USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 321 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 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 56:sc= 0.078 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -137:sc=-0.00402 (180deg=-0.994) USER MOD Single : A 14 LYS NZ :NH3+ 141:sc= -0.819! (180deg=-3.92!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= -0.322 K(o=-0.32,f=-1.3) USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.0281 F(o=-1.3,f=-0.028) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 152:sc= -0.206 (180deg=-0.762) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc=-0.000989 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.775 -28.670 10.250 1.00 0.00 N ATOM 2 CA GLY A 1 6.224 -27.973 9.103 1.00 0.00 C ATOM 3 C GLY A 1 5.767 -26.569 9.442 1.00 0.00 C ATOM 4 O GLY A 1 4.695 -26.379 10.018 1.00 0.00 O ATOM 0 H1 GLY A 1 7.073 -29.625 9.966 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.596 -28.145 10.614 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.052 -28.740 10.994 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.975 -27.927 8.315 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.382 -28.540 8.707 1.00 0.00 H new ATOM 8 N SER A 2 6.582 -25.581 9.087 1.00 0.00 N ATOM 9 CA SER A 2 6.258 -24.186 9.362 1.00 0.00 C ATOM 10 C SER A 2 4.839 -23.858 8.908 1.00 0.00 C ATOM 11 O SER A 2 4.552 -23.817 7.711 1.00 0.00 O ATOM 12 CB SER A 2 7.256 -23.261 8.664 1.00 0.00 C ATOM 13 OG SER A 2 8.448 -23.134 9.419 1.00 0.00 O ATOM 0 H SER A 2 7.472 -25.721 8.608 1.00 0.00 H new ATOM 0 HA SER A 2 6.321 -24.030 10.439 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.489 -23.653 7.674 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.807 -22.278 8.520 1.00 0.00 H new ATOM 0 HG SER A 2 9.070 -22.539 8.951 1.00 0.00 H new ATOM 19 N SER A 3 3.954 -23.624 9.872 1.00 0.00 N ATOM 20 CA SER A 3 2.564 -23.303 9.572 1.00 0.00 C ATOM 21 C SER A 3 2.290 -21.818 9.787 1.00 0.00 C ATOM 22 O SER A 3 2.918 -21.175 10.628 1.00 0.00 O ATOM 23 CB SER A 3 1.626 -24.137 10.447 1.00 0.00 C ATOM 24 OG SER A 3 1.594 -25.487 10.017 1.00 0.00 O ATOM 0 H SER A 3 4.175 -23.651 10.867 1.00 0.00 H new ATOM 0 HA SER A 3 2.381 -23.541 8.524 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.955 -24.090 11.485 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.621 -23.717 10.412 1.00 0.00 H new ATOM 0 HG SER A 3 2.505 -25.847 10.001 1.00 0.00 H new ATOM 30 N GLY A 4 1.348 -21.278 9.020 1.00 0.00 N ATOM 31 CA GLY A 4 1.007 -19.873 9.140 1.00 0.00 C ATOM 32 C GLY A 4 -0.284 -19.526 8.427 1.00 0.00 C ATOM 33 O GLY A 4 -0.743 -20.271 7.562 1.00 0.00 O ATOM 0 H GLY A 4 0.814 -21.789 8.317 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.917 -19.613 10.195 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.817 -19.270 8.731 1.00 0.00 H new ATOM 37 N SER A 5 -0.874 -18.392 8.793 1.00 0.00 N ATOM 38 CA SER A 5 -2.125 -17.951 8.186 1.00 0.00 C ATOM 39 C SER A 5 -1.908 -16.695 7.346 1.00 0.00 C ATOM 40 O SER A 5 -2.090 -15.576 7.825 1.00 0.00 O ATOM 41 CB SER A 5 -3.173 -17.681 9.266 1.00 0.00 C ATOM 42 OG SER A 5 -4.445 -17.432 8.692 1.00 0.00 O ATOM 0 H SER A 5 -0.506 -17.762 9.506 1.00 0.00 H new ATOM 0 HA SER A 5 -2.484 -18.747 7.533 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.235 -18.536 9.939 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.868 -16.824 9.867 1.00 0.00 H new ATOM 0 HG SER A 5 -5.098 -17.264 9.403 1.00 0.00 H new ATOM 48 N SER A 6 -1.517 -16.891 6.091 1.00 0.00 N ATOM 49 CA SER A 6 -1.271 -15.775 5.184 1.00 0.00 C ATOM 50 C SER A 6 -2.558 -15.348 4.487 1.00 0.00 C ATOM 51 O SER A 6 -3.533 -16.098 4.444 1.00 0.00 O ATOM 52 CB SER A 6 -0.217 -16.159 4.144 1.00 0.00 C ATOM 53 OG SER A 6 1.012 -16.496 4.764 1.00 0.00 O ATOM 0 H SER A 6 -1.364 -17.811 5.679 1.00 0.00 H new ATOM 0 HA SER A 6 -0.901 -14.935 5.772 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.574 -17.003 3.554 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.064 -15.330 3.453 1.00 0.00 H new ATOM 0 HG SER A 6 1.668 -16.739 4.078 1.00 0.00 H new ATOM 59 N GLY A 7 -2.554 -14.136 3.940 1.00 0.00 N ATOM 60 CA GLY A 7 -3.726 -13.628 3.251 1.00 0.00 C ATOM 61 C GLY A 7 -4.968 -13.660 4.120 1.00 0.00 C ATOM 62 O GLY A 7 -5.834 -14.517 3.947 1.00 0.00 O ATOM 0 H GLY A 7 -1.760 -13.497 3.962 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.538 -12.604 2.928 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.900 -14.219 2.352 1.00 0.00 H new ATOM 66 N SER A 8 -5.055 -12.723 5.060 1.00 0.00 N ATOM 67 CA SER A 8 -6.197 -12.650 5.963 1.00 0.00 C ATOM 68 C SER A 8 -7.240 -11.666 5.442 1.00 0.00 C ATOM 69 O SER A 8 -7.765 -10.845 6.192 1.00 0.00 O ATOM 70 CB SER A 8 -5.741 -12.234 7.363 1.00 0.00 C ATOM 71 OG SER A 8 -4.820 -13.168 7.899 1.00 0.00 O ATOM 0 H SER A 8 -4.348 -12.004 5.215 1.00 0.00 H new ATOM 0 HA SER A 8 -6.651 -13.640 6.015 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.280 -11.247 7.320 1.00 0.00 H new ATOM 0 HB3 SER A 8 -6.606 -12.153 8.021 1.00 0.00 H new ATOM 0 HG SER A 8 -4.543 -12.878 8.793 1.00 0.00 H new ATOM 77 N GLY A 9 -7.535 -11.757 4.148 1.00 0.00 N ATOM 78 CA GLY A 9 -8.514 -10.870 3.547 1.00 0.00 C ATOM 79 C GLY A 9 -8.119 -10.433 2.150 1.00 0.00 C ATOM 80 O GLY A 9 -6.938 -10.425 1.807 1.00 0.00 O ATOM 0 H GLY A 9 -7.114 -12.429 3.506 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.480 -11.373 3.508 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.639 -9.990 4.178 1.00 0.00 H new ATOM 84 N GLU A 10 -9.111 -10.071 1.343 1.00 0.00 N ATOM 85 CA GLU A 10 -8.861 -9.633 -0.026 1.00 0.00 C ATOM 86 C GLU A 10 -8.821 -8.110 -0.111 1.00 0.00 C ATOM 87 O GLU A 10 -9.475 -7.416 0.667 1.00 0.00 O ATOM 88 CB GLU A 10 -9.938 -10.180 -0.965 1.00 0.00 C ATOM 89 CG GLU A 10 -11.345 -9.738 -0.601 1.00 0.00 C ATOM 90 CD GLU A 10 -12.376 -10.174 -1.623 1.00 0.00 C ATOM 91 OE1 GLU A 10 -12.404 -11.375 -1.963 1.00 0.00 O ATOM 92 OE2 GLU A 10 -13.157 -9.314 -2.082 1.00 0.00 O ATOM 0 H GLU A 10 -10.095 -10.072 1.613 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.890 -10.022 -0.333 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.717 -9.859 -1.983 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.895 -11.269 -0.958 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.610 -10.147 0.374 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.368 -8.652 -0.508 1.00 0.00 H new ATOM 99 N LYS A 11 -8.049 -7.597 -1.063 1.00 0.00 N ATOM 100 CA LYS A 11 -7.923 -6.157 -1.253 1.00 0.00 C ATOM 101 C LYS A 11 -7.844 -5.809 -2.736 1.00 0.00 C ATOM 102 O LYS A 11 -6.896 -6.170 -3.434 1.00 0.00 O ATOM 103 CB LYS A 11 -6.681 -5.633 -0.529 1.00 0.00 C ATOM 104 CG LYS A 11 -6.910 -5.353 0.947 1.00 0.00 C ATOM 105 CD LYS A 11 -6.647 -6.586 1.795 1.00 0.00 C ATOM 106 CE LYS A 11 -7.315 -6.477 3.158 1.00 0.00 C ATOM 107 NZ LYS A 11 -7.085 -7.693 3.987 1.00 0.00 N ATOM 0 H LYS A 11 -7.501 -8.158 -1.715 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.809 -5.681 -0.833 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.877 -6.361 -0.632 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.346 -4.717 -1.016 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.257 -4.542 1.270 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.936 -5.017 1.100 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.017 -7.471 1.277 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.573 -6.718 1.924 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.930 -5.602 3.682 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.386 -6.324 3.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.970 -7.962 4.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.768 -8.474 3.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.356 -7.493 4.701 1.00 0.00 H new ATOM 121 N PRO A 12 -8.862 -5.089 -3.231 1.00 0.00 N ATOM 122 CA PRO A 12 -8.929 -4.674 -4.635 1.00 0.00 C ATOM 123 C PRO A 12 -7.886 -3.617 -4.978 1.00 0.00 C ATOM 124 O PRO A 12 -7.431 -3.525 -6.119 1.00 0.00 O ATOM 125 CB PRO A 12 -10.341 -4.096 -4.767 1.00 0.00 C ATOM 126 CG PRO A 12 -10.700 -3.656 -3.390 1.00 0.00 C ATOM 127 CD PRO A 12 -10.025 -4.624 -2.457 1.00 0.00 C ATOM 0 HA PRO A 12 -8.727 -5.502 -5.315 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.363 -3.261 -5.468 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.042 -4.843 -5.139 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.362 -2.636 -3.206 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.781 -3.665 -3.247 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.722 -4.142 -1.528 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.685 -5.449 -2.188 1.00 0.00 H new ATOM 135 N PHE A 13 -7.510 -2.819 -3.984 1.00 0.00 N ATOM 136 CA PHE A 13 -6.520 -1.766 -4.181 1.00 0.00 C ATOM 137 C PHE A 13 -5.109 -2.297 -3.950 1.00 0.00 C ATOM 138 O PHE A 13 -4.840 -2.966 -2.952 1.00 0.00 O ATOM 139 CB PHE A 13 -6.797 -0.593 -3.238 1.00 0.00 C ATOM 140 CG PHE A 13 -8.129 0.062 -3.471 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.268 1.058 -4.424 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.240 -0.319 -2.737 1.00 0.00 C ATOM 143 CE1 PHE A 13 -9.492 1.663 -4.641 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.467 0.282 -2.950 1.00 0.00 C ATOM 145 CZ PHE A 13 -10.593 1.274 -3.902 1.00 0.00 C ATOM 0 H PHE A 13 -7.876 -2.881 -3.034 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.595 -1.419 -5.212 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.750 -0.946 -2.208 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.009 0.151 -3.356 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.410 1.365 -5.004 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.147 -1.094 -1.990 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.588 2.438 -5.387 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.326 -0.024 -2.372 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.550 