USER MOD reduce.3.24.130724 H: found=0, std=0, add=508, rem=0, adj=18 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 33 LYS NZ :NH3+ -178:sc= 1.65 (180deg=0.945) USER MOD Set 1.2: A 39 SER OG : rot 180:sc= 0.542 USER MOD Set 2.1: A 34 TYR OH : rot 180:sc= 0.715 USER MOD Set 2.2: A 68 LYS NZ :NH3+ 162:sc= 1.16 (180deg=0.222) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 1.91 K(o=1.9,f=-3.6!) USER MOD Single : A 6 LYS NZ :NH3+ 143:sc= 1.15 (180deg=0.365) 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 170:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -128:sc= 0 (180deg=-0.0153) 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 USER MOD Single : A 44 SER OG : rot 34:sc= 0.864 USER MOD Single : A 48 LYS NZ :NH3+ -115:sc= 1.05 (180deg=-0.103) USER MOD Single : A 51 LYS NZ :NH3+ 157:sc= -0.19 (180deg=-0.193) USER MOD Single : A 59 THR OG1 : rot 42:sc= 0.203 USER MOD Single : A 62 TYR OH : rot -26:sc= 0.349 USER MOD Single : A 63 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 LYS NZ :NH3+ 177:sc= 1.52 (180deg=1.51) USER MOD Single : A 69 HIS : no HD1:sc= 0 X(o=0,f=-0.0044) USER MOD Single : A 73 LYS NZ :NH3+ 176:sc= 1.38 (180deg=1.3) USER MOD ----------------------------------------------------------------- ATOM 52 N LYS A 4 -6.725 12.296 -0.279 1.00 0.00 N ATOM 53 CA LYS A 4 -6.799 11.255 0.785 1.00 0.00 C ATOM 54 C LYS A 4 -5.382 10.962 1.351 1.00 0.00 C ATOM 55 O LYS A 4 -4.481 10.553 0.608 1.00 0.00 O ATOM 56 CB LYS A 4 -7.469 9.981 0.201 1.00 0.00 C ATOM 57 CG LYS A 4 -7.850 8.930 1.267 1.00 0.00 C ATOM 58 CD LYS A 4 -8.564 7.728 0.623 1.00 0.00 C ATOM 59 CE LYS A 4 -8.946 6.612 1.616 1.00 0.00 C ATOM 60 NZ LYS A 4 -10.111 6.992 2.469 1.00 0.00 N ATOM 0 HA LYS A 4 -7.407 11.611 1.617 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -8.366 10.272 -0.345 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.791 9.524 -0.520 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -6.953 8.590 1.785 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -8.498 9.385 2.016 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -9.467 8.081 0.125 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -7.919 7.307 -0.148 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -9.183 5.702 1.064 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -8.090 6.385 2.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -10.333 6.213 3.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -9.877 7.845 3.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -10.936 7.183 1.865 1.00 0.00 H new ATOM 74 N GLN A 5 -5.215 11.111 2.677 1.00 0.00 N ATOM 75 CA GLN A 5 -3.960 10.726 3.381 1.00 0.00 C ATOM 76 C GLN A 5 -3.642 9.186 3.341 1.00 0.00 C ATOM 77 O GLN A 5 -4.427 8.356 2.872 1.00 0.00 O ATOM 78 CB GLN A 5 -3.979 11.307 4.826 1.00 0.00 C ATOM 79 CG GLN A 5 -2.939 12.425 5.080 1.00 0.00 C ATOM 80 CD GLN A 5 -1.471 12.001 5.097 1.00 0.00 C ATOM 81 OE1 GLN A 5 -1.108 10.844 5.295 1.00 0.00 O ATOM 82 NE2 GLN A 5 -0.569 12.922 4.879 1.00 0.00 N ATOM 0 H GLN A 5 -5.931 11.496 3.292 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.128 11.169 2.833 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.974 11.700 5.033 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.803 10.496 5.533 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.065 13.188 4.312 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.169 12.894 6.036 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.855 13.887 4.713 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.421 12.676 4.875 1.00 0.00 H new ATOM 91 N LYS A 6 -2.415 8.850 3.735 1.00 0.00 N ATOM 92 CA LYS A 6 -1.750 7.589 3.342 1.00 0.00 C ATOM 93 C LYS A 6 -2.041 6.400 4.312 1.00 0.00 C ATOM 94 O LYS A 6 -2.184 6.579 5.524 1.00 0.00 O ATOM 95 CB LYS A 6 -0.220 7.827 3.262 1.00 0.00 C ATOM 96 CG LYS A 6 0.321 8.974 2.408 1.00 0.00 C ATOM 97 CD LYS A 6 0.056 9.045 0.913 1.00 0.00 C ATOM 98 CE LYS A 6 -1.324 9.500 0.450 1.00 0.00 C ATOM 99 NZ LYS A 6 -1.167 10.091 -0.903 1.00 0.00 N ATOM 0 H LYS A 6 -1.844 9.441 4.339 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.157 7.304 2.372 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.140 7.980 4.279 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.235 6.906 2.898 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.060 9.899 2.841 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.403 8.983 2.539 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.793 9.718 0.475 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.239 8.055 0.494 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.016 8.659 0.423 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.739 10.232 1.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -1.992 9.846 -1.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.093 11.125 -0.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.305 9.716 -1.348 1.00 0.00 H new ATOM 113 N SER A 7 -2.080 5.187 3.746 1.00 0.00 N ATOM 114 CA SER A 7 -2.238 3.939 4.534 1.00 0.00 C ATOM 115 C SER A 7 -0.984 3.054 4.294 1.00 0.00 C ATOM 116 O SER A 7 -0.749 2.654 3.152 1.00 0.00 O ATOM 117 CB SER A 7 -3.521 3.189 4.079 1.00 0.00 C ATOM 118 OG SER A 7 -4.697 3.917 4.426 1.00 0.00 O ATOM 0 H SER A 7 -2.005 5.034 2.740 1.00 0.00 H new ATOM 0 HA SER A 7 -2.334 4.168 5.595 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.491 3.034 3.000 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.552 2.203 4.542 1.00 0.00 H new ATOM 0 HG SER A 7 -5.488 3.423 4.126 1.00 0.00 H new ATOM 124 N GLU A 8 -0.212 2.770 5.349 1.00 0.00 N ATOM 125 CA GLU A 8 0.911 1.791 5.304 1.00 0.00 C ATOM 126 C GLU A 8 0.543 0.616 6.277 1.00 0.00 C ATOM 127 O GLU A 8 0.687 0.750 7.497 1.00 0.00 O ATOM 128 CB GLU A 8 2.248 2.468 5.717 1.00 0.00 C ATOM 129 CG GLU A 8 2.835 3.450 4.683 1.00 0.00 C ATOM 130 CD GLU A 8 4.138 4.110 5.122 1.00 0.00 C ATOM 131 OE1 GLU A 8 4.137 4.867 6.113 1.00 0.00 O ATOM 132 OE2 GLU A 8 5.171 3.902 4.450 1.00 0.00 O ATOM 0 H GLU A 8 -0.337 3.205 6.263 1.00 0.00 H new ATOM 0 HA GLU A 8 1.052 1.411 4.292 1.00 0.00 H new ATOM 0 HB2 GLU A 8 2.091 3.003 6.654 1.00 0.00 H new ATOM 0 HB3 GLU A 8 2.985 1.689 5.914 1.00 0.00 H new ATOM 0 HG2 GLU A 8 3.007 2.917 3.748 1.00 0.00 H new ATOM 0 HG3 GLU A 8 2.098 4.226 4.476 1.00 0.00 H new ATOM 139 N ILE A 9 0.026 -0.507 5.742 1.00 0.00 N ATOM 140 CA ILE A 9 -0.437 -1.660 6.581 1.00 0.00 C ATOM 141 C ILE A 9 0.480 -2.902 6.305 1.00 0.00 C ATOM 142 O ILE A 9 0.843 -3.226 5.167 1.00 0.00 O ATOM 143 CB ILE A 9 -1.960 -1.949 6.364 1.00 0.00 C ATOM 144 CG1 ILE A 9 -2.902 -0.795 6.806 1.00 0.00 C ATOM 145 CG2 ILE A 9 -2.451 -3.284 6.970 1.00 0.00 C ATOM 146 CD1 ILE A 9 -2.925 -0.439 8.291 1.00 0.00 C ATOM 0 H ILE A 9 -0.087 -0.652 4.739 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.341 -1.409 7.637 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.025 -2.034 5.279 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.624 0.100 6.249 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.917 -1.055 6.506 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.516 -3.403 6.773 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.904 -4.112 6.519 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.279 -3.280 8.046 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.624 0.381 8.458 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.241 -1.308 8.869 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.927 -0.136 8.608 1.00 0.00 H new ATOM 158 N THR A 10 0.769 -3.617 7.397 1.00 0.00 N ATOM 159 CA THR A 10 1.643 -4.817 7.425 1.00 0.00 C ATOM 160 C THR A 10 1.032 -6.065 6.716 1.00 0.00 C ATOM 161 O THR A 10 -0.184 -6.186 6.530 1.00 0.00 O ATOM 162 CB THR A 10 1.943 -5.051 8.945 1.00 0.00 C ATOM 163 OG1 THR A 10 2.567 -3.899 9.513 1.00 0.00 O ATOM 164 CG2 THR A 10 2.886 -6.192 9.293 1.00 0.00 C ATOM 0 H THR A 10 0.396 -3.379 8.316 1.00 0.00 H new ATOM 0 HA THR A 10 2.555 -4.654 6.851 1.00 0.00 H new ATOM 0 HB THR A 10 0.954 -5.286 9.338 1.00 0.00 H new ATOM 0 HG1 THR A 10 2.747 -4.059 10.463 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.009 -6.246 10.375 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.471 -7.131 8.928 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.855 -6.018 8.826 1.00 0.00 H new ATOM 172 N ALA A 11 1.910 -6.999 6.314 1.00 0.00 N ATOM 173 CA ALA A 11 1.509 -8.214 5.580 1.00 0.00 C ATOM 174 C ALA A 11 0.583 -9.209 6.332 1.00 0.00 C ATOM 175 O ALA A 11 0.698 -9.423 7.541 1.00 0.00 O ATOM 176 CB ALA A 11 2.796 -8.912 5.110 1.00 0.00 C ATOM 0 H ALA A 11 2.913 -6.935 6.487 1.00 0.00 H new ATOM 0 HA ALA A 11 0.882 -7.883 4.753 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.539 -9.818 4.561 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.357 -8.241 4.460 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.405 -9.172 5.975 1.00 0.00 H new ATOM 382 N SER A 24 2.113 -14.939 2.080 1.00 0.00 N ATOM 383 CA SER A 24 2.221 -13.941 0.993 1.00 0.00 C ATOM 384 C SER A 24 2.822 -12.591 1.455 1.00 0.00 C ATOM 385 O SER A 24 2.469 -12.045 2.507 1.00 0.00 O ATOM 386 CB SER A 24 0.818 -13.748 0.380 1.00 0.00 C ATOM 387 OG SER A 24 0.841 -12.850 -0.730 1.00 0.00 O ATOM 0 HA SER A 24 2.919 -14.320 0.246 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.427 -14.713 0.058 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.138 -13.366 1.142 1.00 0.00 H new ATOM 0 HG SER A 24 -0.024 -12.876 -1.190 1.00 0.00 H new ATOM 393 N LYS A 25 3.702 -12.028 0.617 1.00 0.00 N ATOM 394 CA LYS A 25 4.348 -10.720 0.898 1.00 0.00 C ATOM 395 C LYS A 25 3.388 -9.565 0.475 1.00 0.00 C ATOM 396 O LYS A 25 3.317 -9.175 -0.694 1.00 0.00 O ATOM 397 CB LYS A 25 5.737 -10.636 0.215 1.00 0.00 C ATOM 398 CG LYS A 25 6.883 -11.334 0.983 1.00 0.00 C ATOM 399 CD LYS A 25 6.948 -12.862 0.827 1.00 0.00 C ATOM 400 CE LYS A 25 7.288 -13.642 2.113 1.00 0.00 C ATOM 401 NZ LYS A 25 8.706 -13.460 2.537 1.00 0.00 N ATOM 0 H LYS A 25 3.990 -12.452 -0.265 1.00 0.00 H new ATOM 0 HA LYS A 25 4.531 -10.618 1.968 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.664 -11.077 -0.779 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.996 -9.586 0.080 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.831 -10.911 0.650 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.784 -11.098 2.043 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.987 -13.214 0.452 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.693 -13.102 0.069 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.628 -13.316 2.917 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.094 -14.702 1.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.881 -14.005 3.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.339 -13.796 1.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.888 -12.452 2.718 1.00 0.00 H new ATOM 415 N ALA A 26 2.618 -9.087 1.461 1.00 0.00 N ATOM 416 CA ALA A 26 1.495 -8.157 1.239 1.00 0.00 C ATOM 417 C ALA A 26 1.838 -6.740 1.745 1.00 0.00 C ATOM 418 O ALA A 26 2.118 -6.544 2.931 1.00 0.00 O ATOM 419 CB ALA A 26 0.277 -8.766 1.946 1.00 0.00 C ATOM 0 H ALA A 26 2.754 -9.334 2.441 1.00 0.00 H new ATOM 0 HA ALA A 26 1.280 -8.034 0.177 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.586 -8.113 1.812 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.061 -9.746 1.520 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.489 -8.872 3.010 1.00 0.00 H new ATOM 425 N LYS A 27 1.834 -5.751 0.843 1.00 0.00 N ATOM 426 CA LYS A 27 2.086 -4.337 1.224 1.00 0.00 C ATOM 427 C LYS A 27 0.949 -3.425 0.688 1.00 0.00 C ATOM 428 O LYS A 27 0.756 -3.261 -0.525 1.00 0.00 O ATOM 429 CB LYS A 27 3.483 -3.869 0.758 1.00 0.00 C ATOM 430 CG LYS A 27 4.622 -4.239 1.734 1.00 0.00 C ATOM 431 CD LYS A 27 5.393 -5.512 1.365 1.00 0.00 C ATOM 432 CE LYS A 27 6.138 -6.166 2.549 1.00 0.00 C ATOM 433 NZ LYS A 27 7.123 -5.247 3.196 1.00 0.00 N ATOM 0 H LYS A 27 1.661 -5.892 -0.152 1.00 0.00 H new ATOM 0 HA LYS A 27 2.083 -4.263 2.311 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.696 -4.307 -0.217 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.468 -2.787 0.625 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.324 -3.407 1.784 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.201 -4.362 2.732 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.696 -6.237 0.944 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.114 -5.273 0.584 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.411 -6.493 3.293 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.657 -7.057 2.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.049 -5.717 3.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.211 -4.379 2.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.796 -5.005 4.153 1.00 0.00 H new ATOM 447 N ARG A 28 0.205 -2.837 1.634 1.00 0.00 N ATOM 448 CA ARG A 28 -0.894 -1.889 1.335 1.00 0.00 C ATOM 449 C ARG A 28 -0.309 -0.480 1.647 1.00 0.00 C ATOM 450 O ARG A 28 -0.181 -0.121 2.820 1.00 0.00 O ATOM 451 CB ARG A 28 -2.085 -2.239 2.262 1.00 0.00 C ATOM 452 CG ARG A 28 -2.752 -3.601 1.995 1.00 0.00 C ATOM 453 CD ARG A 28 -3.738 -4.015 3.098 1.00 0.00 C ATOM 454 NE ARG A 28 -4.606 -5.132 2.633 1.00 0.00 N ATOM 455 CZ ARG A 28 -4.387 -6.433 2.818 1.00 0.00 C ATOM 456 NH1 ARG A 28 -3.339 -6.925 3.429 1.00 0.00 N ATOM 457 NH2 ARG A 28 -5.263 -7.279 2.357 1.00 0.00 N ATOM 0 H ARG A 28 0.343 -3.001 2.631 1.00 0.00 H new ATOM 0 HA ARG A 28 -1.252 -1.929 0.306 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.737 -2.220 3.295 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.840 -1.459 2.166 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.279 -3.560 1.042 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.980 -4.365 1.900 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -3.189 -4.321 3.988 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.354 -3.162 3.381 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.451 -4.876 2.123 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.624 -6.299 3.800 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.237 -7.934 3.534 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.092 -6.940 1.868 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.121 -8.281 2.484 1.00 0.00 H new ATOM 471 N GLU A 29 0.154 0.222 0.604 1.00 0.00 N ATOM 472 CA GLU A 29 1.035 1.408 0.763 1.00 0.00 C ATOM 473 C GLU A 29 0.608 2.488 -0.270 1.00 0.00 C ATOM 474 O GLU A 29 0.656 2.247 -1.485 1.00 0.00 O ATOM 475 CB GLU A 29 2.545 1.055 0.615 1.00 0.00 C ATOM 476 CG GLU A 29 3.128 0.322 1.846 1.00 0.00 C ATOM 477 CD GLU A 29 4.632 0.115 1.798 1.00 0.00 C ATOM 478 OE1 GLU A 29 5.387 1.067 2.084 1.00 0.00 O ATOM 479 OE2 GLU A 29 5.069 -1.000 1.453 1.00 0.00 O ATOM 0 H GLU A 29 -0.063 -0.005 -0.367 1.00 0.00 H new ATOM 0 HA GLU A 29 0.916 1.793 1.776 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.680 0.430 -0.268 