USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 313 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 26 SER OG : rot 180:sc=-0.000426 USER MOD Set 1.2: A 30 MET CE :methyl -167:sc= 0 (180deg=-0.0963) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 25:sc= 0.457 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 27:sc= 0.713 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -42:sc= 0.7 USER MOD Single : A 12 HIS : no HD1:sc= -2.07! K(o=-2.1!,f=-1.2) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.877 USER MOD Single : A 16 SER OG : rot -34:sc= 0.096 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -119:sc= -0.366 (180deg=-1.56!) USER MOD Single : A 27 THR OG1 : rot -170:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.422 X(o=-0.42,f=-0.82) USER MOD Single : A 36 THR OG1 : rot 27:sc= 0.209 USER MOD Single : A 39 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0889) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot -50:sc= 0.573 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.415 -28.797 -15.717 1.00 0.00 N ATOM 2 CA GLY A 1 -0.980 -27.544 -15.253 1.00 0.00 C ATOM 3 C GLY A 1 -2.239 -27.746 -14.433 1.00 0.00 C ATOM 4 O GLY A 1 -3.277 -28.141 -14.963 1.00 0.00 O ATOM 0 H1 GLY A 1 0.443 -28.606 -16.272 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.173 -29.393 -14.899 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.110 -29.292 -16.312 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.240 -27.015 -14.653 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.206 -26.911 -16.111 1.00 0.00 H new ATOM 8 N SER A 2 -2.148 -27.474 -13.135 1.00 0.00 N ATOM 9 CA SER A 2 -3.287 -27.633 -12.239 1.00 0.00 C ATOM 10 C SER A 2 -4.189 -26.403 -12.283 1.00 0.00 C ATOM 11 O SER A 2 -3.746 -25.285 -12.018 1.00 0.00 O ATOM 12 CB SER A 2 -2.807 -27.876 -10.807 1.00 0.00 C ATOM 13 OG SER A 2 -2.191 -26.717 -10.272 1.00 0.00 O ATOM 0 H SER A 2 -1.297 -27.142 -12.681 1.00 0.00 H new ATOM 0 HA SER A 2 -3.862 -28.496 -12.573 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.651 -28.165 -10.181 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.101 -28.706 -10.793 1.00 0.00 H new ATOM 0 HG SER A 2 -2.537 -25.922 -10.729 1.00 0.00 H new ATOM 19 N SER A 3 -5.457 -26.618 -12.620 1.00 0.00 N ATOM 20 CA SER A 3 -6.421 -25.527 -12.703 1.00 0.00 C ATOM 21 C SER A 3 -7.835 -26.030 -12.431 1.00 0.00 C ATOM 22 O SER A 3 -8.234 -27.089 -12.915 1.00 0.00 O ATOM 23 CB SER A 3 -6.359 -24.867 -14.082 1.00 0.00 C ATOM 24 OG SER A 3 -7.509 -24.074 -14.320 1.00 0.00 O ATOM 0 H SER A 3 -5.840 -27.537 -12.840 1.00 0.00 H new ATOM 0 HA SER A 3 -6.164 -24.789 -11.943 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.465 -24.247 -14.152 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.276 -25.634 -14.852 1.00 0.00 H new ATOM 0 HG SER A 3 -7.444 -23.662 -15.207 1.00 0.00 H new ATOM 30 N GLY A 4 -8.590 -25.262 -11.651 1.00 0.00 N ATOM 31 CA GLY A 4 -9.951 -25.646 -11.326 1.00 0.00 C ATOM 32 C GLY A 4 -10.838 -24.450 -11.039 1.00 0.00 C ATOM 33 O GLY A 4 -11.698 -24.099 -11.846 1.00 0.00 O ATOM 0 H GLY A 4 -8.283 -24.381 -11.239 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.372 -26.216 -12.154 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.942 -26.305 -10.457 1.00 0.00 H new ATOM 37 N SER A 5 -10.629 -23.823 -9.886 1.00 0.00 N ATOM 38 CA SER A 5 -11.419 -22.663 -9.492 1.00 0.00 C ATOM 39 C SER A 5 -10.770 -21.937 -8.318 1.00 0.00 C ATOM 40 O SER A 5 -10.605 -22.503 -7.237 1.00 0.00 O ATOM 41 CB SER A 5 -12.840 -23.091 -9.119 1.00 0.00 C ATOM 42 OG SER A 5 -12.847 -23.853 -7.924 1.00 0.00 O ATOM 0 H SER A 5 -9.919 -24.099 -9.208 1.00 0.00 H new ATOM 0 HA SER A 5 -11.463 -21.979 -10.340 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.468 -22.209 -8.995 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.271 -23.678 -9.930 1.00 0.00 H new ATOM 0 HG SER A 5 -12.081 -23.597 -7.369 1.00 0.00 H new ATOM 48 N SER A 6 -10.404 -20.678 -8.538 1.00 0.00 N ATOM 49 CA SER A 6 -9.769 -19.874 -7.501 1.00 0.00 C ATOM 50 C SER A 6 -9.972 -18.385 -7.767 1.00 0.00 C ATOM 51 O SER A 6 -9.467 -17.845 -8.751 1.00 0.00 O ATOM 52 CB SER A 6 -8.275 -20.191 -7.423 1.00 0.00 C ATOM 53 OG SER A 6 -7.664 -19.508 -6.342 1.00 0.00 O ATOM 0 H SER A 6 -10.537 -20.193 -9.425 1.00 0.00 H new ATOM 0 HA SER A 6 -10.235 -20.122 -6.548 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.134 -21.265 -7.305 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.791 -19.907 -8.357 1.00 0.00 H new ATOM 0 HG SER A 6 -6.710 -19.729 -6.313 1.00 0.00 H new ATOM 59 N GLY A 7 -10.715 -17.727 -6.883 1.00 0.00 N ATOM 60 CA GLY A 7 -10.972 -16.308 -7.039 1.00 0.00 C ATOM 61 C GLY A 7 -12.416 -15.945 -6.754 1.00 0.00 C ATOM 62 O GLY A 7 -13.057 -15.248 -7.542 1.00 0.00 O ATOM 0 H GLY A 7 -11.144 -18.152 -6.061 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.321 -15.748 -6.368 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.718 -16.006 -8.055 1.00 0.00 H new ATOM 66 N THR A 8 -12.932 -16.420 -5.625 1.00 0.00 N ATOM 67 CA THR A 8 -14.310 -16.145 -5.239 1.00 0.00 C ATOM 68 C THR A 8 -14.390 -15.657 -3.797 1.00 0.00 C ATOM 69 O THR A 8 -15.289 -16.042 -3.050 1.00 0.00 O ATOM 70 CB THR A 8 -15.198 -17.393 -5.396 1.00 0.00 C ATOM 71 OG1 THR A 8 -16.565 -17.058 -5.134 1.00 0.00 O ATOM 72 CG2 THR A 8 -14.751 -18.498 -4.451 1.00 0.00 C ATOM 0 H THR A 8 -12.416 -16.998 -4.961 1.00 0.00 H new ATOM 0 HA THR A 8 -14.674 -15.363 -5.906 1.00 0.00 H new ATOM 0 HB THR A 8 -15.103 -17.753 -6.421 1.00 0.00 H new ATOM 0 HG1 THR A 8 -16.613 -16.461 -4.358 1.00 0.00 H new ATOM 0 HG21 THR A 8 -15.393 -19.369 -4.580 1.00 0.00 H new ATOM 0 HG22 THR A 8 -13.719 -18.771 -4.673 1.00 0.00 H new ATOM 0 HG23 THR A 8 -14.820 -18.146 -3.422 1.00 0.00 H new ATOM 80 N GLY A 9 -13.444 -14.805 -3.411 1.00 0.00 N ATOM 81 CA GLY A 9 -13.427 -14.278 -2.059 1.00 0.00 C ATOM 82 C GLY A 9 -13.042 -12.813 -2.013 1.00 0.00 C ATOM 83 O GLY A 9 -13.544 -12.009 -2.798 1.00 0.00 O ATOM 0 H GLY A 9 -12.690 -14.471 -4.011 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -14.412 -14.406 -1.610 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -12.725 -14.854 -1.457 1.00 0.00 H new ATOM 87 N GLU A 10 -12.150 -12.465 -1.091 1.00 0.00 N ATOM 88 CA GLU A 10 -11.702 -11.086 -0.944 1.00 0.00 C ATOM 89 C GLU A 10 -10.388 -10.859 -1.687 1.00 0.00 C ATOM 90 O GLU A 10 -9.578 -11.775 -1.831 1.00 0.00 O ATOM 91 CB GLU A 10 -11.530 -10.736 0.535 1.00 0.00 C ATOM 92 CG GLU A 10 -12.831 -10.363 1.227 1.00 0.00 C ATOM 93 CD GLU A 10 -13.200 -8.905 1.028 1.00 0.00 C ATOM 94 OE1 GLU A 10 -12.285 -8.087 0.800 1.00 0.00 O ATOM 95 OE2 GLU A 10 -14.405 -8.584 1.101 1.00 0.00 O ATOM 0 H GLU A 10 -11.724 -13.119 -0.435 1.00 0.00 H new ATOM 0 HA GLU A 10 -12.463 -10.436 -1.377 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.084 -11.586 1.051 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.830 -9.906 0.624 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -13.635 -10.993 0.846 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.743 -10.569 2.294 1.00 0.00 H new ATOM 102 N ARG A 11 -10.185 -9.633 -2.158 1.00 0.00 N ATOM 103 CA ARG A 11 -8.971 -9.286 -2.887 1.00 0.00 C ATOM 104 C ARG A 11 -8.099 -8.336 -2.072 1.00 0.00 C ATOM 105 O ARG A 11 -8.145 -7.119 -2.259 1.00 0.00 O ATOM 106 CB ARG A 11 -9.324 -8.645 -4.231 1.00 0.00 C ATOM 107 CG ARG A 11 -8.158 -8.590 -5.204 1.00 0.00 C ATOM 108 CD ARG A 11 -8.635 -8.615 -6.648 1.00 0.00 C ATOM 109 NE ARG A 11 -7.614 -9.134 -7.553 1.00 0.00 N ATOM 110 CZ ARG A 11 -7.615 -8.917 -8.864 1.00 0.00 C ATOM 111 NH1 ARG A 11 -8.578 -8.194 -9.419 1.00 0.00 N ATOM 112 NH2 ARG A 11 -6.650 -9.422 -9.622 1.00 0.00 N ATOM 0 H ARG A 11 -10.845 -8.864 -2.048 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.410 -10.203 -3.065 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -10.141 -9.204 -4.687 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.689 -7.633 -4.057 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.578 -7.684 -5.027 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.493 -9.435 -5.025 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -9.532 -9.230 -6.723 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.913 -7.607 -6.955 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.859 -9.694 -7.157 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.321 -7.803 -8.839 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -8.576 -8.029 -10.426 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.907 -9.977 -9.198 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.652 -9.255 -10.628 1.00 0.00 H new ATOM 126 N HIS A 12 -7.306 -8.899 -1.166 1.00 0.00 N ATOM 127 CA HIS A 12 -6.424 -8.102 -0.321 1.00 0.00 C ATOM 128 C HIS A 12 -5.169 -7.689 -1.084 1.00 0.00 C ATOM 129 O HIS A 12 -4.327 -8.525 -1.414 1.00 0.00 O ATOM 130 CB HIS A 12 -6.037 -8.886 0.933 1.00 0.00 C ATOM 131 CG HIS A 12 -5.066 -9.995 0.670 1.00 0.00 C ATOM 132 ND1 HIS A 12 -5.457 -11.279 0.353 1.00 0.00 N ATOM 133 CD2 HIS A 12 -3.712 -10.007 0.677 1.00 0.00 C ATOM 134 CE1 HIS A 12 -4.386 -12.033 0.178 1.00 0.00 C ATOM 135 NE2 HIS A 12 -3.314 -11.284 0.368 1.00 0.00 N ATOM 0 H HIS A 12 -7.256 -9.904 -0.998 1.00 0.00 H new ATOM 0 HA HIS A 12 -6.962 -7.201 -0.025 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -5.604 -8.200 1.661 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.938 -9.302 1.384 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -3.065 -9.168 0.887 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -4.387 -13.082 -0.077 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -2.348 -11.603 0.297 1.00 0.00 H new ATOM 143 N TYR A 13 -5.050 -6.395 -1.362 1.00 0.00 N ATOM 144 CA TYR A 13 -3.899 -5.872 -2.089 1.00 0.00 C ATOM 145 C TYR A 13 -2.744 -5.575 -1.138 1.00 0.00 C ATOM 146 O TYR A 13 -2.895 -4.822 -0.177 1.00 0.00 O ATOM 147 CB TYR A 13 -4.285 -4.604 -2.852 1.00 0.00 C ATOM 148 CG TYR A 13 -5.347 -4.831 -3.905 1.00 0.00 C ATOM 149 CD1 TYR A 13 -6.643 -5.183 -3.548 1.00 0.00 C ATOM 150 CD2 TYR A 13 -5.055 -4.691 -5.256 1.00 0.00 C ATOM 151 CE1 TYR A 13 -7.616 -5.392 -4.506 1.00 0.00 C ATOM 152 CE2 TYR A 13 -6.022 -4.896 -6.221 1.00 0.00 C ATOM 153 CZ TYR A 13 -7.301 -5.247 -5.841 1.00 0.00 C ATOM 154 OH TYR A 13 -8.268 -5.452 -6.798 1.00 0.00 O ATOM 0 H TYR A 13 -5.736 -5.689 -1.095 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.574 -6.631 -2.800 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.642 -3.858 -2.143 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.395 -4.191 -3.328 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.894 -5.295 -2.504 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.055 -4.417 -5.557 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.618 -5.667 -4.211 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.778 -4.782 -7.267 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.883 -5.309 -7.688 1.00 0.00 H new ATOM 164 N GLU A 14 -1.589 -6.172 -1.416 1.00 0.00 N ATOM 165 CA GLU A 14 -0.407 -5.972 -0.586 1.00 0.00 C ATOM 166 C GLU A 14 0.525 -4.935 -1.208 1.00 0.00 C ATOM 167 O GLU A 14 0.479 -4.686 -2.413 1.00 0.00 O ATOM 168 CB GLU A 14 0.339 -7.294 -0.394 1.00 0.00 C ATOM 169 CG GLU A 14 1.076 -7.390 0.931 1.00 0.00 C ATOM 170 CD GLU A 14 1.269 -8.822 1.389 1.00 0.00 C ATOM 171 OE1 GLU A 14 2.024 -9.562 0.724 1.00 0.00 O ATOM 172 OE2 GLU A 14 0.665 -9.204 2.413 1.00 0.00 O ATOM 0 H GLU A 14 -1.447 -6.798 -2.209 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.735 -5.604 0.386 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.373 -8.117 -0.465 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.053 -7.420 -1.208 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.049 -6.908 0.837 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.521 -6.841 1.692 1.00 0.00 H new ATOM 179 N CYS A 15 1.370 -4.334 -0.377 1.00 0.00 N ATOM 180 CA CYS A 15 2.312 -3.324 -0.842 1.00 0.00 C ATOM 181 C CYS A 15 3.641 -3.961 -1.239 1.00 0.00 C ATOM 182 O CYS A 15 4.364 -4.490 -0.395 1.00 0.00 O ATOM 183 CB CYS A 15 2.543 -2.272 0.245 1.00 0.00 C ATOM 184 SG CYS A 15 3.704 -0.952 -0.232 1.00 0.00 S ATOM 0 H CYS A 15 1.421 -4.529 0.623 1.00 0.00 H new ATOM 0 HA CYS A 15 1.884 -2.841 -1.720 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.586 -1.822 0.509 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.920 -2.767 1.140 1.00 0.00 H new ATOM 189 N SER A 16 3.955 -3.906 -2.529 1.00 0.00 N ATOM 190 CA SER A 16 5.195 -4.481 -3.039 1.00 0.00 C ATOM 191 C SER A 16 6.407 -3.773 -2.442 1.00 0.00 C ATOM 192 O SER A 16 7.546 -4.196 -2.641 1.00 0.00 O ATOM 193 CB SER A 16 5.235 -4.387 -4.565 1.00 0.00 C ATOM 194 OG SER A 16 6.239 -5.232 -5.102 1.00 0.00 O ATOM 0 H SER A 16 3.369 -3.469 -3.240 1.00 0.00 H new ATOM 0 HA SER A 16 5.228 -5.530 -2.746 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.264 -4.665 -4.975 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.425 -3.356 -4.864 1.00 0.00 H new ATOM 0 HG SER A 16 7.002 -5.265 -4.488 1.00 0.00 H new ATOM 200 N GLU A 17 6.153 -2.693 -1.710 1.00 0.00 N ATOM 201 CA GLU A 17 7.224 -1.926 -1.085 1.00 0.00 C ATOM 202 C GLU A 17 7.573 -2.495 0.287 1.00 0.00 C ATOM 203 O GLU A 17 8.714 -2.884 0.539 1.00 0.00 O ATOM 204 CB GLU A 17 6.818 -0.457 -0.951 1.00 0.00 C ATOM 205 CG GLU A 17 7.993 0.506 -0.986 1.00 0.00 C ATOM 206 CD GLU A 17 8.976 0.186 -2.096 1.00 0.00 C ATOM 207 OE1 GLU A 17 8.527 -0.233 -3.183 1.00 0.00 O ATOM 208 OE2 GLU A 17 10.194 0.355 -1.877 1.00 0.00 O ATOM 0 H GLU A 17 5.216 -2.330 -1.535 1.00 0.00 H new ATOM 0 HA GLU A 17 8.105 -1.996 -1.723 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.128 -0.205 -1.757 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.277 -0.323 -0.014 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.621 1.522 -1.117 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.511 0.477 -0.027 1.00 0.00 H new ATOM 215 N CYS A 18 6.581 -2.542 1.171 1.00 0.00 N ATOM 216 CA CYS A 18 6.781 -3.062 2.518 1.00 0.00 C ATOM 217 C CYS A 18 6.152 -4.445 2.665 1.00 0.00 C ATOM 218 O CYS A 18 6.778 -5.372 3.177 1.00 0.00 O ATOM 219 CB CYS A 18 6.183 -2.105 3.551 1.00 0.00 C ATOM 220 SG CYS A 18 4.387 -1.854 3.380 1.00 0.00 S ATOM 0 H CYS A 18 5.631 -2.226 0.978 1.00 0.00 H new ATOM 0 HA CYS A 18 7.853 -3.149 2.692 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.392 -2.489 4.550 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.683 -1.140 3.469 1.00 0.00 H new ATOM 225 N GLY A 19 4.908 -4.575 2.213 1.00 0.00 N ATOM 226 CA GLY A 19 4.215 -5.846 2.304 1.00 0.00 C ATOM 227 C GLY A 19 2.941 -5.755 3.119 1.00 0.00 C ATOM 228 O GLY A 19 2.470 -6.754 3.664 1.00 0.00 O ATOM 0 H GLY A 19 4.368 -3.822 1.786 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.976 -6.199 1.301 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.878 -6.586 2.753 