1.745 -4.069 1.00 0.00 H new ATOM 155 N LYS A 14 -4.209 -1.994 -4.880 1.00 0.00 N ATOM 156 CA LYS A 14 -2.824 -2.439 -4.779 1.00 0.00 C ATOM 157 C LYS A 14 -1.866 -1.342 -5.231 1.00 0.00 C ATOM 158 O LYS A 14 -1.999 -0.801 -6.329 1.00 0.00 O ATOM 159 CB LYS A 14 -2.609 -3.698 -5.622 1.00 0.00 C ATOM 160 CG LYS A 14 -1.230 -4.313 -5.456 1.00 0.00 C ATOM 161 CD LYS A 14 -0.795 -5.053 -6.710 1.00 0.00 C ATOM 162 CE LYS A 14 -0.257 -4.097 -7.764 1.00 0.00 C ATOM 163 NZ LYS A 14 1.210 -3.886 -7.624 1.00 0.00 N ATOM 0 H LYS A 14 -4.414 -1.442 -5.713 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.618 -2.669 -3.734 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.363 -4.438 -5.353 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.764 -3.453 -6.673 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.507 -3.531 -5.225 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.237 -5.001 -4.610 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.028 -5.784 -6.455 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.640 -5.608 -7.118 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.474 -4.491 -8.757 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.771 -3.139 -7.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.646 -3.840 -8.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.386 -2.995 -7.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.625 -4.676 -7.089 1.00 0.00 H new ATOM 177 N CYS A 15 -0.899 -1.019 -4.379 1.00 0.00 N ATOM 178 CA CYS A 15 0.082 0.013 -4.690 1.00 0.00 C ATOM 179 C CYS A 15 0.753 -0.262 -6.033 1.00 0.00 C ATOM 180 O CYS A 15 1.236 -1.366 -6.284 1.00 0.00 O ATOM 181 CB CYS A 15 1.139 0.091 -3.586 1.00 0.00 C ATOM 182 SG CYS A 15 2.114 1.630 -3.598 1.00 0.00 S ATOM 0 H CYS A 15 -0.774 -1.458 -3.467 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.440 0.968 -4.753 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.647 -0.007 -2.619 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.817 -0.757 -3.686 1.00 0.00 H new ATOM 187 N LYS A 16 0.779 0.751 -6.893 1.00 0.00 N ATOM 188 CA LYS A 16 1.391 0.621 -8.210 1.00 0.00 C ATOM 189 C LYS A 16 2.855 1.048 -8.174 1.00 0.00 C ATOM 190 O LYS A 16 3.423 1.435 -9.194 1.00 0.00 O ATOM 191 CB LYS A 16 0.629 1.464 -9.235 1.00 0.00 C ATOM 192 CG LYS A 16 -0.767 0.943 -9.532 1.00 0.00 C ATOM 193 CD LYS A 16 -0.754 -0.072 -10.663 1.00 0.00 C ATOM 194 CE LYS A 16 -2.111 -0.739 -10.828 1.00 0.00 C ATOM 195 NZ LYS A 16 -2.336 -1.200 -12.226 1.00 0.00 N ATOM 0 H LYS A 16 0.383 1.671 -6.701 1.00 0.00 H new ATOM 0 HA LYS A 16 1.343 -0.428 -8.503 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.556 2.488 -8.869 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.200 1.498 -10.163 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.184 0.485 -8.635 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.419 1.776 -9.797 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.475 0.422 -11.594 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.004 -0.830 -10.464 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.183 -1.589 -10.149 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.897 -0.038 -10.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.271 -1.649 -12.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.293 -0.386 -12.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.601 -1.888 -12.487 1.00 0.00 H new ATOM 209 N GLU A 17 3.460 0.972 -6.992 1.00 0.00 N ATOM 210 CA GLU A 17 4.859 1.350 -6.825 1.00 0.00 C ATOM 211 C GLU A 17 5.655 0.219 -6.181 1.00 0.00 C ATOM 212 O GLU A 17 6.729 -0.149 -6.658 1.00 0.00 O ATOM 213 CB GLU A 17 4.969 2.616 -5.973 1.00 0.00 C ATOM 214 CG GLU A 17 4.608 3.888 -6.722 1.00 0.00 C ATOM 215 CD GLU A 17 5.727 4.371 -7.624 1.00 0.00 C ATOM 216 OE1 GLU A 17 6.472 3.519 -8.153 1.00 0.00 O ATOM 217 OE2 GLU A 17 5.858 5.600 -7.801 1.00 0.00 O ATOM 0 H GLU A 17 3.004 0.653 -6.137 1.00 0.00 H new ATOM 0 HA GLU A 17 5.276 1.548 -7.812 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.316 2.518 -5.106 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.988 2.703 -5.597 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.714 3.712 -7.321 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.362 4.670 -6.004 1.00 0.00 H new ATOM 224 N CYS A 18 5.121 -0.329 -5.095 1.00 0.00 N ATOM 225 CA CYS A 18 5.780 -1.417 -4.383 1.00 0.00 C ATOM 226 C CYS A 18 5.033 -2.732 -4.588 1.00 0.00 C ATOM 227 O CYS A 18 5.644 -3.780 -4.792 1.00 0.00 O ATOM 228 CB CYS A 18 5.872 -1.097 -2.890 1.00 0.00 C ATOM 229 SG CYS A 18 4.260 -0.802 -2.093 1.00 0.00 S ATOM 0 H CYS A 18 4.232 -0.037 -4.688 1.00 0.00 H new ATOM 0 HA CYS A 18 6.787 -1.524 -4.787 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.371 -1.923 -2.382 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.499 -0.215 -2.756 1.00 0.00 H new ATOM 234 N GLY A 19 3.706 -2.667 -4.531 1.00 0.00 N ATOM 235 CA GLY A 19 2.897 -3.859 -4.712 1.00 0.00 C ATOM 236 C GLY A 19 