USER MOD reduce.3.24.130724 H: found=0, std=0, add=508, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 510 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 6 LYS NZ :NH3+ 135:sc= 1.17 (180deg=-0.0902) USER MOD Set 1.2: A 39 SER OG : rot 32:sc= 0.981 USER MOD Set 2.1: A 34 TYR OH : rot 180:sc= 0.841 USER MOD Set 2.2: A 68 LYS NZ :NH3+ 164:sc= 1.03 (180deg=0.0572) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0.32 K(o=0.32,f=-1.4) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 160:sc= -0.437 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 175:sc= 1.24 (180deg=1.21) USER MOD Single : A 38 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 42 THR OG1 : rot 180:sc=-0.00457 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ -99:sc= 1.47 (180deg=-0.188) USER MOD Single : A 51 LYS NZ :NH3+ 144:sc= 0.483 (180deg=0.0876) USER MOD Single : A 59 THR OG1 : rot 54:sc= 0.436 USER MOD Single : A 62 TYR OH : rot -32:sc= 0.0957 USER MOD Single : A 63 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 LYS NZ :NH3+ 173:sc= -0.0405 (180deg=-0.0649) USER MOD Single : A 69 HIS : no HD1:sc= 0 X(o=0,f=-0.05) USER MOD Single : A 73 LYS NZ :NH3+ -151:sc= 1.19 (180deg=0.0257) USER MOD ----------------------------------------------------------------- ATOM 52 N LYS A 4 -6.632 12.126 -0.229 1.00 0.00 N ATOM 53 CA LYS A 4 -6.668 11.009 0.760 1.00 0.00 C ATOM 54 C LYS A 4 -5.266 10.778 1.389 1.00 0.00 C ATOM 55 O LYS A 4 -4.331 10.324 0.721 1.00 0.00 O ATOM 56 CB LYS A 4 -7.269 9.745 0.083 1.00 0.00 C ATOM 57 CG LYS A 4 -7.636 8.599 1.055 1.00 0.00 C ATOM 58 CD LYS A 4 -6.572 7.494 1.132 1.00 0.00 C ATOM 59 CE LYS A 4 -6.689 6.553 2.350 1.00 0.00 C ATOM 60 NZ LYS A 4 -7.955 5.765 2.374 1.00 0.00 N ATOM 0 HA LYS A 4 -7.319 11.266 1.596 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -8.164 10.036 -0.467 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.554 9.367 -0.648 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.790 9.014 2.051 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -8.583 8.159 0.743 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -6.627 6.895 0.223 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.587 7.961 1.147 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.843 5.866 2.351 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.621 7.144 3.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.968 5.155 3.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -8.767 6.414 2.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -8.013 5.176 1.519 1.00 0.00 H new ATOM 74 N GLN A 5 -5.159 11.036 2.700 1.00 0.00 N ATOM 75 CA GLN A 5 -3.923 10.810 3.494 1.00 0.00 C ATOM 76 C GLN A 5 -3.497 9.307 3.597 1.00 0.00 C ATOM 77 O GLN A 5 -4.296 8.380 3.422 1.00 0.00 O ATOM 78 CB GLN A 5 -4.146 11.429 4.903 1.00 0.00 C ATOM 79 CG GLN A 5 -3.888 12.948 5.012 1.00 0.00 C ATOM 80 CD GLN A 5 -4.839 13.892 4.288 1.00 0.00 C ATOM 81 OE1 GLN A 5 -5.985 13.584 3.972 1.00 0.00 O ATOM 82 NE2 GLN A 5 -4.402 15.095 4.012 1.00 0.00 N ATOM 0 H GLN A 5 -5.930 11.411 3.253 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.094 11.294 2.978 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.173 11.230 5.209 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.497 10.916 5.613 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.897 13.212 6.069 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.881 13.142 4.643 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.452 15.364 4.269 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -5.011 15.763 3.540 1.00 0.00 H new ATOM 91 N LYS A 6 -2.194 9.082 3.805 1.00 0.00 N ATOM 92 CA LYS A 6 -1.551 7.785 3.479 1.00 0.00 C ATOM 93 C LYS A 6 -1.889 6.619 4.459 1.00 0.00 C ATOM 94 O LYS A 6 -2.278 6.823 5.612 1.00 0.00 O ATOM 95 CB LYS A 6 -0.024 7.953 3.332 1.00 0.00 C ATOM 96 CG LYS A 6 0.529 9.045 2.413 1.00 0.00 C ATOM 97 CD LYS A 6 0.123 9.094 0.948 1.00 0.00 C ATOM 98 CE LYS A 6 -1.250 9.650 0.592 1.00 0.00 C ATOM 99 NZ LYS A 6 -1.224 10.110 -0.820 1.00 0.00 N ATOM 0 H LYS A 6 -1.557 9.775 4.197 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.982 7.486 2.524 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.383 8.127 4.328 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.378 7.001 2.986 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.260 10.005 2.854 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.616 8.973 2.444 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.868 9.686 0.417 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.182 8.080 0.554 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.014 8.885 0.726 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.507 10.477 1.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.082 9.782 -1.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.186 11.149 -0.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.385 9.721 -1.296 1.00 0.00 H new ATOM 113 N SER A 7 -1.807 5.386 3.946 1.00 0.00 N ATOM 114 CA SER A 7 -2.254 4.177 4.685 1.00 0.00 C ATOM 115 C SER A 7 -1.251 3.018 4.439 1.00 0.00 C ATOM 116 O SER A 7 -1.335 2.338 3.413 1.00 0.00 O ATOM 117 CB SER A 7 -3.694 3.825 4.222 1.00 0.00 C ATOM 118 OG SER A 7 -4.612 4.885 4.509 1.00 0.00 O ATOM 0 H SER A 7 -1.434 5.188 3.017 1.00 0.00 H new ATOM 0 HA SER A 7 -2.276 4.357 5.760 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.694 3.623 3.151 1.00 0.00 H new ATOM 0 HB3 SER A 7 -4.024 2.912 4.718 1.00 0.00 H new ATOM 0 HG SER A 7 -5.509 4.633 4.204 1.00 0.00 H new ATOM 124 N GLU A 8 -0.302 2.826 5.367 1.00 0.00 N ATOM 125 CA GLU A 8 0.720 1.753 5.269 1.00 0.00 C ATOM 126 C GLU A 8 0.335 0.578 6.216 1.00 0.00 C ATOM 127 O GLU A 8 0.453 0.693 7.440 1.00 0.00 O ATOM 128 CB GLU A 8 2.144 2.284 5.581 1.00 0.00 C ATOM 129 CG GLU A 8 2.666 3.319 4.565 1.00 0.00 C ATOM 130 CD GLU A 8 4.177 3.465 4.547 1.00 0.00 C ATOM 131 OE1 GLU A 8 4.853 2.655 3.874 1.00 0.00 O ATOM 132 OE2 GLU A 8 4.711 4.409 5.165 1.00 0.00 O ATOM 0 H GLU A 8 -0.214 3.402 6.204 1.00 0.00 H new ATOM 0 HA GLU A 8 0.741 1.389 4.242 1.00 0.00 H new ATOM 0 HB2 GLU A 8 2.143 2.734 6.574 1.00 0.00 H new ATOM 0 HB3 GLU A 8 2.835 1.442 5.613 1.00 0.00 H new ATOM 0 HG2 GLU A 8 2.328 3.036 3.568 1.00 0.00 H new ATOM 0 HG3 GLU A 8 2.221 4.288 4.789 1.00 0.00 H new ATOM 139 N ILE A 9 -0.170 -0.531 5.649 1.00 0.00 N ATOM 140 CA ILE A 9 -0.676 -1.685 6.454 1.00 0.00 C ATOM 141 C ILE A 9 0.296 -2.901 6.285 1.00 0.00 C ATOM 142 O ILE A 9 0.808 -3.205 5.202 1.00 0.00 O ATOM 143 CB ILE A 9 -2.167 -1.996 6.109 1.00 0.00 C ATOM 144 CG1 ILE A 9 -3.150 -0.850 6.502 1.00 0.00 C ATOM 145 CG2 ILE A 9 -2.686 -3.342 6.667 1.00 0.00 C ATOM 146 CD1 ILE A 9 -3.253 -0.482 7.979 1.00 0.00 C ATOM 0 H ILE A 9 -0.244 -0.664 4.640 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.681 -1.435 7.515 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.153 -2.079 5.022 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.859 0.045 5.952 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.145 -1.128 6.155 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.729 -3.477 6.380 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -2.089 -4.159 6.260 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.606 -3.340 7.754 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.972 0.328 8.103 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.583 -1.351 8.548 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.277 -0.160 8.343 1.00 0.00 H new ATOM 158 N THR A 10 0.504 -3.598 7.409 1.00 0.00 N ATOM 159 CA THR A 10 1.402 -4.778 7.511 1.00 0.00 C ATOM 160 C THR A 10 0.861 -6.051 6.793 1.00 0.00 C ATOM 161 O THR A 10 -0.334 -6.189 6.511 1.00 0.00 O ATOM 162 CB THR A 10 1.647 -4.953 9.041 1.00 0.00 C ATOM 163 OG1 THR A 10 2.327 -3.809 9.555 1.00 0.00 O ATOM 164 CG2 THR A 10 2.495 -6.131 9.490 1.00 0.00 C ATOM 0 H THR A 10 0.051 -3.363 8.292 1.00 0.00 H new ATOM 0 HA THR A 10 2.339 -4.618 6.978 1.00 0.00 H new ATOM 0 HB THR A 10 0.636 -5.113 9.416 1.00 0.00 H new ATOM 0 HG1 THR A 10 2.477 -3.922 10.517 1.00 0.00 H new ATOM 0 HG21 THR A 10 2.579 -6.125 10.577 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.026 -7.061 9.167 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.489 -6.053 9.048 1.00 0.00 H new ATOM 172 N ALA A 11 1.785 -6.976 6.486 1.00 0.00 N ATOM 173 CA ALA A 11 1.512 -8.169 5.665 1.00 0.00 C ATOM 174 C ALA A 11 0.474 -9.179 6.226 1.00 0.00 C ATOM 175 O ALA A 11 0.719 -9.895 7.200 1.00 0.00 O ATOM 176 CB ALA A 11 2.883 -8.821 5.403 1.00 0.00 C ATOM 0 H ALA A 11 2.753 -6.917 6.804 1.00 0.00 H new ATOM 0 HA ALA A 11 1.015 -7.846 4.750 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.750 -9.716 4.796 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.526 -8.117 4.875 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.344 -9.092 6.353 1.00 0.00 H new ATOM 382 N SER A 24 1.570 -15.200 1.647 1.00 0.00 N ATOM 383 CA SER A 24 2.346 -14.359 0.703 1.00 0.00 C ATOM 384 C SER A 24 2.764 -12.990 1.316 1.00 0.00 C ATOM 385 O SER A 24 2.305 -12.586 2.391 1.00 0.00 O ATOM 386 CB SER A 24 1.535 -14.229 -0.604 1.00 0.00 C ATOM 387 OG SER A 24 2.413 -14.288 -1.724 1.00 0.00 O ATOM 0 HA SER A 24 3.297 -14.842 0.479 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.797 -15.029 -0.666 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.986 -13.288 -0.610 1.00 0.00 H new ATOM 0 HG SER A 24 1.904 -14.527 -2.527 1.00 0.00 H new ATOM 393 N LYS A 25 3.670 -12.274 0.633 1.00 0.00 N ATOM 394 CA LYS A 25 4.148 -10.942 1.090 1.00 0.00 C ATOM 395 C LYS A 25 3.150 -9.831 0.644 1.00 0.00 C ATOM 396 O LYS A 25 3.149 -9.412 -0.518 1.00 0.00 O ATOM 397 CB LYS A 25 5.586 -10.691 0.569 1.00 0.00 C ATOM 398 CG LYS A 25 6.724 -11.216 1.468 1.00 0.00 C ATOM 399 CD LYS A 25 6.874 -12.745 1.575 1.00 0.00 C ATOM 400 CE LYS A 25 6.830 -13.256 3.027 1.00 0.00 C ATOM 401 NZ LYS A 25 6.952 -14.740 3.054 1.00 0.00 N ATOM 0 H LYS A 25 4.092 -12.588 -0.241 1.00 0.00 H new ATOM 0 HA LYS A 25 4.188 -10.917 2.179 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.682 -11.152 -0.414 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.721 -9.618 0.432 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.665 -10.807 1.099 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.575 -10.818 2.472 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.078 -13.223 1.004 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.818 -13.044 1.119 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.639 -12.807 3.603 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.896 -12.952 3.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.921 -15.073 4.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.166 -15.163 2.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.855 -15.022 2.621 1.00 0.00 H new ATOM 415 N ALA A 26 2.304 -9.378 1.580 1.00 0.00 N ATOM 416 CA ALA A 26 1.314 -8.314 1.321 1.00 0.00 C ATOM 417 C ALA A 26 1.849 -6.942 1.793 1.00 0.00 C ATOM 418 O ALA A 26 2.332 -6.796 2.920 1.00 0.00 O ATOM 419 CB ALA A 26 0.009 -8.680 2.039 1.00 0.00 C ATOM 0 H ALA A 26 2.284 -9.735 2.535 1.00 0.00 H new ATOM 0 HA ALA A 26 1.127 -8.233 0.250 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.735 -7.904 1.859 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.360 -9.633 1.659 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.194 -8.764 3.110 1.00 0.00 H new ATOM 425 N LYS A 27 1.770 -5.940 0.919 1.00 0.00 N ATOM 426 CA LYS A 27 2.179 -4.557 1.264 1.00 0.00 C ATOM 427 C LYS A 27 1.166 -3.560 0.633 1.00 0.00 C ATOM 428 O LYS A 27 0.976 -3.504 -0.590 1.00 0.00 O ATOM 429 CB LYS A 27 3.652 -4.323 0.866 1.00 0.00 C ATOM 430 CG LYS A 27 4.653 -4.760 1.965 1.00 0.00 C ATOM 431 CD LYS A 27 5.370 -6.085 1.666 1.00 0.00 C ATOM 432 CE LYS A 27 5.836 -6.837 2.926 1.00 0.00 C ATOM 433 NZ LYS A 27 6.898 -6.100 3.672 1.00 0.00 N ATOM 0 H LYS A 27 1.428 -6.048 -0.036 1.00 0.00 H new ATOM 0 HA LYS A 27 2.147 -4.389 2.340 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.866 -4.871 -0.051 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.800 -3.265 0.647 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.399 -3.976 2.095 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.120 -4.853 2.911 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.700 -6.729 1.096 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.235 -5.885 1.033 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.982 -7.001 3.583 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.212 -7.819 2.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.177 -6.648 4.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.725 -5.965 3.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.533 -5.173 3.970 1.00 0.00 H new ATOM 447 N ARG A 28 0.466 -2.832 1.514 1.00 0.00 N ATOM 448 CA ARG A 28 -0.602 -1.885 1.132 1.00 0.00 C ATOM 449 C ARG A 28 -0.072 -0.462 1.468 1.00 0.00 C ATOM 450 O ARG A 28 0.095 -0.152 2.648 1.00 0.00 O ATOM 451 CB ARG A 28 -1.854 -2.190 2.005 1.00 0.00 C ATOM 452 CG ARG A 28 -2.554 -3.527 1.713 1.00 0.00 C ATOM 453 CD ARG A 28 -3.714 -3.811 2.683 1.00 0.00 C ATOM 454 NE ARG A 28 -4.698 -4.762 2.089 1.00 0.00 N ATOM 455 CZ ARG A 28 -4.715 -6.085 2.254 1.00 0.00 C ATOM 456 NH1 ARG A 28 -3.823 -6.738 2.949 1.00 0.00 N ATOM 457 NH2 ARG A 28 -5.671 -6.772 1.692 1.00 0.00 N ATOM 0 H ARG A 28 0.623 -2.881 2.521 1.00 0.00 H new ATOM 0 HA ARG A 28 -0.866 -1.965 0.077 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.556 -2.177 3.053 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.576 -1.385 1.869 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.933 -3.519 0.691 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.826 -4.336 1.776 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -3.321 -4.224 3.612 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.215 -2.877 2.937 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.428 -4.362 1.500 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.060 -6.234 3.402 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.889 -7.752 3.039 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.385 -6.296 1.140 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.705 -7.785 1.804 1.00 0.00 H new ATOM 471 N GLU A 29 0.209 0.360 0.449 1.00 0.00 N ATOM 472 CA GLU A 29 0.794 1.704 0.661 1.00 0.00 C ATOM 473 C GLU A 29 0.176 2.708 -0.361 1.00 0.00 C ATOM 474 O GLU A 29 0.024 2.418 -1.558 1.00 0.00 O ATOM 475 CB GLU A 29 2.339 1.782 0.501 1.00 0.00 C ATOM 476 CG GLU A 29 3.184 0.927 1.448 1.00 0.00 C ATOM 477 CD GLU A 29 3.438 -0.505 1.029 1.00 0.00 C ATOM 478 OE1 GLU A 29 3.501 -0.810 -0.188 1.00 0.00 O ATOM 479 OE2 GLU A 29 3.599 -1.341 1.941 1.00 0.00 O ATOM 0 H GLU A 29 0.044 0.125 -0.530 1.00 0.00 H new ATOM 0 HA GLU A 29 0.561 1.950 1.697 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.587 1.499 -0.522 