USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 290 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 30 HIS HE2 : A 30 HIS NE2 : A 38 ZNZN :(H bumps) USER MOD NoAdj-H: A 34 HIS HE2 : A 34 HIS NE2 : A 38 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -161:sc= 0.759 (180deg=0.574) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 132:sc= 1.1 USER MOD Single : A 6 SER OG : rot -172:sc= -2.93! USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -1.89! C(o=-1.9!,f=-7!) USER MOD Single : A 20 SER OG : rot 170:sc= -0.131 USER MOD Single : A 22 SER OG : rot 180:sc= 0.0673 USER MOD Single : A 24 SER OG : rot -96:sc= 0.258 USER MOD Single : A 26 HIS : no HD1:sc= -0.222 X(o=-0.22,f=0.017) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.384 5.595 -2.596 1.00 0.00 N ATOM 2 CA GLY A 1 9.147 4.326 -2.588 1.00 0.00 C ATOM 3 C GLY A 1 10.631 4.574 -2.465 1.00 0.00 C ATOM 4 O GLY A 1 11.094 5.693 -2.687 1.00 0.00 O ATOM 0 H1 GLY A 1 7.390 5.404 -2.359 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.788 6.247 -1.894 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.438 6.026 -3.541 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.811 3.703 -1.759 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.944 3.772 -3.505 1.00 0.00 H new ATOM 10 N SER A 2 11.367 3.557 -2.050 1.00 0.00 N ATOM 11 CA SER A 2 12.798 3.694 -1.836 1.00 0.00 C ATOM 12 C SER A 2 13.545 2.422 -2.235 1.00 0.00 C ATOM 13 O SER A 2 14.682 2.489 -2.703 1.00 0.00 O ATOM 14 CB SER A 2 13.076 4.031 -0.369 1.00 0.00 C ATOM 15 OG SER A 2 11.882 3.987 0.401 1.00 0.00 O ATOM 0 H SER A 2 10.997 2.627 -1.854 1.00 0.00 H new ATOM 0 HA SER A 2 13.159 4.506 -2.468 1.00 0.00 H new ATOM 0 HB2 SER A 2 13.801 3.326 0.038 1.00 0.00 H new ATOM 0 HB3 SER A 2 13.521 5.023 -0.299 1.00 0.00 H new ATOM 0 HG SER A 2 12.087 4.204 1.334 1.00 0.00 H new ATOM 21 N THR A 3 12.915 1.266 -2.035 1.00 0.00 N ATOM 22 CA THR A 3 13.547 -0.012 -2.350 1.00 0.00 C ATOM 23 C THR A 3 13.615 -0.234 -3.858 1.00 0.00 C ATOM 24 O THR A 3 12.678 -0.763 -4.458 1.00 0.00 O ATOM 25 CB THR A 3 12.799 -1.189 -1.693 1.00 0.00 C ATOM 26 OG1 THR A 3 12.135 -0.746 -0.501 1.00 0.00 O ATOM 27 CG2 THR A 3 13.762 -2.317 -1.352 1.00 0.00 C ATOM 0 H THR A 3 11.971 1.189 -1.658 1.00 0.00 H new ATOM 0 HA THR A 3 14.560 0.027 -1.948 1.00 0.00 H new ATOM 0 HB THR A 3 12.060 -1.562 -2.402 1.00 0.00 H new ATOM 0 HG1 THR A 3 11.209 -1.068 -0.503 1.00 0.00 H new ATOM 0 HG21 THR A 3 13.213 -3.137 -0.889 1.00 0.00 H new ATOM 0 HG22 THR A 3 14.244 -2.672 -2.263 1.00 0.00 H new ATOM 0 HG23 THR A 3 14.520 -1.951 -0.659 1.00 0.00 H new ATOM 35 N ARG A 4 14.716 0.217 -4.462 1.00 0.00 N ATOM 36 CA ARG A 4 14.928 0.123 -5.904 1.00 0.00 C ATOM 37 C ARG A 4 13.793 0.809 -6.662 1.00 0.00 C ATOM 38 O ARG A 4 13.674 2.032 -6.624 1.00 0.00 O ATOM 39 CB ARG A 4 15.070 -1.338 -6.335 1.00 0.00 C ATOM 40 CG ARG A 4 16.502 -1.840 -6.306 1.00 0.00 C ATOM 41 CD ARG A 4 16.895 -2.477 -7.625 1.00 0.00 C ATOM 42 NE ARG A 4 16.364 -3.832 -7.760 1.00 0.00 N ATOM 43 CZ ARG A 4 15.627 -4.247 -8.790 1.00 0.00 C ATOM 44 NH1 ARG A 4 15.334 -3.414 -9.782 1.00 0.00 N ATOM 45 NH2 ARG A 4 15.184 -5.496 -8.829 1.00 0.00 N ATOM 0 H ARG A 4 15.487 0.659 -3.961 1.00 0.00 H new ATOM 0 HA ARG A 4 15.857 0.639 -6.148 1.00 0.00 H new ATOM 0 HB2 ARG A 4 14.461 -1.962 -5.681 1.00 0.00 H new ATOM 0 HB3 ARG A 4 14.674 -1.451 -7.344 1.00 0.00 H new ATOM 0 HG2 ARG A 4 17.175 -1.011 -6.086 1.00 0.00 H new ATOM 0 HG3 ARG A 4 16.618 -2.566 -5.501 1.00 0.00 H new ATOM 0 HD2 ARG A 4 16.530 -1.861 -8.447 1.00 0.00 H new ATOM 0 HD3 ARG A 4 17.982 -2.504 -7.705 1.00 0.00 H new ATOM 0 HE ARG A 4 16.570 -4.502 -7.019 1.00 0.00 H new ATOM 0 HH11 ARG A 4 15.673 -2.452 -9.758 1.00 0.00 H new ATOM 0 HH12 ARG A 4 14.770 -3.736 -10.568 1.00 0.00 H new ATOM 0 HH21 ARG A 4 15.407 -6.140 -8.070 1.00 0.00 H new ATOM 0 HH22 ARG A 4 14.620 -5.813 -9.618 1.00 0.00 H new ATOM 59 N GLY A 5 12.904 0.021 -7.250 1.00 0.00 N ATOM 60 CA GLY A 5 11.746 0.578 -7.920 1.00 0.00 C ATOM 61 C GLY A 5 10.498 0.484 -7.066 1.00 0.00 C ATOM 62 O GLY A 5 9.418 0.166 -7.567 1.00 0.00 O ATOM 0 H GLY A 5 12.964 -0.997 -7.275 1.00 0.00 H new ATOM 0 HA2 GLY A 5 11.938 1.622 -8.168 1.00 0.00 H new ATOM 0 HA3 GLY A 5 11.583 0.051 -8.860 1.00 0.00 H new ATOM 66 N SER A 6 10.662 0.755 -5.772 1.00 0.00 N ATOM 67 CA SER A 6 9.581 0.697 -4.803 1.00 0.00 