2.022 -4.153 -3.509 1.00 0.00 C ATOM 237 O GLY A 19 1.454 -5.240 -3.396 1.00 0.00 O ATOM 0 H GLY A 19 3.177 -1.811 -4.363 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.268 -3.737 -5.594 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.549 -4.712 -4.901 1.00 0.00 H new ATOM 241 N LYS A 20 1.913 -3.184 -2.607 1.00 0.00 N ATOM 242 CA LYS A 20 1.102 -3.344 -1.406 1.00 0.00 C ATOM 243 C LYS A 20 -0.365 -3.554 -1.765 1.00 0.00 C ATOM 244 O LYS A 20 -0.736 -3.539 -2.938 1.00 0.00 O ATOM 245 CB LYS A 20 1.246 -2.117 -0.502 1.00 0.00 C ATOM 246 CG LYS A 20 1.066 -2.426 0.974 1.00 0.00 C ATOM 247 CD LYS A 20 1.876 -1.479 1.845 1.00 0.00 C ATOM 248 CE LYS A 20 1.354 -1.452 3.273 1.00 0.00 C ATOM 249 NZ LYS A 20 1.967 -2.523 4.108 1.00 0.00 N ATOM 0 H LYS A 20 2.377 -2.279 -2.685 1.00 0.00 H new ATOM 0 HA LYS A 20 1.457 -4.225 -0.872 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.231 -1.677 -0.655 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.512 -1.368 -0.800 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.011 -2.350 1.236 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.371 -3.454 1.171 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.922 -1.787 1.844 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.839 -0.474 1.424 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.564 -0.479 3.718 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.271 -1.572 3.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.585 -2.471 5.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.745 -3.453 3.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.999 -2.394 4.136 1.00 0.00 H new ATOM 263 N ALA A 21 -1.197 -3.749 -0.746 1.00 0.00 N ATOM 264 CA ALA A 21 -2.624 -3.959 -0.955 1.00 0.00 C ATOM 265 C ALA A 21 -3.445 -3.250 0.117 1.00 0.00 C ATOM 266 O ALA A 21 -2.986 -3.065 1.244 1.00 0.00 O ATOM 267 CB ALA A 21 -2.942 -5.447 -0.968 1.00 0.00 C ATOM 0 H ALA A 21 -0.907 -3.766 0.232 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.892 -3.533 -1.922 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.011 -5.589 -1.125 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.390 -5.930 -1.774 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.653 -5.889 -0.014 1.00 0.00 H new ATOM 273 N PHE A 22 -4.662 -2.855 -0.242 1.00 0.00 N ATOM 274 CA PHE A 22 -5.547 -2.164 0.688 1.00 0.00 C ATOM 275 C PHE A 22 -7.008 -2.498 0.400 1.00 0.00 C ATOM 276 O PHE A 22 -7.390 -2.716 -0.750 1.00 0.00 O ATOM 277 CB PHE A 22 -5.332 -0.651 0.603 1.00 0.00 C ATOM 278 CG PHE A 22 -3.917 -0.265 0.275 1.00 0.00 C ATOM 279 CD1 PHE A 22 -3.416 -0.442 -1.004 1.00 0.00 C ATOM 280 CD2 PHE A 22 -3.090 0.274 1.247 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.115 -0.087 -1.309 1.00 0.00 C ATOM 282 CE2 PHE A 22 -1.789 0.632 0.948 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.300 0.450 -0.331 1.00 0.00 C ATOM 0 H PHE A 22 -5.058 -3.002 -1.171 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.307 -2.502 1.696 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.998 -0.239 -0.155 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.613 -0.198 1.554 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.049 -0.862 -1.772 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.466 0.416 2.249 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.736 -0.229 -2.310 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.155 1.054 1.714 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.283 0.727 -0.566 1.00 0.00 H new ATOM 293 N ARG A 23 -7.819 -2.536 1.452 1.00 0.00 N ATOM 294 CA ARG A 23 -9.237 -2.845 1.312 1.00 0.00 C ATOM 295 C ARG A 23 -10.031 -1.597 0.939 1.00 0.00 C ATOM 296 O ARG A 23 -11.023 -1.675 0.215 1.00 0.00 O ATOM 297 CB ARG A 23 -9.781 -3.439 2.612 1.00 0.00 C ATOM 298 CG ARG A 23 -11.279 -3.697 2.584 1.00 0.00 C ATOM 299 CD ARG A 23 -11.746 -4.410 3.844 1.00 0.00 C ATOM 300 NE ARG A 23 -11.719 -3.532 5.011 1.00 0.00 N ATOM 301 CZ ARG A 23 -11.644 -3.974 6.261 1.00 0.00 C ATOM 302 NH1 ARG A 23 -11.588 -5.276 6.505 1.00 0.00 N ATOM 303 NH2 ARG A 23 -11.624 -3.113 7.270 1.00 0.00 N ATOM 0 H ARG A 23 -7.519 -2.357 2.410 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.347 -3.577 0.512 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.263 -4.376 2.818 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.553 -2.761 3.435 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -11.810 -2.751 2.482 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -11.529 -4.299 1.710 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -12.759 -4.784 3.695 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.110 -5.276 4.027 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.760 -2.524 4.857 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.602 -5.941 5.732 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.530 -5.613 7.466 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -11.666 -2.111 7.086 