1.00 0.00 H new ATOM 232 N LYS A 20 2.380 -4.553 3.206 1.00 0.00 N ATOM 233 CA LYS A 20 1.152 -4.333 3.961 1.00 0.00 C ATOM 234 C LYS A 20 -0.073 -4.675 3.119 1.00 0.00 C ATOM 235 O LYS A 20 -0.207 -4.213 1.986 1.00 0.00 O ATOM 236 CB LYS A 20 1.072 -2.880 4.432 1.00 0.00 C ATOM 237 CG LYS A 20 0.249 -2.694 5.694 1.00 0.00 C ATOM 238 CD LYS A 20 0.316 -1.262 6.198 1.00 0.00 C ATOM 239 CE LYS A 20 -0.819 -0.956 7.164 1.00 0.00 C ATOM 240 NZ LYS A 20 -0.651 0.373 7.814 1.00 0.00 N ATOM 0 H LYS A 20 2.757 -3.716 2.762 1.00 0.00 H new ATOM 0 HA LYS A 20 1.167 -4.989 4.831 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.081 -2.508 4.608 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.643 -2.272 3.636 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.789 -2.963 5.496 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.611 -3.370 6.468 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.272 -1.094 6.694 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.271 -0.575 5.353 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.768 -0.981 6.629 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.864 -1.731 7.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.444 0.544 8.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.243 0.389 8.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.634 1.116 7.086 1.00 0.00 H new ATOM 254 N ALA A 21 -0.964 -5.485 3.680 1.00 0.00 N ATOM 255 CA ALA A 21 -2.179 -5.885 2.982 1.00 0.00 C ATOM 256 C ALA A 21 -3.327 -4.929 3.287 1.00 0.00 C ATOM 257 O ALA A 21 -3.472 -4.457 4.415 1.00 0.00 O ATOM 258 CB ALA A 21 -2.561 -7.309 3.360 1.00 0.00 C ATOM 0 H ALA A 21 -0.867 -5.877 4.617 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.982 -5.846 1.911 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.470 -7.594 2.831 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.753 -7.987 3.085 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.733 -7.366 4.435 1.00 0.00 H new ATOM 264 N PHE A 22 -4.141 -4.647 2.275 1.00 0.00 N ATOM 265 CA PHE A 22 -5.276 -3.745 2.435 1.00 0.00 C ATOM 266 C PHE A 22 -6.556 -4.381 1.900 1.00 0.00 C ATOM 267 O PHE A 22 -6.518 -5.426 1.252 1.00 0.00 O ATOM 268 CB PHE A 22 -5.010 -2.423 1.713 1.00 0.00 C ATOM 269 CG PHE A 22 -3.853 -1.652 2.281 1.00 0.00 C ATOM 270 CD1 PHE A 22 -4.035 -0.790 3.350 1.00 0.00 C ATOM 271 CD2 PHE A 22 -2.582 -1.788 1.745 1.00 0.00 C ATOM 272 CE1 PHE A 22 -2.973 -0.079 3.876 1.00 0.00 C ATOM 273 CE2 PHE A 22 -1.516 -1.080 2.266 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.711 -0.224 3.332 1.00 0.00 C ATOM 0 H PHE A 22 -4.036 -5.030 1.335 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.405 -3.550 3.500 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.819 -2.626 0.659 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.907 -1.805 1.761 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.020 -0.672 3.778 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.423 -2.455 0.911 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.129 0.589 4.710 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.531 -1.196 1.840 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.879 0.331 3.740 1.00 0.00 H new ATOM 284 N ALA A 23 -7.687 -3.742 2.177 1.00 0.00 N ATOM 285 CA ALA A 23 -8.979 -4.243 1.724 1.00 0.00 C ATOM 286 C ALA A 23 -9.310 -3.724 0.329 1.00 0.00 C ATOM 287 O ALA A 23 -9.750 -4.480 -0.537 1.00 0.00 O ATOM 288 CB ALA A 23 -10.072 -3.853 2.708 1.00 0.00 C ATOM 0 H ALA A 23 -7.735 -2.876 2.713 1.00 0.00 H new ATOM 0 HA ALA A 23 -8.922 -5.330 1.675 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -11.031 -4.234 2.356 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.849 -4.278 3.687 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.120 -2.767 2.787 1.00 0.00 H new ATOM 294 N ARG A 24 -9.096 -2.429 0.118 1.00 0.00 N ATOM 295 CA ARG A 24 -9.374 -1.809 -1.171 1.00 0.00 C ATOM 296 C ARG A 24 -8.080 -1.517 -1.925 1.00 0.00 C ATOM 297 O ARG A 24 -6.997 -1.504 -1.339 1.00 0.00 O ATOM 298 CB ARG A 24 -10.168 -0.515 -0.979 1.00 0.00 C ATOM 299 CG ARG A 24 -11.338 -0.655 -0.019 1.00 0.00 C ATOM 300 CD ARG A 24 -10.937 -0.300 1.404 1.00 0.00 C ATOM 301 NE ARG A 24 -11.729 -1.027 2.393 1.00 0.00 N ATOM 302 CZ ARG A 24 -11.598 -0.862 3.705 1.00 0.00 C ATOM 303 NH1 ARG A 24 -10.711 0.001 4.182 1.00 0.00 N ATOM 304 NH2 ARG A 24 -12.355 -1.560 4.541 1.00 0.00 N ATOM 0 H ARG A 24 -8.731 -1.789 0.824 1.00 0.00 H new ATOM 0 HA ARG A 24 -9.968 -2.508 -1.760 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.498 0.261 -0.610 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.541 -0.181 -1.947 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.153 -0.007 -0.341 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.713 -1.678 -0.048 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.880 -0.524 1.550 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.059 0.772 1.558 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.420 -1.698 2.058 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -10.128 0.540 3.541 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -10.612 0.126 5.189 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.038 -2.224 4.177 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.254 -1.433 5.548 1.00 0.00 H new ATOM 318 N LYS A 25 -8.199 -1.283 -3.227 1.00 0.00 N ATOM 319 CA LYS A 25 -7.040 -0.991 -4.062 1.00 0.00 C ATOM 320 C LYS A 25 -6.517 0.417 -3.793 1.00 0.00 C ATOM 321 O LYS A 25 -5.319 0.616 -3.593 1.00 0.00 O ATOM 322 CB LYS A 25 -7.401 -1.138 -5.542 1.00 0.00 C ATOM 323 CG LYS A 25 -6.336 -0.603 -6.484 1.00 0.00 C ATOM 324 CD LYS A 25 -5.227 -1.619 -6.705 1.00 0.00 C ATOM 325 CE LYS A 25 -4.117 -1.464 -5.677 1.00 0.00 C ATOM 326 NZ LYS A 25 -2.826 -2.024 -6.167 1.00 0.00 N ATOM 0 H LYS A 25 -9.088 -1.290 -3.728 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.255 -1.705 -3.813 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.573 -2.192 -5.762 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.338 -0.615 -5.732 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.791 -0.345 -7.440 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.914 0.315 -6.074 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.639 -2.627 -6.649 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.816 -1.498 -7.707 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.988 -0.408 -5.438 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.404 -1.967 -4.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.520 -2.793 -5.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.952 -2.394 -7.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.104 -1.276 -6.175 1.00 0.00 H new ATOM 340 N SER A 26 -7.423 1.389 -3.788 1.00 0.00 N ATOM 341 CA SER A 26 -7.052 2.778 -3.545 1.00 0.00 C ATOM 342 C SER A 26 -6.375 2.931 -2.186 1.00 0.00 C ATOM 343 O SER A 26 -5.247 3.416 -2.092 1.00 0.00 O ATOM 344 CB SER A 26 -8.288 3.678 -3.615 1.00 0.00 C ATOM 345 OG SER A 26 -8.155 4.796 -2.754 1.00 0.00 O ATOM 0 H SER A 26 -8.419 1.240 -3.949 1.00 0.00 H new ATOM 0 HA SER A 26 -6.346 3.080 -4.319 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.435 4.020 -4.640 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.174 3.106 -3.339 1.00 0.00 H new ATOM 0 HG SER A 26 -8.957 5.356 -2.819 1.00 0.00 H new ATOM 351 N THR A 27 -7.072 2.512 -1.135 1.00 0.00 N ATOM 352 CA THR A 27 -6.540 2.602 0.220 1.00 0.00 C ATOM 353 C THR A 27 -5.039 2.336 0.240 1.00 0.00 C ATOM 354 O THR A 27 -4.294 2.983 0.977 1.00 0.00 O ATOM 355 CB THR A 27 -7.239 1.607 1.165 1.00 0.00 C ATOM 356 OG1 THR A 27 -8.601 1.998 1.368 1.00 0.00 O ATOM 357 CG2 THR A 27 -6.521 1.537 2.504 1.00 0.00 C ATOM 0 H THR A 27 -8.006 2.107 -1.195 1.00 0.00 H new ATOM 0 HA THR A 27 -6.731 3.617 0.568 1.00 0.00 H new ATOM 0 HB THR A 27 -7.210 0.620 0.703 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.993 1.459 2.086 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.033 0.828 3.155 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.493 1.210 2.349 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.522 2.523 2.969 1.00 0.00 H new ATOM 365 N LEU A 28 -4.601 1.381 -0.574 1.00 0.00 N ATOM 366 CA LEU A 28 -3.188 1.030 -0.650 1.00 0.00 C ATOM 367 C LEU A 28 -2.370 2.184 -1.222 1.00 0.00 C ATOM 368 O LEU A 28 -1.312 2.528 -0.696 1.00 0.00 O ATOM 369 CB LEU A 28 -2.998 -0.220 -1.510 1.00 0.00 C ATOM 370 CG LEU A 28 -1.597 -0.435 -2.083 1.00 0.00 C ATOM 371 CD1 LEU A 28 -0.568 -0.509 -0.965 1.00 0.00 C ATOM 372 CD2 LEU A 28 -1.555 -1.697 -2.933 1.00 0.00 C ATOM 0 H LEU A 28 -5.204 0.836 -1.190 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.835 0.825 0.361 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.261 -1.092 -0.911 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.705 -0.177 -2.339 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.352 0.416 -2.719 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.423 -0.662 -1.392 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.579 0.422 -0.398 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.810 -1.340 -0.302 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.550 -1.833 -3.332 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.822 -2.558 -2.320 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.263 -1.605 -3.756 1.00 0.00 H new ATOM 384 N ILE A 29 -2.869 2.777 -2.301 1.00 0.00 N ATOM 385 CA ILE A 29 -2.186 3.894 -2.942 1.00 0.00 C ATOM 386 C ILE A 29 -1.817 4.969 -1.926 1.00 0.00 C ATOM 387 O ILE A 29 -0.676 5.428 -1.880 1.00 0.00 O ATOM 388 CB ILE A 29 -3.054 4.525 -4.047 1.00 0.00 C ATOM 389 CG1 ILE A 29 -2.924 3.727 -5.346 1.00 0.00 C ATOM 390 CG2 ILE A 29 -2.656 5.977 -4.269 1.00 0.00 C ATOM 391 CD1 ILE A 29 -3.895 2.572 -5.446 1.00 0.00 C ATOM 0 H ILE A 29 -3.743 2.503 -2.750 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.277 3.493 -3.390 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.096 