C ATOM 68 C SER A 6 8.995 -0.711 -4.698 1.00 0.00 C ATOM 69 O SER A 6 7.784 -0.886 -4.534 1.00 0.00 O ATOM 70 CB SER A 6 8.507 1.712 -5.162 1.00 0.00 C ATOM 71 OG SER A 6 9.061 3.009 -5.305 1.00 0.00 O ATOM 0 H SER A 6 11.559 1.023 -5.368 1.00 0.00 H new ATOM 0 HA SER A 6 9.987 0.948 -3.823 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.019 1.417 -6.091 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.740 1.724 -4.388 1.00 0.00 H new ATOM 0 HG SER A 6 8.339 3.663 -5.411 1.00 0.00 H new ATOM 77 N THR A 7 9.858 -1.707 -4.836 1.00 0.00 N ATOM 78 CA THR A 7 9.461 -3.098 -4.744 1.00 0.00 C ATOM 79 C THR A 7 10.469 -3.892 -3.925 1.00 0.00 C ATOM 80 O THR A 7 11.520 -4.292 -4.431 1.00 0.00 O ATOM 81 CB THR A 7 9.309 -3.716 -6.142 1.00 0.00 C ATOM 82 OG1 THR A 7 10.047 -2.942 -7.104 1.00 0.00 O ATOM 83 CG2 THR A 7 7.851 -3.751 -6.546 1.00 0.00 C ATOM 0 H THR A 7 10.853 -1.570 -5.015 1.00 0.00 H new ATOM 0 HA THR A 7 8.495 -3.139 -4.241 1.00 0.00 H new ATOM 0 HB THR A 7 9.699 -4.734 -6.114 1.00 0.00 H new ATOM 0 HG1 THR A 7 9.947 -3.343 -7.993 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.759 -4.191 -7.539 1.00 0.00 H new ATOM 0 HG22 THR A 7 7.289 -4.350 -5.830 1.00 0.00 H new ATOM 0 HG23 THR A 7 7.453 -2.736 -6.561 1.00 0.00 H new ATOM 91 N GLY A 8 10.179 -4.056 -2.646 1.00 0.00 N ATOM 92 CA GLY A 8 11.085 -4.750 -1.766 1.00 0.00 C ATOM 93 C GLY A 8 10.460 -5.969 -1.121 1.00 0.00 C ATOM 94 O GLY A 8 10.540 -7.075 -1.660 1.00 0.00 O ATOM 0 H GLY A 8 9.326 -3.718 -2.201 1.00 0.00 H new ATOM 0 HA2 GLY A 8 11.968 -5.055 -2.328 1.00 0.00 H new ATOM 0 HA3 GLY A 8 11.423 -4.066 -0.988 1.00 0.00 H new ATOM 98 N ILE A 9 9.892 -5.779 0.062 1.00 0.00 N ATOM 99 CA ILE A 9 9.321 -6.893 0.819 1.00 0.00 C ATOM 100 C ILE A 9 7.934 -7.281 0.299 1.00 0.00 C ATOM 101 O ILE A 9 7.198 -6.418 -0.178 1.00 0.00 O ATOM 102 CB ILE A 9 9.227 -6.536 2.321 1.00 0.00 C ATOM 103 CG1 ILE A 9 10.442 -5.708 2.751 1.00 0.00 C ATOM 104 CG2 ILE A 9 9.120 -7.797 3.171 1.00 0.00 C ATOM 105 CD1 ILE A 9 10.349 -5.188 4.169 1.00 0.00 C ATOM 0 H ILE A 9 9.813 -4.871 0.519 1.00 0.00 H new ATOM 0 HA ILE A 9 9.986 -7.746 0.687 1.00 0.00 H new ATOM 0 HB ILE A 9 8.326 -5.941 2.474 1.00 0.00 H new ATOM 0 HG12 ILE A 9 11.340 -6.319 2.655 1.00 0.00 H new ATOM 0 HG13 ILE A 9 10.556 -4.864 2.070 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.055 -7.522 4.224 1.00 0.00 H new ATOM 0 HG22 ILE A 9 8.227 -8.353 2.886 1.00 0.00 H new ATOM 0 HG23 ILE A 9 10.001 -8.419 3.012 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.243 -4.611 4.404 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.470 -4.551 4.266 1.00 0.00 H new ATOM 0 HD13 ILE A 9 10.266 -6.027 4.860 1.00 0.00 H new ATOM 117 N LYS A 10 7.516 -8.520 0.613 1.00 0.00 N ATOM 118 CA LYS A 10 6.155 -9.020 0.346 1.00 0.00 C ATOM 119 C LYS A 10 5.744 -8.899 -1.132 1.00 0.00 C ATOM 120 O LYS A 10 6.243 -8.056 -1.873 1.00 0.00 O ATOM 121 CB LYS A 10 5.142 -8.323 1.258 1.00 0.00 C ATOM 122 CG LYS A 10 4.819 -9.123 2.513 1.00 0.00 C ATOM 123 CD LYS A 10 5.063 -8.316 3.779 1.00 0.00 C ATOM 124 CE LYS A 10 5.120 -9.206 5.010 1.00 0.00 C ATOM 125 NZ LYS A 10 4.393 -8.613 6.167 1.00 0.00 N ATOM 0 H LYS A 10 8.119 -9.209 1.063 1.00 0.00 H new ATOM 0 HA LYS A 10 6.162 -10.087 0.570 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.533 -7.347 1.547 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.222 -8.145 0.701 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.777 -9.443 2.482 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.429 -10.026 2.535 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.999 -7.765 3.685 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.269 -7.579 3.899 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.690 -10.179 4.773 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.161 -9.376 5.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.458 -9.254 6.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.819 -7.696 6.