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.640 2.822 0.626 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.148 1.418 1.581 1.00 0.00 H new ATOM 0 HG3 GLU A 29 2.695 0.915 2.422 1.00 0.00 H new ATOM 486 N ALA A 30 -0.104 3.913 0.134 1.00 0.00 N ATOM 487 CA ALA A 30 -0.387 5.079 -0.716 1.00 0.00 C ATOM 488 C ALA A 30 0.893 5.881 -1.109 1.00 0.00 C ATOM 489 O ALA A 30 1.591 6.348 -0.209 1.00 0.00 O ATOM 490 CB ALA A 30 -1.357 5.944 0.096 1.00 0.00 C ATOM 0 H ALA A 30 -0.142 4.113 1.133 1.00 0.00 H new ATOM 0 HA ALA A 30 -0.810 4.761 -1.669 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -1.615 6.836 -0.475 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.262 5.375 0.308 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.885 6.238 1.034 1.00 0.00 H new ATOM 496 N PRO A 31 1.184 6.133 -2.414 1.00 0.00 N ATOM 497 CA PRO A 31 2.211 7.150 -2.820 1.00 0.00 C ATOM 498 C PRO A 31 1.550 8.525 -3.129 1.00 0.00 C ATOM 499 O PRO A 31 1.075 9.192 -2.203 1.00 0.00 O ATOM 500 CB PRO A 31 2.926 6.377 -3.953 1.00 0.00 C ATOM 501 CG PRO A 31 1.807 5.580 -4.655 1.00 0.00 C ATOM 502 CD PRO A 31 0.860 5.186 -3.507 1.00 0.00 C ATOM 0 HA PRO A 31 2.938 7.480 -2.078 1.00 0.00 H new ATOM 0 HB2 PRO A 31 3.420 7.058 -4.646 1.00 0.00 H new ATOM 0 HB3 PRO A 31 3.694 5.714 -3.555 1.00 0.00 H new ATOM 0 HG2 PRO A 31 1.296 6.184 -5.405 1.00 0.00 H new ATOM 0 HG3 PRO A 31 2.202 4.702 -5.167 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -0.184 5.270 -3.808 1.00 0.00 H new ATOM 0 HD3 PRO A 31 1.020 4.153 -3.197 1.00 0.00 H new ATOM 510 N ILE A 32 1.513 8.952 -4.396 1.00 0.00 N ATOM 511 CA ILE A 32 1.128 10.327 -4.796 1.00 0.00 C ATOM 512 C ILE A 32 -0.094 10.308 -5.765 1.00 0.00 C ATOM 513 O ILE A 32 -0.086 9.629 -6.798 1.00 0.00 O ATOM 514 CB ILE A 32 2.321 11.146 -5.443 1.00 0.00 C ATOM 515 CG1 ILE A 32 3.141 10.408 -6.520 1.00 0.00 C ATOM 516 CG2 ILE A 32 3.248 11.646 -4.318 1.00 0.00 C ATOM 517 CD1 ILE A 32 4.097 11.293 -7.320 1.00 0.00 C ATOM 0 H ILE A 32 1.750 8.353 -5.187 1.00 0.00 H new ATOM 0 HA ILE A 32 0.851 10.840 -3.875 1.00 0.00 H new ATOM 0 HB ILE A 32 1.854 11.970 -5.983 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.717 9.618 -6.039 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.452 9.924 -7.212 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.073 12.211 -4.751 1.00 0.00 H new ATOM 0 HG22 ILE A 32 2.685 12.288 -3.641 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.643 10.793 -3.766 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.629 10.685 -8.052 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.530 12.068 -7.835 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.815 11.757 -6.644 1.00 0.00 H new ATOM 529 N LYS A 33 -1.098 11.148 -5.468 1.00 0.00 N ATOM 530 CA LYS A 33 -2.219 11.443 -6.418 1.00 0.00 C ATOM 531 C LYS A 33 -1.833 12.143 -7.770 1.00 0.00 C ATOM 532 O LYS A 33 -2.547 11.987 -8.760 1.00 0.00 O ATOM 533 CB LYS A 33 -3.259 12.257 -5.607 1.00 0.00 C ATOM 534 CG LYS A 33 -4.581 12.614 -6.298 1.00 0.00 C ATOM 535 CD LYS A 33 -5.501 11.462 -6.720 1.00 0.00 C ATOM 536 CE LYS A 33 -6.025 10.603 -5.563 1.00 0.00 C ATOM 537 NZ LYS A 33 -7.377 10.086 -5.908 1.00 0.00 N ATOM 0 H LYS A 33 -1.170 11.643 -4.579 1.00 0.00 H new ATOM 0 HA LYS A 33 -2.614 10.494 -6.781 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.494 11.695 -4.703 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -2.785 13.186 -5.290 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -5.144 13.264 -5.628 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.347 13.199 -7.188 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -6.352 11.875 -7.262 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.961 10.820 -7.416 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -5.344 9.774 -5.373 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -6.071 11.194 -4.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -7.700 9.435 -5.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -8.043 10.881 -5.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -7.334 9.580 -6.816 1.00 0.00 H new ATOM 551 N TYR A 34 -0.721 12.888 -7.790 1.00 0.00 N ATOM 552 CA TYR A 34 -0.150 13.491 -9.024 1.00 0.00 C ATOM 553 C TYR A 34 0.324 12.481 -10.126 1.00 0.00 C ATOM 554 O TYR A 34 0.046 12.712 -11.302 1.00 0.00 O ATOM 555 CB TYR A 34 0.994 14.419 -8.540 1.00 0.00 C ATOM 556 CG TYR A 34 1.461 15.468 -9.553 1.00 0.00 C ATOM 557 CD1 TYR A 34 0.723 16.645 -9.737 1.00 0.00 C ATOM 558 CD2 TYR A 34 2.651 15.296 -10.277 1.00 0.00 C ATOM 559 CE1 TYR A 34 1.163 17.629 -10.623 1.00 0.00 C ATOM 560 CE2 TYR A 34 3.094 16.287 -11.158 1.00 0.00 C ATOM 561 CZ TYR A 34 2.355 17.457 -11.323 1.00 0.00 C ATOM 562 OH TYR A 34 2.803 18.444 -12.148 1.00 0.00 O ATOM 0 H TYR A 34 -0.181 13.097 -6.950 1.00 0.00 H new ATOM 0 HA TYR A 34 -0.937 14.032 -9.550 1.00 0.00 H new ATOM 0 HB2 TYR A 34 0.665 14.932 -7.636 1.00 0.00 H new ATOM 0 HB3 TYR A 34 1.848 13.801 -8.263 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -0.195 16.792 -9.188 1.00 0.00 H new ATOM 0 HD2 TYR A 34 3.228 14.392 -10.153 1.00 0.00 H new ATOM 0 HE1 TYR A 34 0.578 18.526 -10.766 1.00 0.00 H new ATOM 0 HE2 TYR A 34 4.010 16.146 -11.712 1.00 0.00 H new ATOM 0 HH TYR A 34 3.648 18.167 -12.560 1.00 0.00 H new ATOM 572 N TRP A 35 1.020 11.395 -9.746 1.00 0.00 N ATOM 573 CA TRP A 35 1.368 10.290 -10.686 1.00 0.00 C ATOM 574 C TRP A 35 0.217 9.257 -10.909 1.00 0.00 C ATOM 575 O TRP A 35 -0.002 8.862 -12.056 1.00 0.00 O ATOM 576 CB TRP A 35 2.657 9.629 -10.152 1.00 0.00 C ATOM 577 CG TRP A 35 3.467 8.782 -11.172 1.00 0.00 C ATOM 578 CD1 TRP A 35 3.349 7.388 -11.403 1.00 0.00 C ATOM 579 CD2 TRP A 35 4.556 9.182 -11.953 1.00 0.00 C ATOM 580 NE1 TRP A 35 4.320 6.915 -12.302 1.00 0.00 N ATOM 581 CE2 TRP A 35 5.058 8.035 -12.627 1.00 0.00 C ATOM 582 CE3 TRP A 35 5.200 10.450 -12.121 1.00 0.00 C ATOM 583 CZ2 TRP A 35 6.201 8.149 -13.470 1.00 0.00 C ATOM 584 CZ3 TRP A 35 6.311 10.532 -12.956 1.00 0.00 C ATOM 585 CH2 TRP A 35 6.805 9.395 -13.623 1.00 0.00 C ATOM 0 H TRP A 35 1.358 11.250 -8.795 1.00 0.00 H new ATOM 0 HA TRP A 35 1.529 10.706 -11.681 1.00 0.00 H new ATOM 0 HB2 TRP A 35 3.308 10.412 -9.764 1.00 0.00 H new ATOM 0 HB3 TRP A 35 2.391 8.989 -9.311 1.00 0.00 H new ATOM 0 HD1 TRP A 35 2.600 6.762 -10.941 1.00 0.00 H new ATOM 0 HE1 TRP A 35 4.450 5.961 -12.638 1.00 0.00 H new ATOM 0 HE3 TRP A 35 4.831 11.326 -11.609 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 6.593 7.283 -13.982 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 6.802 11.484 -13.094 1.00 0.00 H new ATOM 0 HH2 TRP A 35 7.668 9.490 -14.265 1.00 0.00 H new ATOM 596 N LEU A 36 -0.477 8.798 -9.849 1.00 0.00 N ATOM 597 CA LEU A 36 -1.531 7.762 -9.962 1.00 0.00 C ATOM 598 C LEU A 36 -2.922 8.346 -9.539 1.00 0.00 C ATOM 599 O LEU A 36 -2.988 8.954 -8.467 1.00 0.00 O ATOM 600 CB LEU A 36 -1.203 6.556 -9.032 1.00 0.00 C ATOM 601 CG LEU A 36 0.148 5.838 -9.258 1.00 0.00 C ATOM 602 CD1 LEU A 36 0.327 4.756 -8.181 1.00 0.00 C ATOM 603 CD2 LEU A 36 0.262 5.207 -10.649 1.00 0.00 C ATOM 0 H LEU A 36 -0.327 9.130 -8.896 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.568 7.434 -11.001 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.231 6.907 -8.000 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -1.999 5.820 -9.140 1.00 0.00 H new ATOM 0 HG LEU A 36 0.935 6.589 -9.187 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.278 