SER A 65 -2.171 -12.983 4.283 1.00 0.00 H new ATOM 0 HB2 SER A 65 -3.609 -11.363 2.937 1.00 0.00 H new ATOM 0 HB3 SER A 65 -3.542 -12.499 1.605 1.00 0.00 H new ATOM 0 HG SER A 65 -5.421 -12.808 2.928 1.00 0.00 H new