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.394 -8.474 5.915 1.00 0.00 H new ATOM 139 N PRO A 11 4.924 -9.838 -1.624 1.00 0.00 N ATOM 140 CA PRO A 11 4.532 -9.872 -3.037 1.00 0.00 C ATOM 141 C PRO A 11 3.535 -8.768 -3.392 1.00 0.00 C ATOM 142 O PRO A 11 3.362 -8.423 -4.561 1.00 0.00 O ATOM 143 CB PRO A 11 3.885 -11.249 -3.196 1.00 0.00 C ATOM 144 CG PRO A 11 3.398 -11.594 -1.830 1.00 0.00 C ATOM 145 CD PRO A 11 4.389 -10.989 -0.875 1.00 0.00 C ATOM 0 HA PRO A 11 5.383 -9.709 -3.698 1.00 0.00 H new ATOM 0 HB2 PRO A 11 3.065 -11.222 -3.914 1.00 0.00 H new ATOM 0 HB3 PRO A 11 4.602 -11.985 -3.559 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.398 -11.196 -1.660 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.338 -12.674 -1.698 1.00 0.00 H new ATOM 0 HD2 PRO A 11 3.913 -10.678 0.055 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.175 -11.696 -0.609 1.00 0.00 H new ATOM 153 N PHE A 12 2.863 -8.237 -2.380 1.00 0.00 N ATOM 154 CA PHE A 12 1.860 -7.204 -2.583 1.00 0.00 C ATOM 155 C PHE A 12 2.156 -5.999 -1.712 1.00 0.00 C ATOM 156 O PHE A 12 1.628 -5.875 -0.614 1.00 0.00 O ATOM 157 CB PHE A 12 0.471 -7.740 -2.246 1.00 0.00 C ATOM 158 CG PHE A 12 0.110 -8.994 -2.986 1.00 0.00 C ATOM 159 CD1 PHE A 12 0.014 -8.998 -4.367 1.00 0.00 C ATOM 160 CD2 PHE A 12 -0.133 -10.168 -2.297 1.00 0.00 C ATOM 161 CE1 PHE A 12 -0.318 -10.153 -5.047 1.00 0.00 C ATOM 162 CE2 PHE A 12 -0.464 -11.326 -2.971 1.00 0.00 C ATOM 163 CZ PHE A 12 -0.557 -11.319 -4.348 1.00 0.00 C ATOM 0 H PHE A 12 2.996 -8.507 -1.406 1.00 0.00 H new ATOM 0 HA PHE A 12 1.888 -6.905 -3.631 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.416 -7.933 -1.175 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.269 -6.971 -2.470 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.201 -8.088 -4.918 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.063 -10.179 -1.219 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.391 -10.144 -6.125 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.650 -12.237 -2.421 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.816 -12.224 -4.877 1.00 0.00 H new ATOM 173 N GLN A 13 3.038 -5.140 -2.171 1.00 0.00 N ATOM 174 CA GLN A 13 3.427 -3.979 -1.396 1.00 0.00 C ATOM 175 C GLN A 13 2.953 -2.699 -2.073 1.00 0.00 C ATOM 176 O GLN A 13 2.697 -2.691 -3.277 1.00 0.00 O ATOM 177 CB GLN A 13 4.938 -3.972 -1.239 1.00 0.00 C ATOM 178 CG GLN A 13 5.660 -3.110 -2.253 1.00 0.00 C ATOM 179 CD GLN A 13 7.052 -2.758 -1.801 1.00 0.00 C ATOM 180 OE1 GLN A 13 7.849 -3.632 -1.484 1.00 0.00 O ATOM 181 NE2 GLN A 13 7.351 -1.476 -1.770 1.00 0.00 N ATOM 0 H GLN A 13 3.500 -5.222 -3.076 1.00 0.00 H new ATOM 0 HA GLN A 13 2.961 -4.028 -0.412 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.187 -3.622 -0.237 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.306 -4.995 -1.320 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.710 -3.636 -3.206 1.00 0.00 H new ATOM 0 HG3 GLN A 13 5.091 -2.196 -2.423 1.00 0.00 H new ATOM 0 HE21 GLN A 13 6.654 -0.783 -2.043 1.00 0.00 H new ATOM 0 HE22 GLN A 13 8.279 -1.176 -1.473 1.00 0.00 H new ATOM 190 N CYS A 14 2.919 -1.602 -1.324 1.00 0.00 N ATOM 191 CA CYS A 14 2.561 -0.318 -1.900 1.00 0.00 C ATOM 192 C CYS A 14 3.714 0.236 -2.725 1.00 0.00 C ATOM 193 O CYS A 14 4.816 0.440 -2.208 1.00 0.00 O ATOM 194 CB CYS A 14 2.166 0.711 -0.838 1.00 0.00 C ATOM 195 SG CYS A 14 1.751 2.328 -1.574 1.00 0.00 S ATOM 0 H CYS A 14 3.133 -1.579 -0.327 1.00 0.00 H new ATOM 0 HA CYS A 14 1.694 -0.495 -2.537 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.311 0.339 -0.274 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.986 0.834 -0.130 1.00 0.00 H new ATOM 200 N PRO A 15 3.467 0.521 -4.006 1.00 0.00 N ATOM 201 CA PRO A 15 4.474 1.094 -4.896 1.00 0.00 C ATOM 202 C PRO A 15 4.654 2.599 -4.686 1.00 0.00 C ATOM 203 O PRO A 15 5.502 3.227 -5.321 1.00 0.00 O ATOM 204 CB PRO A 15 3.909 0.804 -6.284 1.00 0.00 C ATOM 205 CG PRO A 15 2.430 0.780 -6.095 1.00 0.00 C ATOM 206 CD PRO A 15 2.185 0.282 -4.696 1.00 0.00 C ATOM 0 HA PRO A 15 5.464 0.672 -4.725 1.00 0.00 H new ATOM 0 HB2 PRO A 15 4.204 1.571 -7.000 1.00 0.00 H new ATOM 0 HB3 PRO A 15 4.274 -0.148 -6.669 1.00 0.00 H new ATOM 0 HG2 PRO A 15 2.005 1.774 -6.233 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.956 0.127 -6.828 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.367 0.821 -4.217 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.918 -0.775 -4.689 1.00 0.00 H new ATOM 214 N ASP A 16 3.875 3.177 -3.778 1.00 0.00 N ATOM 215 CA ASP A 16 3.983 4.606 -3.494 1.00 0.00 C ATOM 216 C ASP A 16 4.707 4.841 -2.177 1.00 0.00 C ATOM 217 O ASP A 16 5.523 5.757 -2.051 1.00 0.00 O ATOM 218 CB ASP A 16 2.594 5.253 -3.444 1.00 0.00 C ATOM 219 CG ASP A 16 2.657 6.768 -3.379 1.00 0.00 C ATOM 220 OD1 