4.245 -8.333 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.318 5.220 -7.195 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.488 4.035 -8.250 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.231 4.718 -10.748 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.531 4.471 -10.781 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.167 5.982 -11.409 1.00 0.00 H new ATOM 615 N PRO A 37 -4.068 8.132 -10.243 1.00 0.00 N ATOM 616 CA PRO A 37 -5.407 8.637 -9.760 1.00 0.00 C ATOM 617 C PRO A 37 -6.033 8.010 -8.468 1.00 0.00 C ATOM 618 O PRO A 37 -7.119 8.417 -8.048 1.00 0.00 O ATOM 619 CB PRO A 37 -6.283 8.450 -11.024 1.00 0.00 C ATOM 620 CG PRO A 37 -5.655 7.249 -11.765 1.00 0.00 C ATOM 621 CD PRO A 37 -4.144 7.427 -11.538 1.00 0.00 C ATOM 0 HA PRO A 37 -5.313 9.658 -9.389 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -7.322 8.252 -10.760 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.277 9.345 -11.646 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -6.011 6.300 -11.363 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -5.904 7.259 -12.826 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.628 6.467 -11.503 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -3.684 8.007 -12.338 1.00 0.00 H new ATOM 629 N HIS A 38 -5.337 7.074 -7.814 1.00 0.00 N ATOM 630 CA HIS A 38 -5.728 6.464 -6.529 1.00 0.00 C ATOM 631 C HIS A 38 -4.437 6.215 -5.689 1.00 0.00 C ATOM 632 O HIS A 38 -3.616 5.366 -6.055 1.00 0.00 O ATOM 633 CB HIS A 38 -6.435 5.139 -6.899 1.00 0.00 C ATOM 634 CG HIS A 38 -7.148 4.438 -5.743 1.00 0.00 C ATOM 635 ND1 HIS A 38 -6.582 3.409 -5.005 1.00 0.00 N ATOM 636 CD2 HIS A 38 -8.471 4.670 -5.302 1.00 0.00 C ATOM 637 CE1 HIS A 38 -7.623 3.077 -4.182 1.00 0.00 C ATOM 638 NE2 HIS A 38 -8.792 3.790 -4.281 1.00 0.00 N ATOM 0 H HIS A 38 -4.456 6.705 -8.172 1.00 0.00 H new ATOM 0 HA HIS A 38 -6.390 7.092 -5.933 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -7.163 5.341 -7.685 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -5.696 4.456 -7.317 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -9.134 5.423 -5.702 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -7.527 2.271 -3.469 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -9.658 3.697 -3.750 1.00 0.00 H new ATOM 647 N SER A 39 -4.275 6.904 -4.548 1.00 0.00 N ATOM 648 CA SER A 39 -3.165 6.599 -3.610 1.00 0.00 C ATOM 649 C SER A 39 -3.569 5.477 -2.609 1.00 0.00 C ATOM 650 O SER A 39 -4.269 5.734 -1.623 1.00 0.00 O ATOM 651 CB SER A 39 -2.702 7.881 -2.881 1.00 0.00 C ATOM 652 OG SER A 39 -3.646 8.345 -1.914 1.00 0.00 O ATOM 0 H SER A 39 -4.884 7.666 -4.249 1.00 0.00 H new ATOM 0 HA SER A 39 -2.320 6.224 -4.187 1.00 0.00 H new ATOM 0 HB2 SER A 39 -1.750 7.688 -2.387 1.00 0.00 H new ATOM 0 HB3 SER A 39 -2.527 8.667 -3.616 1.00 0.00 H new ATOM 0 HG SER A 39 -4.121 7.580 -1.527 1.00 0.00 H new ATOM 658 N GLY A 40 -3.108 4.259 -2.895 1.00 0.00 N ATOM 659 CA GLY A 40 -3.377 3.066 -2.074 1.00 0.00 C ATOM 660 C GLY A 40 -3.431 1.825 -2.970 1.00 0.00 C ATOM 661 O GLY A 40 -4.504 1.487 -3.480 1.00 0.00 O ATOM 0 H GLY A 40 -2.530 4.065 -3.712 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.599 2.948 -1.320 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -4.321 3.184 -1.542 1.00 0.00 H new ATOM 665 N ALA A 41 -2.269 1.192 -3.179 1.00 0.00 N ATOM 666 CA ALA A 41 -2.144 0.015 -4.068 1.00 0.00 C ATOM 667 C ALA A 41 -1.699 -1.233 -3.260 1.00 0.00 C ATOM 668 O ALA A 41 -0.575 -1.295 -2.747 1.00 0.00 O ATOM 669 CB ALA A 41 -1.155 0.370 -5.188 1.00 0.00 C ATOM 0 H ALA A 41 -1.391 1.474 -2.743 1.00 0.00 H new ATOM 0 HA ALA A 41 -3.106 -0.238 -4.514 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -1.044 -0.482 -5.859 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -1.531 1.226 -5.748 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -0.187 0.618 -4.753 1.00 0.00 H new ATOM 675 N THR A 42 -2.595 -2.224 -3.166 1.00 0.00 N ATOM 676 CA THR A 42 -2.320 -3.514 -2.478 1.00 0.00 C ATOM 677 C THR A 42 -1.568 -4.516 -3.388 1.00 0.00 C ATOM 678 O THR A 42 -2.162 -5.070 -4.318 1.00 0.00 O ATOM 679 CB THR A 42 -3.646 -4.079 -1.882 1.00 0.00 C ATOM 680 OG1 THR A 42 -3.372 -5.255 -1.120 1.00 0.00 O ATOM 681 CG2 THR A 42 -4.786 -4.444 -2.827 1.00 0.00 C ATOM 0 H THR A 42 -3.533 -2.164 -3.561 1.00 0.00 H new ATOM 0 HA THR A 42 -1.637 -3.337 -1.647 1.00 0.00 H new ATOM 0 HB THR A 42 -4.006 -3.223 -1.310 1.00 0.00 H new ATOM 0 HG1 THR A 42 -4.208 -5.605 -0.746 1.00 0.00 H new ATOM 0 HG21 THR A 42 -5.631 -4.820 -2.250 1.00 0.00 H new ATOM 0 HG22 THR A 42 -5.093 -3.560 -3.385 1.00 0.00 H new ATOM 0 HG23 THR A 42 -4.450 -5.213 -3.522 1.00 0.00 H new ATOM 689 N TRP A 43 -0.278 -4.780 -3.113 1.00 0.00 N ATOM 690 CA TRP A 43 0.442 -5.894 -3.788 1.00 0.00 C ATOM 691 C TRP A 43 0.518 -7.114 -2.822 1.00 0.00 C ATOM 692 O TRP A 43 1.272 -7.081 -1.847 1.00 0.00 O ATOM 693 CB TRP A 43 1.828 -5.422 -4.282 1.00 0.00 C ATOM 694 CG TRP A 43 2.416 -6.336 -5.436 1.00 0.00 C ATOM 695 CD1 TRP A 43 2.438 -7.763 -5.493 1.00 0.00 C ATOM 696 CD2 TRP A 43 3.026 -5.944 -6.637 1.00 0.00 C ATOM 697 NE1 TRP A 43 2.989 -8.250 -6.684 1.00 0.00 N ATOM 698 CE2 TRP A 43 3.379 -7.118 -7.360 1.00 0.00 C ATOM 699 CE3 TRP A 43 3.343 -4.659 -7.178 1.00 0.00 C ATOM 700 CZ2 TRP A 43 4.090 -7.016 -8.588 1.00 0.00 C ATOM 701 CZ3 TRP A 43 4.049 -4.587 -8.376 1.00 0.00 C ATOM 702 CH2 TRP A 43 4.427 -5.754 -9.068 1.00 0.00 C ATOM 0 H TRP A 43 0.284 -4.254 -2.444 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.103 -6.213 -4.677 1.00 0.00 H new ATOM 0 HB2 TRP A 43 1.750 -4.396 -4.642 1.00 0.00 H new ATOM 0 HB3 TRP A 43 2.523 -5.413 -3.443 1.00 0.00 H new ATOM 0 HD1 TRP A 43 2.069 -8.398 -4.702 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.080 -9.221 -6.982 1.00 0.00 H new ATOM 0 HE3 TRP A 43 3.040 -3.758 -6.665 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.364 -7.904 -9.139 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 4.311 -3.621 -8.781 1.00 0.00 H new ATOM 0 HH2 TRP A 43 4.988 -5.668 -9.987 1.00 0.00 H new ATOM 713 N SER A 44 -0.244 -8.179 -3.124 1.00 0.00 N ATOM 714 CA SER A 44 -0.193 -9.458 -2.363 1.00 0.00 C ATOM 715 C SER A 44 0.583 -10.554 -3.156 1.00 0.00 C ATOM 716 O SER A 44 -0.006 -11.316 -3.927 1.00 0.00 O ATOM 717 CB SER A 44 -1.634 -9.899 -2.001 1.00 0.00 C ATOM 718 OG SER A 44 -2.232 -8.998 -1.068 1.00 0.00 O ATOM 0 H SER A 44 -0.911 -8.187 -3.895 1.00 0.00 H new ATOM 0 HA SER A 44 0.358 -9.306 -1.435 1.00 0.00 H new ATOM 0 HB2 SER A 44 -2.241 -9.945 -2.905 1.00 0.00 H new ATOM 0 HB3 SER A 44 -1.614 -10.904 -1.579 1.00 0.00 H new ATOM 0 HG SER A 44 -3.141 -9.299 -0.859 1.00 0.00 H new ATOM 724 N GLY A 45 1.912 -10.611 -2.969 1.00 0.00 N ATOM 725 CA GLY A 45 2.775 -11.559 -3.710 1.00 0.00 C ATOM 726 C GLY A 45 4.265 -11.200 -3.656 1.00 0.00 C ATOM 727 O GLY A 45 4.988 -11.654 -2.768 1.00 0.00 O ATOM 0 H GLY A 45 2.416 -10.014 -2.313 1.00 0.00 H new ATOM 0 HA2 GLY A 45 2.636 -12.560 -3.302 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.455 -11.592 -4.751 1.00 0.00 H new ATOM 731 N ARG A 46 4.708 -10.384 -4.619 1.00 0.00 N ATOM 732 CA ARG A 46 6.089 -9.814 -4.641 1.00 0.00 C ATOM 733 C ARG A 46 6.229 -8.642 -3.638 1.00 0.00 C ATOM 734 O ARG A 46 5.308 -7.838 -3.452 1.00 0.00 O ATOM 735 CB ARG A 46 6.363 -9.456 -6.122 1.00 0.00 C ATOM 736 CG ARG A 46 7.622 -8.660 -6.509 1.00 0.00 C ATOM 737 CD ARG A 46 7.437 -7.132 -6.453 1.00 0.00 C ATOM 