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.110 1.972 0.446 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.880 0.890 2.743 1.00 0.00 H new ATOM 0 HG3 GLU A 29 2.642 -0.649 1.939 1.00 0.00 H new ATOM 486 N ALA A 30 0.183 3.659 0.227 1.00 0.00 N ATOM 487 CA ALA A 30 -0.172 4.816 -0.621 1.00 0.00 C ATOM 488 C ALA A 30 1.043 5.730 -1.002 1.00 0.00 C ATOM 489 O ALA A 30 1.702 6.235 -0.088 1.00 0.00 O ATOM 490 CB ALA A 30 -1.191 5.625 0.201 1.00 0.00 C ATOM 0 H ALA A 30 0.074 3.835 1.226 1.00 0.00 H new ATOM 0 HA ALA A 30 -0.561 4.457 -1.574 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -1.501 6.502 -0.366 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.061 5.004 0.414 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.733 5.942 1.138 1.00 0.00 H new ATOM 496 N PRO A 31 1.307 6.033 -2.300 1.00 0.00 N ATOM 497 CA PRO A 31 2.308 7.077 -2.693 1.00 0.00 C ATOM 498 C PRO A 31 1.639 8.450 -3.005 1.00 0.00 C ATOM 499 O PRO A 31 1.242 9.160 -2.079 1.00 0.00 O ATOM 500 CB PRO A 31 3.045 6.324 -3.831 1.00 0.00 C ATOM 501 CG PRO A 31 1.933 5.529 -4.549 1.00 0.00 C ATOM 502 CD PRO A 31 0.982 5.113 -3.419 1.00 0.00 C ATOM 0 HA PRO A 31 3.011 7.418 -1.933 1.00 0.00 H new ATOM 0 HB2 PRO A 31 3.540 7.018 -4.511 1.00 0.00 H new ATOM 0 HB3 PRO A 31 3.815 5.662 -3.435 1.00 0.00 H new ATOM 0 HG2 PRO A 31 1.424 6.140 -5.294 1.00 0.00 H new ATOM 0 HG3 PRO A 31 2.337 4.661 -5.070 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -0.061 5.210 -3.722 1.00 0.00 H new ATOM 0 HD3 PRO A 31 1.136 4.072 -3.134 1.00 0.00 H new ATOM 510 N ILE A 32 1.503 8.830 -4.283 1.00 0.00 N ATOM 511 CA ILE A 32 1.156 10.209 -4.714 1.00 0.00 C ATOM 512 C ILE A 32 -0.091 10.219 -5.651 1.00 0.00 C ATOM 513 O ILE A 32 -0.272 9.327 -6.483 1.00 0.00 O ATOM 514 CB ILE A 32 2.358 10.945 -5.445 1.00 0.00 C ATOM 515 CG1 ILE A 32 3.021 10.144 -6.588 1.00 0.00 C ATOM 516 CG2 ILE A 32 3.358 11.448 -4.396 1.00 0.00 C ATOM 517 CD1 ILE A 32 4.133 10.876 -7.336 1.00 0.00 C ATOM 0 H ILE A 32 1.631 8.186 -5.064 1.00 0.00 H new ATOM 0 HA ILE A 32 0.929 10.754 -3.798 1.00 0.00 H new ATOM 0 HB ILE A 32 1.935 11.799 -5.973 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.429 9.222 -6.174 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.251 9.858 -7.304 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.185 11.954 -4.895 1.00 0.00 H new ATOM 0 HG22 ILE A 32 2.859 12.145 -3.723 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.742 10.603 -3.824 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.533 10.229 -8.117 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.732 11.784 -7.786 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.929 11.138 -6.639 1.00 0.00 H new ATOM 529 N LYS A 33 -0.909 11.274 -5.555 1.00 0.00 N ATOM 530 CA LYS A 33 -2.003 11.525 -6.538 1.00 0.00 C ATOM 531 C LYS A 33 -1.585 12.135 -7.917 1.00 0.00 C ATOM 532 O LYS A 33 -2.254 11.878 -8.919 1.00 0.00 O ATOM 533 CB LYS A 33 -3.062 12.429 -5.854 1.00 0.00 C ATOM 534 CG LYS A 33 -4.481 12.358 -6.446 1.00 0.00 C ATOM 535 CD LYS A 33 -5.184 11.001 -6.362 1.00 0.00 C ATOM 536 CE LYS A 33 -5.816 10.535 -5.036 1.00 0.00 C ATOM 537 NZ LYS A 33 -4.983 10.647 -3.803 1.00 0.00 N ATOM 0 H LYS A 33 -0.845 11.973 -4.815 1.00 0.00 H new ATOM 0 HA LYS A 33 -2.391 10.542 -6.805 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.114 12.161 -4.799 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -2.718 13.462 -5.904 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -5.101 13.096 -5.938 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.429 12.652 -7.494 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -5.973 10.999 -7.114 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.459 10.243 -6.658 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.730 11.108 -4.879 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -6.110 9.492 -5.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -5.512 10.270 -2.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.105 10.103 -3.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.750 11.646 -3.631 1.00 0.00 H new ATOM 551 N TYR A 34 -0.509 12.936 -7.951 1.00 0.00 N ATOM 552 CA TYR A 34 0.005 13.566 -9.202 1.00 0.00 C ATOM 553 C TYR A 34 0.487 12.586 -10.324 1.00 0.00 C ATOM 554 O TYR A 34 0.297 12.891 -11.501 1.00 0.00 O ATOM 555 CB TYR A 34 1.105 14.561 -8.745 1.00 0.00 C ATOM 556 CG TYR A 34 1.466 15.648 -9.766 1.00 0.00 C ATOM 557 CD1 TYR A 34 0.622 16.750 -9.959 1.00 0.00 C ATOM 558 CD2 TYR A 34 2.661 15.580 -10.493 1.00 0.00 C ATOM 559 CE1 TYR A 34 0.962 17.759 -10.864 1.00 0.00 C ATOM 560 CE2 TYR A 34 3.004 16.590 -11.397 1.00 0.00 C ATOM 561 CZ TYR A 34 2.157 17.679 -11.578 1.00 0.00 C ATOM 562 OH TYR A 34 2.515 18.680 -12.426 1.00 0.00 O ATOM 0 H TYR A 34 0.036 13.172 -7.121 1.00 0.00 H new ATOM 0 HA TYR A 34 -0.819 14.065 -9.712 1.00 0.00 H new ATOM 0 HB2 TYR A 34 0.776 15.044 -7.825 1.00 0.00 H new ATOM 0 HB3 TYR A 34 2.006 13.997 -8.505 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -0.301 16.820 -9.402 1.00 0.00 H new ATOM 0 HD2 TYR A 34 3.324 14.739 -10.354 1.00 0.00 H new ATOM 0 HE1 TYR A 34 0.300 18.600 -11.010 1.00 0.00 H new ATOM 0 HE2 TYR A 34 3.926 16.525 -11.955 1.00 0.00 H new ATOM 0 HH TYR A 34 3.376 18.465 -12.841 1.00 0.00 H new ATOM 572 N TRP A 35 1.081 11.441 -9.956 1.00 0.00 N ATOM 573 CA TRP A 35 1.445 10.364 -10.919 1.00 0.00 C ATOM 574 C TRP A 35 0.372 9.234 -11.082 1.00 0.00 C ATOM 575 O TRP A 35 0.228 8.740 -12.201 1.00 0.00 O ATOM 576 CB TRP A 35 2.833 9.851 -10.481 1.00 0.00 C ATOM 577 CG TRP A 35 3.705 9.195 -11.588 1.00 0.00 C ATOM 578 CD1 TRP A 35 4.369 9.900 -12.623 1.00 0.00 C ATOM 579 CD2 TRP A 35 4.169 7.876 -11.699 1.00 0.00 C ATOM 580 NE1 TRP A 35 5.223 9.074 -13.369 1.00 0.00 N ATOM 581 CE2 TRP A 35 5.090 7.831 -12.784 1.00 0.00 C ATOM 582 CE3 TRP A 35 3.933 6.704 -10.918 1.00 0.00 C ATOM 583 CZ2 TRP A 35 5.779 6.620 -13.082 1.00 0.00 C ATOM 584 CZ3 TRP A 35 4.613 5.532 -11.237 1.00 0.00 C ATOM 585 CH2 TRP A 35 5.526 5.490 -12.308 1.00 0.00 C ATOM 0 H TRP A 35 1.326 11.226 -8.990 1.00 0.00 H new ATOM 0 HA TRP A 35 1.481 10.769 -11.930 1.00 0.00 H new ATOM 0 HB2 TRP A 35 3.389 10.688 -10.058 1.00 0.00 H new ATOM 0 HB3 TRP A 35 2.692 9.125 -9.681 1.00 0.00 H new ATOM 0 HD1 TRP A 35 4.233 10.954 -12.816 1.00 0.00 H new ATOM 0 HE1 TRP A 35 5.809 9.333 -14.163 1.00 0.00 H new ATOM 0 HE3 TRP A 35 3.237 6.727 -10.092 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 6.487 6.579 -13.896 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 4.437 4.640 -10.653 1.00 0.00 H new ATOM 0 HH2 TRP A 35 6.039 4.566 -12.533 1.00 0.00 H new ATOM 596 N LEU A 36 -0.366 8.822 -10.027 1.00 0.00 N ATOM 597 CA LEU A 36 -1.404 7.768 -10.113 1.00 0.00 C ATOM 598 C LEU A 36 -2.760 8.251 -9.497 1.00 0.00 C ATOM 599 O LEU A 36 -2.745 8.721 -8.353 1.00 0.00 O ATOM 600 CB LEU A 36 -0.970 6.401 -9.519 1.00 0.00 C ATOM 601 CG LEU A 36 -0.357 6.357 -8.105 1.00 0.00 C ATOM 602 CD1 LEU A 36 -0.650 5.006 -7.439 1.00 0.00 C ATOM 603 CD2 LEU A 36 1.160 6.580 -8.192 1.00 0.00 C ATOM 0 H LEU A 36 -0.259 9.211 -9.090 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.550 7.590 -11.178 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.845 5.751 -9.518 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.246 5.960 -10.204 1.00 0.00 H new ATOM 0 HG LEU A 36 -0.803 7.147 -7.501 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.211 4.989 -6.441 