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.566 -3.453 8.230 1.00 0.00 H new ATOM 317 N GLN A 24 -9.588 -0.448 1.439 1.00 0.00 N ATOM 318 CA GLN A 24 -10.258 0.816 1.159 1.00 0.00 C ATOM 319 C GLN A 24 -9.396 1.704 0.268 1.00 0.00 C ATOM 320 O GLN A 24 -8.169 1.646 0.319 1.00 0.00 O ATOM 321 CB GLN A 24 -10.583 1.546 2.464 1.00 0.00 C ATOM 322 CG GLN A 24 -11.412 0.719 3.434 1.00 0.00 C ATOM 323 CD GLN A 24 -11.354 1.250 4.852 1.00 0.00 C ATOM 324 OE1 GLN A 24 -11.596 2.433 5.095 1.00 0.00 O ATOM 325 NE2 GLN A 24 -11.032 0.376 5.799 1.00 0.00 N ATOM 0 H GLN A 24 -8.768 -0.367 2.040 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.187 0.596 0.632 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.651 1.835 2.950 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.120 2.465 2.232 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.449 0.704 3.098 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.058 -0.312 3.421 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.839 -0.595 5.553 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.977 0.676 6.772 1.00 0.00 H new ATOM 334 N ASN A 25 -10.049 2.525 -0.549 1.00 0.00 N ATOM 335 CA ASN A 25 -9.341 3.425 -1.453 1.00 0.00 C ATOM 336 C ASN A 25 -8.534 4.457 -0.672 1.00 0.00 C ATOM 337 O ASN A 25 -7.433 4.832 -1.075 1.00 0.00 O ATOM 338 CB ASN A 25 -10.332 4.131 -2.381 1.00 0.00 C ATOM 339 CG ASN A 25 -11.164 5.170 -1.654 1.00 0.00 C ATOM 340 OD1 ASN A 25 -11.966 4.839 -0.780 1.00 0.00 O ATOM 341 ND2 ASN A 25 -10.978 6.434 -2.014 1.00 0.00 N ATOM 0 H ASN A 25 -11.066 2.586 -0.604 1.00 0.00 H new ATOM 0 HA ASN A 25 -8.652 2.830 -2.053 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.786 4.610 -3.194 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.993 3.391 -2.833 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -11.510 7.177 -1.561 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -10.303 6.662 -2.743 1.00 0.00 H new ATOM 348 N ILE A 26 -9.089 4.910 0.447 1.00 0.00 N ATOM 349 CA ILE A 26 -8.420 5.898 1.285 1.00 0.00 C ATOM 350 C ILE A 26 -7.059 5.391 1.751 1.00 0.00 C ATOM 351 O ILE A 26 -6.067 6.120 1.715 1.00 0.00 O ATOM 352 CB ILE A 26 -9.270 6.259 2.517 1.00 0.00 C ATOM 353 CG1 ILE A 26 -8.575 7.343 3.343 1.00 0.00 C ATOM 354 CG2 ILE A 26 -9.526 5.022 3.366 1.00 0.00 C ATOM 355 CD1 ILE A 26 -9.522 8.140 4.214 1.00 0.00 C ATOM 0 H ILE A 26 -10.000 4.609 0.794 1.00 0.00 H new ATOM 0 HA ILE A 26 -8.284 6.790 0.674 1.00 0.00 H new ATOM 0 HB ILE A 26 -10.230 6.647 2.176 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.818 6.878 3.974 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.054 8.023 2.670 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -10.128 5.294 4.233 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -10.058 4.278 2.774 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -8.575 4.607 3.700 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.960 8.890 4.771 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -10.264 8.634 3.587 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -10.025 7.471 4.912 1.00 0.00 H new ATOM 367 N HIS A 27 -7.018 4.136 2.187 1.00 0.00 N ATOM 368 CA HIS A 27 -5.778 3.530 2.658 1.00 0.00 C ATOM 369 C HIS A 27 -4.687 3.629 1.596 1.00 0.00 C ATOM 370 O HIS A 27 -3.575 4.081 1.874 1.00 0.00 O ATOM 371 CB HIS A 27 -6.011 2.066 3.032 1.00 0.00 C ATOM 372 CG HIS A 27 -6.632 1.884 4.382 1.00 0.00 C ATOM 373 ND1 HIS A 27 -7.828 2.292 4.869 1.00 0.00 N flip ATOM 374 CD2 HIS A 27 -6.010 1.212 5.413 1.00 0.00 C flip ATOM 375 CE1 HIS A 27 -7.906 1.863 6.171 1.00 0.00 C flip ATOM 376 NE2 HIS A 27 -6.796 1.214 6.475 1.00 0.00 N flip ATOM 0 H HIS A 27 -7.829 3.519 2.224 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.449 4.075 3.543 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.653 1.606 2.281 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.058 1.537 3.005 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.033 0.755 5.361 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.739 2.029 6.838 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -6.582 0.787 7.376 1.00 0.00 H new ATOM 384 N LEU A 28 -5.012 3.204 0.380 1.00 0.00 N ATOM 385 CA LEU A 28 -4.060 3.244 -0.724 1.00 0.00 C ATOM 386 C LEU A 28 -3.575 4.669 -0.974 1.00 0.00 C ATOM 387 O LEU A 28 -2.373 4.929 -1.012 1.00 0.00 O ATOM 388 CB LEU A 28 -4.698 2.680 -1.994 1.00 0.00 C ATOM 389 CG LEU A 28 -3.942 2.940 -3.298 1.00 0.00 C ATOM 390 CD1 LEU A 28 -2.607 2.211 -3.296 1.00 0.00 C ATOM 391 CD2 LEU A 28 -4.781 2.517 -4.495 1.00 0.00 C ATOM 0 H LEU A 28 -5.928 2.828 0.134 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.201 2.630 -0.453 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.812 1.603 -1.872 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.700 3.097 -2.089 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.748 4.010 -3.376 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.084 2.408 -4.232 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.002 