USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 269 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 29 HIS HE2 : A 29 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 11 LYS NZ :NH3+ 179:sc= 1.29 (180deg=1.19) USER MOD Set 1.2: A 18 TYR OH : rot 180:sc= 0.0957 USER MOD Single : A 1 GLY N :NH3+ -143:sc= 0.0247 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc=0.000821 USER MOD Single : A 5 SER OG : rot 180:sc= 0.121 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 162:sc= -0.494 (180deg=-1.51) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl -168:sc= 0 (180deg=-0.144) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.209 X(o=0.21,f=-0.16) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 1 (180deg=1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.735 -27.086 -0.757 1.00 0.00 N ATOM 2 CA GLY A 1 -0.333 -27.114 -2.182 1.00 0.00 C ATOM 3 C GLY A 1 0.100 -25.738 -2.668 1.00 0.00 C ATOM 4 O GLY A 1 0.682 -24.962 -1.907 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.429 -27.965 -0.293 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.289 -26.273 -0.287 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.769 -27.001 -0.690 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.485 -27.822 -2.316 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.166 -27.470 -2.789 1.00 0.00 H new ATOM 10 N SER A 2 -0.173 -25.425 -3.938 1.00 0.00 N ATOM 11 CA SER A 2 0.175 -24.139 -4.574 1.00 0.00 C ATOM 12 C SER A 2 -0.594 -22.947 -3.982 1.00 0.00 C ATOM 13 O SER A 2 -1.720 -23.092 -3.494 1.00 0.00 O ATOM 14 CB SER A 2 -0.082 -24.207 -6.087 1.00 0.00 C ATOM 15 OG SER A 2 0.639 -25.286 -6.667 1.00 0.00 O ATOM 0 H SER A 2 -0.651 -26.067 -4.570 1.00 0.00 H new ATOM 0 HA SER A 2 1.234 -23.975 -4.376 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.148 -24.332 -6.275 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.217 -23.269 -6.555 1.00 0.00 H new ATOM 0 HG SER A 2 0.463 -25.317 -7.631 1.00 0.00 H new ATOM 21 N SER A 3 0.000 -21.751 -4.046 1.00 0.00 N ATOM 22 CA SER A 3 -0.600 -20.495 -3.570 1.00 0.00 C ATOM 23 C SER A 3 -1.718 -19.969 -4.488 1.00 0.00 C ATOM 24 O SER A 3 -1.724 -20.209 -5.700 1.00 0.00 O ATOM 25 CB SER A 3 0.489 -19.431 -3.360 1.00 0.00 C ATOM 26 OG SER A 3 1.286 -19.265 -4.527 1.00 0.00 O ATOM 0 H SER A 3 0.933 -21.624 -4.439 1.00 0.00 H new ATOM 0 HA SER A 3 -1.076 -20.715 -2.614 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.025 -18.481 -3.097 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.124 -19.719 -2.522 1.00 0.00 H new ATOM 0 HG SER A 3 1.968 -18.581 -4.363 1.00 0.00 H new ATOM 32 N GLY A 4 -2.682 -19.251 -3.900 1.00 0.00 N ATOM 33 CA GLY A 4 -3.807 -18.620 -4.607 1.00 0.00 C ATOM 34 C GLY A 4 -3.482 -17.247 -5.215 1.00 0.00 C ATOM 35 O GLY A 4 -2.383 -16.707 -5.046 1.00 0.00 O ATOM 0 H GLY A 4 -2.703 -19.087 -2.893 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.141 -19.287 -5.402 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.640 -18.509 -3.913 1.00 0.00 H new ATOM 39 N SER A 5 -4.463 -16.664 -5.913 1.00 0.00 N ATOM 40 CA SER A 5 -4.391 -15.302 -6.469 1.00 0.00 C ATOM 41 C SER A 5 -4.458 -14.219 -5.379 1.00 0.00 C ATOM 42 O SER A 5 -5.082 -14.410 -4.327 1.00 0.00 O ATOM 43 CB SER A 5 -5.516 -15.103 -7.492 1.00 0.00 C ATOM 44 OG SER A 5 -5.442 -13.815 -8.087 1.00 0.00 O ATOM 0 H SER A 5 -5.347 -17.132 -6.113 1.00 0.00 H new ATOM 0 HA SER A 5 -3.424 -15.196 -6.960 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.449 -15.869 -8.265 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.483 -15.227 -7.003 1.00 0.00 H new ATOM 0 HG SER A 5 -6.168 -13.713 -8.737 1.00 0.00 H new ATOM 50 N SER A 6 -3.860 -13.055 -5.644 1.00 0.00 N ATOM 51 CA SER A 6 -3.988 -11.841 -4.822 1.00 0.00 C ATOM 52 C SER A 6 -5.355 -11.148 -4.964 1.00 0.00 C ATOM 53 O SER A 6 -5.727 -10.336 -4.113 1.00 0.00 O ATOM 54 CB SER A 6 -2.857 -10.864 -5.173 1.00 0.00 C ATOM 55 OG SER A 6 -2.859 -10.569 -6.563 1.00 0.00 O ATOM 0 H SER A 6 -3.257 -12.923 -6.456 1.00 0.00 H new ATOM 0 HA SER A 6 -3.912 -12.151 -3.780 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.975 -9.944 -4.601 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.897 -11.295 -4.889 1.00 0.00 H new ATOM 0 HG SER A 6 -2.132 -9.944 -6.766 1.00 0.00 H new ATOM 61 N GLY A 7 -6.133 -11.476 -6.004 1.00 0.00 N ATOM 62 CA GLY A 7 -7.499 -10.980 -6.204 1.00 0.00 C ATOM 63 C GLY A 7 -7.571 -9.450 -6.315 1.00 0.00 C ATOM 64 O GLY A 7 -7.012 -8.859 -7.243 1.00 0.00 O ATOM 0 H GLY A 7 -5.823 -12.106 -6.744 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.912 -11.424 -7.109 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.124 -11.308 -5.374 1.00 0.00 H new ATOM 68 N ARG A 8 -8.264 -8.810 -5.362 1.00 0.00 N ATOM 69 CA ARG A 8 -8.478 -7.349 -5.300 1.00 0.00 C ATOM 70 C ARG A 8 -7.314 -6.559 -4.687 1.00 0.00 C ATOM 71 O ARG A 8 -7.295 -5.329 -4.758 1.00 0.00 O ATOM 72 CB ARG A 8 -9.839 -7.092 -4.618 1.00 0.00 C ATOM 73 CG ARG A 8 -10.370 -5.655 -4.779 1.00 0.00 C ATOM 74 CD ARG A 8 -11.802 -5.501 -4.249 1.00 0.00 C ATOM 75 NE ARG A 8 -12.793 -6.246 -5.056 1.00 0.00 N ATOM 76 CZ ARG A 8 -13.371 -5.857 -6.180 1.00 0.00 C ATOM 77 NH1 ARG A 8 -13.111 -4.708 -6.740 1.00 0.00 N ATOM 78 NH2 ARG A 8 -14.234 -6.629 -6.777 1.00 0.00 N ATOM 0 H ARG A 8 -8.706 -9.306 -4.588 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.506 -6.958 -6.317 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -10.573 -7.786 -5.027 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -9.747 -7.315 -3.555 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -9.713 -4.966 -4.249 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -10.343 -5.376 -5.832 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -11.843 -5.851 -3.218 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -12.069 -4.444 -4.238 1.00 0.00 H new ATOM 0 HE ARG A 8 -13.061 -7.165 -4.705 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -12.440 -4.072 -6.310 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -13.579 -4.446 -7.608 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -14.467 -7.538 -6.378 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -14.677 -6.324 -7.644 1.00 0.00 H new ATOM 92 N ALA A 9 -6.336 -7.243 -4.103 1.00 0.00 N ATOM 93 CA ALA A 9 -5.162 -6.622 -3.502 1.00 0.00 C ATOM 94 C ALA A 9 -4.121 -6.135 -4.525 1.00 0.00 C ATOM 95 O ALA A 9 -4.186 -6.431 -5.722 1.00 0.00 O ATOM 96 CB ALA A 9 -4.530 -7.635 -2.559 1.00 0.00 C ATOM 0 H ALA A 9 -6.337 -8.261 -4.033 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.493 -5.727 -2.974 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.647 -7.197 -2.094 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.248 -7.911 -1.787 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.241 -8.524 -3.120 1.00 0.00 H new ATOM 102 N MET A 10 -3.116 -5.430 -4.007 1.00 0.00 N ATOM 103 CA MET A 10 -1.900 -5.030 -4.714 1.00 0.00 C ATOM 104 C MET A 10 -0.664 -5.278 -3.830 1.00 0.00 C ATOM 105 O MET A 10 -0.802 -5.538 -2.630 1.00 0.00 O ATOM 106 CB MET A 10 -2.074 -3.571 -5.186 1.00 0.00 C ATOM 107 CG MET A 10 -1.336 -2.481 -4.396 1.00 0.00 C ATOM 108 SD MET A 10 -1.715 -2.399 -2.630 1.00 0.00 S ATOM 109 CE MET A 10 -0.039 -2.444 -1.942 1.00 0.00 C ATOM 0 H MET A 10 -3.128 -5.108 -3.039 1.00 0.00 H new ATOM 0 HA MET A 10 -1.732 -5.635 -5.605 1.00 0.00 H new ATOM 0 HB2 MET A 10 -1.750 -3.512 -6.225 1.00 0.00 H new ATOM 0 HB3 MET A 10 -3.138 -3.336 -5.170 1.00 0.00 H new ATOM 0 HG2 MET A 10 -0.264 -2.638 -4.512 1.00 0.00 H new ATOM 0 HG3 MET A 10 -1.567 -1.514 -4.844 1.00 0.00 H new ATOM 0 HE1 MET A 10 -0.059 -2.087 -0.912 1.00 0.00 H new ATOM 0 HE2 MET A 10 0.336 -3.467 -1.964 1.00 0.00 H new ATOM 0 HE3 MET A 10 0.615 -1.805 -2.535 1.00 0.00 H new ATOM 119 N LYS A 11 0.541 -5.168 -4.403 1.00 0.00 N ATOM 120 CA LYS A 11 1.816 -5.170 -3.665 1.00 0.00 C ATOM 121 C LYS A 11 2.512 -3.805 -3.749 1.00 0.00 C ATOM 122 O LYS A 11 2.482 -3.161 -4.799 1.00 0.00 O ATOM 123 CB LYS A 11 2.697 -6.324 -4.165 1.00 0.00 C ATOM 124 CG LYS A 11 3.809 -6.638 -3.156 1.00 0.00 C ATOM 125 CD LYS A 11 4.573 -7.904 -3.551 1.00 0.00 C ATOM 126 CE LYS A 11 5.467 -8.299 -2.374 1.00 0.00 C ATOM 127 NZ LYS A 11 5.941 -9.700 -2.463 1.00 0.00 N ATOM 0 H LYS A 11 0.662 -5.073 -5.411 1.00 0.00 H new ATOM 0 HA LYS A 11 1.621 -5.338 -2.606 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.085 -7.211 -4.326 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.137 -6.061 -5.127 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.499 -5.797 -3.098 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.378 -6.765 -2.163 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.879 -8.710 -3.790 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.173 -7.725 -4.443 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.327 -7.630 -2.335 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.916 -8.164 -1.