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -1.728 4.864 -7.364 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.219 4.204 -8.038 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.590 6.548 -7.191 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.608 5.798 -8.805 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.360 7.552 -8.642 1.00 0.00 H new ATOM 615 N PRO A 37 -3.953 8.115 -10.145 1.00 0.00 N ATOM 616 CA PRO A 37 -5.240 8.645 -9.573 1.00 0.00 C ATOM 617 C PRO A 37 -5.832 7.982 -8.298 1.00 0.00 C ATOM 618 O PRO A 37 -6.716 8.580 -7.681 1.00 0.00 O ATOM 619 CB PRO A 37 -6.192 8.582 -10.799 1.00 0.00 C ATOM 620 CG PRO A 37 -5.637 7.435 -11.670 1.00 0.00 C ATOM 621 CD PRO A 37 -4.115 7.562 -11.509 1.00 0.00 C ATOM 0 HA PRO A 37 -5.073 9.636 -9.151 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -7.219 8.385 -10.493 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.198 9.526 -11.344 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -5.996 6.464 -11.330 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -5.940 7.540 -12.712 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.619 6.597 -11.612 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -3.686 8.222 -12.263 1.00 0.00 H new ATOM 629 N HIS A 38 -5.353 6.801 -7.875 1.00 0.00 N ATOM 630 CA HIS A 38 -5.761 6.175 -6.593 1.00 0.00 C ATOM 631 C HIS A 38 -4.508 5.877 -5.722 1.00 0.00 C ATOM 632 O HIS A 38 -3.824 4.868 -5.921 1.00 0.00 O ATOM 633 CB HIS A 38 -6.561 4.907 -6.978 1.00 0.00 C ATOM 634 CG HIS A 38 -7.263 4.211 -5.801 1.00 0.00 C ATOM 635 ND1 HIS A 38 -6.620 3.291 -4.988 1.00 0.00 N ATOM 636 CD2 HIS A 38 -8.595 4.385 -5.348 1.00 0.00 C ATOM 637 CE1 HIS A 38 -7.607 2.991 -4.089 1.00 0.00 C ATOM 638 NE2 HIS A 38 -8.827 3.596 -4.235 1.00 0.00 N ATOM 0 H HIS A 38 -4.676 6.251 -8.403 1.00 0.00 H new ATOM 0 HA HIS A 38 -6.385 6.827 -5.982 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -7.310 5.178 -7.722 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -5.884 4.196 -7.452 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -9.323 5.039 -5.805 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -7.428 2.294 -3.284 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -9.674 3.493 -3.677 1.00 0.00 H new ATOM 647 N SER A 39 -4.239 6.721 -4.715 1.00 0.00 N ATOM 648 CA SER A 39 -3.120 6.492 -3.764 1.00 0.00 C ATOM 649 C SER A 39 -3.531 5.479 -2.650 1.00 0.00 C ATOM 650 O SER A 39 -4.301 5.824 -1.747 1.00 0.00 O ATOM 651 CB SER A 39 -2.644 7.824 -3.114 1.00 0.00 C ATOM 652 OG SER A 39 -2.534 8.916 -4.033 1.00 0.00 O ATOM 0 H SER A 39 -4.775 7.569 -4.531 1.00 0.00 H new ATOM 0 HA SER A 39 -2.293 6.072 -4.336 1.00 0.00 H new ATOM 0 HB2 SER A 39 -3.341 8.099 -2.322 1.00 0.00 H new ATOM 0 HB3 SER A 39 -1.675 7.660 -2.643 1.00 0.00 H new ATOM 0 HG SER A 39 -2.233 9.717 -3.555 1.00 0.00 H new ATOM 658 N GLY A 40 -3.021 4.247 -2.730 1.00 0.00 N ATOM 659 CA GLY A 40 -3.402 3.160 -1.799 1.00 0.00 C ATOM 660 C GLY A 40 -3.808 1.885 -2.549 1.00 0.00 C ATOM 661 O GLY A 40 -4.990 1.693 -2.844 1.00 0.00 O ATOM 0 H GLY A 40 -2.337 3.968 -3.433 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.566 2.941 -1.135 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -4.229 3.492 -1.172 1.00 0.00 H new ATOM 665 N ALA A 41 -2.813 1.045 -2.850 1.00 0.00 N ATOM 666 CA ALA A 41 -3.019 -0.216 -3.595 1.00 0.00 C ATOM 667 C ALA A 41 -2.461 -1.430 -2.803 1.00 0.00 C ATOM 668 O ALA A 41 -1.351 -1.382 -2.261 1.00 0.00 O ATOM 669 CB ALA A 41 -2.334 -0.072 -4.963 1.00 0.00 C ATOM 0 H ALA A 41 -1.842 1.213 -2.588 1.00 0.00 H new ATOM 0 HA ALA A 41 -4.084 -0.402 -3.734 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -2.470 -0.989 -5.536 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -2.777 0.764 -5.505 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.269 0.112 -4.819 1.00 0.00 H new ATOM 675 N THR A 42 -3.235 -2.518 -2.761 1.00 0.00 N ATOM 676 CA THR A 42 -2.827 -3.788 -2.104 1.00 0.00 C ATOM 677 C THR A 42 -2.064 -4.717 -3.079 1.00 0.00 C ATOM 678 O THR A 42 -2.666 -5.264 -4.007 1.00 0.00 O ATOM 679 CB THR A 42 -4.071 -4.435 -1.430 1.00 0.00 C ATOM 680 OG1 THR A 42 -3.663 -5.559 -0.662 1.00 0.00 O ATOM 681 CG2 THR A 42 -5.222 -4.909 -2.312 1.00 0.00 C ATOM 0 H THR A 42 -4.165 -2.555 -3.178 1.00 0.00 H new ATOM 0 HA THR A 42 -2.106 -3.587 -1.312 1.00 0.00 H new ATOM 0 HB THR A 42 -4.475 -3.601 -0.857 1.00 0.00 H new ATOM 0 HG1 THR A 42 -4.446 -5.966 -0.236 1.00 0.00 H new ATOM 0 HG21 THR A 42 -6.008 -5.334 -1.688 1.00 0.00 H new ATOM 0 HG22 THR A 42 -5.622 -4.065 -2.873 1.00 0.00 H new ATOM 0 HG23 THR A 42 -4.860 -5.667 -3.006 1.00 0.00 H new ATOM 689 N TRP A 43 -0.747 -4.908 -2.878 1.00 0.00 N ATOM 690 CA TRP A 43 0.021 -5.921 -3.656 1.00 0.00 C ATOM 691 C TRP A 43 0.333 -7.140 -2.740 1.00 0.00 C ATOM 692 O TRP A 43 1.227 -7.061 -1.894 1.00 0.00 O ATOM 693 CB TRP A 43 1.296 -5.287 -4.255 1.00 0.00 C ATOM 694 CG TRP A 43 1.912 -6.108 -5.459 1.00 0.00 C ATOM 695 CD1 TRP A 43 2.028 -7.528 -5.604 1.00 0.00 C ATOM 696 CD2 TRP A 43 2.490 -5.606 -6.631 1.00 0.00 C ATOM 697 NE1 TRP A 43 2.617 -7.901 -6.820 1.00 0.00 N ATOM 698 CE2 TRP A 43 2.925 -6.705 -7.425 1.00 0.00 C ATOM 699 CE3 TRP A 43 2.701 -4.270 -7.096 1.00 0.00 C ATOM 700 CZ2 TRP A 43 3.603 -6.474 -8.654 1.00 0.00 C ATOM 701 CZ3 TRP A 43 3.378 -4.071 -8.296 1.00 0.00 C ATOM 702 CH2 TRP A 43 3.832 -5.162 -9.061 1.00 0.00 C ATOM 0 H TRP A 43 -0.192 -4.388 -2.198 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.573 -6.278 -4.497 1.00 0.00 H new ATOM 0 HB2 TRP A 43 1.063 -4.278 -4.597 1.00 0.00 H new ATOM 0 HB3 TRP A 43 2.047 -5.192 -3.470 1.00 0.00 H new ATOM 0 HD1 TRP A 43 1.697 -8.235 -4.857 1.00 0.00 H new ATOM 0 HE1 TRP A 43 2.780 -8.843 -7.175 1.00 0.00 H new ATOM 0 HE3 TRP A 43 2.340 -3.428 -6.524 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.935 -7.303 -9.262 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 3.558 -3.065 -8.645 1.00 0.00 H new ATOM 0 HH2 TRP A 43 4.368 -4.978 -9.981 1.00 0.00 H new ATOM 713 N SER A 44 -0.383 -8.252 -2.954 1.00 0.00 N ATOM 714 CA SER A 44 -0.109 -9.543 -2.278 1.00 0.00 C ATOM 715 C SER A 44 0.676 -10.523 -3.199 1.00 0.00 C ATOM 716 O SER A 44 0.068 -11.210 -4.027 1.00 0.00 O ATOM 717 CB SER A 44 -1.461 -10.147 -1.810 1.00 0.00 C ATOM 718 OG SER A 44 -2.287 -10.540 -2.906 1.00 0.00 O ATOM 0 H SER A 44 -1.171 -8.290 -3.600 1.00 0.00 H new ATOM 0 HA SER A 44 0.531 -9.372 -1.412 1.00 0.00 H new ATOM 0 HB2 SER A 44 -1.270 -11.011 -1.174 1.00 0.00 H new ATOM 0 HB3 SER A 44 -1.992 -9.415 -1.202 1.00 0.00 H new ATOM 0 HG SER A 44 -1.724 -10.860 -3.641 1.00 0.00 H new ATOM 724 N GLY A 45 2.007 -10.589 -3.050 1.00 0.00 N ATOM 725 CA GLY A 45 2.836 -11.525 -3.851 1.00 0.00 C ATOM 726 C GLY A 45 4.299 -11.088 -3.968 1.00 0.00 C ATOM 727 O GLY A 45 5.149 -11.566 -3.215 1.00 0.00 O ATOM 0 H GLY A 45 2.535 -10.016 -2.392 1.00 0.00 H new ATOM 0 HA2 GLY A 45 2.795 -12.515 -3.398 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.409 -11.614 -4.850 1.00 0.00 H new ATOM 731 N ARG A 46 4.576 -10.174 -4.910 1.00 0.00 N ATOM 732 CA ARG A 46 5.900 -9.493 -5.000 1.00 0.00 C ATOM 733 C ARG A 46 6.042 -8.382 -3.924 1.00 0.00 C ATOM 734 O ARG A 46 5.092 -7.652 -3.614 1.00 0.00 O ATOM 735 CB ARG A 46 6.065 -9.018 -6.471 1.00 0.00 C ATOM 736 CG ARG A 46 7.249 -8.087 -6.810 1.00 0.00 C ATOM 737 CD ARG A 46 6.895 -6.592 -6.695 1.00 0.00 C ATOM 738 NE ARG A 46 8.128 -5.768 -6.681 1.00 0.00 