USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 364 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 CYS SG : rot -153:sc= 0.571 USER MOD Set 1.2: A 25 CYS SG : rot 52:sc= 1.27 USER MOD Set 1.3: A 44 CYS SG : rot -135:sc= -0.766 USER MOD Set 1.4: A 47 CYS SG : rot 81:sc= 0.917 USER MOD Set 2.1: A 5 CYS SG : rot 179:sc= -0.324 USER MOD Set 2.2: A 8 CYS SG : rot 60:sc= -0.104 USER MOD Set 2.3: A 30 CYS SG : rot -49:sc= 1.01 USER MOD Set 2.4: A 33 CYS SG : rot 80:sc= 0.628 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= -0.519 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -6.93! C(o=-6.9!,f=-4.9!) USER MOD Single : A 21 THR OG1 : rot 74:sc= -0.513 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.0207 X(o=-0.021,f=-0.043) USER MOD Single : A 36 GLN : amide:sc= -0.99 K(o=-0.99,f=-0.42) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -0.159 K(o=-0.16,f=-0.92) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.363 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N ASP A 2 10.107 9.598 9.981 1.00 0.00 N ATOM 13 CA ASP A 2 11.408 9.302 9.393 1.00 0.00 C ATOM 14 C ASP A 2 11.251 8.570 8.065 1.00 0.00 C ATOM 15 O ASP A 2 12.234 8.294 7.377 1.00 0.00 O ATOM 16 CB ASP A 2 12.248 8.463 10.357 1.00 0.00 C ATOM 17 CG ASP A 2 12.501 9.171 11.674 1.00 0.00 C ATOM 18 OD1 ASP A 2 13.379 10.057 11.712 1.00 0.00 O ATOM 19 OD2 ASP A 2 11.819 8.839 12.666 1.00 0.00 O ATOM 0 HA ASP A 2 11.918 10.247 9.207 1.00 0.00 H new ATOM 0 HB2 ASP A 2 11.740 7.518 10.548 1.00 0.00 H new ATOM 0 HB3 ASP A 2 13.202 8.223 9.888 1.00 0.00 H new ATOM 24 N ARG A 3 10.009 8.256 7.712 1.00 0.00 N ATOM 25 CA ARG A 3 9.723 7.553 6.466 1.00 0.00 C ATOM 26 C ARG A 3 9.919 6.049 6.633 1.00 0.00 C ATOM 27 O ARG A 3 10.879 5.475 6.117 1.00 0.00 O ATOM 28 CB ARG A 3 10.623 8.074 5.344 1.00 0.00 C ATOM 29 CG ARG A 3 10.889 9.568 5.421 1.00 0.00 C ATOM 30 CD ARG A 3 10.448 10.280 4.151 1.00 0.00 C ATOM 31 NE ARG A 3 10.725 11.712 4.202 1.00 0.00 N ATOM 32 CZ ARG A 3 11.930 12.236 4.008 1.00 0.00 C ATOM 33 NH1 ARG A 3 12.965 11.448 3.752 1.00 0.00 N ATOM 34 NH2 ARG A 3 12.102 13.550 4.071 1.00 0.00 N ATOM 0 H ARG A 3 9.185 8.477 8.271 1.00 0.00 H new ATOM 0 HA ARG A 3 8.682 7.739 6.204 1.00 0.00 H new ATOM 0 HB2 ARG A 3 11.574 7.542 5.376 1.00 0.00 H new ATOM 0 HB3 ARG A 3 10.162 7.845 4.383 1.00 0.00 H new ATOM 0 HG2 ARG A 3 10.361 9.989 6.277 1.00 0.00 H new ATOM 0 HG3 ARG A 3 11.953 9.741 5.586 1.00 0.00 H new ATOM 0 HD2 ARG A 3 10.960 9.842 3.294 1.00 0.00 H new ATOM 0 HD3 ARG A 3 9.380 10.123 3.999 1.00 0.00 H new ATOM 0 HE ARG A 3 9.950 12.346 4.398 1.00 0.00 H new ATOM 0 HH11 ARG A 3 12.837 10.437 3.704 1.00 0.00 H new ATOM 0 HH12 ARG A 3 13.889 11.853 3.603 1.00 0.00 H new ATOM 0 HH21 ARG A 3 11.308 14.159 4.269 1.00 0.00 H new ATOM 0 HH22 ARG A 3 13.028 13.951 3.922 1.00 0.00 H new ATOM 48 N THR A 4 9.005 5.415 7.360 1.00 0.00 N ATOM 49 CA THR A 4 9.077 3.979 7.597 1.00 0.00 C ATOM 50 C THR A 4 7.844 3.268 7.053 1.00 0.00 C ATOM 51 O THR A 4 6.736 3.805 7.097 1.00 0.00 O ATOM 52 CB THR A 4 9.217 3.664 9.099 1.00 0.00 C ATOM 53 OG1 THR A 4 9.445 4.872 9.833 1.00 0.00 O ATOM 54 CG2 THR A 4 10.360 2.691 9.344 1.00 0.00 C ATOM 0 H THR A 4 8.205 5.874 7.795 1.00 0.00 H new ATOM 0 HA THR A 4 9.961 3.617 7.073 1.00 0.00 H new ATOM 0 HB THR A 4 8.290 3.202 9.439 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.531 4.664 10.787 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.439 2.484 10.411 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.168 1.762 8.807 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.293 3.129 8.989 1.00 0.00 H new ATOM 62 N CYS A 5 8.041 2.059 6.540 1.00 0.00 N ATOM 63 CA CYS A 5 6.945 1.274 5.987 1.00 0.00 C ATOM 64 C CYS A 5 5.809 1.138 6.998 1.00 0.00 C ATOM 65 O CYS A 5 6.046 1.000 8.198 1.00 0.00 O ATOM 66 CB CYS A 5 7.441 -0.113 5.572 1.00 0.00 C ATOM 67 SG CYS A 5 6.242 -1.068 4.587 1.00 0.00 S ATOM 0 H CYS A 5 8.951 1.601 6.496 1.00 0.00 H new ATOM 0 HA CYS A 5 6.566 1.795 5.108 1.00 0.00 H new ATOM 0 HB2 CYS A 5 8.360 -0.001 4.997 1.00 0.00 H new ATOM 0 HB3 CYS A 5 7.693 -0.680 6.468 1.00 0.00 H new ATOM 0 HG CYS A 5 6.761 -2.216 4.265 1.00 0.00 H new ATOM 72 N ALA A 6 4.577 1.178 6.503 1.00 0.00 N ATOM 73 CA ALA A 6 3.405 1.058 7.362 1.00 0.00 C ATOM 