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.556 -9.911 -1.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.124 -10.344 -2.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.476 -9.830 -3.345 1.00 0.00 H new ATOM 141 N CYS A 12 3.110 -3.360 -2.643 1.00 0.00 N ATOM 142 CA CYS A 12 3.794 -2.073 -2.526 1.00 0.00 C ATOM 143 C CYS A 12 4.942 -1.942 -3.558 1.00 0.00 C ATOM 144 O CYS A 12 5.700 -2.899 -3.768 1.00 0.00 O ATOM 145 CB CYS A 12 4.283 -1.959 -1.078 1.00 0.00 C ATOM 146 SG CYS A 12 5.302 -0.468 -0.797 1.00 0.00 S ATOM 0 H CYS A 12 3.132 -3.902 -1.779 1.00 0.00 H new ATOM 0 HA CYS A 12 3.117 -1.249 -2.753 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.423 -1.939 -0.408 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.864 -2.845 -0.824 1.00 0.00 H new ATOM 151 N PRO A 13 5.099 -0.772 -4.209 1.00 0.00 N ATOM 152 CA PRO A 13 6.165 -0.539 -5.182 1.00 0.00 C ATOM 153 C PRO A 13 7.571 -0.398 -4.559 1.00 0.00 C ATOM 154 O PRO A 13 8.548 -0.287 -5.307 1.00 0.00 O ATOM 155 CB PRO A 13 5.722 0.687 -5.992 1.00 0.00 C ATOM 156 CG PRO A 13 4.729 1.419 -5.091 1.00 0.00 C ATOM 157 CD PRO A 13 4.163 0.341 -4.178 1.00 0.00 C ATOM 0 HA PRO A 13 6.293 -1.409 -5.826 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.571 1.323 -6.242 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.258 0.392 -6.933 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.220 2.205 -4.517 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.942 1.896 -5.675 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.045 0.718 -3.162 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.176 0.026 -4.518 1.00 0.00 H new ATOM 165 N TYR A 14 7.699 -0.427 -3.223 1.00 0.00 N ATOM 166 CA TYR A 14 8.977 -0.266 -2.502 1.00 0.00 C ATOM 167 C TYR A 14 9.303 -1.391 -1.502 1.00 0.00 C ATOM 168 O TYR A 14 10.488 -1.631 -1.249 1.00 0.00 O ATOM 169 CB TYR A 14 8.972 1.078 -1.764 1.00 0.00 C ATOM 170 CG TYR A 14 8.950 2.296 -2.665 1.00 0.00 C ATOM 171 CD1 TYR A 14 7.725 2.768 -3.171 1.00 0.00 C ATOM 172 CD2 TYR A 14 10.152 2.947 -3.002 1.00 0.00 C ATOM 173 CE1 TYR A 14 7.707 3.866 -4.053 1.00 0.00 C ATOM 174 CE2 TYR A 14 10.134 4.064 -3.860 1.00 0.00 C ATOM 175 CZ TYR A 14 8.910 4.517 -4.401 1.00 0.00 C ATOM 176 OH TYR A 14 8.881 5.567 -5.266 1.00 0.00 O ATOM 0 H TYR A 14 6.904 -0.565 -2.600 1.00 0.00 H new ATOM 0 HA TYR A 14 9.756 -0.310 -3.263 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.103 1.113 -1.107 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.855 1.130 -1.127 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.800 2.289 -2.884 1.00 0.00 H new ATOM 0 HD2 TYR A 14 11.089 2.589 -2.602 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.770 4.211 -4.464 1.00 0.00 H new ATOM 0 HE2 TYR A 14 11.055 4.573 -4.104 1.00 0.00 H new ATOM 0 HH TYR A 14 9.791 5.905 -5.401 1.00 0.00 H new ATOM 186 N CYS A 15 8.298 -2.074 -0.936 1.00 0.00 N ATOM 187 CA CYS A 15 8.489 -3.158 0.044 1.00 0.00 C ATOM 188 C CYS A 15 7.606 -4.402 -0.209 1.00 0.00 C ATOM 189 O CYS A 15 6.862 -4.489 -1.189 1.00 0.00 O ATOM 190 CB CYS A 15 8.384 -2.588 1.475 1.00 0.00 C ATOM 191 SG CYS A 15 6.675 -2.229 1.973 1.00 0.00 S ATOM 0 H CYS A 15 7.317 -1.889 -1.147 1.00 0.00 H new ATOM 0 HA CYS A 15 9.497 -3.552 -0.085 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.819 -3.300 2.176 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.975 -1.675 1.540 1.00 0.00 H new ATOM 196 N ASP A 16 7.732 -5.407 0.661 1.00 0.00 N ATOM 197 CA ASP A 16 7.063 -6.710 0.542 1.00 0.00 C ATOM 198 C ASP A 16 5.575 -6.695 0.965 1.00 0.00 C ATOM 199 O ASP A 16 4.896 -7.720 0.883 1.00 0.00 O ATOM 200 CB ASP A 16 7.884 -7.745 1.334 1.00 0.00 C ATOM 201 CG ASP A 16 7.476 -9.203 