ASP A 16 2.831 7.320 -2.272 1.00 0.00 O ATOM 221 OD2 ASP A 16 2.524 7.417 -4.435 1.00 0.00 O ATOM 0 H ASP A 16 3.169 2.686 -3.230 1.00 0.00 H new ATOM 0 HA ASP A 16 4.559 5.065 -4.298 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.026 4.954 -4.325 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.054 4.878 -2.575 1.00 0.00 H new ATOM 226 N CYS A 17 4.365 4.039 -1.184 1.00 0.00 N ATOM 227 CA CYS A 17 4.916 4.205 0.149 1.00 0.00 C ATOM 228 C CYS A 17 6.105 3.289 0.396 1.00 0.00 C ATOM 229 O CYS A 17 6.930 3.577 1.266 1.00 0.00 O ATOM 230 CB CYS A 17 3.849 3.943 1.202 1.00 0.00 C ATOM 231 SG CYS A 17 2.372 4.983 1.030 1.00 0.00 S ATOM 0 H CYS A 17 3.707 3.265 -1.276 1.00 0.00 H new ATOM 0 HA CYS A 17 5.263 5.236 0.223 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.551 2.896 1.150 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.281 4.103 2.190 1.00 0.00 H new ATOM 236 N ASP A 18 6.065 2.115 -0.233 1.00 0.00 N ATOM 237 CA ASP A 18 7.028 1.039 0.016 1.00 0.00 C ATOM 238 C ASP A 18 6.628 0.275 1.268 1.00 0.00 C ATOM 239 O ASP A 18 7.468 -0.136 2.071 1.00 0.00 O ATOM 240 CB ASP A 18 8.469 1.552 0.129 1.00 0.00 C ATOM 241 CG ASP A 18 9.448 0.709 -0.664 1.00 0.00 C ATOM 242 OD1 ASP A 18 9.498 -0.520 -0.450 1.00 0.00 O ATOM 243 OD2 ASP A 18 10.175 1.272 -1.506 1.00 0.00 O ATOM 0 H ASP A 18 5.361 1.881 -0.933 1.00 0.00 H new ATOM 0 HA ASP A 18 7.005 0.370 -0.844 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.513 2.583 -0.223 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.767 1.560 1.177 1.00 0.00 H new ATOM 248 N ARG A 19 5.333 0.003 1.363 1.00 0.00 N ATOM 249 CA ARG A 19 4.800 -0.845 2.420 1.00 0.00 C ATOM 250 C ARG A 19 5.009 -2.299 2.029 1.00 0.00 C ATOM 251 O ARG A 19 5.834 -2.585 1.167 1.00 0.00 O ATOM 252 CB ARG A 19 3.308 -0.575 2.639 1.00 0.00 C ATOM 253 CG ARG A 19 2.935 0.895 2.580 1.00 0.00 C ATOM 254 CD ARG A 19 2.293 1.358 3.874 1.00 0.00 C ATOM 255 NE ARG A 19 0.908 0.901 4.003 1.00 0.00 N ATOM 256 CZ ARG A 19 0.379 0.471 5.155 1.00 0.00 C ATOM 257 NH1 ARG A 19 1.145 0.337 6.231 1.00 0.00 N ATOM 258 NH2 ARG A 19 -0.909 0.151 5.223 1.00 0.00 N ATOM 0 H ARG A 19 4.629 0.360 0.717 1.00 0.00 H new ATOM 0 HA ARG A 19 5.322 -0.626 3.352 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.736 -1.116 1.885 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.015 -0.976 3.609 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.827 1.490 2.382 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.248 1.064 1.751 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.875 0.988 4.718 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.320 2.447 3.921 1.00 0.00 H new ATOM 0 HE ARG A 19 0.316 0.911 3.173 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.139 0.562 6.181 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.740 0.009 7.108 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.499 0.233 4.395 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.307 -0.176 6.103 1.00 0.00 H new ATOM 272 N SER A 20 4.236 -3.210 2.605 1.00 0.00 N ATOM 273 CA SER A 20 4.330 -4.616 2.229 1.00 0.00 C ATOM 274 C SER A 20 3.194 -5.437 2.834 1.00 0.00 C ATOM 275 O SER A 20 2.972 -5.415 4.043 1.00 0.00 O ATOM 276 CB SER A 20 5.682 -5.201 2.654 1.00 0.00 C ATOM 277 OG SER A 20 6.327 -4.393 3.634 1.00 0.00 O ATOM 0 H SER A 20 3.544 -3.005 3.326 1.00 0.00 H new ATOM 0 HA SER A 20 4.245 -4.668 1.144 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.534 -6.205 3.052 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.327 -5.296 1.780 1.00 0.00 H new ATOM 0 HG SER A 20 7.101 -4.873 3.996 1.00 0.00 H new ATOM 283 N PHE A 21 2.470 -6.150 1.984 1.00 0.00 N ATOM 284 CA PHE A 21 1.357 -6.976 2.421 1.00 0.00 C ATOM 285 C PHE A 21 1.448 -8.349 1.769 1.00 0.00 C ATOM 286 O PHE A 21 2.028 -8.494 0.688 1.00 0.00 O ATOM 287 CB PHE A 21 0.014 -6.323 2.062 1.00 0.00 C ATOM 288 CG PHE A 21 -0.059 -4.849 2.358 1.00 0.00 C ATOM 289 CD1 PHE A 21 0.474 -3.921 1.475 1.00 0.00 C ATOM 290 CD2 PHE A 21 -0.663 -4.394 3.518 1.00 0.00 C ATOM 291 CE1 PHE A 21 0.405 -2.570 1.745 1.00 0.00 C ATOM 292 CE2 PHE A 21 -0.734 -3.043 3.791 1.00 0.00 C ATOM 293 CZ PHE A 21 -0.198 -2.131 2.904 1.00 0.00 C ATOM 0 H PHE A 21 2.637 -6.172 0.978 1.00 0.00 H new ATOM 0 HA PHE A 21 1.412 -7.079 3.505 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.179 -6.478 1.001 