N ATOM 739 CZ ARG A 46 8.192 -4.474 -6.979 1.00 0.00 C ATOM 740 NH1 ARG A 46 7.190 -3.784 -7.463 1.00 0.00 N ATOM 741 NH2 ARG A 46 9.320 -3.856 -6.784 1.00 0.00 N ATOM 0 H ARG A 46 3.909 -9.882 -5.625 1.00 0.00 H new ATOM 0 HA ARG A 46 6.725 -10.167 -4.769 1.00 0.00 H new ATOM 0 HB2 ARG A 46 6.148 -9.905 -7.099 1.00 0.00 H new ATOM 0 HB3 ARG A 46 5.147 -8.507 -6.761 1.00 0.00 H new ATOM 0 HG2 ARG A 46 8.081 -8.310 -6.142 1.00 0.00 H new ATOM 0 HG3 ARG A 46 7.589 -8.297 -7.824 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.262 -6.296 -7.532 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.322 -6.416 -5.784 1.00 0.00 H new ATOM 0 HE ARG A 46 8.998 -6.232 -6.421 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.293 -4.238 -7.633 1.00 0.00 H new ATOM 0 HH12 ARG A 46 7.307 -2.792 -7.670 1.00 0.00 H new ATOM 0 HH21 ARG A 46 10.122 -4.364 -6.413 1.00 0.00 H new ATOM 0 HH22 ARG A 46 9.402 -2.863 -7.003 1.00 0.00 H new ATOM 755 N GLY A 47 7.271 -8.227 -3.403 1.00 0.00 N ATOM 756 CA GLY A 47 7.604 -7.162 -2.431 1.00 0.00 C ATOM 757 C GLY A 47 7.626 -5.729 -2.992 1.00 0.00 C ATOM 758 O GLY A 47 8.682 -5.188 -3.323 1.00 0.00 O ATOM 0 H GLY A 47 8.059 -8.830 -3.639 1.00 0.00 H new ATOM 0 HA2 GLY A 47 6.882 -7.202 -1.615 1.00 0.00 H new ATOM 0 HA3 GLY A 47 8.582 -7.380 -2.002 1.00 0.00 H new ATOM 762 N LYS A 48 6.437 -5.127 -3.043 1.00 0.00 N ATOM 763 CA LYS A 48 6.253 -3.702 -3.418 1.00 0.00 C ATOM 764 C LYS A 48 6.359 -2.807 -2.160 1.00 0.00 C ATOM 765 O LYS A 48 5.402 -2.694 -1.393 1.00 0.00 O ATOM 766 CB LYS A 48 4.906 -3.639 -4.180 1.00 0.00 C ATOM 767 CG LYS A 48 4.299 -2.249 -4.482 1.00 0.00 C ATOM 768 CD LYS A 48 3.267 -1.809 -3.422 1.00 0.00 C ATOM 769 CE LYS A 48 2.102 -0.980 -3.968 1.00 0.00 C ATOM 770 NZ LYS A 48 1.297 -0.505 -2.809 1.00 0.00 N ATOM 0 H LYS A 48 5.563 -5.606 -2.826 1.00 0.00 H new ATOM 0 HA LYS A 48 7.030 -3.311 -4.076 1.00 0.00 H new ATOM 0 HB2 LYS A 48 5.037 -4.158 -5.129 1.00 0.00 H new ATOM 0 HB3 LYS A 48 4.172 -4.205 -3.606 1.00 0.00 H new ATOM 0 HG2 LYS A 48 5.099 -1.511 -4.533 1.00 0.00 H new ATOM 0 HG3 LYS A 48 3.822 -2.270 -5.462 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.866 -2.698 -2.935 1.00 0.00 H new ATOM 0 HD3 LYS A 48 3.780 -1.229 -2.655 1.00 0.00 H new ATOM 0 HE2 LYS A 48 2.474 -0.134 -4.547 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.488 -1.580 -4.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 0.350 -0.934 -2.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 1.768 -0.779 -1.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 1.209 0.531 -2.848 1.00 0.00 H new ATOM 784 N ILE A 49 7.515 -2.160 -1.969 1.00 0.00 N ATOM 785 CA ILE A 49 7.686 -1.114 -0.930 1.00 0.00 C ATOM 786 C ILE A 49 8.063 0.197 -1.713 1.00 0.00 C ATOM 787 O ILE A 49 9.218 0.290 -2.151 1.00 0.00 O ATOM 788 CB ILE A 49 8.766 -1.458 0.162 1.00 0.00 C ATOM 789 CG1 ILE A 49 8.576 -2.824 0.884 1.00 0.00 C ATOM 790 CG2 ILE A 49 8.714 -0.366 1.274 1.00 0.00 C ATOM 791 CD1 ILE A 49 9.225 -4.010 0.175 1.00 0.00 C ATOM 0 H ILE A 49 8.355 -2.337 -2.519 1.00 0.00 H new ATOM 0 HA ILE A 49 6.764 -1.012 -0.357 1.00 0.00 H new ATOM 0 HB ILE A 49 9.710 -1.504 -0.380 1.00 0.00 H new ATOM 0 HG12 ILE A 49 8.988 -2.749 1.891 1.00 0.00 H new ATOM 0 HG13 ILE A 49 7.509 -3.020 0.990 1.00 0.00 H new ATOM 0 HG21 ILE A 49 9.457 -0.590 2.039 1.00 0.00 H new ATOM 0 HG22 ILE A 49 8.927 0.609 0.836 1.00 0.00 H new ATOM 0 HG23 ILE A 49 7.722 -0.353 1.725 1.00 0.00 H new ATOM 0 HD11 ILE A 49 9.043 -4.920 0.747 1.00 0.00 H new ATOM 0 HD12 ILE A 49 8.797 -4.116 -0.822 1.00 0.00 H new ATOM 0 HD13 ILE A 49 10.299 -3.842 0.093 1.00 0.00 H new ATOM 803 N PRO A 50 7.201 1.236 -1.890 1.00 0.00 N ATOM 804 CA PRO A 50 7.616 2.521 -2.552 1.00 0.00 C ATOM 805 C PRO A 50 8.400 3.526 -1.658 1.00 0.00 C ATOM 806 O PRO A 50 8.170 4.735 -1.694 1.00 0.00 O ATOM 807 CB PRO A 50 6.237 3.039 -3.039 1.00 0.00 C ATOM 808 CG PRO A 50 5.261 2.616 -1.914 1.00 0.00 C ATOM 809 CD PRO A 50 5.791 1.244 -1.461 1.00 0.00 C ATOM 0 HA PRO A 50 8.358 2.381 -3.338 1.00 0.00 H new ATOM 0 HB2 PRO A 50 6.243 4.120 -3.177 1.00 0.00 H new ATOM 0 HB3 PRO A 50 5.959 2.597 -3.996 1.00 0.00 H new ATOM 0 HG2 PRO A 50 5.260 3.335 -1.094 1.00 0.00 H new ATOM 0 HG3 PRO A 50 4.236 2.548 -2.279 1.00 0.00 H new ATOM 0 HD2 PRO A 50 5.703 1.121 -0.382 1.00 0.00 H new ATOM 0 HD3 PRO A 50 5.231 0.430 -1.921 1.00 0.00 H new ATOM 817 N LYS A 51 9.408 3.012 -0.944 1.00 0.00 N ATOM 818 CA LYS A 51 10.404 3.827 -0.215 1.00 0.00 C ATOM 819 C LYS A 51 11.391 4.564 -1.172 1.00 0.00 C ATOM 820 O LYS A 51 11.352 5.792 -1.098 1.00 0.00 O ATOM 821 CB LYS A 51 11.086 2.978 0.876 1.00 0.00 C ATOM 822 CG LYS A 51 10.281 2.779 2.180 1.00 0.00 C ATOM 823 CD LYS A 51 10.289 3.927 3.197 1.00 0.00 C ATOM 824 CE LYS A 51 9.116 4.926 3.159 1.00 0.00 C ATOM 825 NZ LYS A 51 7.805 4.322 3.553 1.00 0.00 N ATOM 0 H LYS A 51 9.562 2.008 -0.851 1.00 0.00 H new ATOM 0 HA LYS A 51 9.887 4.637 0.298 1.00 0.00 H new ATOM 0 HB2 LYS A 51 11.311 1.997 0.458 1.00 0.00 H new ATOM 0 HB3 LYS A 51 12.039 3.443 1.128 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.245 2.577 1.909 1.00 0.00 H new ATOM 0 HG3 LYS A 51 10.660 1.886 2.677 1.00 0.00 H new ATOM 0 HD2 LYS A 51 10.326 3.491 4.195 1.00 0.00 H new ATOM 0 HD3 LYS A 51 11.213 4.489 3.061 1.00 0.00 H new ATOM 0 HE2 LYS A 51 9.338 5.760 3.825 1.00 0.00 H new ATOM 0 HE3 LYS A 51 9.030 5.336 2.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 7.163 5.071 3.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 7.384 3.841 2.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 7.956 3.634 4.318 1.00 0.00 H new ATOM 839 N PRO A 52 12.204 3.981 -2.105 1.00 0.00 N ATOM 840 CA PRO A 52 12.963 4.803 -3.116 1.00 0.00 C ATOM 841 C PRO A 52 12.142 5.670 -4.114 1.00 0.00 C ATOM 842 O PRO A 52 12.661 6.688 -4.575 1.00 0.00 O ATOM 843 CB PRO A 52 13.849 3.737 -3.810 1.00 0.00 C ATOM 844 CG PRO A 52 13.032 2.431 -3.703 1.00 0.00 C ATOM 845 CD PRO A 52 12.349 2.527 -2.326 1.00 0.00 C ATOM 0 HA PRO A 52 13.508 5.605 -2.619 1.00 0.00 H new ATOM 0 HB2 PRO A 52 14.045 3.999 -4.850 1.00 0.00 H new ATOM 0 HB3 PRO A 52 14.817 3.642 -3.317 1.00 0.00 H new ATOM 0 HG2 PRO A 52 12.300 2.352 -4.507 1.00 0.00 H new ATOM 0 HG3 PRO A 52 13.674 1.553 -3.769 1.00 0.00 H new ATOM 0 HD2 PRO A 52 11.382 2.024 -2.323 1.00 0.00 H new ATOM 0 HD3 PRO A 52 12.953 2.062 -1.547 1.00 0.00 H new ATOM 853 N PHE A 53 10.875 5.312 -4.398 1.00 0.00 N ATOM 854 CA PHE A 53 9.944 6.197 -5.135 1.00 0.00 C ATOM 855 C PHE A 53 9.449 7.389 -4.273 1.00 0.00 C ATOM 856 O PHE A 53 9.798 8.518 -4.617 1.00 0.00 O ATOM 857 CB PHE A 53 8.823 5.324 -5.744 1.00 0.00 C ATOM 858 CG PHE A 53 7.792 6.114 -6.571 1.00 0.00 C ATOM 859 CD1 PHE A 53 8.124 6.644 -7.830 1.00 0.00 C ATOM 860 CD2 PHE A 53 6.521 6.383 -6.042 1.00 0.00 C ATOM 861 CE1 PHE A 53 7.191 7.383 -8.558 1.00 0.00 C ATOM 862 CE2 PHE A 53 5.600 7.146 -6.760 1.00 0.00 C ATOM 863 CZ PHE A 53 5.927 7.624 -8.025 1.00 0.00 C ATOM 0 H PHE A 53 10.470 4.415 -4.129 1.00 0.00 H new ATOM 0 HA PHE A 53 10.463 6.689 -5.958 1.00 0.00 H new ATOM 0 HB2 PHE A 53 9.275 4.562 -6.379 1.00 0.00 H new ATOM 0 HB3 PHE A 53 8.305 4.803 -4.939 1.00 0.00 H new ATOM 0 HD1 PHE A 53 9.110 6.478 -8.237 1.00 0.00 H new ATOM 0 HD2 PHE A 53 6.253 5.996 -5.070 1.00 0.00 H new ATOM 0 HE1 PHE A 53 7.449 7.768 -9.534 1.00 0.00 H new ATOM 0 HE2 PHE A 53 4.632 7.366 -6.334 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.199 