2.563 -2.461 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.778 1.139 -3.194 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.227 2.709 -5.414 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.007 1.453 -4.423 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.711 3.085 -4.506 1.00 0.00 H new ATOM 403 N ALA A 29 -4.520 5.588 -1.142 1.00 0.00 N ATOM 404 CA ALA A 29 -4.190 6.987 -1.384 1.00 0.00 C ATOM 405 C ALA A 29 -3.388 7.570 -0.225 1.00 0.00 C ATOM 406 O ALA A 29 -2.625 8.520 -0.402 1.00 0.00 O ATOM 407 CB ALA A 29 -5.458 7.797 -1.610 1.00 0.00 C ATOM 0 H ALA A 29 -5.520 5.389 -1.115 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.574 7.039 -2.281 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.196 8.840 -1.789 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.992 7.403 -2.475 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.095 7.729 -0.728 1.00 0.00 H new ATOM 413 N SER A 30 -3.566 6.996 0.960 1.00 0.00 N ATOM 414 CA SER A 30 -2.862 7.462 2.149 1.00 0.00 C ATOM 415 C SER A 30 -1.470 6.843 2.234 1.00 0.00 C ATOM 416 O SER A 30 -0.602 7.335 2.955 1.00 0.00 O ATOM 417 CB SER A 30 -3.662 7.121 3.408 1.00 0.00 C ATOM 418 OG SER A 30 -3.398 8.049 4.446 1.00 0.00 O ATOM 0 H SER A 30 -4.192 6.207 1.123 1.00 0.00 H new ATOM 0 HA SER A 30 -2.756 8.544 2.077 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.727 7.122 3.177 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.409 6.115 3.742 1.00 0.00 H new ATOM 0 HG SER A 30 -3.922 7.811 5.239 1.00 0.00 H new ATOM 424 N HIS A 31 -1.266 5.759 1.492 1.00 0.00 N ATOM 425 CA HIS A 31 0.021 5.071 1.482 1.00 0.00 C ATOM 426 C HIS A 31 0.883 5.548 0.317 1.00 0.00 C ATOM 427 O HIS A 31 1.998 6.033 0.514 1.00 0.00 O ATOM 428 CB HIS A 31 -0.186 3.559 1.393 1.00 0.00 C ATOM 429 CG HIS A 31 1.057 2.804 1.035 1.00 0.00 C ATOM 430 ND1 HIS A 31 1.989 2.403 1.968 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.518 2.376 -0.164 1.00 0.00 C ATOM 432 CE1 HIS A 31 2.971 1.762 1.360 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.709 1.732 0.065 1.00 0.00 N ATOM 0 H HIS A 31 -1.974 5.338 0.890 1.00 0.00 H new ATOM 0 HA HIS A 31 0.538 5.305 2.413 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.559 3.195 2.350 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.955 3.349 0.650 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.930 2.575 2.972 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.039 2.515 -1.122 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.840 1.335 1.839 1.00 0.00 H new ATOM 441 N LEU A 32 0.360 5.407 -0.896 1.00 0.00 N ATOM 442 CA LEU A 32 1.082 5.823 -2.093 1.00 0.00 C ATOM 443 C LEU A 32 1.899 7.083 -1.827 1.00 0.00 C ATOM 444 O LEU A 32 2.954 7.290 -2.428 1.00 0.00 O ATOM 445 CB LEU A 32 0.104 6.070 -3.243 1.00 0.00 C ATOM 446 CG LEU A 32 -0.647 4.842 -3.761 1.00 0.00 C ATOM 447 CD1 LEU A 32 -1.963 5.253 -4.402 1.00 0.00 C ATOM 448 CD2 LEU A 32 0.213 4.071 -4.752 1.00 0.00 C ATOM 0 H LEU A 32 -0.561 5.008 -1.076 1.00 0.00 H new ATOM 0 HA LEU A 32 1.766 5.021 -2.371 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.629 6.809 -2.918 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.655 6.511 -4.074 1.00 0.00 H new ATOM 0 HG LEU A 32 -0.866 4.190 -2.916 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.484 4.367 -4.765 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.584 5.762 -3.665 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.767 5.926 -5.237 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.337 3.201 -5.110 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.463 4.715 -5.595 1.00 0.00 H new ATOM 0 HD23 LEU A 32 1.130 3.744 -4.261 1.00 0.00 H new ATOM 460 N ARG A 33 1.407 7.920 -0.920 1.00 0.00 N ATOM 461 CA ARG A 33 2.092 9.159 -0.572 1.00 0.00 C ATOM 462 C ARG A 33 3.573 8.906 -0.308 1.00 0.00 C ATOM 463 O ARG A 33 4.436 9.610 -0.833 1.00 0.00 O ATOM 464 CB ARG A 33 1.445 9.797 0.659 1.00 0.00 C ATOM 465 CG ARG A 33 1.491 8.915 1.896 1.00 0.00 C ATOM 466 CD ARG A 33 0.745 9.548 3.060 1.00 0.00 C ATOM 467 NE ARG A 33 1.256 10.879 3.378 1.00 0.00 N ATOM 468 CZ ARG A 33 0.785 11.629 4.369 1.00 0.00 C ATOM 469 NH1 ARG A 33 -0.201 11.181 5.133 1.00 0.00 N ATOM 470 NH2 ARG A 33 1.302 12.830 4.596 1.00 0.00 N ATOM 0 H ARG A 33 0.536 7.763 -0.413 1.00 0.00 H new ATOM 0 HA ARG A 33 2.003 9.843 -1.416 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.948 10.740 0.876 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.406 10.035 0.431 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.054 7.943 1.668 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.528 8.739 2.180 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.316 9.615 2.817 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.831 8.907 3.938 1.00 0.00 H new ATOM 0 HE ARG A 33 2.015 11.253 2.809 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.600 10.258 4.961 