74 C ALA A 6 3.037 -0.405 7.587 1.00 0.00 C ATOM 75 O ALA A 6 1.985 -0.711 8.148 1.00 0.00 O ATOM 76 CB ALA A 6 2.229 1.812 6.758 1.00 0.00 C ATOM 0 H ALA A 6 4.364 1.293 5.512 1.00 0.00 H new ATOM 0 HA ALA A 6 3.647 1.498 8.329 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.361 1.714 7.410 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.487 2.866 6.654 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.996 1.397 5.778 1.00 0.00 H new ATOM 82 N ARG A 7 3.911 -1.305 7.145 1.00 0.00 N ATOM 83 CA ARG A 7 3.676 -2.736 7.297 1.00 0.00 C ATOM 84 C ARG A 7 4.892 -3.422 7.914 1.00 0.00 C ATOM 85 O ARG A 7 4.755 -4.335 8.730 1.00 0.00 O ATOM 86 CB ARG A 7 3.353 -3.368 5.943 1.00 0.00 C ATOM 87 CG ARG A 7 2.621 -2.433 4.994 1.00 0.00 C ATOM 88 CD ARG A 7 1.185 -2.200 5.438 1.00 0.00 C ATOM 89 NE ARG A 7 0.597 -1.027 4.798 1.00 0.00 N ATOM 90 CZ ARG A 7 -0.454 -0.375 5.282 1.00 0.00 C ATOM 91 NH1 ARG A 7 -1.031 -0.782 6.405 1.00 0.00 N ATOM 92 NH2 ARG A 7 -0.932 0.685 4.643 1.00 0.00 N ATOM 0 H ARG A 7 4.787 -1.068 6.679 1.00 0.00 H new ATOM 0 HA ARG A 7 2.825 -2.871 7.965 1.00 0.00 H new ATOM 0 HB2 ARG A 7 4.281 -3.695 5.474 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.745 -4.259 6.103 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.147 -1.479 4.944 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.628 -2.854 3.989 1.00 0.00 H new ATOM 0 HD2 ARG A 7 0.586 -3.080 5.203 1.00 0.00 H new ATOM 0 HD3 ARG A 7 1.156 -2.075 6.520 1.00 0.00 H new ATOM 0 HE ARG A 7 1.016 -0.690 3.932 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.668 -1.597 6.899 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.838 -0.280 6.775 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.492 1.000 3.778 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -1.739 1.184 5.016 1.00 0.00 H new ATOM 106 N CYS A 8 6.080 -2.979 7.519 1.00 0.00 N ATOM 107 CA CYS A 8 7.320 -3.549 8.031 1.00 0.00 C ATOM 108 C CYS A 8 7.952 -2.632 9.074 1.00 0.00 C ATOM 109 O CYS A 8 8.710 -3.083 9.932 1.00 0.00 O ATOM 110 CB CYS A 8 8.305 -3.793 6.886 1.00 0.00 C ATOM 111 SG CYS A 8 7.601 -4.721 5.484 1.00 0.00 S ATOM 0 H CYS A 8 6.210 -2.225 6.844 1.00 0.00 H new ATOM 0 HA CYS A 8 7.083 -4.501 8.507 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.671 -2.832 6.525 1.00 0.00 H new ATOM 0 HB3 CYS A 8 9.167 -4.337 7.272 1.00 0.00 H new ATOM 0 HG CYS A 8 6.592 -4.065 4.992 1.00 0.00 H new ATOM 116 N GLN A 9 7.633 -1.344 8.992 1.00 0.00 N ATOM 117 CA GLN A 9 8.170 -0.364 9.927 1.00 0.00 C ATOM 118 C GLN A 9 9.679 -0.222 9.761 1.00 0.00 C ATOM 119 O GLN A 9 10.379 0.192 10.685 1.00 0.00 O ATOM 120 CB GLN A 9 7.839 -0.766 11.366 1.00 0.00 C ATOM 121 CG GLN A 9 6.645 -0.025 11.945 1.00 0.00 C ATOM 122 CD GLN A 9 7.024 0.883 13.098 1.00 0.00 C ATOM 123 OE1 GLN A 9 6.630 0.652 14.242 1.00 0.00 O ATOM 124 NE2 GLN A 9 7.794 1.924 12.803 1.00 0.00 N ATOM 0 H GLN A 9 7.006 -0.956 8.288 1.00 0.00 H new ATOM 0 HA GLN A 9 7.707 0.599 9.710 1.00 0.00 H new ATOM 0 HB2 GLN A 9 7.642 -1.838 11.399 1.00 0.00 H new ATOM 0 HB3 GLN A 9 8.710 -0.583 11.995 1.00 0.00 H new ATOM 0 HG2 GLN A 9 6.175 0.568 11.160 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.904 -0.748 12.286 1.00 0.00 H new ATOM 0 HE21 GLN A 9 8.098 2.078 11.841 1.00 0.00 H new ATOM 0 HE22 GLN A 9 8.082 2.570 13.538 1.00 0.00 H new ATOM 133 N GLU A 10 10.175 -0.571 8.577 1.00 0.00 N ATOM 134 CA GLU A 10 11.602 -0.483 8.292 1.00 0.00 C ATOM 135 C GLU A 10 11.916 0.759 7.462 1.00 0.00 C ATOM 136 O GLU A 10 11.225 1.058 6.488 1.00 0.00 O ATOM 137 CB GLU A 10 12.075 -1.737 7.553 1.00 0.00 C ATOM 138 CG GLU A 10 12.758 -2.752 8.453 1.00 0.00 C ATOM 139 CD GLU A 10 13.364 -3.906 7.676 1.00 0.00 C ATOM 140 OE1 GLU A 10 12.793 -5.015 7.721 1.00 0.00 O ATOM 141 OE2 GLU A 10 14.407 -3.698 7.024 1.00 0.00 O ATOM 0 H GLU A 10 9.610 -0.917 7.801 1.00 0.00 H new ATOM 0 HA GLU A 10 12.132 -0.408 9.241 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.219 -2.209 7.071 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.765 -1.444 6.761 1.00 0.00 H new ATOM 0 HG2 GLU A 10 13.540 -2.255 9.027 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.035 -3.141 9.170 1.00 0.00 H new ATOM 148 N SER A 11 12.962 1.478 7.856 1.00 0.00 N ATOM 149 CA SER A 11 13.364 2.691 7.153 1.00 