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.781 -6.831 2.608 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.948 -4.260 0.566 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.083 -5.103 4.216 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.823 -1.857 1.049 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -1.209 -2.699 4.698 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.251 -1.074 3.118 1.00 0.00 H new ATOM 303 N SER A 22 0.899 -9.353 2.427 1.00 0.00 N ATOM 304 CA SER A 22 0.924 -10.706 1.906 1.00 0.00 C ATOM 305 C SER A 22 -0.347 -10.987 1.109 1.00 0.00 C ATOM 306 O SER A 22 -0.403 -11.921 0.307 1.00 0.00 O ATOM 307 CB SER A 22 1.060 -11.697 3.058 1.00 0.00 C ATOM 308 OG SER A 22 1.025 -11.028 4.308 1.00 0.00 O ATOM 0 H SER A 22 0.429 -9.256 3.327 1.00 0.00 H new ATOM 0 HA SER A 22 1.780 -10.818 1.240 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.254 -12.429 3.010 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.996 -12.247 2.961 1.00 0.00 H new ATOM 0 HG SER A 22 1.112 -11.683 5.032 1.00 0.00 H new ATOM 314 N ARG A 23 -1.359 -10.154 1.333 1.00 0.00 N ATOM 315 CA ARG A 23 -2.632 -10.263 0.633 1.00 0.00 C ATOM 316 C ARG A 23 -2.855 -9.059 -0.246 1.00 0.00 C ATOM 317 O ARG A 23 -2.722 -7.913 0.187 1.00 0.00 O ATOM 318 CB ARG A 23 -3.786 -10.402 1.631 1.00 0.00 C ATOM 319 CG ARG A 23 -3.663 -11.615 2.537 1.00 0.00 C ATOM 320 CD ARG A 23 -4.867 -11.768 3.461 1.00 0.00 C ATOM 321 NE ARG A 23 -6.099 -11.203 2.901 1.00 0.00 N ATOM 322 CZ ARG A 23 -7.197 -11.915 2.637 1.00 0.00 C ATOM 323 NH1 ARG A 23 -7.222 -13.225 2.860 1.00 0.00 N ATOM 324 NH2 ARG A 23 -8.273 -11.304 2.159 1.00 0.00 N ATOM 0 H ARG A 23 -1.319 -9.386 2.004 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.601 -11.155 0.008 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.834 -9.503 2.246 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.725 -10.463 1.081 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.558 -12.513 1.927 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.756 -11.529 3.136 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.023 -12.826 3.672 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.651 -11.282 4.412 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.118 -10.203 2.701 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.398 -13.694 3.236 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.065 -13.761 2.655 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.258 -10.297 1.996 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.116 -11.841 1.955 1.00 0.00 H new ATOM 338 N SER A 24 -3.188 -9.342 -1.487 1.00 0.00 N ATOM 339 CA SER A 24 -3.445 -8.321 -2.476 1.00 0.00 C ATOM 340 C SER A 24 -4.646 -7.473 -2.067 1.00 0.00 C ATOM 341 O SER A 24 -4.699 -6.271 -2.329 1.00 0.00 O ATOM 342 CB SER A 24 -3.684 -8.998 -3.815 1.00 0.00 C ATOM 343 OG SER A 24 -3.894 -10.396 -3.656 1.00 0.00 O ATOM 0 H SER A 24 -3.288 -10.294 -1.839 1.00 0.00 H new ATOM 0 HA SER A 24 -2.587 -7.653 -2.556 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.551 -8.551 -4.302 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.828 -8.828 -4.469 1.00 0.00 H new ATOM 0 HG SER A 24 -3.049 -10.872 -3.797 1.00 0.00 H new ATOM 349 N ASP A 25 -5.555 -8.097 -1.328 1.00 0.00 N ATOM 350 CA ASP A 25 -6.705 -7.410 -0.765 1.00 0.00 C ATOM 351 C ASP A 25 -6.248 -6.362 0.240 1.00 0.00 C ATOM 352 O ASP A 25 -6.728 -5.226 0.244 1.00 0.00 O ATOM 353 CB ASP A 25 -7.622 -8.438 -0.098 1.00 0.00 C ATOM 354 CG ASP A 25 -7.982 -8.108 1.338 1.00 0.00 C ATOM 355 OD1 ASP A 25 -8.913 -7.311 1.557 1.00 0.00 O ATOM 356 OD2 ASP A 25 -7.347 -8.673 2.255 1.00 0.00 O ATOM 0 H ASP A 25 -5.514 -9.091 -1.104 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.255 -6.901 -1.556 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -8.539 -8.523 -0.681 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.136 -9.413 -0.124 1.00 0.00 H new ATOM 361 N HIS A 26 -5.292 -6.757 1.062 1.00 0.00 N ATOM 362 CA HIS A 26 -4.726 -5.879 2.080 1.00 0.00 C ATOM 363 C HIS A 26 -4.037 -4.678 1.441 1.00 0.00 C ATOM 364 O HIS A 26 -4.136 -3.558 1.952 1.00 0.00 O ATOM 365 CB HIS A 26 -3.742 -6.647 2.964 1.00 0.00 C ATOM 366 CG HIS A 26 -4.314 -7.042 4.290 1.00 0.00 C ATOM 367 ND1 HIS A 26 -3.577 -7.078 5.450 1.00 0.00 N ATOM 368 CD2 HIS A 26 -5.568 -7.420 4.634 1.00 0.00 C ATOM 369 CE1 HIS A 26 -4.348 -7.462 6.448 1.00 