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.560 11.759 5.893 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.061 13.178 4.010 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.940 13.405 5.357 1.00 0.00 H new ATOM 484 N ILE A 34 3.859 7.898 0.508 1.00 0.00 N ATOM 485 CA ILE A 34 5.236 7.552 0.841 1.00 0.00 C ATOM 486 C ILE A 34 6.103 7.482 -0.412 1.00 0.00 C ATOM 487 O ILE A 34 7.320 7.661 -0.348 1.00 0.00 O ATOM 488 CB ILE A 34 5.314 6.203 1.581 1.00 0.00 C ATOM 489 CG1 ILE A 34 4.919 5.059 0.645 1.00 0.00 C ATOM 490 CG2 ILE A 34 4.419 6.222 2.811 1.00 0.00 C ATOM 491 CD1 ILE A 34 5.616 3.754 0.959 1.00 0.00 C ATOM 0 H ILE A 34 3.156 7.306 0.951 1.00 0.00 H new ATOM 0 HA ILE A 34 5.610 8.339 1.496 1.00 0.00 H new ATOM 0 HB ILE A 34 6.342 6.042 1.906 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.841 4.909 0.703 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.147 5.345 -0.382 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.485 5.262 3.324 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.743 7.016 3.484 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.388 6.402 2.508 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.288 2.988 0.256 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.694 3.888 0.873 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.368 3.444 1.974 1.00 0.00 H new ATOM 503 N HIS A 35 5.469 7.224 -1.551 1.00 0.00 N ATOM 504 CA HIS A 35 6.182 7.133 -2.820 1.00 0.00 C ATOM 505 C HIS A 35 6.340 8.512 -3.454 1.00 0.00 C ATOM 506 O HIS A 35 7.322 8.780 -4.147 1.00 0.00 O ATOM 507 CB HIS A 35 5.444 6.199 -3.779 1.00 0.00 C ATOM 508 CG HIS A 35 5.438 4.768 -3.336 1.00 0.00 C ATOM 509 ND1 HIS A 35 6.424 3.869 -3.683 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.560 4.083 -2.568 1.00 0.00 C ATOM 511 CE1 HIS A 35 6.152 2.692 -3.150 1.00 0.00 C ATOM 512 NE2 HIS A 35 5.026 2.795 -2.467 1.00 0.00 N ATOM 0 H HIS A 35 4.463 7.074 -1.621 1.00 0.00 H new ATOM 0 HA HIS A 35 7.174 6.727 -2.623 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.415 6.542 -3.887 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.906 6.264 -4.764 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.237 4.080 -4.261 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.660 4.476 -2.118 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.748 1.798 -3.255 1.00 0.00 H new ATOM 520 N THR A 36 5.365 9.384 -3.213 1.00 0.00 N ATOM 521 CA THR A 36 5.394 10.734 -3.762 1.00 0.00 C ATOM 522 C THR A 36 5.817 11.748 -2.705 1.00 0.00 C ATOM 523 O THR A 36 4.983 12.454 -2.140 1.00 0.00 O ATOM 524 CB THR A 36 4.020 11.140 -4.327 1.00 0.00 C ATOM 525 OG1 THR A 36 4.097 12.446 -4.909 1.00 0.00 O ATOM 526 CG2 THR A 36 2.961 11.127 -3.235 1.00 0.00 C ATOM 0 H THR A 36 4.546 9.179 -2.641 1.00 0.00 H new ATOM 0 HA THR A 36 6.124 10.731 -4.571 1.00 0.00 H new ATOM 0 HB THR A 36 3.738 10.417 -5.093 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.220 12.697 -5.267 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.999 11.417 -3.658 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.885 10.125 -2.814 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.239 11.830 -2.450 1.00 0.00 H new ATOM 534 N GLY A 37 7.118 11.815 -2.442 1.00 0.00 N ATOM 535 CA GLY A 37 7.629 12.747 -1.454 1.00 0.00 C ATOM 536 C GLY A 37 9.143 12.752 -1.389 1.00 0.00 C ATOM 537 O GLY A 37 9.784 13.717 -1.804 1.00 0.00 O ATOM 0 H GLY A 37 7.828 11.240 -2.896 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.275 13.751 -1.689 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.227 12.489 -0.474 1.00 0.00 H new ATOM 541 N GLU A 38 9.716 11.672 -0.867 1.00 0.00 N ATOM 542 CA GLU A 38 11.164 11.558 -0.747 1.00 0.00 C ATOM 543 C GLU A 38 11.704 10.478 -1.680 1.00 0.00 C ATOM 544 O GLU A 38 11.711 9.294 -1.340 1.00 0.00 O ATOM 545 CB GLU A 38 11.556 11.242 0.697 1.00 0.00 C ATOM 546 CG GLU A 38 11.100 12.293 1.696 1.00 0.00 C ATOM 547 CD GLU A 38 11.116 11.786 3.125 1.00 0.00 C ATOM 548 OE1 GLU A 38 12.222 11.582 3.668 1.00 0.00 O ATOM 549 OE2 GLU A 38 10.024 11.594 3.699 1.00 0.00 O ATOM 0 H GLU A 38 9.199 10.864 -0.521 1.00 0.00 H new ATOM 0 HA GLU A 38 11.602 12.514 -1.033 1.00 0.00 H new ATOM 0 HB2 GLU A 38 11.131 10.278 0.977 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.640 11.142 0.757 1.00 0.00 H new ATOM 0 HG2 GLU A 38 11.746 13.168 1.618 1.00 0.00 H new ATOM 0 HG3 GLU A 38 10.091 12.618 1.441 1.00 0.00 H new ATOM 556 N LYS A 39 12.155 10.893 -2.859 1.00 0.00 N ATOM 557 CA LYS A 39 12.698 9.963 -3.842 1.00 0.00 C ATOM 558 C LYS A 39 14.107 9.525 -3.457 1.00 0.00 C ATOM 559 O LYS A 39 14.928 10.322 -3.002 1.00 0.00 O ATOM 560 CB LYS A 39 12.714 10.609 -5.230 1.00 0.00 C ATOM 561 CG LYS A 39 13.455 9.789 -6.273 1.00 0.00 C ATOM 562 CD LYS A 39 13.741 10.605 -7.522 1.00 0.00 C ATOM 563 CE LYS A 39 13.785 9.727 -8.763 1.00 0.00 C ATOM 564 NZ LYS A 39 12.478 9.062 -9.019 1.00 0.00 N ATOM 0 H LYS A 39 12.155 11.868 -3.157 1.00 0.00 H new ATOM 0 HA LYS A 39 12.057 9.082 -3.865 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.687 10.762 -5.562 1.00 0.00 H new ATOM 0 HB3 LYS A 39 13.176 11.594 -5.158 1.00 0.00 H new ATOM 0 HG2 LYS A 39 14.392 9.425 -5.852 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.862 8.913 -6.537 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.973 11.369 -7.643 1.00 0.00 H new ATOM 0 HD3 LYS A 39 14.692 11.125 -7.409 1.00 0.00 H new ATOM 0 HE2 LYS A 39 14.059 10.333 -9.627 1.00 0.00 H new ATOM 0 HE3 LYS A 39 14.560 8.970 -8.