0.00 C ATOM 150 C SER A 11 13.215 2.517 5.644 1.00 0.00 C ATOM 151 O SER A 11 13.374 1.417 5.115 1.00 0.00 O ATOM 152 CB SER A 11 14.812 3.046 7.495 1.00 0.00 C ATOM 153 OG SER A 11 14.868 4.107 8.433 1.00 0.00 O ATOM 0 H SER A 11 13.546 1.242 8.658 1.00 0.00 H new ATOM 0 HA SER A 11 12.712 3.503 7.475 1.00 0.00 H new ATOM 0 HB2 SER A 11 15.319 2.170 7.901 1.00 0.00 H new ATOM 0 HB3 SER A 11 15.344 3.330 6.587 1.00 0.00 H new ATOM 0 HG SER A 11 15.804 4.314 8.637 1.00 0.00 H new ATOM 159 N LEU A 12 12.908 3.613 4.958 1.00 0.00 N ATOM 160 CA LEU A 12 12.736 3.584 3.509 1.00 0.00 C ATOM 161 C LEU A 12 14.031 3.965 2.800 1.00 0.00 C ATOM 162 O LEU A 12 14.010 4.560 1.724 1.00 0.00 O ATOM 163 CB LEU A 12 11.613 4.535 3.090 1.00 0.00 C ATOM 164 CG LEU A 12 10.188 4.000 3.243 1.00 0.00 C ATOM 165 CD1 LEU A 12 9.726 3.341 1.953 1.00 0.00 C ATOM 166 CD2 LEU A 12 10.109 3.020 4.404 1.00 0.00 C ATOM 0 H LEU A 12 12.773 4.531 5.381 1.00 0.00 H new ATOM 0 HA LEU A 12 12.470 2.567 3.219 1.00 0.00 H new ATOM 0 HB2 LEU A 12 11.701 5.450 3.676 1.00 0.00 H new ATOM 0 HB3 LEU A 12 11.767 4.809 2.046 1.00 0.00 H new ATOM 0 HG LEU A 12 9.525 4.838 3.456 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.710 2.966 2.079 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.745 4.071 1.144 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.391 2.512 1.709 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.088 2.649 4.498 1.00 0.00 H new ATOM 0 HD22 LEU A 12 10.783 2.184 4.221 1.00 0.00 H new ATOM 0 HD23 LEU A 12 10.399 3.524 5.326 1.00 0.00 H new ATOM 178 N GLY A 13 15.160 3.615 3.410 1.00 0.00 N ATOM 179 CA GLY A 13 16.449 3.927 2.822 1.00 0.00 C ATOM 180 C GLY A 13 16.491 3.642 1.334 1.00 0.00 C ATOM 181 O GLY A 13 16.218 2.522 0.901 1.00 0.00 O ATOM 0 H GLY A 13 15.204 3.121 4.301 1.00 0.00 H new ATOM 0 HA2 GLY A 13 16.679 4.979 2.994 1.00 0.00 H new ATOM 0 HA3 GLY A 13 17.224 3.346 3.322 1.00 0.00 H new ATOM 185 N ARG A 14 16.831 4.658 0.547 1.00 0.00 N ATOM 186 CA ARG A 14 16.905 4.512 -0.901 1.00 0.00 C ATOM 187 C ARG A 14 15.713 3.719 -1.430 1.00 0.00 C ATOM 188 O ARG A 14 15.805 2.511 -1.649 1.00 0.00 O ATOM 189 CB ARG A 14 18.209 3.818 -1.300 1.00 0.00 C ATOM 190 CG ARG A 14 19.444 4.432 -0.663 1.00 0.00 C ATOM 191 CD ARG A 14 20.709 4.043 -1.413 1.00 0.00 C ATOM 192 NE ARG A 14 21.431 2.963 -0.746 1.00 0.00 N ATOM 193 CZ ARG A 14 22.106 3.120 0.387 1.00 0.00 C ATOM 194 NH1 ARG A 14 22.152 4.306 0.977 1.00 0.00 N ATOM 195 NH2 ARG A 14 22.737 2.088 0.933 1.00 0.00 N ATOM 0 H ARG A 14 17.060 5.591 0.889 1.00 0.00 H new ATOM 0 HA ARG A 14 16.882 5.509 -1.342 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.151 2.766 -1.021 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.313 3.855 -2.384 1.00 0.00 H new ATOM 0 HG2 ARG A 14 19.347 5.518 -0.650 1.00 0.00 H new ATOM 0 HG3 ARG A 14 19.520 4.106 0.374 1.00 0.00 H new ATOM 0 HD2 ARG A 14 20.449 3.734 -2.426 1.00 0.00 H new ATOM 0 HD3 ARG A 14 21.360 4.913 -1.502 1.00 0.00 H new ATOM 0 HE ARG A 14 21.416 2.037 -1.174 1.00 0.00 H new ATOM 0 HH11 ARG A 14 21.668 5.102 0.561 1.00 0.00 H new ATOM 0 HH12 ARG A 14 22.671 4.423 1.847 1.00 0.00 H new ATOM 0 HH21 ARG A 14 22.704 1.173 0.482 1.00 0.00 H new ATOM 0 HH22 ARG A 14 23.255 2.209 1.803 1.00 0.00 H new ATOM 209 N LEU A 15 14.594 4.407 -1.630 1.00 0.00 N ATOM 210 CA LEU A 15 13.382 3.768 -2.131 1.00 0.00 C ATOM 211 C LEU A 15 12.528 4.759 -2.914 1.00 0.00 C ATOM 212 O LEU A 15 11.910 4.404 -3.918 1.00 0.00 O ATOM 213 CB LEU A 15 12.573 3.184 -0.972 1.00 0.00 C ATOM 214 CG LEU A 15 11.848 1.868 -1.255 1.00 0.00 C ATOM 215 CD1 LEU A 15 12.372 0.764 -0.349 1.00 0.00 C ATOM 216 CD2 LEU A 15 10.347 2.037 -1.079 1.00 0.00 C ATOM 0 H LEU A 15 14.501 5.407 -1.453 1.00 0.00 H new ATOM 0 HA LEU A 15 13.677 2.961 -2.802 1.00 0.00 H new ATOM 0 HB2 LEU A 15 13.245 3.031 -0.127 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.834 3.923 -0.662 1.00 0.00 H new ATOM 0 HG LEU A 15 12.042 1.584 -2.289 1.00 0.00 H new ATOM 0 HD11 LEU A 15 11.844 -0.165 -0.565 1.00 0.00 H new ATOM 0 HD12 LEU A 15 13.439 0.625 -0.525 1.00 0.00 H new ATOM 0 HD13 LEU A 15 12.209 1.040 0.693 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.848 1.090 -1.285 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.133 2.345 -0.056 