4.499 -3.729 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.081 4.397 -6.191 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.907 3.344 -5.427 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.278 6.409 -5.053 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.795 6.538 -3.345 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.609 6.026 -4.569 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.746 2.052 -6.392 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.724 1.881 -4.621 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.916 2.950 -5.397 1.00 0.00 H new ATOM 403 N MET A 30 -2.789 5.365 -1.111 1.00 0.00 N ATOM 404 CA MET A 30 -2.565 6.384 -0.092 1.00 0.00 C ATOM 405 C MET A 30 -1.414 5.989 0.827 1.00 0.00 C ATOM 406 O MET A 30 -0.568 6.816 1.169 1.00 0.00 O ATOM 407 CB MET A 30 -3.837 6.603 0.729 1.00 0.00 C ATOM 408 CG MET A 30 -5.100 6.670 -0.114 1.00 0.00 C ATOM 409 SD MET A 30 -4.945 7.801 -1.510 1.00 0.00 S ATOM 410 CE MET A 30 -5.963 6.974 -2.730 1.00 0.00 C ATOM 0 H MET A 30 -3.739 4.996 -1.136 1.00 0.00 H new ATOM 0 HA MET A 30 -2.302 7.314 -0.595 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.936 5.794 1.453 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.739 7.529 1.296 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.338 5.673 -0.484 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.934 6.985 0.513 1.00 0.00 H new ATOM 0 HE1 MET A 30 -5.788 7.417 -3.710 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.707 5.915 -2.759 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.014 7.086 -2.463 1.00 0.00 H new ATOM 420 N HIS A 31 -1.388 4.721 1.225 1.00 0.00 N ATOM 421 CA HIS A 31 -0.339 4.217 2.105 1.00 0.00 C ATOM 422 C HIS A 31 1.025 4.297 1.426 1.00 0.00 C ATOM 423 O HIS A 31 2.013 4.693 2.044 1.00 0.00 O ATOM 424 CB HIS A 31 -0.636 2.774 2.512 1.00 0.00 C ATOM 425 CG HIS A 31 0.594 1.964 2.785 1.00 0.00 C ATOM 426 ND1 HIS A 31 1.093 1.758 4.053 1.00 0.00 N ATOM 427 CD2 HIS A 31 1.425 1.305 1.943 1.00 0.00 C ATOM 428 CE1 HIS A 31 2.179 1.009 3.980 1.00 0.00 C ATOM 429 NE2 HIS A 31 2.402 0.720 2.710 1.00 0.00 N ATOM 0 H HIS A 31 -2.081 4.024 0.952 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.317 4.841 2.998 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.264 2.778 3.403 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.210 2.293 1.720 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.687 2.126 4.913 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.336 1.250 0.868 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.782 0.688 4.816 1.00 0.00 H new ATOM 437 N GLN A 32 1.070 3.918 0.153 1.00 0.00 N ATOM 438 CA GLN A 32 2.314 3.945 -0.608 1.00 0.00 C ATOM 439 C GLN A 32 3.018 5.289 -0.451 1.00 0.00 C ATOM 440 O GLN A 32 4.224 5.398 -0.672 1.00 0.00 O ATOM 441 CB GLN A 32 2.037 3.670 -2.087 1.00 0.00 C ATOM 442 CG GLN A 32 1.476 2.283 -2.353 1.00 0.00 C ATOM 443 CD GLN A 32 1.204 2.035 -3.824 1.00 0.00 C ATOM 444 OE1 GLN A 32 1.424 2.909 -4.663 1.00 0.00 O ATOM 445 NE2 GLN A 32 0.722 0.840 -4.144 1.00 0.00 N ATOM 0 H GLN A 32 0.260 3.589 -0.373 1.00 0.00 H new ATOM 0 HA GLN A 32 2.968 3.165 -0.217 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.335 4.415 -2.461 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.962 3.793 -2.650 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.179 1.535 -1.986 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.551 2.155 -1.790 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.555 0.146 -3.416 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.519 0.616 -5.118 1.00 0.00 H new ATOM 454 N ARG A 33 2.257 6.309 -0.069 1.00 0.00 N ATOM 455 CA ARG A 33 2.808 7.647 0.115 1.00 0.00 C ATOM 456 C ARG A 33 3.991 7.619 1.078 1.00 0.00 C ATOM 457 O ARG A 33 4.855 8.495 1.040 1.00 0.00 O ATOM 458 CB ARG A 33 1.731 8.597 0.640 1.00 0.00 C ATOM 459 CG ARG A 33 0.614 8.863 -0.356 1.00 0.00 C ATOM 460 CD ARG A 33 -0.585 9.517 0.312 1.00 0.00 C ATOM 461 NE ARG A 33 -0.349 10.930 0.598 1.00 0.00 N ATOM 462 CZ ARG A 33 -1.168 11.679 1.328 1.00 0.00 C ATOM 463 NH1 ARG A 33 -2.269 11.152 1.844 1.00 0.00 N ATOM 464 NH2 ARG A 33 -0.884 12.957 1.544 1.00 0.00 N ATOM 0 H ARG A 33 1.257 6.235 0.119 1.00 0.00 H new ATOM 0 HA ARG A 33 3.158 8.006 -0.853 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.302 8.179 1.551 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.196 9.544 0.913 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.983 9.507 -1.154 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.307 7.925 -0.819 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.458 9.419 -0.333 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.814 8.993 1.240 1.00 0.00 H new ATOM 0 HE ARG A 33 0.491 11.365 0.216 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.489 10.169 1.681 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.896 11.729 2.404 