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 12.374 8.882 -10.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 12.440 8.160 -8.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.705 9.679 -8.696 1.00 0.00 H new ATOM 578 N PRO A 40 14.397 8.229 -3.644 1.00 0.00 N ATOM 579 CA PRO A 40 15.708 7.657 -3.324 1.00 0.00 C ATOM 580 C PRO A 40 16.798 8.138 -4.275 1.00 0.00 C ATOM 581 O PRO A 40 16.582 9.052 -5.071 1.00 0.00 O ATOM 582 CB PRO A 40 15.486 6.151 -3.483 1.00 0.00 C ATOM 583 CG PRO A 40 14.351 6.034 -4.441 1.00 0.00 C ATOM 584 CD PRO A 40 13.466 7.222 -4.182 1.00 0.00 C ATOM 0 HA PRO A 40 16.049 7.949 -2.331 1.00 0.00 H new ATOM 0 HB2 PRO A 40 16.379 5.657 -3.866 1.00 0.00 H new ATOM 0 HB3 PRO A 40 15.248 5.683 -2.528 1.00 0.00 H new ATOM 0 HG2 PRO A 40 14.708 6.031 -5.471 1.00 0.00 H new ATOM 0 HG3 PRO A 40 13.807 5.102 -4.289 1.00 0.00 H new ATOM 0 HD2 PRO A 40 12.982 7.569 -5.095 1.00 0.00 H new ATOM 0 HD3 PRO A 40 12.674 6.986 -3.471 1.00 0.00 H new ATOM 592 N SER A 41 17.970 7.516 -4.188 1.00 0.00 N ATOM 593 CA SER A 41 19.095 7.884 -5.039 1.00 0.00 C ATOM 594 C SER A 41 18.882 7.387 -6.466 1.00 0.00 C ATOM 595 O SER A 41 18.335 6.307 -6.684 1.00 0.00 O ATOM 596 CB SER A 41 20.397 7.310 -4.476 1.00 0.00 C ATOM 597 OG SER A 41 20.415 5.896 -4.573 1.00 0.00 O ATOM 0 H SER A 41 18.165 6.755 -3.537 1.00 0.00 H new ATOM 0 HA SER A 41 19.164 8.972 -5.058 1.00 0.00 H new ATOM 0 HB2 SER A 41 21.246 7.726 -5.019 1.00 0.00 H new ATOM 0 HB3 SER A 41 20.508 7.608 -3.433 1.00 0.00 H new ATOM 0 HG SER A 41 21.258 5.554 -4.208 1.00 0.00 H new ATOM 603 N GLY A 42 19.319 8.186 -7.436 1.00 0.00 N ATOM 604 CA GLY A 42 19.167 7.811 -8.830 1.00 0.00 C ATOM 605 C GLY A 42 18.973 9.012 -9.734 1.00 0.00 C ATOM 606 O GLY A 42 19.264 10.149 -9.364 1.00 0.00 O ATOM 0 H GLY A 42 19.775 9.085 -7.281 1.00 0.00 H new ATOM 0 HA2 GLY A 42 20.048 7.256 -9.152 1.00 0.00 H new ATOM 0 HA3 GLY A 42 18.313 7.141 -8.932 1.00 0.00 H new ATOM 610 N PRO A 43 18.470 8.764 -10.953 1.00 0.00 N ATOM 611 CA PRO A 43 18.227 9.821 -11.939 1.00 0.00 C ATOM 612 C PRO A 43 17.071 10.731 -11.540 1.00 0.00 C ATOM 613 O PRO A 43 15.925 10.502 -11.927 1.00 0.00 O ATOM 614 CB PRO A 43 17.882 9.045 -13.213 1.00 0.00 C ATOM 615 CG PRO A 43 17.352 7.740 -12.729 1.00 0.00 C ATOM 616 CD PRO A 43 18.100 7.433 -11.462 1.00 0.00 C ATOM 0 HA PRO A 43 19.086 10.484 -12.046 1.00 0.00 H new ATOM 0 HB2 PRO A 43 17.142 9.576 -13.812 1.00 0.00 H new ATOM 0 HB3 PRO A 43 18.761 8.906 -13.843 1.00 0.00 H new ATOM 0 HG2 PRO A 43 16.279 7.799 -12.544 1.00 0.00 H new ATOM 0 HG3 PRO A 43 17.505 6.957 -13.472 1.00 0.00 H new ATOM 0 HD2 PRO A 43 17.479 6.889 -10.750 1.00 0.00 H new ATOM 0 HD3 PRO A 43 18.979 6.817 -11.653 1.00 0.00 H new ATOM 624 N SER A 44 17.379 11.766 -10.764 1.00 0.00 N ATOM 625 CA SER A 44 16.364 12.709 -10.309 1.00 0.00 C ATOM 626 C SER A 44 16.489 14.039 -11.047 1.00 0.00 C ATOM 627 O SER A 44 17.583 14.441 -11.442 1.00 0.00 O ATOM 628 CB SER A 44 16.486 12.936 -8.802 1.00 0.00 C ATOM 629 OG SER A 44 15.306 13.517 -8.275 1.00 0.00 O ATOM 0 H SER A 44 18.323 11.972 -10.438 1.00 0.00 H new ATOM 0 HA SER A 44 15.385 12.283 -10.526 1.00 0.00 H new ATOM 0 HB2 SER A 44 16.681 11.987 -8.303 1.00 0.00 H new ATOM 0 HB3 SER A 44 17.337 13.585 -8.597 1.00 0.00 H new ATOM 0 HG SER A 44 15.410 13.650 -7.310 1.00 0.00 H new ATOM 635 N SER A 45 15.360 14.716 -11.229 1.00 0.00 N ATOM 636 CA SER A 45 15.341 15.999 -11.922 1.00 0.00 C ATOM 637 C SER A 45 15.570 17.148 -10.945 1.00 0.00 C ATOM 638 O SER A 45 16.357 18.056 -11.210 1.00 0.00 O ATOM 639 CB SER A 45 14.009 16.190 -12.649 1.00 0.00 C ATOM 640 OG SER A 45 12.918 16.075 -11.752 1.00 0.00 O ATOM 0 H SER A 45 14.446 14.398 -10.906 1.00 0.00 H new ATOM 0 HA SER A 45 16.149 16.001 -12.653 1.00 0.00 H new ATOM 0 HB2 SER A 45 13.989 17.169 -13.127 1.00 0.00 H new ATOM 0 HB3 SER A 45 13.913 15.447 -13.441 1.00 0.00 H new ATOM 0 HG SER A 45 12.078 16.203 -12.240 1.00 0.00 H new ATOM 646 N GLY A 46 14.876 17.101 -9.812 1.00 0.00 N ATOM 647 CA GLY A 46 15.016 18.143 -8.812 1.00 0.00 C ATOM 648 C GLY A 46 14.277 19.411 -9.188 1.00 0.00 C ATOM 649 O GLY A 46 13.941 20.194 -8.301 1.00 0.00 O ATOM 0 H GLY A 46 14.219 16.360 -9.569 1.00 0.00 H new ATOM 0 HA2 GLY A 46 14.641 17.778 -7.856 1.00 0.00 H new ATOM 0 HA3 GLY A 46 16.073 18.370 -8.674 1.00 0.00 H new TER 653 GLY A 46 HETATM 654 ZN ZN A 201 3.637 1.373 -1.785 1.00 0.00 ZN