1.00 0.00 H new ATOM 0 HD23 LEU A 15 9.983 2.797 -1.770 1.00 0.00 H new ATOM 228 N SER A 16 12.499 6.004 -2.450 1.00 0.00 N ATOM 229 CA SER A 16 11.720 7.048 -3.106 1.00 0.00 C ATOM 230 C SER A 16 10.259 6.991 -2.667 1.00 0.00 C ATOM 231 O SER A 16 9.396 6.454 -3.362 1.00 0.00 O ATOM 232 CB SER A 16 11.813 6.904 -4.626 1.00 0.00 C ATOM 233 OG SER A 16 13.112 6.498 -5.021 1.00 0.00 O ATOM 0 H SER A 16 13.006 6.315 -1.622 1.00 0.00 H new ATOM 0 HA SER A 16 12.133 8.014 -2.814 1.00 0.00 H new ATOM 0 HB2 SER A 16 11.080 6.175 -4.971 1.00 0.00 H new ATOM 0 HB3 SER A 16 11.565 7.854 -5.100 1.00 0.00 H new ATOM 0 HG SER A 16 13.145 6.411 -5.997 1.00 0.00 H new ATOM 239 N PRO A 17 9.975 7.558 -1.486 1.00 0.00 N ATOM 240 CA PRO A 17 8.620 7.587 -0.928 1.00 0.00 C ATOM 241 C PRO A 17 7.691 8.512 -1.706 1.00 0.00 C ATOM 242 O PRO A 17 6.524 8.682 -1.350 1.00 0.00 O ATOM 243 CB PRO A 17 8.834 8.116 0.494 1.00 0.00 C ATOM 244 CG PRO A 17 10.094 8.907 0.419 1.00 0.00 C ATOM 245 CD PRO A 17 10.954 8.217 -0.604 1.00 0.00 C ATOM 0 HA PRO A 17 8.142 6.608 -0.967 1.00 0.00 H new ATOM 0 HB2 PRO A 17 7.997 8.735 0.816 1.00 0.00 H new ATOM 0 HB3 PRO A 17 8.921 7.300 1.211 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.891 9.938 0.128 1.00 0.00 H new ATOM 0 HG3 PRO A 17 10.592 8.942 1.388 1.00 0.00 H new ATOM 0 HD2 PRO A 17 11.574 8.927 -1.152 1.00 0.00 H new ATOM 0 HD3 PRO A 17 11.628 7.495 -0.142 1.00 0.00 H new ATOM 253 N LYS A 18 8.215 9.109 -2.772 1.00 0.00 N ATOM 254 CA LYS A 18 7.433 10.015 -3.603 1.00 0.00 C ATOM 255 C LYS A 18 6.376 9.252 -4.397 1.00 0.00 C ATOM 256 O LYS A 18 5.387 9.829 -4.848 1.00 0.00 O ATOM 257 CB LYS A 18 8.348 10.783 -4.559 1.00 0.00 C ATOM 258 CG LYS A 18 7.602 11.690 -5.521 1.00 0.00 C ATOM 259 CD LYS A 18 6.934 12.845 -4.793 1.00 0.00 C ATOM 260 CE LYS A 18 6.743 14.044 -5.709 1.00 0.00 C ATOM 261 NZ LYS A 18 7.955 14.908 -5.753 1.00 0.00 N ATOM 0 H LYS A 18 9.179 8.981 -3.080 1.00 0.00 H new ATOM 0 HA LYS A 18 6.928 10.723 -2.946 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.047 11.383 -3.976 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.941 10.070 -5.132 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.295 12.080 -6.266 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.849 11.113 -6.057 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.967 12.523 -4.407 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.540 13.134 -3.934 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.507 13.698 -6.715 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.891 14.631 -5.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.784 15.714 -6.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.166 15.259 -4.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.763 14.355 -6.105 1.00 0.00 H new ATOM 275 N THR A 19 6.594 7.951 -4.563 1.00 0.00 N ATOM 276 CA THR A 19 5.661 7.108 -5.301 1.00 0.00 C ATOM 277 C THR A 19 5.488 5.754 -4.623 1.00 0.00 C ATOM 278 O THR A 19 5.161 4.762 -5.273 1.00 0.00 O ATOM 279 CB THR A 19 6.131 6.888 -6.752 1.00 0.00 C ATOM 280 OG1 THR A 19 7.351 6.138 -6.763 1.00 0.00 O ATOM 281 CG2 THR A 19 6.341 8.217 -7.461 1.00 0.00 C ATOM 0 H THR A 19 7.408 7.458 -4.196 1.00 0.00 H new ATOM 0 HA THR A 19 4.704 7.629 -5.312 1.00 0.00 H new ATOM 0 HB THR A 19 5.357 6.331 -7.280 1.00 0.00 H new ATOM 0 HG1 THR A 19 7.642 6.001 -7.689 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.673 8.036 -8.483 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.404 8.773 -7.477 1.00 0.00 H new ATOM 0 HG23 THR A 19 7.098 8.796 -6.932 1.00 0.00 H new ATOM 289 N ASN A 20 5.710 5.720 -3.314 1.00 0.00 N ATOM 290 CA ASN A 20 5.579 4.487 -2.547 1.00 0.00 C ATOM 291 C ASN A 20 4.603 4.667 -1.388 1.00 0.00 C ATOM 292 O ASN A 20 4.702 3.987 -0.366 1.00 0.00 O ATOM 293 CB ASN A 20 6.943 4.044 -2.015 1.00 0.00 C ATOM 294 CG ASN A 20 7.895 3.645 -3.127 1.00 0.00 C ATOM 295 OD1 ASN A 20 7.502 2.987 -4.090 1.00 0.00 O ATOM 296 ND2 ASN A 20 9.155 4.043 -2.997 1.00 0.00 N ATOM 0 H ASN A 20 5.982 6.533 -2.761 1.00 0.00 H new ATOM 0 HA ASN A 20 5.188 3.716 -3.212 1.00 0.00 H new ATOM 0 HB2 ASN A 20 7.385 4.855 -1.435 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.809 3.202 -1.335 1.00 0.00 H new ATOM 0 HD21 ASN A 20 9.842 3.805 -3.713 1.00 0.00 H new