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.036 13.365 1.149 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.513 13.532 2.105 1.00 0.00 H new ATOM 478 N ILE A 34 4.022 6.608 1.940 1.00 0.00 N ATOM 479 CA ILE A 34 5.099 6.466 2.912 1.00 0.00 C ATOM 480 C ILE A 34 6.413 6.105 2.228 1.00 0.00 C ATOM 481 O ILE A 34 7.493 6.334 2.773 1.00 0.00 O ATOM 482 CB ILE A 34 4.769 5.392 3.965 1.00 0.00 C ATOM 483 CG1 ILE A 34 4.733 4.006 3.318 1.00 0.00 C ATOM 484 CG2 ILE A 34 3.441 5.703 4.640 1.00 0.00 C ATOM 485 CD1 ILE A 34 4.250 2.917 4.250 1.00 0.00 C ATOM 0 H ILE A 34 3.314 5.875 1.985 1.00 0.00 H new ATOM 0 HA ILE A 34 5.204 7.430 3.409 1.00 0.00 H new ATOM 0 HB ILE A 34 5.550 5.397 4.725 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.084 4.039 2.443 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.732 3.753 2.964 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.221 4.935 5.382 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.501 6.675 5.130 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.648 5.722 3.892 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.250 1.962 3.725 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.913 2.857 5.113 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.238 3.147 4.585 1.00 0.00 H new ATOM 497 N HIS A 35 6.314 5.539 1.029 1.00 0.00 N ATOM 498 CA HIS A 35 7.495 5.147 0.268 1.00 0.00 C ATOM 499 C HIS A 35 7.744 6.115 -0.885 1.00 0.00 C ATOM 500 O HIS A 35 8.864 6.227 -1.385 1.00 0.00 O ATOM 501 CB HIS A 35 7.333 3.725 -0.270 1.00 0.00 C ATOM 502 CG HIS A 35 6.810 2.757 0.745 1.00 0.00 C ATOM 503 ND1 HIS A 35 7.539 2.351 1.843 1.00 0.00 N ATOM 504 CD2 HIS A 35 5.621 2.114 0.826 1.00 0.00 C ATOM 505 CE1 HIS A 35 6.822 1.499 2.554 1.00 0.00 C ATOM 506 NE2 HIS A 35 5.654 1.338 1.958 1.00 0.00 N ATOM 0 H HIS A 35 5.428 5.342 0.564 1.00 0.00 H new ATOM 0 HA HIS A 35 8.355 5.178 0.937 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.657 3.744 -1.125 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.297 3.371 -0.634 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.484 2.660 2.071 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.800 2.196 0.130 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.137 1.016 3.467 1.00 0.00 H new ATOM 514 N THR A 36 6.693 6.813 -1.303 1.00 0.00 N ATOM 515 CA THR A 36 6.797 7.770 -2.398 1.00 0.00 C ATOM 516 C THR A 36 7.719 8.927 -2.031 1.00 0.00 C ATOM 517 O THR A 36 7.422 9.707 -1.127 1.00 0.00 O ATOM 518 CB THR A 36 5.416 8.331 -2.787 1.00 0.00 C ATOM 519 OG1 THR A 36 4.900 9.140 -1.724 1.00 0.00 O ATOM 520 CG2 THR A 36 4.441 7.204 -3.093 1.00 0.00 C ATOM 0 H THR A 36 5.759 6.734 -0.900 1.00 0.00 H new ATOM 0 HA THR A 36 7.215 7.233 -3.249 1.00 0.00 H new ATOM 0 HB THR A 36 5.534 8.941 -3.683 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.644 9.512 -1.205 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.473 7.624 -3.365 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.823 6.607 -3.921 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.327 6.572 -2.212 1.00 0.00 H new ATOM 528 N GLY A 37 8.839 9.033 -2.739 1.00 0.00 N ATOM 529 CA GLY A 37 9.787 10.100 -2.473 1.00 0.00 C ATOM 530 C GLY A 37 10.195 10.840 -3.731 1.00 0.00 C ATOM 531 O GLY A 37 9.450 10.870 -4.710 1.00 0.00 O ATOM 0 H GLY A 37 9.107 8.399 -3.492 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.347 10.805 -1.767 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.674 9.683 -1.997 1.00 0.00 H new ATOM 535 N GLU A 38 11.382 11.439 -3.705 1.00 0.00 N ATOM 536 CA GLU A 38 11.886 12.185 -4.852 1.00 0.00 C ATOM 537 C GLU A 38 12.316 11.239 -5.969 1.00 0.00 C ATOM 538 O GLU A 38 12.579 10.059 -5.733 1.00 0.00 O ATOM 539 CB GLU A 38 13.063 13.069 -4.436 1.00 0.00 C ATOM 540 CG GLU A 38 14.348 12.297 -4.192 1.00 0.00 C ATOM 541 CD GLU A 38 14.455 11.777 -2.771 1.00 0.00 C ATOM 542 OE1 GLU A 38 13.756 12.315 -1.888 1.00 0.00 O ATOM 543 OE2 GLU A 38 15.239 10.831 -2.544 1.00 0.00 O ATOM 0 H GLU A 38 12.012 11.422 -2.903 1.00 0.00 H new ATOM 0 HA GLU A 38 11.080 12.817 -5.225 1.00 0.00 H new ATOM 0 HB2 GLU A 38 13.239 13.814 -5.212 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.797 13.611 -3.528 1.00 0.00 H new ATOM 0 HG2 GLU A 38 14.401 11.459 -4.887 1.00 0.00 H new ATOM 0 HG3 GLU A 38 15.201 12.942 -4.404 1.00 0.00 H new ATOM 550 N LYS A 39 12.386 11.764 -7.188 1.00 0.00 N ATOM 551 CA LYS A 39 12.785 10.969 -8.343 1.00 0.00 C ATOM 552 C LYS A 39 13.797 11.723 -9.199 1.00 0.00 C ATOM 553 O LYS A 39 13.818 12.953 -9.239 1.00 0.00 O ATOM 554 CB LYS A 39 11.560 10.605 -9.185 1.00 0.00 C ATOM 555 CG LYS A 39 10.626 9.618 -8.505 1.00 0.00 C ATOM 556 CD LYS A 39 11.114 8.188 -8.665 1.00 0.00 C ATOM 557 CE LYS A 39 10.182 7.201 -7.978 1.00 0.00 C ATOM 558 NZ LYS A 39 8.855 7.133 -8.650 1.00 0.00 N ATOM 0 H LYS A 39 12.171 12.738 -7.401 1.00 0.00 H new ATOM 0 HA LYS A 39 13.253 10.054 -7.979 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.007 11.515 -9.418 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.893 10.183 -10.133 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.548 9.860 -7.445 1.00 0.00 H new ATOM 0 HG3 LYS A 39 9.626 9.712 -8.928 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.187 7.944 -9.725 1.00 0.00 H new ATOM 0 HD3 LYS A 39 12.116 8.095 -8.247 1.00 0.00 H new ATOM 0 HE2 LYS A 39 10.639 6.211 -7.975 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.047 7.493 -6.