1.049 1.00 0.00 C ATOM 202 OD1 ASP A 16 7.468 -9.611 -0.139 1.00 0.00 O ATOM 203 OD2 ASP A 16 7.214 -9.961 2.014 1.00 0.00 O ATOM 0 H ASP A 16 8.319 -5.337 1.493 1.00 0.00 H new ATOM 0 HA ASP A 16 7.031 -6.983 -0.513 1.00 0.00 H new ATOM 0 HB2 ASP A 16 8.940 -7.619 1.095 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.772 -7.547 2.400 1.00 0.00 H new ATOM 208 N PHE A 17 5.052 -5.556 1.434 1.00 0.00 N ATOM 209 CA PHE A 17 3.721 -5.451 2.045 1.00 0.00 C ATOM 210 C PHE A 17 2.566 -5.293 1.030 1.00 0.00 C ATOM 211 O PHE A 17 2.746 -4.780 -0.080 1.00 0.00 O ATOM 212 CB PHE A 17 3.743 -4.325 3.091 1.00 0.00 C ATOM 213 CG PHE A 17 2.700 -4.470 4.184 1.00 0.00 C ATOM 214 CD1 PHE A 17 2.934 -5.342 5.265 1.00 0.00 C ATOM 215 CD2 PHE A 17 1.497 -3.744 4.122 1.00 0.00 C ATOM 216 CE1 PHE A 17 1.970 -5.484 6.280 1.00 0.00 C ATOM 217 CE2 PHE A 17 0.534 -3.886 5.136 1.00 0.00 C ATOM 218 CZ PHE A 17 0.768 -4.756 6.217 1.00 0.00 C ATOM 0 H PHE A 17 5.550 -4.666 1.399 1.00 0.00 H new ATOM 0 HA PHE A 17 3.505 -6.401 2.533 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.731 -4.290 3.550 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.592 -3.371 2.585 1.00 0.00 H new ATOM 0 HD1 PHE A 17 3.856 -5.903 5.315 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.313 -3.076 3.294 1.00 0.00 H new ATOM 0 HE1 PHE A 17 2.153 -6.153 7.108 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.388 -3.326 5.085 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.027 -4.864 6.996 1.00 0.00 H new ATOM 228 N TYR A 18 1.362 -5.718 1.430 1.00 0.00 N ATOM 229 CA TYR A 18 0.126 -5.694 0.631 1.00 0.00 C ATOM 230 C TYR A 18 -0.980 -4.821 1.254 1.00 0.00 C ATOM 231 O TYR A 18 -1.130 -4.768 2.475 1.00 0.00 O ATOM 232 CB TYR A 18 -0.417 -7.124 0.468 1.00 0.00 C ATOM 233 CG TYR A 18 0.474 -8.079 -0.301 1.00 0.00 C ATOM 234 CD1 TYR A 18 1.608 -8.640 0.318 1.00 0.00 C ATOM 235 CD2 TYR A 18 0.159 -8.428 -1.627 1.00 0.00 C ATOM 236 CE1 TYR A 18 2.438 -9.520 -0.394 1.00 0.00 C ATOM 237 CE2 TYR A 18 0.979 -9.322 -2.340 1.00 0.00 C ATOM 238 CZ TYR A 18 2.126 -9.875 -1.724 1.00 0.00 C ATOM 239 OH TYR A 18 2.932 -10.744 -2.396 1.00 0.00 O ATOM 0 H TYR A 18 1.213 -6.106 2.361 1.00 0.00 H new ATOM 0 HA TYR A 18 0.391 -5.259 -0.333 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.596 -7.541 1.459 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.383 -7.072 -0.035 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.840 -8.392 1.343 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.716 -8.008 -2.100 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.320 -9.927 0.078 1.00 0.00 H new ATOM 0 HE2 TYR A 18 0.733 -9.586 -3.358 1.00 0.00 H new ATOM 0 HH TYR A 18 2.579 -10.886 -3.299 1.00 0.00 H new ATOM 249 N PHE A 19 -1.807 -4.208 0.403 1.00 0.00 N ATOM 250 CA PHE A 19 -3.054 -3.523 0.773 1.00 0.00 C ATOM 251 C PHE A 19 -4.184 -3.899 -0.206 1.00 0.00 C ATOM 252 O PHE A 19 -3.941 -4.455 -1.281 1.00 0.00 O ATOM 253 CB PHE A 19 -2.852 -1.995 0.855 1.00 0.00 C ATOM 254 CG PHE A 19 -2.049 -1.498 2.047 1.00 0.00 C ATOM 255 CD1 PHE A 19 -2.689 -1.288 3.285 1.00 0.00 C ATOM 256 CD2 PHE A 19 -0.680 -1.196 1.918 1.00 0.00 C ATOM 257 CE1 PHE A 19 -1.963 -0.783 4.381 1.00 0.00 C ATOM 258 CE2 PHE A 19 0.047 -0.694 3.012 1.00 0.00 C ATOM 259 CZ PHE A 19 -0.595 -0.484 4.245 1.00 0.00 C ATOM 0 H PHE A 19 -1.622 -4.172 -0.599 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.348 -3.857 1.768 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.356 -1.663 -0.057 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.832 -1.518 0.876 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.739 -1.515 3.393 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -0.184 -1.351 0.971 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.458 -0.625 5.328 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.098 -0.470 2.905 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.040 -0.094 5.085 1.00 0.00 H new ATOM 269 N MET A 20 -5.434 -3.619 0.174 1.00 0.00 N ATOM 270 CA MET A 20 -6.645 -3.910 -0.608 1.00 0.00 C ATOM 271 C MET A 20 -7.683 -2.795 -0.396 1.00 0.00 C ATOM 272 O MET A 20 -7.856 -2.340 0.734 1.00 0.00 O ATOM 273 CB MET A 20 -7.165 -5.300 -0.191 