8.183 -8.595 1.00 0.00 H new ATOM 873 N GLU A 54 8.666 7.179 -3.194 1.00 0.00 N ATOM 874 CA GLU A 54 8.124 8.312 -2.389 1.00 0.00 C ATOM 875 C GLU A 54 9.165 9.168 -1.579 1.00 0.00 C ATOM 876 O GLU A 54 8.890 10.340 -1.298 1.00 0.00 O ATOM 877 CB GLU A 54 6.959 7.822 -1.485 1.00 0.00 C ATOM 878 CG GLU A 54 5.924 8.942 -1.229 1.00 0.00 C ATOM 879 CD GLU A 54 5.337 9.037 0.163 1.00 0.00 C ATOM 880 OE1 GLU A 54 6.111 9.297 1.106 1.00 0.00 O ATOM 881 OE2 GLU A 54 4.096 9.000 0.303 1.00 0.00 O ATOM 0 H GLU A 54 8.394 6.255 -2.858 1.00 0.00 H new ATOM 0 HA GLU A 54 7.756 9.019 -3.132 1.00 0.00 H new ATOM 0 HB2 GLU A 54 6.466 6.972 -1.956 1.00 0.00 H new ATOM 0 HB3 GLU A 54 7.359 7.472 -0.534 1.00 0.00 H new ATOM 0 HG2 GLU A 54 6.395 9.897 -1.463 1.00 0.00 H new ATOM 0 HG3 GLU A 54 5.103 8.810 -1.934 1.00 0.00 H new ATOM 888 N ALA A 55 10.347 8.608 -1.271 1.00 0.00 N ATOM 889 CA ALA A 55 11.522 9.384 -0.833 1.00 0.00 C ATOM 890 C ALA A 55 12.175 10.257 -1.937 1.00 0.00 C ATOM 891 O ALA A 55 12.376 11.439 -1.674 1.00 0.00 O ATOM 892 CB ALA A 55 12.553 8.411 -0.251 1.00 0.00 C ATOM 0 H ALA A 55 10.516 7.603 -1.318 1.00 0.00 H new ATOM 0 HA ALA A 55 11.169 10.095 -0.086 1.00 0.00 H new ATOM 0 HB1 ALA A 55 13.431 8.966 0.079 1.00 0.00 H new ATOM 0 HB2 ALA A 55 12.117 7.883 0.597 1.00 0.00 H new ATOM 0 HB3 ALA A 55 12.845 7.691 -1.015 1.00 0.00 H new ATOM 898 N TRP A 56 12.471 9.745 -3.151 1.00 0.00 N ATOM 899 CA TRP A 56 12.932 10.610 -4.280 1.00 0.00 C ATOM 900 C TRP A 56 11.858 11.602 -4.841 1.00 0.00 C ATOM 901 O TRP A 56 12.189 12.760 -5.106 1.00 0.00 O ATOM 902 CB TRP A 56 13.566 9.718 -5.365 1.00 0.00 C ATOM 903 CG TRP A 56 14.514 10.524 -6.311 1.00 0.00 C ATOM 904 CD1 TRP A 56 15.859 10.884 -6.033 1.00 0.00 C ATOM 905 CD2 TRP A 56 14.238 11.107 -7.553 1.00 0.00 C ATOM 906 NE1 TRP A 56 16.420 11.669 -7.053 1.00 0.00 N ATOM 907 CE2 TRP A 56 15.406 11.797 -7.981 1.00 0.00 C ATOM 908 CE3 TRP A 56 13.056 11.132 -8.361 1.00 0.00 C ATOM 909 CZ2 TRP A 56 15.401 12.506 -9.216 1.00 0.00 C ATOM 910 CZ3 TRP A 56 13.082 11.830 -9.565 1.00 0.00 C ATOM 911 CH2 TRP A 56 14.241 12.510 -9.988 1.00 0.00 C ATOM 0 H TRP A 56 12.403 8.754 -3.382 1.00 0.00 H new ATOM 0 HA TRP A 56 13.687 11.288 -3.882 1.00 0.00 H new ATOM 0 HB2 TRP A 56 14.128 8.914 -4.890 1.00 0.00 H new ATOM 0 HB3 TRP A 56 12.778 9.251 -5.955 1.00 0.00 H new ATOM 0 HD1 TRP A 56 16.389 10.588 -5.140 1.00 0.00 H new ATOM 0 HE1 TRP A 56 17.362 12.057 -7.098 1.00 0.00 H new ATOM 0 HE3 TRP A 56 12.161 10.619 -8.042 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 16.283 13.033 -9.549 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 12.198 11.851 -10.186 1.00 0.00 H new ATOM 0 HH2 TRP A 56 14.230 13.044 -10.927 1.00 0.00 H new ATOM 922 N ILE A 57 10.579 11.199 -4.905 1.00 0.00 N ATOM 923 CA ILE A 57 9.419 12.154 -4.968 1.00 0.00 C ATOM 924 C ILE A 57 9.252 13.133 -3.722 1.00 0.00 C ATOM 925 O ILE A 57 8.428 14.049 -3.781 1.00 0.00 O ATOM 926 CB ILE A 57 8.160 11.299 -5.316 1.00 0.00 C ATOM 927 CG1 ILE A 57 8.178 10.659 -6.739 1.00 0.00 C ATOM 928 CG2 ILE A 57 6.784 11.917 -5.072 1.00 0.00 C ATOM 929 CD1 ILE A 57 8.138 11.603 -7.935 1.00 0.00 C ATOM 0 H ILE A 57 10.303 10.217 -4.915 1.00 0.00 H new ATOM 0 HA ILE A 57 9.601 12.892 -5.749 1.00 0.00 H new ATOM 0 HB ILE A 57 8.278 10.524 -4.559 1.00 0.00 H new ATOM 0 HG12 ILE A 57 9.077 10.049 -6.822 1.00 0.00 H new ATOM 0 HG13 ILE A 57 7.326 9.983 -6.815 1.00 0.00 H new ATOM 0 HG21 ILE A 57 6.010 11.206 -5.360 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.677 12.161 -4.015 1.00 0.00 H new ATOM 0 HG23 ILE A 57 6.682 12.825 -5.666 1.00 0.00 H new ATOM 0 HD11 ILE A 57 8.156 11.023 -8.857 1.00 0.00 H new ATOM 0 HD12 ILE A 57 7.226 12.198 -7.898 1.00 0.00 H new ATOM 0 HD13 ILE A 57 9.004 12.264 -7.906 1.00 0.00 H new ATOM 941 N GLY A 58 10.044 12.997 -2.653 1.00 0.00 N ATOM 942 CA GLY A 58 10.171 14.023 -1.598 1.00 0.00 C ATOM 943 C GLY A 58 11.516 14.779 -1.480 1.00 0.00 C ATOM 944 O GLY A 58 11.481 15.928 -1.047 1.00 0.00 O ATOM 0 H GLY A 58 10.620 12.171 -2.489 1.00 0.00 H new ATOM 0 HA2 GLY A 58 9.385 14.762 -1.754 1.00 0.00 H new ATOM 0 HA3 GLY A 58 9.972 13.543 -0.640 1.00 0.00 H new ATOM 948 N THR A 59 12.667 14.185 -1.845 1.00 0.00 N ATOM 949 CA THR A 59 14.029 14.788 -1.640 1.00 0.00 C ATOM 950 C THR A 59 14.198 16.273 -2.119 1.00 0.00 C ATOM 951 O THR A 59 14.690 17.112 -1.364 1.00 0.00 O ATOM 952 CB THR A 59 15.113 13.874 -2.323 1.00 0.00 C ATOM 953 OG1 THR A 59 14.976 12.510 -1.948 1.00 0.00 O ATOM 954 CG2 THR A 59 16.551 14.231 -1.957 1.00 0.00 C ATOM 0 H THR A 59 12.696 13.269 -2.293 1.00 0.00 H new ATOM 0 HA THR A 59 14.164 14.832 -0.559 1.00 0.00 H new ATOM 0 HB THR A 59 14.935 14.038 -3.386 1.00 0.00 H new ATOM 0 HG1 THR A 59 14.027 12.267 -1.937 1.00 0.00 H new ATOM 0 HG21 THR A 59 17.235 13.554 -2.469 1.00 0.00 H new ATOM 0 HG22 THR A 59 16.760 15.257 -2.261 1.00 0.00 H new ATOM 0 HG23 THR A 59 16.686 14.137 -0.880 1.00 0.00 H new ATOM 962 N ALA A 60 13.762 16.547 -3.355 1.00 0.00 N ATOM 963 CA ALA A 60 13.567 17.927 -3.864 1.00 0.00 C ATOM 964 C ALA A 60 12.100 18.263 -4.287 1.00 0.00 C ATOM 965 O ALA A 60 11.670 19.403 -4.100 1.00 0.00 O ATOM 966 CB ALA A 60 14.549 18.145 -5.023 1.00 0.00 C ATOM 0 H ALA A 60 13.532 15.824 -4.037 1.00 0.00 H new ATOM 0 HA ALA A 60 13.768 18.616 -3.043 1.00 0.00 H new ATOM 0 HB1 ALA A 60 14.428 19.154 -5.418 1.00 0.00 H new ATOM 0 HB2 ALA A 60 15.570 18.016 -4.664 1.00 0.00 H new ATOM 0 HB3 ALA A 60 14.348 17.420 -5.812 1.00 0.00 H new ATOM 972 N ALA A 61 11.334 17.299 -4.827 1.00 0.00 N ATOM 973 CA ALA A 61 9.928 17.504 -5.232 1.00 0.00 C ATOM 974 C ALA A 61 8.883 17.901 -4.157 1.00 0.00 C ATOM 975 O ALA A 61 7.904 18.550 -4.523 1.00 0.00 O ATOM 976 CB ALA A 61 9.507 16.241 -5.987 1.00 0.00 C ATOM 0 H ALA A 61 11.672 16.352 -4.996 1.00 0.00 H new ATOM 0 HA ALA A 61 9.924 18.410 -5.838 1.00 0.00 H new ATOM 0 HB1 ALA A 61 8.471 16.339 -6.311 1.00 0.00 H new ATOM 0 HB2 ALA A 61 10.148 16.107 -6.858 1.00 0.00 H new ATOM 0 HB3 ALA A 61 9.602 15.376 -5.330 1.00 0.00 H new ATOM 982 N TYR A 62 9.104 17.582 -2.872 1.00 0.00 N ATOM 983 CA TYR A 62 8.237 18.032 -1.746 1.00 0.00 C ATOM 984 C TYR A 62 7.845 19.538 -1.717 1.00 0.00 C ATOM 985 O TYR A 62 6.664 19.823 -1.535 1.00 0.00 O ATOM 986 CB TYR A 62 8.889 17.590 -0.415 1.00 0.00 C ATOM 987 CG TYR A 62 8.005 17.665 0.844 1.00 0.00 C ATOM 988 CD1 TYR A 62 6.850 16.872 0.973 1.00 0.00 C ATOM 989 CD2 TYR A 62 8.364 18.503 1.909 1.00 0.00 C ATOM 990 CE1 TYR A 62 6.074 16.929 2.132 1.00 0.00 C ATOM 991 CE2 TYR A 62 7.587 18.555 3.069 1.00 0.00 C ATOM 992 CZ TYR A 62 6.443 17.769 3.180 1.00 0.00 C ATOM 993 OH TYR A 62 5.671 17.861 4.300 1.00 0.00 O ATOM 0 H TYR A 62 9.889 17.003 -2.573 1.00 0.00 H new ATOM 0 HA TYR A 62 7.275 17.545 -1.905 1.00 0.00 H new ATOM 0 HB2 TYR A 62 9.233 16.562 -0.529 1.00 0.00 H new ATOM 0 HB3 TYR A 62 9.773 18.205 -0.248 1.00 0.00 H new ATOM 0 HD1 TYR A 62 6.561 16.213 0.168 1.00 0.00 H new ATOM 0 HD2 TYR A 62 9.251 19.115 1.832 1.00 0.00 H new ATOM 0 HE1 TYR A 62 5.186 16.321 2.216 1.00 0.00 H new ATOM 0 HE2 TYR A 62 7.874 19.206 3.881 1.00 0.00 H new ATOM 0 HH TYR A 62 4.744 17.632 4.078 1.00 0.00 H new ATOM 1003 N THR A 63 8.779 20.475 -1.949 1.00 0.00 N ATOM 1004 CA THR A 63 8.426 21.923 -2.087 1.00 0.00 C ATOM 1005 C THR A 63 7.455 22.290 -3.260 1.00 0.00 C ATOM 1006 O THR A 63 6.540 23.093 -3.058 1.00 0.00 