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 8.304 6.346 -8.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 8.343 8.026 -8.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 8.990 6.980 -9.670 1.00 0.00 H new ATOM 572 N PRO A 40 14.656 10.970 -9.902 1.00 0.00 N ATOM 573 CA PRO A 40 15.685 11.547 -10.772 1.00 0.00 C ATOM 574 C PRO A 40 15.093 12.205 -12.014 1.00 0.00 C ATOM 575 O PRO A 40 13.921 12.006 -12.334 1.00 0.00 O ATOM 576 CB PRO A 40 16.538 10.337 -11.163 1.00 0.00 C ATOM 577 CG PRO A 40 15.620 9.170 -11.036 1.00 0.00 C ATOM 578 CD PRO A 40 14.688 9.498 -9.903 1.00 0.00 C ATOM 0 HA PRO A 40 16.245 12.337 -10.272 1.00 0.00 H new ATOM 0 HB2 PRO A 40 16.918 10.433 -12.180 1.00 0.00 H new ATOM 0 HB3 PRO A 40 17.403 10.234 -10.508 1.00 0.00 H new ATOM 0 HG2 PRO A 40 15.067 9.006 -11.961 1.00 0.00 H new ATOM 0 HG3 PRO A 40 16.177 8.256 -10.831 1.00 0.00 H new ATOM 0 HD2 PRO A 40 13.696 9.075 -10.063 1.00 0.00 H new ATOM 0 HD3 PRO A 40 15.054 9.103 -8.955 1.00 0.00 H new ATOM 586 N SER A 41 15.910 12.989 -12.710 1.00 0.00 N ATOM 587 CA SER A 41 15.465 13.679 -13.915 1.00 0.00 C ATOM 588 C SER A 41 16.467 13.490 -15.050 1.00 0.00 C ATOM 589 O SER A 41 17.603 13.957 -14.974 1.00 0.00 O ATOM 590 CB SER A 41 15.271 15.170 -13.633 1.00 0.00 C ATOM 591 OG SER A 41 13.986 15.424 -13.094 1.00 0.00 O ATOM 0 H SER A 41 16.884 13.162 -12.460 1.00 0.00 H new ATOM 0 HA SER A 41 14.511 13.248 -14.220 1.00 0.00 H new ATOM 0 HB2 SER A 41 16.035 15.514 -12.936 1.00 0.00 H new ATOM 0 HB3 SER A 41 15.401 15.738 -14.554 1.00 0.00 H new ATOM 0 HG SER A 41 13.888 16.384 -12.921 1.00 0.00 H new ATOM 597 N GLY A 42 16.037 12.802 -16.103 1.00 0.00 N ATOM 598 CA GLY A 42 16.908 12.563 -17.239 1.00 0.00 C ATOM 599 C GLY A 42 16.183 11.903 -18.396 1.00 0.00 C ATOM 600 O GLY A 42 14.964 12.007 -18.533 1.00 0.00 O ATOM 0 H GLY A 42 15.101 12.406 -16.190 1.00 0.00 H new ATOM 0 HA2 GLY A 42 17.333 13.510 -17.573 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.741 11.932 -16.928 1.00 0.00 H new ATOM 604 N PRO A 43 16.943 11.207 -19.255 1.00 0.00 N ATOM 605 CA PRO A 43 16.387 10.515 -20.422 1.00 0.00 C ATOM 606 C PRO A 43 15.546 9.304 -20.032 1.00 0.00 C ATOM 607 O PRO A 43 15.771 8.691 -18.988 1.00 0.00 O ATOM 608 CB PRO A 43 17.630 10.075 -21.199 1.00 0.00 C ATOM 609 CG PRO A 43 18.704 9.976 -20.171 1.00 0.00 C ATOM 610 CD PRO A 43 18.402 11.041 -19.153 1.00 0.00 C ATOM 0 HA PRO A 43 15.715 11.155 -20.993 1.00 0.00 H new ATOM 0 HB2 PRO A 43 17.468 9.118 -21.696 1.00 0.00 H new ATOM 0 HB3 PRO A 43 17.889 10.797 -21.974 1.00 0.00 H new ATOM 0 HG2 PRO A 43 18.714 8.988 -19.711 1.00 0.00 H new ATOM 0 HG3 PRO A 43 19.687 10.130 -20.617 1.00 0.00 H new ATOM 0 HD2 PRO A 43 18.702 10.736 -18.151 1.00 0.00 H new ATOM 0 HD3 PRO A 43 18.928 11.969 -19.375 1.00 0.00 H new ATOM 618 N SER A 44 14.578 8.965 -20.877 1.00 0.00 N ATOM 619 CA SER A 44 13.701 7.829 -20.618 1.00 0.00 C ATOM 620 C SER A 44 14.064 6.648 -21.513 1.00 0.00 C ATOM 621 O SER A 44 13.191 6.006 -22.097 1.00 0.00 O ATOM 622 CB SER A 44 12.240 8.223 -20.843 1.00 0.00 C ATOM 623 OG SER A 44 11.366 7.165 -20.493 1.00 0.00 O ATOM 0 H SER A 44 14.381 9.460 -21.747 1.00 0.00 H new ATOM 0 HA SER A 44 13.833 7.530 -19.578 1.00 0.00 H new ATOM 0 HB2 SER A 44 12.003 9.106 -20.249 1.00 0.00 H new ATOM 0 HB3 SER A 44 12.090 8.492 -21.889 1.00 0.00 H new ATOM 0 HG SER A 44 11.666 6.337 -20.923 1.00 0.00 H new ATOM 629 N SER A 45 15.359 6.367 -21.615 1.00 0.00 N ATOM 630 CA SER A 45 15.840 5.266 -22.441 1.00 0.00 C ATOM 631 C SER A 45 15.157 5.272 -23.805 1.00 0.00 C ATOM 632 O SER A 45 14.745 4.228 -24.310 1.00 0.00 O ATOM 633 CB SER A 45 15.594 3.929 -21.740 1.00 0.00 C ATOM 634 OG SER A 45 16.553 3.702 -20.723 1.00 0.00 O ATOM 0 H SER A 45 16.094 6.887 -21.136 1.00 0.00 H new ATOM 0 HA SER A 45 16.912 5.397 -22.590 1.00 0.00 H new ATOM 0 HB2 SER A 45 14.593 3.920 -21.309 1.00 0.00 H new ATOM 0 HB3 SER A 45 15.634 3.120 -22.469 1.00 0.00 H new ATOM 0 HG SER A 45 16.373 2.842 -20.289 1.00 0.00 H new ATOM 640 N GLY A 46 15.040 6.457 -24.397 1.00 0.00 N ATOM 641 CA GLY A 46 14.405 6.578 -25.697 1.00 0.00 C ATOM 642 C GLY A 46 14.682 5.385 -26.590 1.00 0.00 C ATOM 643 O GLY A 46 15.624 5.432 -27.379 1.00 0.00 O ATOM 0 H GLY A 46 15.374 7.335 -24.000 1.00 0.00 H new ATOM 0 HA2 GLY A 46 13.329 6.686 -25.564 1.00 0.00 H new ATOM 0 HA3 GLY A 46 14.758 7.485 -26.188 1.00 0.00 H new TER 647 GLY A 46 HETATM 648 ZN ZN A 181 4.197 0.003 1.890 1.00 0.00 ZN