1.00 0.00 C ATOM 274 CG MET A 20 -8.222 -5.904 -1.125 1.00 0.00 C ATOM 275 SD MET A 20 -9.920 -5.277 -0.997 1.00 0.00 S ATOM 276 CE MET A 20 -10.384 -5.865 0.655 1.00 0.00 C ATOM 0 H MET A 20 -5.641 -3.168 1.065 1.00 0.00 H new ATOM 0 HA MET A 20 -6.430 -3.934 -1.676 1.00 0.00 H new ATOM 0 HB2 MET A 20 -6.319 -5.985 -0.133 1.00 0.00 H new ATOM 0 HB3 MET A 20 -7.586 -5.228 0.812 1.00 0.00 H new ATOM 0 HG2 MET A 20 -7.886 -5.755 -2.151 1.00 0.00 H new ATOM 0 HG3 MET A 20 -8.248 -6.980 -0.951 1.00 0.00 H new ATOM 0 HE1 MET A 20 -11.459 -5.747 0.795 1.00 0.00 H new ATOM 0 HE2 MET A 20 -10.118 -6.917 0.755 1.00 0.00 H new ATOM 0 HE3 MET A 20 -9.854 -5.284 1.410 1.00 0.00 H new ATOM 286 N LYS A 21 -8.327 -2.343 -1.486 1.00 0.00 N ATOM 287 CA LYS A 21 -9.326 -1.251 -1.648 1.00 0.00 C ATOM 288 C LYS A 21 -9.009 0.155 -1.095 1.00 0.00 C ATOM 289 O LYS A 21 -9.468 1.138 -1.677 1.00 0.00 O ATOM 290 CB LYS A 21 -10.747 -1.720 -1.269 1.00 0.00 C ATOM 291 CG LYS A 21 -10.998 -1.922 0.236 1.00 0.00 C ATOM 292 CD LYS A 21 -12.461 -2.291 0.511 1.00 0.00 C ATOM 293 CE LYS A 21 -12.668 -2.498 2.017 1.00 0.00 C ATOM 294 NZ LYS A 21 -14.078 -2.844 2.333 1.00 0.00 N ATOM 0 H LYS A 21 -8.143 -2.782 -2.388 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.260 -1.061 -2.719 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.464 -0.990 -1.645 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -10.950 -2.660 -1.783 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.345 -2.709 0.614 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -10.743 -1.010 0.775 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.119 -1.501 0.149 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.725 -3.200 -0.030 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -12.010 -3.292 2.369 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.387 -1.591 2.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -14.181 -2.977 3.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.703 -2.074 2.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -14.338 -3.723 1.842 1.00 0.00 H new ATOM 308 N ASN A 22 -8.223 0.294 -0.028 1.00 0.00 N ATOM 309 CA ASN A 22 -7.891 1.563 0.632 1.00 0.00 C ATOM 310 C ASN A 22 -6.750 2.324 -0.083 1.00 0.00 C ATOM 311 O ASN A 22 -5.702 2.607 0.504 1.00 0.00 O ATOM 312 CB ASN A 22 -7.620 1.294 2.128 1.00 0.00 C ATOM 313 CG ASN A 22 -8.864 0.855 2.885 1.00 0.00 C ATOM 314 OD1 ASN A 22 -9.069 -0.312 3.184 1.00 0.00 O ATOM 315 ND2 ASN A 22 -9.743 1.774 3.217 1.00 0.00 N ATOM 0 H ASN A 22 -7.780 -0.507 0.422 1.00 0.00 H new ATOM 0 HA ASN A 22 -8.742 2.240 0.561 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -6.854 0.524 2.221 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -7.221 2.198 2.588 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -10.590 1.511 3.721 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -9.578 2.750 2.971 1.00 0.00 H new ATOM 322 N GLY A 23 -6.953 2.685 -1.355 1.00 0.00 N ATOM 323 CA GLY A 23 -5.975 3.428 -2.167 1.00 0.00 C ATOM 324 C GLY A 23 -5.551 4.770 -1.552 1.00 0.00 C ATOM 325 O GLY A 23 -4.379 5.140 -1.608 1.00 0.00 O ATOM 0 H GLY A 23 -7.813 2.467 -1.859 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.090 2.808 -2.310 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.400 3.609 -3.154 1.00 0.00 H new ATOM 329 N SER A 24 -6.474 5.453 -0.865 1.00 0.00 N ATOM 330 CA SER A 24 -6.216 6.706 -0.135 1.00 0.00 C ATOM 331 C SER A 24 -5.259 6.547 1.057 1.00 0.00 C ATOM 332 O SER A 24 -4.661 7.534 1.489 1.00 0.00 O ATOM 333 CB SER A 24 -7.541 7.297 0.368 1.00 0.00 C ATOM 334 OG SER A 24 -8.457 7.464 -0.706 1.00 0.00 O ATOM 0 H SER A 24 -7.444 5.145 -0.798 1.00 0.00 H new ATOM 0 HA SER A 24 -5.729 7.373 -0.847 1.00 0.00 H new ATOM 0 HB2 SER A 24 -7.974 6.641 1.123 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.357 8.258 0.848 1.00 0.00 H new ATOM 0 HG SER A 24 -9.295 7.840 -0.365 1.00 0.00 H new ATOM 340 N ASP A 25 -5.089 5.325 1.580 1.00 0.00 N ATOM 341 CA ASP A 25 -4.094 4.972 2.605 1.00 0.00 C ATOM 342 C ASP A 25 -2.792 4.421 1.990 1.00 0.00 C ATOM 343 O ASP A 25 -1.700 4.726 2.475 1.00 0.00 O ATOM 344 CB ASP A 25 -4.719 3.982 3.595 1.00 0.00 C ATOM 345 CG ASP A 25 -3.848 3.811 4.853 1.00 0.00 C ATOM 346 OD1 ASP A 25 -3.720 4.784 5.634 1.00 0.00 O ATOM 347 OD2 ASP A 25 -3.322 2.696 5.083 1.00 0.00 O ATOM 0 H ASP A 25 -5.658 4.529 1.293 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.810 5.879 3.139 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -5.710 4.332 3.883 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -4.851 3.015 3.109 1.00 0.00 H new ATOM 352 N LEU A 26 -2.883 3.686 0.872 1.00 0.00 N ATOM 353 CA LEU A 26 -1.724 3.220 0.098 1.00 0.00 C ATOM 354 C LEU A 26 -0.849 4.388 -0.387 1.00 0.00 C ATOM 355 O LEU A 26 0.377 4.306 -0.313 1.00 0.00 O ATOM 356 CB LEU A 26 -2.212 2.368 -1.091 1.00 0.00 C ATOM 357 CG LEU A 26 -1.086 1.875 -2.026 1.00 0.00 C ATOM 358 CD1 LEU A 26 -0.093 0.967 -1.300 1.00 0.00 C ATOM 359 CD2 LEU A 26 -1.680 1.118 -3.213 1.00 0.00 C ATOM 0 H LEU A 26 -3.776 3.395 0.475 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.099 2.609 0.750 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.752 1.503 -0.705 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.922 2.953 -1.675 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.549 2.758 -2.374 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.681 0.644 -1.996 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.365 1.514 -0.476 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.616 0.094 -0.909 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.876 0.775 -3.865 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.245 0.259 -2.851 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.343 1.779 -3.771 1.00 0.00 H new ATOM 371 N GLN A 27 -1.458 5.498 -0.821 1.00 0.00 N ATOM 372 CA GLN A 27 -0.720 6.713 -1.189 1.00 0.00 C ATOM 373 C GLN A 27 0.166 7.217 -0.041 1.00 0.00 C ATOM 374 O GLN A 27 1.320 7.570 -0.276 1.00 0.00 O ATOM 375 CB GLN A 27 -1.699 7.819 -1.613 1.00 0.00 C ATOM 376 CG GLN A 27 -2.327 7.591 -2.994 1.00 0.00 C ATOM 377 CD GLN A 27 -1.299 7.574 -4.125 1.00 0.00 C ATOM 378 OE1 GLN A 27 -1.047 6.558 -4.759 1.00 0.00 O ATOM 379 NE2 GLN A 27 -0.657 8.685 -4.419 1.00 0.00 N ATOM 0 H GLN A 27 -2.469 5.580 -0.927 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.069 6.458 -2.025 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.493 7.893 -0.870 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -1.175 8.775 -1.615 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -2.868 6.645 -2.989 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.059 8.375 -3.188 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.855 9.541 -3.901 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.038 8.690 -5.165 1.00 0.00 H new ATOM 388 N ARG A 28 -0.327 7.179 1.205 1.00 0.00 N ATOM 389 CA ARG A 28 0.430 7.584 2.409 1.00 0.00 C ATOM 390 C ARG A 28 1.608 6.643 2.671 1.00 0.00 C ATOM 391 O ARG A 28 2.718 7.107 2.922 1.00 0.00 O ATOM 392 CB ARG A 28 -0.478 7.661 3.656 1.00 0.00 C ATOM 393 CG ARG A 28 -1.889 8.223 3.430 1.00 0.00 C ATOM 394 CD ARG A 28 -1.927 9.633 2.831 1.00 0.00 C ATOM 395 NE ARG A 28 -3.296 9.957 2.386 1.00 0.00 N ATOM 396 CZ ARG A 28 -3.840 11.152 2.258 1.00 0.00 C ATOM 397 NH1 ARG A 28 -3.192 12.249 2.529 1.00 0.00 N ATOM 398 NH2 ARG A 28 -5.068 11.263 1.841 1.00 0.00 N ATOM 0 H ARG A 28 -1.274 6.863 1.413 1.00 0.00 H new ATOM 0 HA ARG A 28 0.823 8.582 2.213 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.571 6.659 4.075 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.020 8.276 4.406 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.433 7.548 2.770 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.419 8.233 4.383 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.595 10.360 3.572 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.238 9.698 1.989 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.892 9.164 2.150 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.226 12.204 2.854 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.650 13.153 2.416 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -5.607 10.427 1.614 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.491 12.186 1.741 1.00 0.00 H new ATOM 412 N HIS A 29 1.386 5.333 2.546 1.00 0.00 N ATOM 413 CA HIS A 29 2.428 4.306 2.680 1.00 0.00 C ATOM 414 C