ATOM 0 HD22 ASN A 20 9.436 4.587 -2.181 1.00 0.00 H new ATOM 303 N THR A 21 3.660 5.589 -1.554 1.00 0.00 N ATOM 304 CA THR A 21 2.666 5.861 -0.522 1.00 0.00 C ATOM 305 C THR A 21 1.292 5.346 -0.934 1.00 0.00 C ATOM 306 O THR A 21 0.668 5.877 -1.854 1.00 0.00 O ATOM 307 CB THR A 21 2.569 7.368 -0.219 1.00 0.00 C ATOM 308 OG1 THR A 21 3.857 7.881 0.131 1.00 0.00 O ATOM 309 CG2 THR A 21 1.587 7.629 0.913 1.00 0.00 C ATOM 0 H THR A 21 3.563 6.160 -2.393 1.00 0.00 H new ATOM 0 HA THR A 21 2.992 5.338 0.377 1.00 0.00 H new ATOM 0 HB THR A 21 2.209 7.875 -1.115 1.00 0.00 H new ATOM 0 HG1 THR A 21 4.411 7.952 -0.674 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.535 8.700 1.110 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.600 7.263 0.630 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.922 7.111 1.812 1.00 0.00 H new ATOM 317 N CYS A 22 0.823 4.309 -0.248 1.00 0.00 N ATOM 318 CA CYS A 22 -0.479 3.722 -0.541 1.00 0.00 C ATOM 319 C CYS A 22 -1.498 4.804 -0.886 1.00 0.00 C ATOM 320 O CYS A 22 -1.503 5.879 -0.286 1.00 0.00 O ATOM 321 CB CYS A 22 -0.972 2.902 0.651 1.00 0.00 C ATOM 322 SG CYS A 22 -2.417 1.855 0.287 1.00 0.00 S ATOM 0 H CYS A 22 1.326 3.857 0.516 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.368 3.065 -1.403 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.158 2.269 1.004 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.225 3.581 1.466 1.00 0.00 H new ATOM 0 HG CYS A 22 -3.094 1.655 1.379 1.00 0.00 H new ATOM 327 N ARG A 23 -2.359 4.511 -1.855 1.00 0.00 N ATOM 328 CA ARG A 23 -3.383 5.458 -2.279 1.00 0.00 C ATOM 329 C ARG A 23 -4.664 5.273 -1.471 1.00 0.00 C ATOM 330 O ARG A 23 -5.586 6.083 -1.557 1.00 0.00 O ATOM 331 CB ARG A 23 -3.678 5.288 -3.770 1.00 0.00 C ATOM 332 CG ARG A 23 -4.824 4.333 -4.059 1.00 0.00 C ATOM 333 CD ARG A 23 -5.187 4.327 -5.536 1.00 0.00 C ATOM 334 NE ARG A 23 -6.623 4.480 -5.748 1.00 0.00 N ATOM 335 CZ ARG A 23 -7.165 4.774 -6.925 1.00 0.00 C ATOM 336 NH1 ARG A 23 -6.394 4.943 -7.989 1.00 0.00 N ATOM 337 NH2 ARG A 23 -8.481 4.897 -7.038 1.00 0.00 N ATOM 0 H ARG A 23 -2.368 3.625 -2.361 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.006 6.465 -2.103 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.911 6.262 -4.199 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.780 4.926 -4.270 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.547 3.326 -3.748 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.695 4.620 -3.470 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.658 5.134 -6.042 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.852 3.393 -5.988 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.244 4.354 -4.949 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.382 4.847 -7.906 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.812 5.169 -8.891 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.077 4.766 -6.221 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.896 5.123 -7.942 1.00 0.00 H new ATOM 351 N GLY A 24 -4.714 4.201 -0.688 1.00 0.00 N ATOM 352 CA GLY A 24 -5.886 3.927 0.124 1.00 0.00 C ATOM 353 C GLY A 24 -5.625 4.124 1.604 1.00 0.00 C ATOM 354 O GLY A 24 -6.556 4.136 2.409 1.00 0.00 O ATOM 0 H GLY A 24 -3.963 3.516 -0.601 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.701 4.580 -0.188 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.214 2.902 -0.051 1.00 0.00 H new ATOM 358 N CYS A 25 -4.356 4.277 1.964 1.00 0.00 N ATOM 359 CA CYS A 25 -3.974 4.472 3.358 1.00 0.00 C ATOM 360 C CYS A 25 -3.215 5.784 3.536 1.00 0.00 C ATOM 361 O CYS A 25 -3.304 6.427 4.580 1.00 0.00 O ATOM 362 CB CYS A 25 -3.114 3.303 3.841 1.00 0.00 C ATOM 363 SG CYS A 25 -4.008 1.720 3.955 1.00 0.00 S ATOM 0 H CYS A 25 -3.574 4.270 1.310 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.885 4.516 3.955 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.269 3.183 3.163 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.704 3.548 4.821 1.00 0.00 H new ATOM 0 HG CYS A 25 -4.620 1.485 2.832 1.00 0.00 H new ATOM 368 N ASN A 26 -2.469 6.173 2.506 1.00 0.00 N ATOM 369 CA ASN A 26 -1.693 7.408 2.549 1.00 0.00 C ATOM 370 C ASN A 26 -0.413 7.219 3.357 1.00 0.00 C ATOM 371 O ASN A 26 0.186 8.187 3.826 1.00 0.00 O ATOM 372 CB ASN A 26 -2.529 8.538 3.154 1.00 0.00 C ATOM 373 CG ASN A 26 -2.453 9.814 2.337 1.00 0.00 C ATOM 374 OD1 ASN A 26 -1.711 10.737 2.675 1.00 0.00 O ATOM 375 ND2 ASN A 26 -3.221 9.871 1.255 1.00 0.00 N ATOM 0 H ASN A 26 -2.386 5.652 1.633 1.00 0.00 H new ATOM 0 HA ASN A 26 -1.420 7.672 1.527 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -3.568 8.218 3.228 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.185 8.738 4.169 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -3.211 10.704 0.666 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.821 9.082 1.013 1.00 0.00 H new ATOM 382 N HIS A 27 0.002 5.966 3.514 1.00 0.00 N ATOM 383 CA HIS A 27 1.212 5.650 4.264 1.00 0.00 C ATOM 384 C HIS A 27 2.281 5.062 3.347 1.00 0.00 C ATOM 385 O HIS A 27 1.989 4.639 2.228 1.00 0.00 O ATOM 386 CB HIS A 27 0.896 4.668 5.393 1.00 0.00 C ATOM 387 CG HIS A 27 -0.068 5.208 6.404 1.00 0.00 C ATOM 388 ND1 HIS A 27 0.082 6.441 7.002 1.00 0.00 N ATOM 389 CD2 HIS A 27 -1.200 4.676 6.920 1.00 0.00 C ATOM 390 CE1 HIS A 27 -0.915 6.643 7.844 1.00 0.00 C ATOM 391 NE2 HIS A 27 -1.707 5.587 7.813 1.00 0.00 N ATOM 0 H HIS A 27 -0.482 5.153 3.132 1.00 0.00 H new ATOM 0 HA HIS A 27 1.595 6.575 4.694 1.00 0.00 H new ATOM 0 HB2 HIS A 27 0.486 3.754 4.964 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.823 4.396 5.897 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -1.625 3.714 6.675 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -1.058 7.522 8.454 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.557 5.468 8.363 1.00 0.00 H new ATOM 399 N LEU A 28 3.519 5.040 3.827 1.00 0.00 N ATOM 400 CA LEU A 28 4.632 4.505 3.051 1.00 0.00 C ATOM 401 C LEU A 28 4.583 2.982 3.007 1.00 0.00 C ATOM 402 O LEU A 28 4.103 2.338 3.941 1.00 0.00 O ATOM 403 CB LEU A 28 5.964 4.966 3.647 1.00 0.00 C ATOM 404 CG LEU A 28 6.276 6.458 3.518 1.00 0.00 C ATOM 405 CD1 LEU A 28 7.710 6.741 3.941 1.00 0.00 C ATOM 406 CD2 LEU A 28 6.035 6.931 2.091 1.00 0.00 C ATOM 0 H LEU A 28 3.778 5.387 4.751 1.00 0.00 H new ATOM 0 HA LEU A 28 4.546 4.883 2.032 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.977 4.703 4.705 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.767 4.405 3.169 1.00 0.00 H new ATOM 0 HG LEU A 28 5.608 7.009 4.180 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.915 7.807 3.843 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.850 6.439 4.979 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.394 6.180 3.305 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.262 7.995 2.017 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.679 6.374 1.410 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.992 6.763 1.823 1.00 0.00 H new ATOM 418 N VAL A 29 5.083 2.410 1.916 1.00 0.00 N ATOM 419 CA VAL A 29 5.099 0.961 1.750 1.00 0.00 C ATOM 420 C VAL A 29 6.221 0.528 0.815 1.00 0.00 C ATOM 421 O VAL A 29 6.261 0.921 -0.351 1.00 0.00 O ATOM 422 CB VAL A 29 3.756 0.445 1.198 1.00 0.00 C ATOM 423 CG1 VAL A 29 3.192 -0.644 2.097 1.00 0.00 C ATOM 424 CG2 VAL A 29 2.766 1.590 1.047 1.00 0.00 C ATOM 0 H VAL A 29 5.483 2.928 1.134 1.00 0.00 H new ATOM 0 HA VAL A 29 5.267 0.530 2.737 1.00 0.00 H new ATOM 0 HB VAL A 29 3.930 0.014 0.212 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.244 -0.996 1.691 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.896 -1.475 2.148 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.032 -0.243 3.098 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.823 1.207 0.656 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.594 2.053 2.019 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.170 2.332 0.358 1.00 0.00 H new ATOM 434 N CYS A 30 7.134 -0.288 1.334 1.00 0.00 N ATOM 435 CA CYS A 30 8.259 -0.777 0.546 1.00 0.00 C ATOM 436 C CYS A 30 7.785 -1.324 -0.797 1.00 0.00 C ATOM 437 O CYS A 30 6.589 -1.340 -1.086 1.00 0.00 O ATOM 438 CB CYS A 30 9.012 -1.864 1.315 1.00 0.00 C ATOM 439 SG CYS A 30 7.988 -3.302 1.765 1.00 0.00 S ATOM 0 H CYS A 30 7.116 -0.624 2.297 1.00 0.00 H new ATOM 0 HA CYS A 30 8.932 0.060 0.360 1.00 0.00 H new ATOM 0 HB2 CYS A 30 9.853 -2.205 0.711 1.00 0.00 H new ATOM 0 HB3 CYS A 30 9.428 -1.429 2.224 1.00 0.00 H new ATOM 0 HG CYS A 30 6.884 -2.893 2.316 1.00 0.00 H new ATOM 444 N ARG A 31 8.733 -1.772 -1.615 1.00 0.00 N ATOM 445 CA ARG A 31 8.413 -2.318 -2.927 1.00 0.00 C ATOM 446 C ARG A 31 8.096 -3.808 -2.834 1.00 0.00 C ATOM 447 O ARG A 31 8.137 -4.526 -3.832 1.00 0.00 O ATOM 448 CB ARG A 31 9.578 -2.095 -3.895 1.00 0.00 C ATOM 449 CG ARG A 31 10.192 -0.708 -3.797 1.00 0.00 C ATOM 450 CD ARG A 31 10.493 -0.134 -5.173 1.00 0.00 C ATOM 451 NE ARG A 31 11.611 0.805 -5.142 1.00 0.00 N ATOM 452 CZ ARG A 31 12.864 0.449 -4.886 1.00 0.00 C ATOM 453 NH1 ARG A 31 13.158 -0.821 -4.640 1.00 0.00 N ATOM 454 NH2 ARG A 31 13.826 1.362 -4.876 1.00 0.00 N ATOM 0 H ARG A 31 9.728 -1.767 -1.391 1.00 0.00 H new ATOM 0 HA ARG A 31 7.532 -1.798 -3.303 1.00 0.00 H new ATOM 0 HB2 ARG A 31 10.350 -2.840 -3.700 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.229 -2.258 -4.915 1.00 0.00 H new ATOM 0 HG2 ARG A 31 9.510 -0.044 -3.266 1.00 0.00 H new ATOM 0 HG3 ARG A 31 11.111 -0.756 -3.213 1.00 0.00 H new ATOM 0 HD2 ARG A 31 10.721 -0.947 -5.863 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.606 0.371 -5.557 1.00 0.00 H new ATOM 0 HE ARG A 31 11.418 1.789 -5.327 1.00 0.00 H new ATOM 0 HH11 ARG A 31 12.421 -1.526 -4.647 1.00 0.00 H new ATOM 0 HH12 ARG A 31 14.121 -1.093 -4.444 1.00 0.00 H new ATOM 0 HH21 ARG A 31 13.604 2.339 -5.065 1.00 0.00 H new ATOM 0 HH22 ARG A 31 14.788 1.087 -4.679 1.00 0.00 H new ATOM 468 N ASP A 32 7.779 -4.265 -1.627 1.00 0.00 N ATOM 469 CA ASP A 32 7.453 -5.669 -1.402 1.00 0.00 C ATOM 470 C ASP A 32 6.116 -5.807 -0.681 1.00 0.00 C ATOM 471 O ASP A 32 5.590 -6.911 -0.533 1.00 0.00 O ATOM 472 CB ASP A 32 8.558 -6.346 -0.591 1.00 0.00 C ATOM 473 CG ASP A 32 8.367 -7.847 -0.492 1.00 0.00 C ATOM 474 OD1 ASP A 32 7.449 -8.373 -1.158 1.00 0.00 O ATOM 475 OD2 ASP A 32 9.134 -8.495 0.250 1.00 0.00 O ATOM 0 H ASP A 32 7.741 -3.684 -0.790 1.00 0.00 H new ATOM 0 HA ASP A 32 7.373 -6.159 -2.372 1.00 0.00 H new ATOM 0 HB2 ASP A 32 9.523 -6.135 -1.051 1.00 0.00 H new ATOM 0 HB3 ASP A 32 8.583 -5.919 0.412 1.00 0.00 H new ATOM 480 N CYS A 33 5.573 -4.681 -0.231 1.00 0.00 N ATOM 481 CA CYS A 33 4.298 -4.677 0.477 1.00 0.00 C ATOM 482 C CYS A 33 3.186 -4.123 -0.410 1.00 0.00 C ATOM 483 O CYS A 33 2.080 -3.855 0.060 1.00 0.00 O ATOM 484 CB CYS A 33 4.406 -3.845 1.757 1.00 0.00 C ATOM 485 SG CYS A 33 5.343 -4.656 3.093 1.00 0.00 S ATOM 0 H CYS A 33 5.996 -3.760 -0.344 1.00 0.00 H new ATOM 0 HA CYS A 33 4.052 -5.706 0.739 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.881 -2.893 1.520 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.402 -3.619 2.117 1.00 0.00 H new ATOM 0 HG CYS A 33 6.617 -4.519 2.874 1.00 0.00 H new ATOM 490 N ARG A 34 3.488 -3.956 -1.693 1.00 0.00 N ATOM 491 CA ARG A 34 2.514 -3.435 -2.646 1.00 0.00 C ATOM 492 C ARG A 34 1.966 -4.551 -3.529 1.00 0.00 C ATOM 493 O ARG A 34 2.693 -5.468 -3.911 1.00 0.00 O ATOM 494 CB ARG A 34 3.151 -2.349 -3.515 1.00 0.00 C ATOM 495 CG ARG A 34 4.362 -1.690 -2.876 1.00 0.00 C ATOM 496 CD ARG A 34 5.142 -0.860 -3.885 1.00 0.00 C ATOM 497 NE ARG A 34 5.887 -1.696 -4.821 1.00 0.00 N ATOM 498 CZ ARG A 34 6.449 -1.234 -5.933 1.00 0.00 C ATOM 499 NH1 ARG A 34 6.349 0.051 -6.246 1.00 0.00 N ATOM 500 NH2 ARG A 34 7.112 -2.057 -6.734 1.00 0.00 N ATOM 0 H ARG A 34 4.399 -4.174 -2.097 1.00 0.00 H new ATOM 0 HA ARG A 34 1.687 -3.003 -2.083 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.447 -2.786 -4.469 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.405 -1.585 -3.732 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.039 -1.054 -2.052 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.013 -2.455 -2.452 1.00 0.00 H new ATOM 0 HD2 ARG A 34 4.454 -0.221 -4.438 1.00 0.00 H new ATOM 0 HD3 ARG A 34 5.833 -0.203 -3.357 1.00 0.00 H new ATOM 0 HE ARG A 34 5.981 -2.689 -4.610 1.00 0.00 H new ATOM 0 HH11 ARG A 34 5.840 0.687 -5.633 1.00 0.00 H new ATOM 0 HH12 ARG A 34 6.781 0.403 -7.100 1.00 0.00 H new ATOM 0 HH21 ARG A 34 7.191 -3.046 -6.497 1.00 0.00 H new ATOM 0 HH22 ARG A 34 7.543 -1.701 -7.587 1.00 0.00 H new ATOM 514 N ILE A 35 0.678 -4.468 -3.848 1.00 0.00 N ATOM 515 CA ILE A 35 0.033 -5.471 -4.686 1.00 0.00 C ATOM 516 C ILE A 35 -0.404 -4.874 -6.020 1.00 0.00 C ATOM 517 O ILE A 35 -1.368 -4.109 -6.082 1.00 0.00 O ATOM 518 CB ILE A 35 -1.193 -6.086 -3.986 1.00 0.00 C ATOM 519 CG1 ILE A 35 -0.747 -7.098 -2.927 1.00 0.00 C ATOM 520 CG2 ILE A 35 -2.109 -6.746 -5.004 1.00 0.00 C ATOM 521 CD1 ILE A 35 0.076 -6.487 -1.816 1.00 0.00 