O ATOM 1007 CB THR A 63 9.705 22.786 -1.999 1.00 0.00 C ATOM 1008 OG1 THR A 63 9.352 24.146 -1.775 1.00 0.00 O ATOM 1009 CG2 THR A 63 10.645 22.785 -3.194 1.00 0.00 C ATOM 0 H THR A 63 9.774 20.274 -2.046 1.00 0.00 H new ATOM 0 HA THR A 63 7.795 22.172 -1.234 1.00 0.00 H new ATOM 0 HB THR A 63 10.250 22.313 -1.182 1.00 0.00 H new ATOM 0 HG1 THR A 63 10.165 24.690 -1.718 1.00 0.00 H new ATOM 0 HG21 THR A 63 11.496 23.434 -2.988 1.00 0.00 H new ATOM 0 HG22 THR A 63 10.998 21.770 -3.378 1.00 0.00 H new ATOM 0 HG23 THR A 63 10.115 23.150 -4.074 1.00 0.00 H new ATOM 1017 N ALA A 64 7.603 21.653 -4.440 1.00 0.00 N ATOM 1018 CA ALA A 64 6.588 21.752 -5.524 1.00 0.00 C ATOM 1019 C ALA A 64 5.262 20.965 -5.269 1.00 0.00 C ATOM 1020 O ALA A 64 4.175 21.489 -5.524 1.00 0.00 O ATOM 1021 CB ALA A 64 7.272 21.303 -6.825 1.00 0.00 C ATOM 0 H ALA A 64 8.406 21.068 -4.671 1.00 0.00 H new ATOM 0 HA ALA A 64 6.253 22.788 -5.578 1.00 0.00 H new ATOM 0 HB1 ALA A 64 6.560 21.360 -7.649 1.00 0.00 H new ATOM 0 HB2 ALA A 64 8.121 21.954 -7.033 1.00 0.00 H new ATOM 0 HB3 ALA A 64 7.620 20.276 -6.717 1.00 0.00 H new ATOM 1027 N TRP A 65 5.361 19.735 -4.746 1.00 0.00 N ATOM 1028 CA TRP A 65 4.209 18.934 -4.271 1.00 0.00 C ATOM 1029 C TRP A 65 3.319 19.578 -3.159 1.00 0.00 C ATOM 1030 O TRP A 65 2.095 19.505 -3.255 1.00 0.00 O ATOM 1031 CB TRP A 65 4.770 17.553 -3.830 1.00 0.00 C ATOM 1032 CG TRP A 65 3.871 16.383 -4.302 1.00 0.00 C ATOM 1033 CD1 TRP A 65 4.072 15.627 -5.479 1.00 0.00 C ATOM 1034 CD2 TRP A 65 2.682 15.900 -3.753 1.00 0.00 C ATOM 1035 NE1 TRP A 65 3.041 14.703 -5.692 1.00 0.00 N ATOM 1036 CE2 TRP A 65 2.192 14.890 -4.620 1.00 0.00 C ATOM 1037 CE3 TRP A 65 1.942 16.260 -2.579 1.00 0.00 C ATOM 1038 CZ2 TRP A 65 0.973 14.235 -4.324 1.00 0.00 C ATOM 1039 CZ3 TRP A 65 0.754 15.591 -2.311 1.00 0.00 C ATOM 1040 CH2 TRP A 65 0.275 14.588 -3.177 1.00 0.00 C ATOM 0 H TRP A 65 6.255 19.255 -4.637 1.00 0.00 H new ATOM 0 HA TRP A 65 3.508 18.855 -5.102 1.00 0.00 H new ATOM 0 HB2 TRP A 65 5.774 17.424 -4.234 1.00 0.00 H new ATOM 0 HB3 TRP A 65 4.857 17.527 -2.744 1.00 0.00 H new ATOM 0 HD1 TRP A 65 4.920 15.747 -6.137 1.00 0.00 H new ATOM 0 HE1 TRP A 65 2.941 14.043 -6.463 1.00 0.00 H new ATOM 0 HE3 TRP A 65 2.300 17.035 -1.917 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 0.590 13.469 -4.983 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 0.189 15.844 -1.426 1.00 0.00 H new ATOM 0 HH2 TRP A 65 -0.652 14.085 -2.944 1.00 0.00 H new ATOM 1051 N LYS A 66 3.931 20.216 -2.155 1.00 0.00 N ATOM 1052 CA LYS A 66 3.225 21.003 -1.108 1.00 0.00 C ATOM 1053 C LYS A 66 2.442 22.264 -1.597 1.00 0.00 C ATOM 1054 O LYS A 66 1.383 22.554 -1.038 1.00 0.00 O ATOM 1055 CB LYS A 66 4.266 21.389 -0.018 1.00 0.00 C ATOM 1056 CG LYS A 66 4.713 20.219 0.887 1.00 0.00 C ATOM 1057 CD LYS A 66 3.695 19.797 1.950 1.00 0.00 C ATOM 1058 CE LYS A 66 3.615 20.748 3.147 1.00 0.00 C ATOM 1059 NZ LYS A 66 2.538 20.253 4.037 1.00 0.00 N ATOM 0 H LYS A 66 4.944 20.207 -2.035 1.00 0.00 H new ATOM 0 HA LYS A 66 2.437 20.358 -0.720 1.00 0.00 H new ATOM 0 HB2 LYS A 66 5.145 21.810 -0.506 1.00 0.00 H new ATOM 0 HB3 LYS A 66 3.843 22.174 0.608 1.00 0.00 H new ATOM 0 HG2 LYS A 66 4.937 19.358 0.258 1.00 0.00 H new ATOM 0 HG3 LYS A 66 5.641 20.499 1.385 1.00 0.00 H new ATOM 0 HD2 LYS A 66 2.710 19.727 1.488 1.00 0.00 H new ATOM 0 HD3 LYS A 66 3.951 18.800 2.308 1.00 0.00 H new ATOM 0 HE2 LYS A 66 4.567 20.778 3.677 1.00 0.00 H new ATOM 0 HE3 LYS A 66 3.402 21.764 2.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 2.490 20.849 4.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 1.628 20.292 3.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 2.740 19.271 4.313 1.00 0.00 H new ATOM 1073 N ALA A 67 2.912 22.972 -2.641 1.00 0.00 N ATOM 1074 CA ALA A 67 2.050 23.901 -3.414 1.00 0.00 C ATOM 1075 C ALA A 67 0.881 23.241 -4.224 1.00 0.00 C ATOM 1076 O ALA A 67 -0.206 23.820 -4.266 1.00 0.00 O ATOM 1077 CB ALA A 67 2.975 24.727 -4.317 1.00 0.00 C ATOM 0 H ALA A 67 3.876 22.923 -2.971 1.00 0.00 H new ATOM 0 HA ALA A 67 1.513 24.524 -2.698 1.00 0.00 H new ATOM 0 HB1 ALA A 67 2.380 25.426 -4.905 1.00 0.00 H new ATOM 0 HB2 ALA A 67 3.683 25.282 -3.702 1.00 0.00 H new ATOM 0 HB3 ALA A 67 3.520 24.061 -4.986 1.00 0.00 H new ATOM 1083 N LYS A 68 1.081 22.061 -4.841 1.00 0.00 N ATOM 1084 CA LYS A 68 0.009 21.352 -5.590 1.00 0.00 C ATOM 1085 C LYS A 68 -1.081 20.630 -4.710 1.00 0.00 C ATOM 1086 O LYS A 68 -2.261 20.713 -5.054 1.00 0.00 O ATOM 1087 CB LYS A 68 0.706 20.343 -6.545 1.00 0.00 C ATOM 1088 CG LYS A 68 1.547 20.999 -7.673 1.00 0.00 C ATOM 1089 CD LYS A 68 2.635 20.035 -8.168 1.00 0.00 C ATOM 1090 CE LYS A 68 3.582 20.605 -9.240 1.00 0.00 C ATOM 1091 NZ LYS A 68 2.922 20.816 -10.562 1.00 0.00 N ATOM 0 H LYS A 68 1.976 21.572 -4.839 1.00 0.00 H new ATOM 0 HA LYS A 68 -0.564 22.108 -6.127 1.00 0.00 H new ATOM 0 HB2 LYS A 68 1.354 19.694 -5.957 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -0.054 19.707 -6.999 1.00 0.00 H new ATOM 0 HG2 LYS A 68 0.897 21.279 -8.502 1.00 0.00 H new ATOM 0 HG3 LYS A 68 2.007 21.916 -7.305 1.00 0.00 H new ATOM 0 HD2 LYS A 68 3.231 19.716 -7.313 1.00 0.00 H new ATOM 0 HD3 LYS A 68 2.152 19.144 -8.570 1.00 0.00 H new ATOM 0 HE2 LYS A 68 3.987 21.554 -8.889 1.00 0.00 H new ATOM 0 HE3 LYS A 68 4.425 19.926 -9.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 3.496 21.466 -11.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 2.833 19.905 -11.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 1.977 21.225 -10.417 1.00 0.00 H new ATOM 1105 N HIS A 69 -0.705 19.915 -3.636 1.00 0.00 N ATOM 1106 CA HIS A 69 -1.664 19.283 -2.678 1.00 0.00 C ATOM 1107 C HIS A 69 -1.217 19.553 -1.174 1.00 0.00 C ATOM 1108 O HIS A 69 -0.016 19.705 -0.933 1.00 0.00 O ATOM 1109 CB HIS A 69 -1.752 17.763 -2.968 1.00 0.00 C ATOM 1110 CG HIS A 69 -3.027 17.259 -3.676 1.00 0.00 C ATOM 1111 ND1 HIS A 69 -3.745 16.169 -3.197 1.00 0.00 N ATOM 1112 CD2 HIS A 69 -3.628 17.713 -4.886 1.00 0.00 C ATOM 1113 CE1 HIS A 69 -4.740 16.070 -4.131 1.00 0.00 C ATOM 1114 NE2 HIS A 69 -4.747 16.947 -5.180 1.00 0.00 N ATOM 0 H HIS A 69 0.273 19.751 -3.396 1.00 0.00 H new ATOM 0 HA HIS A 69 -2.651 19.726 -2.811 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -0.893 17.484 -3.578 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -1.657 17.231 -2.021 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -3.265 18.534 -5.487 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -5.505 15.313 -4.041 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -5.396 17.018 -5.963 1.00 0.00 H new ATOM 1123 N PRO A 70 -2.114 19.593 -0.147 1.00 0.00 N ATOM 1124 CA PRO A 70 -1.797 20.237 1.186 1.00 0.00 C ATOM 1125 C PRO A 70 -0.757 19.531 2.083 1.00 0.00 C ATOM 1126 O PRO A 70 0.399 19.961 2.122 1.00 0.00 O ATOM 1127 CB PRO A 70 -3.206 20.450 1.807 1.00 0.00 C ATOM 1128 CG PRO A 70 -4.077 19.348 1.151 1.00 0.00 C ATOM 1129 CD PRO A 70 -3.564 19.338 -0.299 1.00 0.00 C ATOM 0 HA PRO A 70 -1.244 21.168 1.061 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -3.183 20.347 2.892 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -3.592 21.446 1.589 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -3.942 18.381 1.636 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -5.140 19.585 1.204 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -3.756 18.383 -0.787 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -4.047 