738 NE ARG A 46 8.520 -6.450 -7.209 1.00 0.00 N ATOM 739 CZ ARG A 46 9.606 -5.886 -6.688 1.00 0.00 C ATOM 740 NH1 ARG A 46 9.866 -5.838 -5.408 1.00 0.00 N ATOM 741 NH2 ARG A 46 10.465 -5.347 -7.501 1.00 0.00 N ATOM 0 H ARG A 46 4.133 -10.092 -5.409 1.00 0.00 H new ATOM 0 HA ARG A 46 6.850 -10.516 -4.300 1.00 0.00 H new ATOM 0 HB2 ARG A 46 6.389 -10.392 -6.681 1.00 0.00 H new ATOM 0 HB3 ARG A 46 5.502 -8.893 -6.482 1.00 0.00 H new ATOM 0 HG2 ARG A 46 8.437 -8.942 -5.843 1.00 0.00 H new ATOM 0 HG3 ARG A 46 7.923 -8.943 -7.518 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.467 -6.861 -6.871 1.00 0.00 H new ATOM 0 HD3 ARG A 46 7.442 -6.797 -5.416 1.00 0.00 H new ATOM 0 HE ARG A 46 8.421 -6.411 -8.223 1.00 0.00 H new ATOM 0 HH11 ARG A 46 9.215 -6.250 -4.740 1.00 0.00 H new ATOM 0 HH12 ARG A 46 10.720 -5.389 -5.078 1.00 0.00 H new ATOM 0 HH21 ARG A 46 10.296 -5.365 -8.507 1.00 0.00 H new ATOM 0 HH22 ARG A 46 11.308 -4.906 -7.133 1.00 0.00 H new ATOM 755 N GLY A 47 7.417 -8.524 -3.019 1.00 0.00 N ATOM 756 CA GLY A 47 7.677 -7.493 -1.984 1.00 0.00 C ATOM 757 C GLY A 47 7.858 -6.054 -2.496 1.00 0.00 C ATOM 758 O GLY A 47 8.972 -5.535 -2.535 1.00 0.00 O ATOM 0 H GLY A 47 8.216 -9.127 -3.214 1.00 0.00 H new ATOM 0 HA2 GLY A 47 6.850 -7.503 -1.274 1.00 0.00 H new ATOM 0 HA3 GLY A 47 8.574 -7.777 -1.434 1.00 0.00 H new ATOM 762 N LYS A 48 6.744 -5.430 -2.877 1.00 0.00 N ATOM 763 CA LYS A 48 6.689 -4.002 -3.280 1.00 0.00 C ATOM 764 C LYS A 48 6.528 -3.098 -2.031 1.00 0.00 C ATOM 765 O LYS A 48 5.567 -3.245 -1.275 1.00 0.00 O ATOM 766 CB LYS A 48 5.550 -3.889 -4.332 1.00 0.00 C ATOM 767 CG LYS A 48 4.979 -2.489 -4.667 1.00 0.00 C ATOM 768 CD LYS A 48 3.914 -2.037 -3.646 1.00 0.00 C ATOM 769 CE LYS A 48 2.861 -1.063 -4.170 1.00 0.00 C ATOM 770 NZ LYS A 48 2.089 -0.563 -2.993 1.00 0.00 N ATOM 0 H LYS A 48 5.838 -5.896 -2.919 1.00 0.00 H new ATOM 0 HA LYS A 48 7.611 -3.649 -3.742 1.00 0.00 H new ATOM 0 HB2 LYS A 48 5.914 -4.328 -5.261 1.00 0.00 H new ATOM 0 HB3 LYS A 48 4.722 -4.510 -3.990 1.00 0.00 H new ATOM 0 HG2 LYS A 48 5.791 -1.762 -4.689 1.00 0.00 H new ATOM 0 HG3 LYS A 48 4.540 -2.506 -5.665 1.00 0.00 H new ATOM 0 HD2 LYS A 48 3.405 -2.922 -3.265 1.00 0.00 H new ATOM 0 HD3 LYS A 48 4.422 -1.573 -2.801 1.00 0.00 H new ATOM 0 HE2 LYS A 48 3.333 -0.235 -4.699 1.00 0.00 H new ATOM 0 HE3 LYS A 48 2.199 -1.559 -4.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 1.197 -1.092 -2.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 2.650 -0.697 -2.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 1.882 0.448 -3.118 1.00 0.00 H new ATOM 784 N ILE A 49 7.435 -2.131 -1.860 1.00 0.00 N ATOM 785 CA ILE A 49 7.256 -1.015 -0.890 1.00 0.00 C ATOM 786 C ILE A 49 7.687 0.279 -1.674 1.00 0.00 C ATOM 787 O ILE A 49 8.862 0.344 -2.065 1.00 0.00 O ATOM 788 CB ILE A 49 8.113 -1.175 0.421 1.00 0.00 C ATOM 789 CG1 ILE A 49 7.851 -2.496 1.198 1.00 0.00 C ATOM 790 CG2 ILE A 49 7.795 -0.012 1.409 1.00 0.00 C ATOM 791 CD1 ILE A 49 8.749 -3.665 0.790 1.00 0.00 C ATOM 0 H ILE A 49 8.312 -2.088 -2.380 1.00 0.00 H new ATOM 0 HA ILE A 49 6.224 -0.984 -0.541 1.00 0.00 H new ATOM 0 HB ILE A 49 9.149 -1.173 0.081 1.00 0.00 H new ATOM 0 HG12 ILE A 49 7.984 -2.308 2.263 1.00 0.00 H new ATOM 0 HG13 ILE A 49 6.811 -2.787 1.053 1.00 0.00 H new ATOM 0 HG21 ILE A 49 8.392 -0.130 2.314 1.00 0.00 H new ATOM 0 HG22 ILE A 49 8.034 0.941 0.938 1.00 0.00 H new ATOM 0 HG23 ILE A 49 6.736 -0.033 1.667 1.00 0.00 H new ATOM 0 HD11 ILE A 49 8.495 -4.543 1.384 1.00 0.00 H new ATOM 0 HD12 ILE A 49 8.600 -3.886 -0.267 1.00 0.00 H new ATOM 0 HD13 ILE A 49 9.792 -3.400 0.962 1.00 0.00 H new ATOM 803 N PRO A 50 6.861 1.340 -1.888 1.00 0.00 N ATOM 804 CA PRO A 50 7.332 2.600 -2.564 1.00 0.00 C ATOM 805 C PRO A 50 8.169 3.575 -1.685 1.00 0.00 C ATOM 806 O PRO A 50 7.980 4.791 -1.719 1.00 0.00 O ATOM 807 CB PRO A 50 5.975 3.185 -3.043 1.00 0.00 C ATOM 808 CG PRO A 50 4.986 2.809 -1.914 1.00 0.00 C ATOM 809 CD PRO A 50 5.453 1.412 -1.460 1.00 0.00 C ATOM 0 HA PRO A 50 8.059 2.414 -3.354 1.00 0.00 H new ATOM 0 HB2 PRO A 50 6.032 4.265 -3.180 1.00 0.00 H new ATOM 0 HB3 PRO A 50 5.671 2.758 -3.999 1.00 0.00 H new ATOM 0 HG2 PRO A 50 5.023 3.528 -1.095 1.00 0.00 H new ATOM 0 HG3 PRO A 50 3.958 2.789 -2.275 1.00 0.00 H new ATOM 0 HD2 PRO A 50 5.359 1.293 -0.381 1.00 0.00 H new ATOM 0 HD3 PRO A 50 4.857 0.624 -1.921 1.00 0.00 H new ATOM 817 N LYS A 51 9.158 3.027 -0.970 1.00 0.00 N ATOM 818 CA LYS A 51 10.124 3.805 -0.167 1.00 0.00 C ATOM 819 C LYS A 51 11.184 4.563 -1.020 1.00 0.00 C ATOM 820 O LYS A 51 11.248 5.774 -0.807 1.00 0.00 O ATOM 821 CB LYS A 51 10.720 2.928 0.958 1.00 0.00 C ATOM 822 CG LYS A 51 10.784 3.607 2.341 1.00 0.00 C ATOM 823 CD LYS A 51 9.510 3.512 3.203 1.00 0.00 C ATOM 824 CE LYS A 51 8.328 4.385 2.764 1.00 0.00 C ATOM 825 NZ LYS A 51 7.267 4.355 3.808 1.00 0.00 N ATOM 0 H LYS A 51 9.317 2.020 -0.928 1.00 0.00 H new ATOM 0 HA LYS A 51 9.575 4.613 0.317 1.00 0.00 H new ATOM 0 HB2 LYS A 51 10.127 2.018 1.043 1.00 0.00 H new ATOM 0 HB3 LYS A 51 11.727 2.627 0.670 1.00 0.00 H new ATOM 0 HG2 LYS A 51 11.610 3.168 2.901 1.00 0.00 H new ATOM 0 HG3 LYS A 51 11.022 4.661 2.195 1.00 0.00 H new ATOM 0 HD2 LYS A 51 9.182 2.473 3.216 1.00 0.00 H new ATOM 0 HD3 LYS A 51 9.769 3.777 4.228 1.00 0.00 H new ATOM 0 HE2 LYS A 51 8.661 5.410 2.600 1.00 0.00 H new ATOM 0 HE3 LYS A 51 7.929 4.024 1.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 6.813 5.289 3.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 6.554 3.640 3.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 7.691 4.115 4.727 1.00 0.00 H new ATOM 839 N PRO A 52 11.963 4.017 -2.003 1.00 0.00 N ATOM 840 CA PRO A 52 12.734 4.879 -2.962 1.00 0.00 C ATOM 841 C PRO A 52 11.915 5.781 -3.933 1.00 0.00 C ATOM 842 O PRO A 52 12.431 6.827 -4.331 1.00 0.00 O ATOM 843 CB PRO A 52 13.631 3.843 -3.683 1.00 0.00 C ATOM 844 CG PRO A 52 12.799 2.542 -3.676 1.00 0.00 C ATOM 845 CD PRO A 52 12.061 2.575 -2.324 1.00 0.00 C ATOM 0 HA PRO A 52 13.276 5.662 -2.431 1.00 0.00 H new ATOM 0 HB2 PRO A 52 13.865 4.159 -4.700 1.00 0.00 H new ATOM 0 HB3 PRO A 52 14.580 3.710 -3.164 1.00 0.00 H new ATOM 0 HG2 PRO A 52 12.099 2.512 -4.511 1.00 0.00 H new ATOM 0 HG3 PRO A 52 13.436 1.661 -3.761 1.00 0.00 H new ATOM 0 HD2 PRO A 52 11.076 2.115 -2.396 1.00 0.00 H new ATOM 0 HD3 PRO A 52 12.611 2.032 -1.556 1.00 0.00 H new ATOM 853 N PHE A 53 10.655 5.427 -4.267 1.00 0.00 N ATOM 854 CA PHE A 53 9.742 6.339 -5.002 1.00 0.00 C ATOM 855 C PHE A 53 9.252 7.527 -4.138 1.00 0.00 C ATOM 856 O PHE A 53 9.596 8.655 -4.482 1.00 0.00 O ATOM 857 CB PHE A 53 8.619 5.501 -5.648 1.00 0.00 C ATOM 858 CG PHE A 53 7.643 6.320 -6.518 1.00 0.00 C ATOM 859 CD1 PHE A 53 8.022 6.804 -7.780 1.00 0.00 C ATOM 860 CD2 PHE A 53 6.359 6.628 -6.038 1.00 0.00 C ATOM 861 CE1 PHE A 53 7.126 7.532 -8.567 1.00 0.00 C ATOM 862 CE2 PHE A 53 5.465 7.359 -6.823 1.00 0.00 C ATOM 863 CZ PHE A 53 5.843 7.797 -8.089 1.00 0.00 C ATOM 0 H PHE A 53 10.245 4.521 -4.042 1.00 0.00 H new ATOM 0 HA PHE A 53 10.287 6.834 -5.806 1.00 0.00 H new ATOM 0 HB2 PHE A 53 9.070 4.721 -6.262 1.00 0.00 H new ATOM 0 HB3 PHE A 53 8.055 5.001 -4.861 1.00 0.00 H new ATOM 0 HD1 PHE A 53 9.019 6.611 -8.147 1.00 0.00 H new ATOM 0 HD2 PHE A 53 6.061 6.297 -5.054 1.00 0.00 H new ATOM 0 HE1 PHE A 53 7.426 7.888 -9.542 1.00 0.00 H new ATOM 0 HE2 PHE A 53 4.478 7.585 -6.447 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.141 