0.00 C ATOM 370 NE2 HIS A 26 -5.564 -7.675 5.983 1.00 0.00 N ATOM 0 H HIS A 26 -4.885 -7.692 1.046 1.00 0.00 H new ATOM 0 HA HIS A 26 -5.543 -5.513 2.703 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.415 -7.543 2.437 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.857 -6.033 3.128 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.415 -7.505 3.970 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -4.036 -7.582 7.475 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -6.367 -7.978 6.534 1.00 0.00 H new ATOM 379 N LEU A 27 -3.414 -4.897 0.284 1.00 0.00 N ATOM 380 CA LEU A 27 -2.820 -3.807 -0.484 1.00 0.00 C ATOM 381 C LEU A 27 -3.874 -2.746 -0.783 1.00 0.00 C ATOM 382 O LEU A 27 -3.726 -1.577 -0.414 1.00 0.00 O ATOM 383 CB LEU A 27 -2.248 -4.320 -1.812 1.00 0.00 C ATOM 384 CG LEU A 27 -1.340 -3.341 -2.568 1.00 0.00 C ATOM 385 CD1 LEU A 27 -0.796 -2.251 -1.654 1.00 0.00 C ATOM 386 CD2 LEU A 27 -0.209 -4.068 -3.263 1.00 0.00 C ATOM 0 H LEU A 27 -3.308 -5.818 -0.141 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.014 -3.379 0.111 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.684 -5.232 -1.615 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.079 -4.593 -2.463 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.955 -2.858 -3.328 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.158 -1.579 -2.228 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.625 -1.687 -1.227 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.215 -2.705 -0.852 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.417 -3.348 -3.790 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.391 -4.598 -2.524 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.620 -4.782 -3.977 1.00 0.00 H new ATOM 398 N ALA A 28 -4.917 -3.166 -1.491 1.00 0.00 N ATOM 399 CA ALA A 28 -5.978 -2.267 -1.919 1.00 0.00 C ATOM 400 C ALA A 28 -6.599 -1.523 -0.744 1.00 0.00 C ATOM 401 O ALA A 28 -6.920 -0.345 -0.864 1.00 0.00 O ATOM 402 CB ALA A 28 -7.047 -3.035 -2.680 1.00 0.00 C ATOM 0 H ALA A 28 -5.049 -4.135 -1.782 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.531 -1.524 -2.580 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -7.834 -2.349 -2.994 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.603 -3.504 -3.558 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.472 -3.804 -2.034 1.00 0.00 H new ATOM 408 N LEU A 29 -6.736 -2.204 0.396 1.00 0.00 N ATOM 409 CA LEU A 29 -7.288 -1.587 1.601 1.00 0.00 C ATOM 410 C LEU A 29 -6.522 -0.319 1.962 1.00 0.00 C ATOM 411 O LEU A 29 -7.118 0.734 2.199 1.00 0.00 O ATOM 412 CB LEU A 29 -7.243 -2.562 2.774 1.00 0.00 C ATOM 413 CG LEU A 29 -8.296 -3.666 2.739 1.00 0.00 C ATOM 414 CD1 LEU A 29 -7.921 -4.784 3.694 1.00 0.00 C ATOM 415 CD2 LEU A 29 -9.670 -3.107 3.079 1.00 0.00 C ATOM 0 H LEU A 29 -6.472 -3.183 0.508 1.00 0.00 H new ATOM 0 HA LEU A 29 -8.326 -1.325 1.394 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.256 -3.024 2.805 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -7.361 -1.998 3.700 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.336 -4.074 1.729 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -8.682 -5.564 3.658 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -6.958 -5.203 3.403 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -7.854 -4.389 4.708 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -10.407 -3.910 3.049 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -9.649 -2.671 4.078 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -9.940 -2.339 2.354 1.00 0.00 H new ATOM 427 N HIS A 30 -5.199 -0.404 1.921 1.00 0.00 N ATOM 428 CA HIS A 30 -4.354 0.749 2.195 1.00 0.00 C ATOM 429 C HIS A 30 -4.411 1.741 1.038 1.00 0.00 C ATOM 430 O HIS A 30 -4.359 2.955 1.238 1.00 0.00 O ATOM 431 CB HIS A 30 -2.899 0.306 2.435 1.00 0.00 C ATOM 432 CG HIS A 30 -1.886 1.386 2.179 1.00 0.00 C ATOM 433 ND1 HIS A 30 -1.721 2.484 2.988 1.00 0.00 N ATOM 434 CD2 HIS A 30 -1.009 1.539 1.153 1.00 0.00 C ATOM 435 CE1 HIS A 30 -0.774 3.257 2.441 1.00 0.00 C ATOM 436 NE2 HIS A 30 -0.306 2.729 1.325 1.00 0.00 N ATOM 0 H HIS A 30 -4.689 -1.259 1.701 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.726 1.238 3.095 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.799 -0.037 3.465 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.678 -0.546 1.793 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -2.229 