HIS A 29 3.537 4.455 1.619 1.00 0.00 C ATOM 415 O HIS A 29 4.716 4.270 1.918 1.00 0.00 O ATOM 416 CB HIS A 29 1.762 2.921 2.611 1.00 0.00 C ATOM 417 CG HIS A 29 2.737 1.781 2.743 1.00 0.00 C ATOM 418 ND1 HIS A 29 3.193 1.229 3.919 1.00 0.00 N ATOM 419 CD2 HIS A 29 3.341 1.103 1.720 1.00 0.00 C ATOM 420 CE1 HIS A 29 4.053 0.244 3.622 1.00 0.00 C ATOM 421 NE2 HIS A 29 4.210 0.140 2.278 1.00 0.00 N ATOM 0 H HIS A 29 0.463 4.947 2.346 1.00 0.00 H new ATOM 0 HA HIS A 29 2.923 4.428 3.644 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.016 2.845 3.402 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.232 2.828 1.663 1.00 0.00 H new ATOM 0 HD1 HIS A 29 2.922 1.520 4.858 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.181 1.275 0.666 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.551 -0.379 4.350 1.00 0.00 H new ATOM 429 N ILE A 30 3.185 4.840 0.390 1.00 0.00 N ATOM 430 CA ILE A 30 4.145 5.075 -0.698 1.00 0.00 C ATOM 431 C ILE A 30 4.899 6.394 -0.515 1.00 0.00 C ATOM 432 O ILE A 30 6.128 6.413 -0.552 1.00 0.00 O ATOM 433 CB ILE A 30 3.419 5.012 -2.054 1.00 0.00 C ATOM 434 CG1 ILE A 30 3.019 3.550 -2.344 1.00 0.00 C ATOM 435 CG2 ILE A 30 4.310 5.580 -3.170 1.00 0.00 C ATOM 436 CD1 ILE A 30 2.080 3.436 -3.543 1.00 0.00 C ATOM 0 H ILE A 30 2.215 5.000 0.116 1.00 0.00 H new ATOM 0 HA ILE A 30 4.898 4.287 -0.673 1.00 0.00 H new ATOM 0 HB ILE A 30 2.517 5.623 -2.016 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.916 2.960 -2.530 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.535 3.126 -1.464 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.780 5.527 -4.121 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.554 6.619 -2.948 1.00 0.00 H new ATOM 0 HG23 ILE A 30 5.229 4.997 -3.234 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.826 2.389 -3.708 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.170 4.003 -3.348 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.573 3.834 -4.430 1.00 0.00 H new ATOM 448 N TRP A 31 4.182 7.488 -0.259 1.00 0.00 N ATOM 449 CA TRP A 31 4.783 8.792 0.057 1.00 0.00 C ATOM 450 C TRP A 31 5.751 8.720 1.253 1.00 0.00 C ATOM 451 O TRP A 31 6.732 9.463 1.300 1.00 0.00 O ATOM 452 CB TRP A 31 3.666 9.817 0.302 1.00 0.00 C ATOM 453 CG TRP A 31 2.933 10.279 -0.924 1.00 0.00 C ATOM 454 CD1 TRP A 31 3.470 10.391 -2.160 1.00 0.00 C ATOM 455 CD2 TRP A 31 1.545 10.726 -1.057 1.00 0.00 C ATOM 456 NE1 TRP A 31 2.517 10.839 -3.046 1.00 0.00 N ATOM 457 CE2 TRP A 31 1.311 11.073 -2.423 1.00 0.00 C ATOM 458 CE3 TRP A 31 0.463 10.888 -0.163 1.00 0.00 C ATOM 459 CZ2 TRP A 31 0.072 11.548 -2.880 1.00 0.00 C ATOM 460 CZ3 TRP A 31 -0.787 11.362 -0.610 1.00 0.00 C ATOM 461 CH2 TRP A 31 -0.986 11.690 -1.964 1.00 0.00 C ATOM 0 H TRP A 31 3.162 7.499 -0.264 1.00 0.00 H new ATOM 0 HA TRP A 31 5.384 9.107 -0.796 1.00 0.00 H new ATOM 0 HB2 TRP A 31 2.944 9.383 0.994 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.097 10.688 0.796 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.495 10.163 -2.414 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.683 10.980 -4.042 1.00 0.00 H new ATOM 0 HE3 TRP A 31 0.596 10.644 0.881 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -0.067 11.801 -3.921 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.599 11.474 0.093 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.948 12.050 -2.299 1.00 0.00 H new ATOM 472 N ALA A 32 5.542 7.777 2.174 1.00 0.00 N ATOM 473 CA ALA A 32 6.456 7.510 3.285 1.00 0.00 C ATOM 474 C ALA A 32 7.777 6.852 2.832 1.00 0.00 C ATOM 475 O ALA A 32 8.845 7.239 3.314 1.00 0.00 O ATOM 476 CB ALA A 32 5.724 6.647 4.318 1.00 0.00 C ATOM 0 H ALA A 32 4.722 7.170 2.169 1.00 0.00 H new ATOM 0 HA ALA A 32 6.747 8.461 3.731 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.390 6.437 5.155 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.844 7.180 4.679 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.416 5.709 3.856 1.00 0.00 H new ATOM 482 N HIS A 33 7.741 5.922 1.868 1.00 0.00 N ATOM 483 CA HIS A 33 8.949 5.373 1.232 1.00 0.00 C ATOM 484 C HIS A 33 9.698 6.430 0.396 1.00 0.00 C ATOM 485 O HIS A 33 10.930 6.441 0.369 1.00 0.00 O ATOM 486 CB HIS A 33 8.591 4.170 0.348 1.00 0.00 C ATOM 