8.343 -8.702 1.00 0.00 H new ATOM 873 N GLU A 54 8.509 7.310 -3.037 1.00 0.00 N ATOM 874 CA GLU A 54 8.085 8.421 -2.129 1.00 0.00 C ATOM 875 C GLU A 54 9.241 9.253 -1.457 1.00 0.00 C ATOM 876 O GLU A 54 9.039 10.441 -1.191 1.00 0.00 O ATOM 877 CB GLU A 54 7.068 7.857 -1.093 1.00 0.00 C ATOM 878 CG GLU A 54 6.292 8.948 -0.328 1.00 0.00 C ATOM 879 CD GLU A 54 5.268 8.462 0.687 1.00 0.00 C ATOM 880 OE1 GLU A 54 5.599 7.594 1.523 1.00 0.00 O ATOM 881 OE2 GLU A 54 4.141 9.016 0.696 1.00 0.00 O ATOM 0 H GLU A 54 8.186 6.387 -2.746 1.00 0.00 H new ATOM 0 HA GLU A 54 7.610 9.172 -2.761 1.00 0.00 H new ATOM 0 HB2 GLU A 54 6.357 7.212 -1.609 1.00 0.00 H new ATOM 0 HB3 GLU A 54 7.602 7.233 -0.376 1.00 0.00 H new ATOM 0 HG2 GLU A 54 7.013 9.581 0.190 1.00 0.00 H new ATOM 0 HG3 GLU A 54 5.780 9.577 -1.056 1.00 0.00 H new ATOM 888 N ALA A 55 10.430 8.658 -1.247 1.00 0.00 N ATOM 889 CA ALA A 55 11.658 9.399 -0.900 1.00 0.00 C ATOM 890 C ALA A 55 12.217 10.297 -2.032 1.00 0.00 C ATOM 891 O ALA A 55 12.380 11.486 -1.776 1.00 0.00 O ATOM 892 CB ALA A 55 12.715 8.395 -0.428 1.00 0.00 C ATOM 0 H ALA A 55 10.567 7.649 -1.313 1.00 0.00 H new ATOM 0 HA ALA A 55 11.394 10.097 -0.105 1.00 0.00 H new ATOM 0 HB1 ALA A 55 13.630 8.926 -0.167 1.00 0.00 H new ATOM 0 HB2 ALA A 55 12.344 7.860 0.446 1.00 0.00 H new ATOM 0 HB3 ALA A 55 12.923 7.684 -1.227 1.00 0.00 H new ATOM 898 N TRP A 56 12.467 9.804 -3.265 1.00 0.00 N ATOM 899 CA TRP A 56 12.859 10.699 -4.401 1.00 0.00 C ATOM 900 C TRP A 56 11.747 11.708 -4.853 1.00 0.00 C ATOM 901 O TRP A 56 12.054 12.876 -5.102 1.00 0.00 O ATOM 902 CB TRP A 56 13.404 9.859 -5.577 1.00 0.00 C ATOM 903 CG TRP A 56 14.590 10.558 -6.338 1.00 0.00 C ATOM 904 CD1 TRP A 56 14.598 11.853 -6.937 1.00 0.00 C ATOM 905 CD2 TRP A 56 15.887 10.069 -6.554 1.00 0.00 C ATOM 906 NE1 TRP A 56 15.850 12.183 -7.481 1.00 0.00 N ATOM 907 CE2 TRP A 56 16.629 11.071 -7.242 1.00 0.00 C ATOM 908 CE3 TRP A 56 16.514 8.825 -6.216 1.00 0.00 C ATOM 909 CZ2 TRP A 56 17.990 10.838 -7.588 1.00 0.00 C ATOM 910 CZ3 TRP A 56 17.844 8.624 -6.573 1.00 0.00 C ATOM 911 CH2 TRP A 56 18.575 9.619 -7.250 1.00 0.00 C ATOM 0 H TRP A 56 12.409 8.815 -3.507 1.00 0.00 H new ATOM 0 HA TRP A 56 13.656 11.341 -4.025 1.00 0.00 H new ATOM 0 HB2 TRP A 56 13.741 8.893 -5.200 1.00 0.00 H new ATOM 0 HB3 TRP A 56 12.595 9.662 -6.280 1.00 0.00 H new ATOM 0 HD1 TRP A 56 13.738 12.506 -6.968 1.00 0.00 H new ATOM 0 HE1 TRP A 56 16.121 13.049 -7.947 1.00 0.00 H new ATOM 0 HE3 TRP A 56 15.964 8.057 -5.693 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 18.561 11.595 -8.105 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 18.324 7.688 -6.326 1.00 0.00 H new ATOM 0 HH2 TRP A 56 19.606 9.434 -7.512 1.00 0.00 H new ATOM 922 N ILE A 57 10.467 11.298 -4.841 1.00 0.00 N ATOM 923 CA ILE A 57 9.303 12.244 -4.867 1.00 0.00 C ATOM 924 C ILE A 57 9.149 13.188 -3.593 1.00 0.00 C ATOM 925 O ILE A 57 8.280 14.063 -3.595 1.00 0.00 O ATOM 926 CB ILE A 57 8.046 11.397 -5.246 1.00 0.00 C ATOM 927 CG1 ILE A 57 8.090 10.759 -6.673 1.00 0.00 C ATOM 928 CG2 ILE A 57 6.677 12.048 -5.061 1.00 0.00 C ATOM 929 CD1 ILE A 57 8.110 11.708 -7.867 1.00 0.00 C ATOM 0 H ILE A 57 10.196 10.315 -4.813 1.00 0.00 H new ATOM 0 HA ILE A 57 9.468 13.010 -5.625 1.00 0.00 H new ATOM 0 HB ILE A 57 8.134 10.621 -4.486 1.00 0.00 H new ATOM 0 HG12 ILE A 57 8.975 10.126 -6.731 1.00 0.00 H new ATOM 0 HG13 ILE A 57 7.224 10.106 -6.777 1.00 0.00 H new ATOM 0 HG21 ILE A 57 5.898 11.348 -5.362 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.540 12.315 -4.013 1.00 0.00 H new ATOM 0 HG23 ILE A 57 6.615 12.946 -5.675 1.00 0.00 H new ATOM 0 HD11 ILE A 57 8.140 11.130 -8.791 1.00 0.00 H new ATOM 0 HD12 ILE A 57 7.213 12.326 -7.855 1.00 0.00 H new ATOM 0 HD13 ILE A 57 8.991 12.347 -7.809 1.00 0.00 H new ATOM 941 N GLY A 58 10.018 13.102 -2.576 1.00 0.00 N ATOM 942 CA GLY A 58 10.170 14.143 -1.536 1.00 0.00 C ATOM 943 C GLY A 58 11.536 14.854 -1.406 1.00 0.00 C ATOM 944 O GLY A 58 11.527 15.998 -0.953 1.00 0.00 O ATOM 0 H GLY A 58 10.642 12.305 -2.446 1.00 0.00 H new ATOM 0 HA2 GLY A 58 9.413 14.907 -1.717 1.00 0.00 H new ATOM 0 HA3 GLY A 58 9.939 13.687 -0.573 1.00 0.00 H new ATOM 948 N THR A 59 12.669 14.234 -1.787 1.00 0.00 N ATOM 949 CA THR A 59 14.047 14.814 -1.628 1.00 0.00 C ATOM 950 C THR A 59 14.221 16.294 -2.126 1.00 0.00 C ATOM 951 O THR A 59 14.752 17.133 -1.398 1.00 0.00 O ATOM 952 CB THR A 59 15.094 13.879 -2.343 1.00 0.00 C ATOM 953 OG1 THR A 59 14.959 12.522 -1.945 1.00 0.00 O ATOM 954 CG2 THR A 59 16.550 14.224 -2.043 1.00 0.00 C ATOM 0 H THR A 59 12.671 13.310 -2.218 1.00 0.00 H new ATOM 0 HA THR A 59 14.220 14.860 -0.553 1.00 0.00 H new ATOM 0 HB THR A 59 14.873 14.033 -3.399 1.00 0.00 H new ATOM 0 HG1 THR A 59 14.031 12.234 -2.075 1.00 0.00 H new ATOM 0 HG21 THR A 59 17.205 13.533 -2.574 1.00 0.00 H new ATOM 0 HG22 THR A 59 16.757 15.243 -2.369 1.00 0.00 H new ATOM 0 HG23 THR A 59 16.730 14.143 -0.971 1.00 0.00 H new ATOM 962 N ALA A 60 13.746 16.561 -3.349 1.00 0.00 N ATOM 963 CA ALA A 60 13.553 17.937 -3.868 1.00 0.00 C ATOM 964 C ALA A 60 12.088 18.268 -4.305 1.00 0.00 C ATOM 965 O ALA A 60 11.664 19.416 -4.157 1.00 0.00 O ATOM 966 CB ALA A 60 14.545 18.145 -5.022 1.00 0.00 C ATOM 0 H ALA A 60 13.482 15.834 -4.014 1.00 0.00 H new ATOM 0 HA ALA A 60 13.746 18.633 -3.052 1.00 0.00 H new ATOM 0 HB1 ALA A 60 14.427 19.150 -5.426 1.00 0.00 H new ATOM 0 HB2 ALA A 60 15.563 18.019 -4.654 1.00 0.00 H new ATOM 0 HB3 ALA A 60 14.349 17.414 -5.806 1.00 0.00 H new ATOM 972 N ALA A 61 11.319 17.290 -4.811 1.00 0.00 N ATOM 973 CA ALA A 61 9.913 17.482 -5.224 1.00 0.00 C ATOM 974 C ALA A 61 8.869 17.937 -4.170 1.00 0.00 C ATOM 975 O ALA A 61 7.908 18.597 -4.566 1.00 0.00 O ATOM 976 CB ALA A 61 9.484 16.161 -5.870 1.00 0.00 C ATOM 0 H ALA A 61 11.655 16.336 -4.947 1.00 0.00 H new ATOM 0 HA ALA A 61 9.915 18.346 -5.888 1.00 0.00 H new ATOM 0 HB1 ALA A 61 8.448 16.237 -6.199 1.00 0.00 H new ATOM 0 HB2 ALA A 61 10.123 15.951 -6.728 1.00 0.00 H new ATOM 0 HB3 ALA A 61 9.576 15.354 -5.143 1.00 0.00 H new ATOM 982 N TYR A 62 9.064 17.642 -2.873 1.00 0.00 N ATOM 983 CA TYR A 62 8.189 18.148 -1.773 1.00 0.00 C ATOM 984 C TYR A 62 7.846 19.668 -1.787 1.00 0.00 C ATOM 985 O TYR A 62 6.677 19.999 -1.595 1.00 0.00 O ATOM 986 CB TYR A 62 8.810 17.735 -0.417 1.00 0.00 C ATOM 987 CG TYR A 62 7.900 17.841 0.824 1.00 0.00 C ATOM 988 CD1 TYR A 62 6.680 17.149 0.900 1.00 0.00 C ATOM 989 CD2 TYR A 62 8.315 18.588 1.937 1.00 0.00 C ATOM 990 CE1 TYR A 62 5.899 17.196 2.057 1.00 0.00 C ATOM 991 CE2 TYR A 62 7.533 18.635 3.093 1.00 0.00 C ATOM 992 CZ TYR A 62 6.329 17.941 3.156 1.00 0.00 C ATOM 993 OH TYR A 62 5.565 18.026 4.283 1.00 0.00 O ATOM 0 H TYR A 62 9.827 17.049 -2.547 1.00 0.00 H new ATOM 0 HA TYR A 62 7.219 17.680 -1.939 1.00 0.00 H new ATOM 0 HB2 TYR A 62 9.153 16.704 -0.500 1.00 0.00 H new ATOM 0 HB3 TYR A 62 9.692 18.351 -0.245 1.00 0.00 H new ATOM 0 HD1 TYR A 62 6.341 16.573 0.052 1.00 0.00 H new ATOM 0 HD2 TYR A 62 9.248 19.131 1.899 1.00 0.00 H new ATOM 0 HE1 TYR A 62 4.964 16.657 2.101 1.00 0.00 H new ATOM 0 HE2 TYR A 62 7.865 19.213 3.943 1.00 0.00 H new ATOM 0 HH TYR A 62 4.617 17.986 4.039 1.00 0.00 H new ATOM 1003 N THR A 63 8.814 20.565 -2.057 1.00 0.00 N ATOM 1004 CA THR A 63 8.511 22.020 -2.251 1.00 0.00 C ATOM 1005 C THR A 63 7.574 22.385 -3.447 1.00 0.00 C ATOM 1006 O THR A 63 6.742 23.283 -3.301 1.00 0.00 O ATOM 1007 CB THR