2.676 3.851 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -0.878 0.848 0.334 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.436 4.193 2.860 1.00 0.00 H new ATOM 444 N ARG A 31 -4.425 1.217 -0.178 1.00 0.00 N ATOM 445 CA ARG A 31 -4.333 2.056 -1.360 1.00 0.00 C ATOM 446 C ARG A 31 -5.635 2.801 -1.627 1.00 0.00 C ATOM 447 O ARG A 31 -5.699 3.644 -2.519 1.00 0.00 O ATOM 448 CB ARG A 31 -3.929 1.228 -2.575 1.00 0.00 C ATOM 449 CG ARG A 31 -2.505 0.696 -2.484 1.00 0.00 C ATOM 450 CD ARG A 31 -1.918 0.373 -3.849 1.00 0.00 C ATOM 451 NE ARG A 31 -1.955 1.517 -4.756 1.00 0.00 N ATOM 452 CZ ARG A 31 -2.730 1.594 -5.838 1.00 0.00 C ATOM 453 NH1 ARG A 31 -3.559 0.600 -6.143 1.00 0.00 N ATOM 454 NH2 ARG A 31 -2.680 2.672 -6.613 1.00 0.00 N ATOM 0 H ARG A 31 -4.499 0.218 -0.371 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.561 2.803 -1.173 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.618 0.390 -2.683 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.027 1.838 -3.473 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.876 1.434 -1.986 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.494 -0.201 -1.865 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -0.887 0.041 -3.729 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.470 -0.456 -4.292 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.348 2.310 -4.548 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.604 -0.227 -5.548 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.150 0.665 -6.972 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -2.049 3.439 -6.380 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -3.272 2.733 -7.441 1.00 0.00 H new ATOM 468 N LYS A 32 -6.634 2.570 -0.785 1.00 0.00 N ATOM 469 CA LYS A 32 -7.883 3.308 -0.871 1.00 0.00 C ATOM 470 C LYS A 32 -7.636 4.769 -0.520 1.00 0.00 C ATOM 471 O LYS A 32 -8.305 5.665 -1.034 1.00 0.00 O ATOM 472 CB LYS A 32 -8.938 2.709 0.068 1.00 0.00 C ATOM 473 CG LYS A 32 -9.582 1.428 -0.449 1.00 0.00 C ATOM 474 CD LYS A 32 -9.305 1.211 -1.929 1.00 0.00 C ATOM 475 CE LYS A 32 -10.120 0.062 -2.494 1.00 0.00 C ATOM 476 NZ LYS A 32 -10.213 0.132 -3.975 1.00 0.00 N ATOM 0 H LYS A 32 -6.602 1.878 -0.036 1.00 0.00 H new ATOM 0 HA LYS A 32 -8.261 3.239 -1.891 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.475 2.505 1.033 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.718 3.451 0.239 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.206 0.577 0.119 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.659 1.471 -0.284 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -9.534 2.124 -2.479 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.244 1.009 -2.074 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -9.666 -0.885 -2.202 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -11.122 0.081 -2.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -10.777 -0.669 -4.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -10.669 1.025 -4.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -9.258 0.089 -4.385 1.00 0.00 H new ATOM 490 N ARG A 33 -6.606 5.002 0.286 1.00 0.00 N ATOM 491 CA ARG A 33 -6.210 6.351 0.652 1.00 0.00 C ATOM 492 C ARG A 33 -5.467 7.021 -0.499 1.00 0.00 C ATOM 493 O ARG A 33 -5.345 8.241 -0.547 1.00 0.00 O ATOM 494 CB ARG A 33 -5.331 6.334 1.903 1.00 0.00 C ATOM 495 CG ARG A 33 -5.908 7.133 3.058 1.00 0.00 C ATOM 496 CD ARG A 33 -5.241 6.773 4.375 1.00 0.00 C ATOM 497 NE ARG A 33 -6.207 6.658 5.464 1.00 0.00 N ATOM 498 CZ ARG A 33 -5.870 6.571 6.750 1.00 0.00 C ATOM 499 NH1 ARG A 33 -4.599 6.680 7.115 1.00 0.00 N ATOM 500 NH2 ARG A 33 -6.810 6.405 7.672 1.00 0.00 N ATOM 0 H ARG A 33 -6.030 4.268 0.698 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.113 6.923 0.867 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -5.186 5.302 2.222 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.347 6.731 1.652 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.781 8.198 2.864 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.980 6.948 3.130 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -4.706 5.830 4.264 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -4.501 7.533 4.626 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.199 6.643 5.226 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.877 6.831 6.410 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.344 6.613 8.100 