487 CG HIS A 33 8.130 2.945 1.095 1.00 0.00 C ATOM 488 ND1 HIS A 33 8.887 2.182 1.953 1.00 0.00 N ATOM 489 CD2 HIS A 33 6.945 2.288 0.915 1.00 0.00 C ATOM 490 CE1 HIS A 33 8.185 1.088 2.283 1.00 0.00 C ATOM 491 NE2 HIS A 33 6.987 1.082 1.649 1.00 0.00 N ATOM 0 H HIS A 33 6.873 5.528 1.506 1.00 0.00 H new ATOM 0 HA HIS A 33 9.614 5.051 2.034 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.807 4.470 -0.347 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.463 3.906 -0.250 1.00 0.00 H new ATOM 0 HD1 HIS A 33 9.825 2.410 2.283 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.117 2.633 0.313 1.00 0.00 H new ATOM 0 HE1 HIS A 33 8.527 0.319 2.960 1.00 0.00 H new ATOM 499 N GLU A 34 8.973 7.363 -0.228 1.00 0.00 N ATOM 500 CA GLU A 34 9.541 8.542 -0.904 1.00 0.00 C ATOM 501 C GLU A 34 10.051 9.638 0.064 1.00 0.00 C ATOM 502 O GLU A 34 10.624 10.636 -0.378 1.00 0.00 O ATOM 503 CB GLU A 34 8.524 9.121 -1.905 1.00 0.00 C ATOM 504 CG GLU A 34 8.239 8.168 -3.071 1.00 0.00 C ATOM 505 CD GLU A 34 7.418 8.882 -4.164 1.00 0.00 C ATOM 506 OE1 GLU A 34 6.171 8.941 -4.053 1.00 0.00 O ATOM 507 OE2 GLU A 34 8.019 9.406 -5.135 1.00 0.00 O ATOM 0 H GLU A 34 7.955 7.323 -0.281 1.00 0.00 H new ATOM 0 HA GLU A 34 10.424 8.193 -1.439 1.00 0.00 H new ATOM 0 HB2 GLU A 34 7.592 9.342 -1.384 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.902 10.066 -2.296 1.00 0.00 H new ATOM 0 HG2 GLU A 34 9.178 7.807 -3.491 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.694 7.295 -2.710 1.00 0.00 H new ATOM 514 N GLY A 35 9.880 9.466 1.382 1.00 0.00 N ATOM 515 CA GLY A 35 10.395 10.373 2.418 1.00 0.00 C ATOM 516 C GLY A 35 9.629 11.699 2.564 1.00 0.00 C ATOM 517 O GLY A 35 10.185 12.675 3.075 1.00 0.00 O ATOM 0 H GLY A 35 9.367 8.673 1.767 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.376 9.853 3.376 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.439 10.597 2.197 1.00 0.00 H new ATOM 521 N VAL A 36 8.374 11.760 2.107 1.00 0.00 N ATOM 522 CA VAL A 36 7.515 12.957 2.167 1.00 0.00 C ATOM 523 C VAL A 36 7.097 13.260 3.615 1.00 0.00 C ATOM 524 O VAL A 36 6.734 12.352 4.370 1.00 0.00 O ATOM 525 CB VAL A 36 6.274 12.785 1.265 1.00 0.00 C ATOM 526 CG1 VAL A 36 5.383 14.033 1.242 1.00 0.00 C ATOM 527 CG2 VAL A 36 6.662 12.478 -0.190 1.00 0.00 C ATOM 0 H VAL A 36 7.912 10.961 1.674 1.00 0.00 H new ATOM 0 HA VAL A 36 8.091 13.805 1.797 1.00 0.00 H new ATOM 0 HB VAL A 36 5.726 11.949 1.700 1.00 0.00 H new ATOM 0 HG11 VAL A 36 4.526 13.856 0.592 1.00 0.00 H new ATOM 0 HG12 VAL A 36 5.035 14.250 2.252 1.00 0.00 H new ATOM 0 HG13 VAL A 36 5.955 14.881 0.865 1.00 0.00 H new ATOM 0 HG21 VAL A 36 5.760 12.364 -0.791 1.00 0.00 H new ATOM 0 HG22 VAL A 36 7.262 13.297 -0.587 1.00 0.00 H new ATOM 0 HG23 VAL A 36 7.240 11.555 -0.225 1.00 0.00 H new ATOM 537 N LYS A 37 7.124 14.546 3.993 1.00 0.00 N ATOM 538 CA LYS A 37 6.699 15.076 5.304 1.00 0.00 C ATOM 539 C LYS A 37 6.065 16.475 5.210 1.00 0.00 C ATOM 540 O LYS A 37 5.258 16.814 6.102 1.00 0.00 O ATOM 541 CB LYS A 37 7.852 15.000 6.336 1.00 0.00 C ATOM 542 CG LYS A 37 9.282 15.388 5.892 1.00 0.00 C ATOM 543 CD LYS A 37 9.448 16.753 5.205 1.00 0.00 C ATOM 544 CE LYS A 37 8.952 17.923 6.065 1.00 0.00 C ATOM 545 NZ LYS A 37 8.350 18.987 5.223 1.00 0.00 N ATOM 546 OXT LYS A 37 6.379 17.230 4.261 1.00 0.00 O ATOM 0 H LYS A 37 7.457 15.280 3.368 1.00 0.00 H new ATOM 0 HA LYS A 37 5.900 14.430 5.668 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.584 15.639 7.177 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.890 13.978 6.712 1.00 0.00 H new ATOM 0 HG2 LYS A 37 9.927 15.369 6.770 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.647 14.619 5.212 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.500 16.907 4.965 1.00 0.00 H new ATOM 0 HD3 LYS A 37 8.903 16.747 4.261 1.00 0.00 H new ATOM 0 HE2 LYS A 37 8.216 17.564 6.784 1.00 0.00 H new ATOM 0 HE3 LYS A 37 9.783 18.335 6.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 8.023 19.766 5.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 9.061 19.344 4.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 7.543 18.597 4.695 1.00 0.00 H new TER 560 LYS A 37 HETATM 561 ZN ZN A 101 5.786 -0.364 1.318 1.00 0.00 ZN