A 63 9.805 22.867 -2.182 1.00 0.00 C ATOM 1008 OG1 THR A 63 9.455 24.235 -1.976 1.00 0.00 O ATOM 1009 CG2 THR A 63 10.747 22.811 -3.376 1.00 0.00 C ATOM 0 H THR A 63 9.801 20.326 -2.147 1.00 0.00 H new ATOM 0 HA THR A 63 7.883 22.292 -1.403 1.00 0.00 H new ATOM 0 HB THR A 63 10.360 22.417 -1.359 1.00 0.00 H new ATOM 0 HG1 THR A 63 10.270 24.778 -1.930 1.00 0.00 H new ATOM 0 HG21 THR A 63 11.609 23.451 -3.190 1.00 0.00 H new ATOM 0 HG22 THR A 63 11.083 21.785 -3.527 1.00 0.00 H new ATOM 0 HG23 THR A 63 10.225 23.157 -4.268 1.00 0.00 H new ATOM 1017 N ALA A 64 7.657 21.665 -4.582 1.00 0.00 N ATOM 1018 CA ALA A 64 6.624 21.756 -5.648 1.00 0.00 C ATOM 1019 C ALA A 64 5.284 21.016 -5.337 1.00 0.00 C ATOM 1020 O ALA A 64 4.208 21.556 -5.603 1.00 0.00 O ATOM 1021 CB ALA A 64 7.271 21.236 -6.934 1.00 0.00 C ATOM 0 H ALA A 64 8.418 21.018 -4.789 1.00 0.00 H new ATOM 0 HA ALA A 64 6.315 22.797 -5.738 1.00 0.00 H new ATOM 0 HB1 ALA A 64 6.549 21.283 -7.749 1.00 0.00 H new ATOM 0 HB2 ALA A 64 8.137 21.851 -7.180 1.00 0.00 H new ATOM 0 HB3 ALA A 64 7.589 20.203 -6.790 1.00 0.00 H new ATOM 1027 N TRP A 65 5.360 19.805 -4.768 1.00 0.00 N ATOM 1028 CA TRP A 65 4.193 19.021 -4.306 1.00 0.00 C ATOM 1029 C TRP A 65 3.274 19.694 -3.237 1.00 0.00 C ATOM 1030 O TRP A 65 2.052 19.642 -3.380 1.00 0.00 O ATOM 1031 CB TRP A 65 4.741 17.652 -3.818 1.00 0.00 C ATOM 1032 CG TRP A 65 3.834 16.481 -4.274 1.00 0.00 C ATOM 1033 CD1 TRP A 65 3.969 15.779 -5.494 1.00 0.00 C ATOM 1034 CD2 TRP A 65 2.675 15.974 -3.682 1.00 0.00 C ATOM 1035 NE1 TRP A 65 2.929 14.865 -5.688 1.00 0.00 N ATOM 1036 CE2 TRP A 65 2.134 15.004 -4.568 1.00 0.00 C ATOM 1037 CE3 TRP A 65 1.990 16.293 -2.463 1.00 0.00 C ATOM 1038 CZ2 TRP A 65 0.915 14.351 -4.246 1.00 0.00 C ATOM 1039 CZ3 TRP A 65 0.806 15.626 -2.168 1.00 0.00 C ATOM 1040 CH2 TRP A 65 0.274 14.665 -3.052 1.00 0.00 C ATOM 0 H TRP A 65 6.248 19.329 -4.610 1.00 0.00 H new ATOM 0 HA TRP A 65 3.512 18.923 -5.151 1.00 0.00 H new ATOM 0 HB2 TRP A 65 5.749 17.504 -4.204 1.00 0.00 H new ATOM 0 HB3 TRP A 65 4.814 17.655 -2.730 1.00 0.00 H new ATOM 0 HD1 TRP A 65 4.779 15.931 -6.192 1.00 0.00 H new ATOM 0 HE1 TRP A 65 2.789 14.237 -6.479 1.00 0.00 H new ATOM 0 HE3 TRP A 65 2.386 17.037 -1.787 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 0.491 13.620 -4.919 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 0.286 15.847 -1.248 1.00 0.00 H new ATOM 0 HH2 TRP A 65 -0.648 14.164 -2.797 1.00 0.00 H new ATOM 1051 N LYS A 66 3.870 20.343 -2.228 1.00 0.00 N ATOM 1052 CA LYS A 66 3.155 21.173 -1.225 1.00 0.00 C ATOM 1053 C LYS A 66 2.363 22.414 -1.756 1.00 0.00 C ATOM 1054 O LYS A 66 1.355 22.777 -1.147 1.00 0.00 O ATOM 1055 CB LYS A 66 4.191 21.625 -0.155 1.00 0.00 C ATOM 1056 CG LYS A 66 4.628 20.505 0.814 1.00 0.00 C ATOM 1057 CD LYS A 66 3.695 20.292 2.014 1.00 0.00 C ATOM 1058 CE LYS A 66 3.833 21.376 3.090 1.00 0.00 C ATOM 1059 NZ LYS A 66 3.018 20.980 4.265 1.00 0.00 N ATOM 0 H LYS A 66 4.878 20.311 -2.075 1.00 0.00 H new ATOM 0 HA LYS A 66 2.370 20.531 -0.825 1.00 0.00 H new ATOM 0 HB2 LYS A 66 5.073 22.016 -0.662 1.00 0.00 H new ATOM 0 HB3 LYS A 66 3.765 22.445 0.423 1.00 0.00 H new ATOM 0 HG2 LYS A 66 4.701 19.570 0.258 1.00 0.00 H new ATOM 0 HG3 LYS A 66 5.627 20.734 1.185 1.00 0.00 H new ATOM 0 HD2 LYS A 66 2.663 20.267 1.663 1.00 0.00 H new ATOM 0 HD3 LYS A 66 3.904 19.319 2.459 1.00 0.00 H new ATOM 0 HE2 LYS A 66 4.878 21.494 3.376 1.00 0.00 H new ATOM 0 HE3 LYS A 66 3.498 22.338 2.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 3.193 21.642 5.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 2.010 21.002 4.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 3.280 20.018 4.561 1.00 0.00 H new ATOM 1073 N ALA A 67 2.778 23.028 -2.877 1.00 0.00 N ATOM 1074 CA ALA A 67 1.895 23.927 -3.659 1.00 0.00 C ATOM 1075 C ALA A 67 0.696 23.241 -4.396 1.00 0.00 C ATOM 1076 O ALA A 67 -0.385 23.830 -4.433 1.00 0.00 O ATOM 1077 CB ALA A 67 2.784 24.705 -4.633 1.00 0.00 C ATOM 0 H ALA A 67 3.715 22.922 -3.266 1.00 0.00 H new ATOM 0 HA ALA A 67 1.392 24.584 -2.949 1.00 0.00 H new ATOM 0 HB1 ALA A 67 2.168 25.379 -5.228 1.00 0.00 H new ATOM 0 HB2 ALA A 67 3.518 25.283 -4.073 1.00 0.00 H new ATOM 0 HB3 ALA A 67 3.299 24.007 -5.293 1.00 0.00 H new ATOM 1083 N LYS A 68 0.867 22.039 -4.978 1.00 0.00 N ATOM 1084 CA LYS A 68 -0.237 21.321 -5.681 1.00 0.00 C ATOM 1085 C LYS A 68 -1.284 20.611 -4.752 1.00 0.00 C ATOM 1086 O LYS A 68 -2.485 20.725 -5.001 1.00 0.00 O ATOM 1087 CB LYS A 68 0.403 20.310 -6.671 1.00 0.00 C ATOM 1088 CG LYS A 68 1.106 20.978 -7.881 1.00 0.00 C ATOM 1089 CD LYS A 68 2.404 20.244 -8.248 1.00 0.00 C ATOM 1090 CE LYS A 68 3.268 20.939 -9.315 1.00 0.00 C ATOM 1091 NZ LYS A 68 2.661 20.903 -10.677 1.00 0.00 N ATOM 0 H LYS A 68 1.755 21.537 -4.981 1.00 0.00 H new ATOM 0 HA LYS A 68 -0.826 22.078 -6.198 1.00 0.00 H new ATOM 0 HB2 LYS A 68 1.128 19.699 -6.133 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -0.371 19.636 -7.039 1.00 0.00 H new ATOM 0 HG2 LYS A 68 0.433 20.982 -8.738 1.00 0.00 H new ATOM 0 HG3 LYS A 68 1.328 22.019 -7.646 1.00 0.00 H new ATOM 0 HD2 LYS A 68 3.001 20.120 -7.344 1.00 0.00 H new ATOM 0 HD3 LYS A 68 2.150 19.245 -8.603 1.00 0.00 H new ATOM 0 HE2 LYS A 68 3.429 21.977 -9.023 1.00 0.00 H new ATOM 0 HE3 LYS A 68 4.247 20.461 -9.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 3.133 21.601 -11.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 2.778 19.953 -11.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 1.648 21.130 -10.612 1.00 0.00 H new ATOM 1105 N HIS A 69 -0.836 19.863 -3.739 1.00 0.00 N ATOM 1106 CA HIS A 69 -1.713 19.301 -2.674 1.00 0.00 C ATOM 1107 C HIS A 69 -1.148 19.683 -1.250 1.00 0.00 C ATOM 1108 O HIS A 69 0.042 19.989 -1.151 1.00 0.00 O ATOM 1109 CB HIS A 69 -1.764 17.762 -2.847 1.00 0.00 C ATOM 1110 CG HIS A 69 -3.032 17.196 -3.508 1.00 0.00 C ATOM 1111 ND1 HIS A 69 -3.707 16.110 -2.974 1.00 0.00 N ATOM 1112 CD2 HIS A 69 -3.657 17.579 -4.725 1.00 0.00 C ATOM 1113 CE1 HIS A 69 -4.684 15.908 -3.909 1.00 0.00 C ATOM 1114 NE2 HIS A 69 -4.737 16.749 -4.988 1.00 0.00 N ATOM 0 H HIS A 69 0.148 19.622 -3.622 1.00 0.00 H new ATOM 0 HA HIS A 69 -2.719 19.713 -2.757 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -0.902 17.455 -3.440 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -1.655 17.303 -1.864 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -3.338 18.397 -5.354 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -5.397 15.104 -3.799 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -5.391 16.762 -5.771 1.00 0.00 H new ATOM 1123 N PRO A 70 -1.919 19.640 -0.127 1.00 0.00 N ATOM 1124 CA PRO A 70 -1.382 20.029 1.230 1.00 0.00 C ATOM 1125 C PRO A 70 -0.447 18.947 1.833 1.00 0.00 C ATOM 1126 O PRO A 70 0.566 18.606 1.217 1.00 0.00 O ATOM 1127 CB PRO A 70 -2.706 20.372 1.966 1.00 0.00 C ATOM 1128 CG PRO A 70 -3.735 19.374 1.384 1.00 0.00 C ATOM 1129 CD PRO A 70 -3.371 19.352 -0.113 1.00 0.00 C ATOM 0 HA PRO A 70 -0.689 20.869 1.271 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -2.604 20.254 3.045 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -3.006 21.404 1.785 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -3.644 18.387 1.838 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -4.760 19.707 1.547 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -3.591 18.385 -0.564 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -3.933 