20.107 -0.902 1.00 0.00 H new ATOM 1137 N ASP A 71 -1.114 18.464 2.802 1.00 0.00 N ATOM 1138 CA ASP A 71 -0.157 17.377 3.126 1.00 0.00 C ATOM 1139 C ASP A 71 -0.877 16.030 2.833 1.00 0.00 C ATOM 1140 O ASP A 71 -1.364 15.342 3.734 1.00 0.00 O ATOM 1141 CB ASP A 71 0.335 17.533 4.574 1.00 0.00 C ATOM 1142 CG ASP A 71 1.668 16.829 4.829 1.00 0.00 C ATOM 1143 OD1 ASP A 71 2.703 17.334 4.339 1.00 0.00 O ATOM 1144 OD2 ASP A 71 1.698 15.785 5.508 1.00 0.00 O ATOM 0 H ASP A 71 -2.053 18.320 3.174 1.00 0.00 H new ATOM 0 HA ASP A 71 0.744 17.414 2.514 1.00 0.00 H new ATOM 0 HB2 ASP A 71 0.440 18.593 4.804 1.00 0.00 H new ATOM 0 HB3 ASP A 71 -0.417 17.132 5.253 1.00 0.00 H new ATOM 1149 N GLU A 72 -0.970 15.681 1.538 1.00 0.00 N ATOM 1150 CA GLU A 72 -1.473 14.350 1.119 1.00 0.00 C ATOM 1151 C GLU A 72 -0.352 13.256 1.093 1.00 0.00 C ATOM 1152 O GLU A 72 -0.536 12.195 1.687 1.00 0.00 O ATOM 1153 CB GLU A 72 -2.202 14.457 -0.241 1.00 0.00 C ATOM 1154 CG GLU A 72 -3.188 13.299 -0.481 1.00 0.00 C ATOM 1155 CD GLU A 72 -3.322 12.826 -1.915 1.00 0.00 C ATOM 1156 OE1 GLU A 72 -2.364 12.232 -2.451 1.00 0.00 O ATOM 1157 OE2 GLU A 72 -4.408 12.983 -2.510 1.00 0.00 O ATOM 0 H GLU A 72 -0.707 16.292 0.765 1.00 0.00 H new ATOM 0 HA GLU A 72 -2.189 14.021 1.872 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -2.742 15.403 -0.286 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -1.464 14.473 -1.043 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -2.879 12.452 0.132 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -4.172 13.607 -0.128 1.00 0.00 H new ATOM 1164 N LYS A 73 0.776 13.509 0.408 1.00 0.00 N ATOM 1165 CA LYS A 73 1.980 12.649 0.471 1.00 0.00 C ATOM 1166 C LYS A 73 2.686 12.700 1.860 1.00 0.00 C ATOM 1167 O LYS A 73 2.851 13.778 2.438 1.00 0.00 O ATOM 1168 CB LYS A 73 2.939 13.116 -0.665 1.00 0.00 C ATOM 1169 CG LYS A 73 4.037 12.085 -0.980 1.00 0.00 C ATOM 1170 CD LYS A 73 5.279 12.643 -1.682 1.00 0.00 C ATOM 1171 CE LYS A 73 6.364 13.215 -0.750 1.00 0.00 C ATOM 1172 NZ LYS A 73 7.148 12.161 -0.033 1.00 0.00 N ATOM 0 H LYS A 73 0.883 14.316 -0.207 1.00 0.00 H new ATOM 0 HA LYS A 73 1.689 11.607 0.335 1.00 0.00 H new ATOM 0 HB2 LYS A 73 2.359 13.309 -1.567 1.00 0.00 H new ATOM 0 HB3 LYS A 73 3.404 14.059 -0.377 1.00 0.00 H new ATOM 0 HG2 LYS A 73 4.348 11.614 -0.048 1.00 0.00 H new ATOM 0 HG3 LYS A 73 3.608 11.302 -1.605 1.00 0.00 H new ATOM 0 HD2 LYS A 73 5.722 11.850 -2.284 1.00 0.00 H new ATOM 0 HD3 LYS A 73 4.965 13.428 -2.370 1.00 0.00 H new ATOM 0 HE2 LYS A 73 7.047 13.831 -1.335 1.00 0.00 H new ATOM 0 HE3 LYS A 73 5.894 13.870 -0.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 7.904 12.609 0.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 6.518 11.631 0.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 7.568 11.509 -0.726 1.00 0.00 H new ATOM 1186 N PHE A 74 3.131 11.539 2.364 1.00 0.00 N ATOM 1187 CA PHE A 74 3.881 11.473 3.650 1.00 0.00 C ATOM 1188 C PHE A 74 5.301 12.143 3.561 1.00 0.00 C ATOM 1189 O PHE A 74 5.971 11.943 2.541 1.00 0.00 O ATOM 1190 CB PHE A 74 3.987 9.972 4.036 1.00 0.00 C ATOM 1191 CG PHE A 74 4.386 9.722 5.498 1.00 0.00 C ATOM 1192 CD1 PHE A 74 3.416 9.747 6.513 1.00 0.00 C ATOM 1193 CD2 PHE A 74 5.727 9.499 5.852 1.00 0.00 C ATOM 1194 CE1 PHE A 74 3.778 9.572 7.849 1.00 0.00 C ATOM 1195 CE2 PHE A 74 6.089 9.326 7.189 1.00 0.00 C ATOM 1196 CZ PHE A 74 5.115 9.363 8.185 1.00 0.00 C ATOM 0 H PHE A 74 2.992 10.635 1.913 1.00 0.00 H new ATOM 0 HA PHE A 74 3.348 12.038 4.415 1.00 0.00 H new ATOM 0 HB2 PHE A 74 3.027 9.491 3.846 1.00 0.00 H new ATOM 0 HB3 PHE A 74 4.718 9.492 3.385 1.00 0.00 H new ATOM 0 HD1 PHE A 74 2.379 9.903 6.257 1.00 0.00 H new ATOM 0 HD2 PHE A 74 6.484 9.461 5.083 1.00 0.00 H new ATOM 0 HE1 PHE A 74 3.024 9.598 8.622 1.00 0.00 H new ATOM 0 HE2 PHE A 74 7.124 9.163 7.452 1.00 0.00 H new ATOM 0 HZ PHE A 74 5.396 9.230 9.219 1.00 0.00 H new ATOM 1206 N PRO A 75 5.824 12.899 4.568 1.00 0.00 N ATOM 1207 CA PRO A 75 7.191 13.520 4.478 1.00 0.00 C ATOM 1208 C PRO A 75 8.379 12.538 4.648 1.00 0.00 C ATOM 1209 O PRO A 75 9.090 12.518 5.660 1.00 0.00 O ATOM 1210 CB PRO A 75 7.102 14.639 5.549 1.00 0.00 C ATOM 1211 CG PRO A 75 6.094 14.108 6.592 1.00 0.00 C ATOM 1212 CD PRO A 75 5.059 13.346 5.753 1.00 0.00 C ATOM 0 HA PRO A 75 7.423 13.896 3.482 1.00 0.00 H new ATOM 0 HB2 PRO A 75 8.075 14.832 6.001 1.00 0.00 H new ATOM 0 HB3 PRO A 75 6.762 15.578 5.113 1.00 0.00 H new ATOM 0 HG2 PRO A 75 6.578 13.455 7.318 1.00 0.00 H new ATOM 0 HG3 PRO A 75 5.633 14.922 7.152 1.00 0.00 H new ATOM 0 HD2 PRO A 75 4.643 12.501 6.302 1.00 0.00 H new ATOM 0 HD3 PRO A 75 4.223 13.986 5.471 1.00 0.00 H new ATOM 1220 N ALA A 76 8.607 11.750 3.587 1.00 0.00 N ATOM 1221 CA ALA A 76 9.683 10.741 3.542 1.00 0.00 C ATOM 1222 C ALA A 76 11.000 11.281 2.910 1.00 0.00 C ATOM 1223 O ALA A 76 11.006 11.857 1.815 1.00 0.00 O ATOM 1224 CB ALA A 76 9.136 9.557 2.729 1.00 0.00 C ATOM 0 H ALA A 76 8.051 11.792 2.733 1.00 0.00 H new ATOM 0 HA ALA A 76 9.952 10.449 4.557 1.00 0.00 H new ATOM 0 HB1 ALA A 76 9.896 8.778 2.664 1.00 0.00 H new ATOM 0 HB2 ALA A 76 8.248 9.158 3.220 1.00 0.00 H new ATOM 0 HB3 ALA A 76 8.876 9.894 1.726 1.00 0.00 H new ATOM 1230 N PHE A 77 12.108 11.038 3.617 1.00 0.00 N ATOM 1231 CA PHE A 77 13.483 11.319 3.128 1.00 0.00 C ATOM 1232 C PHE A 77 14.202 10.033 2.576 1.00 0.00 C ATOM 1233 O PHE A 77 13.807 8.922 2.954 1.00 0.00 O ATOM 1234 CB PHE A 77 14.266 12.003 4.289 1.00 0.00 C ATOM 1235 CG PHE A 77 14.741 11.101 5.445 1.00 0.00 C ATOM 1236 CD1 PHE A 77 13.886 10.777 6.511 1.00 0.00 C ATOM 1237 CD2 PHE A 77 16.028 10.539 5.420 1.00 0.00 C ATOM 1238 CE1 PHE A 77 14.306 9.907 7.520 1.00 0.00 C ATOM 1239 CE2 PHE A 77 16.445 9.665 6.424 1.00 0.00 C ATOM 1240 CZ PHE A 77 15.585 9.352 7.474 1.00 0.00 C ATOM 0 H PHE A 77 12.087 10.637 4.555 1.00 0.00 H new ATOM 0 HA PHE A 77 13.442 11.991 2.271 1.00 0.00 H new ATOM 0 HB2 PHE A 77 15.140 12.495 3.863 1.00 0.00 H new ATOM 0 HB3 PHE A 77 13.633 12.785 4.709 1.00 0.00 H new ATOM 0 HD1 PHE A 77 12.895 11.204 6.551 1.00 0.00 H new ATOM 0 HD2 PHE A 77 16.703 10.786 4.614 1.00 0.00 H new ATOM 0 HE1 PHE A 77 13.641 9.664 8.335 1.00 0.00 H new ATOM 0 HE2 PHE A 77 17.434 9.232 6.387 1.00 0.00 H new ATOM 0 HZ PHE A 77 15.909 8.679 8.254 1.00 0.00 H new ATOM 1250 N PRO A 78 15.284 10.107 1.753 1.00 0.00 N ATOM 1251 CA PRO A 78 16.047 8.886 1.327 1.00 0.00 C ATOM 1252 C PRO A 78 17.020 8.367 2.419 1.00 0.00 C ATOM 1253 O PRO A 78 18.068 8.966 2.684 1.00 0.00 O ATOM 1254 CB PRO A 78 16.746 9.393 0.037 1.00 0.00 C ATOM 1255 CG PRO A 78 16.989 10.898 0.299 1.00 0.00 C ATOM 1256 CD PRO A 78 15.740 11.342 1.081 1.00 0.00 C ATOM 0 HA PRO A 78 15.426 8.007 1.156 1.00 0.00 H new ATOM 0 HB2 PRO A 78 17.682 8.864 -0.142 1.00 0.00 H new ATOM 0 HB3 PRO A 78 16.120 9.238 -0.842 1.00 0.00 H new ATOM 0 HG2 PRO A 78 17.900 11.062 0.874 1.00 0.00 H new ATOM 0 HG3 PRO A 78 17.096 11.454 -0.632 1.00 0.00 H new ATOM 0 HD2 PRO A 78 15.977 12.125 1.802 1.00 0.00 H new ATOM 0 HD3 PRO A 78 14.974 11.742 0.417 1.00 0.00 H new ATOM 1264 N GLY A 79 16.642 7.245 3.052 1.00 0.00 N ATOM 1265 CA GLY A 79 17.405 6.666 4.173 1.00 0.00 C ATOM 1266 C GLY A 79 17.371 5.143 4.146 1.00 0.00 C ATOM 1267 O GLY A 79 16.716 4.473 4.937 1.00 0.00 O ATOM 0 H GLY A 79 15.806 6.716 2.805 1.00 0.00 H new ATOM 0 HA2 GLY A 79 18.439 7.008 4.126 1.00 0.00 H new ATOM 0 HA3 GLY A 79 16.994 7.023 5.117 1.00 0.00 H new