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.790 6.344 7.396 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.552 6.338 8.657 1.00 0.00 H new ATOM 514 N HIS A 34 -5.057 6.216 -1.469 1.00 0.00 N ATOM 515 CA HIS A 34 -4.408 6.732 -2.665 1.00 0.00 C ATOM 516 C HIS A 34 -5.451 7.014 -3.734 1.00 0.00 C ATOM 517 O HIS A 34 -5.169 7.653 -4.745 1.00 0.00 O ATOM 518 CB HIS A 34 -3.363 5.737 -3.181 1.00 0.00 C ATOM 519 CG HIS A 34 -2.178 5.606 -2.277 1.00 0.00 C ATOM 520 ND1 HIS A 34 -1.359 6.656 -1.939 1.00 0.00 N ATOM 521 CD2 HIS A 34 -1.689 4.521 -1.622 1.00 0.00 C ATOM 522 CE1 HIS A 34 -0.416 6.190 -1.109 1.00 0.00 C ATOM 523 NE2 HIS A 34 -0.574 4.898 -0.882 1.00 0.00 N ATOM 0 H HIS A 34 -5.163 5.202 -1.451 1.00 0.00 H new ATOM 0 HA HIS A 34 -3.896 7.662 -2.417 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -3.830 4.759 -3.302 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -3.026 6.053 -4.168 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -1.452 7.619 -2.262 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.101 3.524 -1.669 1.00 0.00 H new ATOM 0 HE1 HIS A 34 0.371 6.793 -0.681 1.00 0.00 H new ATOM 531 N MET A 35 -6.687 6.623 -3.447 1.00 0.00 N ATOM 532 CA MET A 35 -7.806 6.893 -4.339 1.00 0.00 C ATOM 533 C MET A 35 -8.487 8.197 -3.942 1.00 0.00 C ATOM 534 O MET A 35 -9.600 8.493 -4.374 1.00 0.00 O ATOM 535 CB MET A 35 -8.811 5.740 -4.302 1.00 0.00 C ATOM 536 CG MET A 35 -8.317 4.474 -4.981 1.00 0.00 C ATOM 537 SD MET A 35 -9.323 4.009 -6.400 1.00 0.00 S ATOM 538 CE MET A 35 -8.671 5.115 -7.652 1.00 0.00 C ATOM 0 H MET A 35 -6.939 6.116 -2.599 1.00 0.00 H new ATOM 0 HA MET A 35 -7.426 6.987 -5.356 1.00 0.00 H new ATOM 0 HB2 MET A 35 -9.052 5.514 -3.263 1.00 0.00 H new ATOM 0 HB3 MET A 35 -9.736 6.061 -4.781 1.00 0.00 H new ATOM 0 HG2 MET A 35 -7.286 4.618 -5.303 1.00 0.00 H new ATOM 0 HG3 MET A 35 -8.314 3.657 -4.259 1.00 0.00 H new ATOM 0 HE1 MET A 35 -9.195 4.948 -8.593 1.00 0.00 H new ATOM 0 HE2 MET A 35 -8.814 6.148 -7.335 1.00 0.00 H new ATOM 0 HE3 MET A 35 -7.607 4.922 -7.790 1.00 0.00 H new ATOM 548 N LEU A 36 -7.769 9.007 -3.179 1.00 0.00 N ATOM 549 CA LEU A 36 -8.250 10.312 -2.777 1.00 0.00 C ATOM 550 C LEU A 36 -7.443 11.370 -3.503 1.00 0.00 C ATOM 551 O LEU A 36 -6.744 12.180 -2.891 1.00 0.00 O ATOM 552 CB LEU A 36 -8.117 10.487 -1.262 1.00 0.00 C ATOM 553 CG LEU A 36 -8.744 9.379 -0.416 1.00 0.00 C ATOM 554 CD1 LEU A 36 -8.229 9.451 1.013 1.00 0.00 C ATOM 555 CD2 LEU A 36 -10.262 9.478 -0.443 1.00 0.00 C ATOM 0 H LEU A 36 -6.841 8.776 -2.824 1.00 0.00 H new ATOM 0 HA LEU A 36 -9.304 10.411 -3.035 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -7.058 10.556 -1.013 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -8.573 11.437 -0.982 1.00 0.00 H new ATOM 0 HG LEU A 36 -8.458 8.416 -0.840 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -8.684 8.656 1.604 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -7.146 9.331 1.016 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -8.488 10.418 1.445 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -10.689 8.681 0.165 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -10.571 10.444 -0.044 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -10.615 9.380 -1.470 1.00 0.00 H new ATOM 567 N VAL A 37 -7.427 11.253 -4.817 1.00 0.00 N ATOM 568 CA VAL A 37 -6.611 12.113 -5.647 1.00 0.00 C ATOM 569 C VAL A 37 -7.464 13.192 -6.298 1.00 0.00 C ATOM 570 O VAL A 37 -6.899 14.076 -6.971 1.00 0.00 O ATOM 571 CB VAL A 37 -5.864 11.320 -6.743 1.00 0.00 C ATOM 572 CG1 VAL A 37 -4.590 10.706 -6.184 1.00 0.00 C ATOM 573 CG2 VAL A 37 -6.759 10.243 -7.340 1.00 0.00 C ATOM 574 OXT VAL A 37 -8.705 13.139 -6.144 1.00 0.00 O ATOM 0 H VAL A 37 -7.975 10.565 -5.334 1.00 0.00 H new ATOM 0 HA VAL A 37 -5.869 12.574 -4.995 1.00 0.00 H new ATOM 0 HB VAL A 37 -5.593 12.015 -7.538 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -4.078 10.152 -6.970 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -3.937 11.496 -5.813 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -4.840 10.029 -5.367 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -6.210 9.699 -8.109 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -7.068 9.551 -6.556 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -7.640 10.707 -7.783 1.00 0.00 H new TER 584 VAL A 37 HETATM 585 ZN ZN A 38 0.766 3.739 -0.010 1.00 0.00 ZN