20.100 -0.672 1.00 0.00 H new ATOM 1137 N ASP A 71 -0.750 18.368 2.999 1.00 0.00 N ATOM 1138 CA ASP A 71 -0.038 17.175 3.516 1.00 0.00 C ATOM 1139 C ASP A 71 -0.867 15.893 3.208 1.00 0.00 C ATOM 1140 O ASP A 71 -1.352 15.185 4.094 1.00 0.00 O ATOM 1141 CB ASP A 71 0.226 17.417 5.014 1.00 0.00 C ATOM 1142 CG ASP A 71 1.419 18.324 5.283 1.00 0.00 C ATOM 1143 OD1 ASP A 71 2.558 17.977 4.897 1.00 0.00 O ATOM 1144 OD2 ASP A 71 1.222 19.429 5.828 1.00 0.00 O ATOM 0 H ASP A 71 -1.490 18.704 3.615 1.00 0.00 H new ATOM 0 HA ASP A 71 0.924 17.016 3.029 1.00 0.00 H new ATOM 0 HB2 ASP A 71 -0.663 17.857 5.465 1.00 0.00 H new ATOM 0 HB3 ASP A 71 0.391 16.458 5.505 1.00 0.00 H new ATOM 1149 N GLU A 72 -0.983 15.600 1.901 1.00 0.00 N ATOM 1150 CA GLU A 72 -1.439 14.281 1.416 1.00 0.00 C ATOM 1151 C GLU A 72 -0.277 13.234 1.450 1.00 0.00 C ATOM 1152 O GLU A 72 -0.383 12.254 2.183 1.00 0.00 O ATOM 1153 CB GLU A 72 -2.091 14.406 0.015 1.00 0.00 C ATOM 1154 CG GLU A 72 -3.086 13.268 -0.289 1.00 0.00 C ATOM 1155 CD GLU A 72 -3.268 12.919 -1.751 1.00 0.00 C ATOM 1156 OE1 GLU A 72 -2.349 12.325 -2.355 1.00 0.00 O ATOM 1157 OE2 GLU A 72 -4.346 13.218 -2.309 1.00 0.00 O ATOM 0 H GLU A 72 -0.766 16.262 1.156 1.00 0.00 H new ATOM 0 HA GLU A 72 -2.209 13.910 2.092 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -2.609 15.363 -0.055 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -1.309 14.411 -0.745 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -2.757 12.373 0.239 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -4.057 13.542 0.122 1.00 0.00 H new ATOM 1164 N LYS A 73 0.807 13.456 0.683 1.00 0.00 N ATOM 1165 CA LYS A 73 2.000 12.578 0.668 1.00 0.00 C ATOM 1166 C LYS A 73 2.841 12.659 1.969 1.00 0.00 C ATOM 1167 O LYS A 73 3.150 13.751 2.456 1.00 0.00 O ATOM 1168 CB LYS A 73 2.837 12.967 -0.577 1.00 0.00 C ATOM 1169 CG LYS A 73 3.932 11.949 -0.946 1.00 0.00 C ATOM 1170 CD LYS A 73 5.157 12.572 -1.625 1.00 0.00 C ATOM 1171 CE LYS A 73 6.396 12.839 -0.747 1.00 0.00 C ATOM 1172 NZ LYS A 73 6.121 13.632 0.480 1.00 0.00 N ATOM 0 H LYS A 73 0.883 14.253 0.051 1.00 0.00 H new ATOM 0 HA LYS A 73 1.679 11.538 0.615 1.00 0.00 H new ATOM 0 HB2 LYS A 73 2.167 13.087 -1.428 1.00 0.00 H new ATOM 0 HB3 LYS A 73 3.303 13.936 -0.399 1.00 0.00 H new ATOM 0 HG2 LYS A 73 4.254 11.433 -0.042 1.00 0.00 H new ATOM 0 HG3 LYS A 73 3.506 11.196 -1.609 1.00 0.00 H new ATOM 0 HD2 LYS A 73 5.458 11.917 -2.443 1.00 0.00 H new ATOM 0 HD3 LYS A 73 4.850 13.518 -2.071 1.00 0.00 H new ATOM 0 HE2 LYS A 73 6.833 11.884 -0.457 1.00 0.00 H new ATOM 0 HE3 LYS A 73 7.143 13.363 -1.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 6.970 14.174 0.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 5.334 14.287 0.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 5.867 12.991 1.258 1.00 0.00 H new ATOM 1186 N PHE A 74 3.269 11.496 2.482 1.00 0.00 N ATOM 1187 CA PHE A 74 4.080 11.423 3.726 1.00 0.00 C ATOM 1188 C PHE A 74 5.506 12.052 3.557 1.00 0.00 C ATOM 1189 O PHE A 74 6.124 11.804 2.513 1.00 0.00 O ATOM 1190 CB PHE A 74 4.154 9.926 4.130 1.00 0.00 C ATOM 1191 CG PHE A 74 4.631 9.699 5.573 1.00 0.00 C ATOM 1192 CD1 PHE A 74 3.720 9.772 6.638 1.00 0.00 C ATOM 1193 CD2 PHE A 74 5.988 9.476 5.857 1.00 0.00 C ATOM 1194 CE1 PHE A 74 4.156 9.635 7.957 1.00 0.00 C ATOM 1195 CE2 PHE A 74 6.423 9.342 7.176 1.00 0.00 C ATOM 1196 CZ PHE A 74 5.507 9.421 8.223 1.00 0.00 C ATOM 0 H PHE A 74 3.072 10.588 2.061 1.00 0.00 H new ATOM 0 HA PHE A 74 3.607 12.013 4.511 1.00 0.00 H new ATOM 0 HB2 PHE A 74 3.169 9.477 4.007 1.00 0.00 H new ATOM 0 HB3 PHE A 74 4.828 9.408 3.448 1.00 0.00 H new ATOM 0 HD1 PHE A 74 2.672 9.936 6.435 1.00 0.00 H new ATOM 0 HD2 PHE A 74 6.700 9.408 5.048 1.00 0.00 H new ATOM 0 HE1 PHE A 74 3.447 9.695 8.770 1.00 0.00 H new ATOM 0 HE2 PHE A 74 7.470 9.177 7.385 1.00 0.00 H new ATOM 0 HZ PHE A 74 5.845 9.316 9.243 1.00 0.00 H new ATOM 1206 N PRO A 75 6.071 12.861 4.493 1.00 0.00 N ATOM 1207 CA PRO A 75 7.428 13.484 4.315 1.00 0.00 C ATOM 1208 C PRO A 75 8.614 12.498 4.470 1.00 0.00 C ATOM 1209 O PRO A 75 9.309 12.450 5.487 1.00 0.00 O ATOM 1210 CB PRO A 75 7.381 14.643 5.343 1.00 0.00 C ATOM 1211 CG PRO A 75 6.440 14.143 6.460 1.00 0.00 C ATOM 1212 CD PRO A 75 5.372 13.336 5.707 1.00 0.00 C ATOM 0 HA PRO A 75 7.621 13.832 3.300 1.00 0.00 H new ATOM 0 HB2 PRO A 75 8.374 14.866 5.733 1.00 0.00 H new ATOM 0 HB3 PRO A 75 7.004 15.559 4.889 1.00 0.00 H new ATOM 0 HG2 PRO A 75 6.972 13.525 7.184 1.00 0.00 H new ATOM 0 HG3 PRO A 75 5.999 14.973 7.012 1.00 0.00 H new ATOM 0 HD2 PRO A 75 5.004 12.504 6.307 1.00 0.00 H new ATOM 0 HD3 PRO A 75 4.510 13.953 5.455 1.00 0.00 H new ATOM 1220 N ALA A 76 8.836 11.728 3.396 1.00 0.00 N ATOM 1221 CA ALA A 76 9.881 10.690 3.343 1.00 0.00 C ATOM 1222 C ALA A 76 11.226 11.215 2.762 1.00 0.00 C ATOM 1223 O ALA A 76 11.270 11.902 1.737 1.00 0.00 O ATOM 1224 CB ALA A 76 9.313 9.550 2.479 1.00 0.00 C ATOM 0 H ALA A 76 8.295 11.806 2.535 1.00 0.00 H new ATOM 0 HA ALA A 76 10.121 10.352 4.351 1.00 0.00 H new ATOM 0 HB1 ALA A 76 10.048 8.749 2.405 1.00 0.00 H new ATOM 0 HB2 ALA A 76 8.402 9.165 2.938 1.00 0.00 H new ATOM 0 HB3 ALA A 76 9.086 9.928 1.482 1.00 0.00 H new ATOM 1230 N PHE A 77 12.315 10.845 3.437 1.00 0.00 N ATOM 1231 CA PHE A 77 13.704 11.154 3.008 1.00 0.00 C ATOM 1232 C PHE A 77 14.438 9.899 2.409 1.00 0.00 C ATOM 1233 O PHE A 77 14.044 8.770 2.730 1.00 0.00 O ATOM 1234 CB PHE A 77 14.455 11.768 4.228 1.00 0.00 C ATOM 1235 CG PHE A 77 14.835 10.815 5.377 1.00 0.00 C ATOM 1236 CD1 PHE A 77 13.926 10.528 6.409 1.00 0.00 C ATOM 1237 CD2 PHE A 77 16.090 10.182 5.391 1.00 0.00 C ATOM 1238 CE1 PHE A 77 14.262 9.626 7.421 1.00 0.00 C ATOM 1239 CE2 PHE A 77 16.423 9.279 6.400 1.00 0.00 C ATOM 1240 CZ PHE A 77 15.509 9.003 7.415 1.00 0.00 C ATOM 0 H PHE A 77 12.270 10.316 4.308 1.00 0.00 H new ATOM 0 HA PHE A 77 13.687 11.877 2.192 1.00 0.00 H new ATOM 0 HB2 PHE A 77 15.369 12.235 3.861 1.00 0.00 H new ATOM 0 HB3 PHE A 77 13.834 12.563 4.641 1.00 0.00 H new ATOM 0 HD1 PHE A 77 12.959 11.009 6.420 1.00 0.00 H new ATOM 0 HD2 PHE A 77 16.805 10.398 4.611 1.00 0.00 H new ATOM 0 HE1 PHE A 77 13.555 9.411 8.209 1.00 0.00 H new ATOM 0 HE2 PHE A 77 17.388 8.794 6.395 1.00 0.00 H new ATOM 0 HZ PHE A 77 15.767 8.305 8.198 1.00 0.00 H new ATOM 1250 N PRO A 78 15.526 10.018 1.601 1.00 0.00 N ATOM 1251 CA PRO A 78 16.297 8.825 1.122 1.00 0.00 C ATOM 1252 C PRO A 78 17.249 8.247 2.205 1.00 0.00 C ATOM 1253 O PRO A 78 18.303 8.821 2.499 1.00 0.00 O ATOM 1254 CB PRO A 78 17.013 9.402 -0.128 1.00 0.00 C ATOM 1255 CG PRO A 78 17.245 10.894 0.210 1.00 0.00 C ATOM 1256 CD PRO A 78 15.994 11.290 1.011 1.00 0.00 C ATOM 0 HA PRO A 78 15.684 7.954 0.891 1.00 0.00 H new ATOM 0 HB2 PRO A 78 17.955 8.887 -0.318 1.00 0.00 H new ATOM 0 HB3 PRO A 78 16.401 9.289 -1.023 1.00 0.00 H new ATOM 0 HG2 PRO A 78 18.155 11.035 0.794 1.00 0.00 H new ATOM 0 HG3 PRO A 78 17.349 11.497 -0.692 1.00 0.00 H new ATOM 0 HD2 PRO A 78 16.230 12.024 1.782 1.00 0.00 H new ATOM 0 HD3 PRO A 78 15.234 11.735 0.369 1.00 0.00 H new ATOM 1264 N GLY A 79 16.846 7.112 2.799 1.00 0.00 N ATOM 1265 CA GLY A 79 17.589 6.490 3.912 1.00 0.00 C ATOM 1266 C GLY A 79 17.482 4.971 3.892 1.00 0.00 C ATOM 1267 O GLY A 79 18.463 4.232 3.837 1.00 0.00 O ATOM 0 H GLY A 79 16.005 6.603 2.527 1.00 0.00 H new ATOM 0 HA2 GLY A 79 18.638 6.780 3.854 1.00 0.00 H new ATOM 0 HA3 GLY A 79 17.205 6.868 4.860 1.00 0.00 H new