C ATOM 0 H ILE A 35 0.061 -3.717 -3.539 1.00 0.00 H new ATOM 0 HA ILE A 35 0.770 -6.254 -4.864 1.00 0.00 H new ATOM 0 HB ILE A 35 -1.748 -5.289 -3.491 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -1.628 -7.573 -2.496 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.165 -7.884 -3.409 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -2.971 -7.176 -4.493 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -2.448 -6.002 -5.725 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.566 -7.534 -5.525 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.357 -7.262 -1.103 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.976 -6.037 -2.235 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.510 -5.721 -1.308 1.00 0.00 H new ATOM 533 N GLN A 36 0.307 -5.230 -7.083 1.00 0.00 N ATOM 534 CA GLN A 36 -0.008 -4.730 -8.416 1.00 0.00 C ATOM 535 C GLN A 36 -1.493 -4.895 -8.722 1.00 0.00 C ATOM 536 O GLN A 36 -2.013 -6.011 -8.729 1.00 0.00 O ATOM 537 CB GLN A 36 0.827 -5.461 -9.469 1.00 0.00 C ATOM 538 CG GLN A 36 2.202 -4.852 -9.685 1.00 0.00 C ATOM 539 CD GLN A 36 2.146 -3.360 -9.947 1.00 0.00 C ATOM 540 OE1 GLN A 36 1.998 -2.923 -11.089 1.00 0.00 O ATOM 541 NE2 GLN A 36 2.266 -2.568 -8.889 1.00 0.00 N ATOM 0 H GLN A 36 1.106 -5.863 -7.048 1.00 0.00 H new ATOM 0 HA GLN A 36 0.234 -3.668 -8.445 1.00 0.00 H new ATOM 0 HB2 GLN A 36 0.943 -6.503 -9.170 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.286 -5.460 -10.415 1.00 0.00 H new ATOM 0 HG2 GLN A 36 2.820 -5.040 -8.807 1.00 0.00 H new ATOM 0 HG3 GLN A 36 2.686 -5.347 -10.527 1.00 0.00 H new ATOM 0 HE21 GLN A 36 2.387 -2.972 -7.960 1.00 0.00 H new ATOM 0 HE22 GLN A 36 2.237 -1.555 -9.004 1.00 0.00 H new ATOM 550 N GLU A 37 -2.169 -3.779 -8.973 1.00 0.00 N ATOM 551 CA GLU A 37 -3.595 -3.802 -9.278 1.00 0.00 C ATOM 552 C GLU A 37 -3.831 -3.688 -10.781 1.00 0.00 C ATOM 553 O GLU A 37 -2.916 -3.374 -11.542 1.00 0.00 O ATOM 554 CB GLU A 37 -4.314 -2.664 -8.549 1.00 0.00 C ATOM 555 CG GLU A 37 -4.267 -2.785 -7.036 1.00 0.00 C ATOM 556 CD GLU A 37 -5.200 -3.858 -6.507 1.00 0.00 C ATOM 557 OE1 GLU A 37 -6.355 -3.524 -6.168 1.00 0.00 O ATOM 558 OE2 GLU A 37 -4.776 -5.029 -6.432 1.00 0.00 O ATOM 0 H GLU A 37 -1.753 -2.848 -8.971 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.999 -4.755 -8.935 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.866 -1.715 -8.843 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -5.355 -2.638 -8.871 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.247 -3.010 -6.725 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -4.532 -1.826 -6.590 1.00 0.00 H new ATOM 565 N SER A 38 -5.066 -3.947 -11.201 1.00 0.00 N ATOM 566 CA SER A 38 -5.423 -3.877 -12.613 1.00 0.00 C ATOM 567 C SER A 38 -5.965 -2.497 -12.970 1.00 0.00 C ATOM 568 O SER A 38 -6.482 -2.285 -14.065 1.00 0.00 O ATOM 569 CB SER A 38 -6.462 -4.948 -12.951 1.00 0.00 C ATOM 570 OG SER A 38 -5.915 -6.249 -12.820 1.00 0.00 O ATOM 0 H SER A 38 -5.835 -4.207 -10.584 1.00 0.00 H new ATOM 0 HA SER A 38 -4.522 -4.056 -13.199 1.00 0.00 H new ATOM 0 HB2 SER A 38 -7.324 -4.844 -12.291 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.821 -4.802 -13.970 1.00 0.00 H new ATOM 0 HG SER A 38 -6.599 -6.915 -13.040 1.00 0.00 H new ATOM 576 N ASN A 39 -5.842 -1.560 -12.035 1.00 0.00 N ATOM 577 CA ASN A 39 -6.320 -0.199 -12.249 1.00 0.00 C ATOM 578 C ASN A 39 -5.173 0.722 -12.653 1.00 0.00 C ATOM 579 O ASN A 39 -5.368 1.920 -12.859 1.00 0.00 O ATOM 580 CB ASN A 39 -6.994 0.332 -10.982 1.00 0.00 C ATOM 581 CG ASN A 39 -8.333 0.983 -11.269 1.00 0.00 C ATOM 582 OD1 ASN A 39 -9.083 0.531 -12.136 1.00 0.00 O ATOM 583 ND2 ASN A 39 -8.641 2.049 -10.541 1.00 0.00 N ATOM 0 H ASN A 39 -5.415 -1.719 -11.122 1.00 0.00 H new ATOM 0 HA ASN A 39 -7.049 -0.219 -13.059 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -7.135 -0.488 -10.278 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -6.337 1.056 -10.500 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -9.529 2.528 -10.689 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -7.990 2.389 -9.834 1.00 0.00 H new ATOM 590 N GLY A 40 -3.976 0.155 -12.763 1.00 0.00 N ATOM 591 CA GLY A 40 -2.815 0.940 -13.144 1.00 0.00 C ATOM 592 C GLY A 40 -1.997 1.381 -11.945 1.00 0.00 C ATOM 593 O GLY A 40 -0.852 1.810 -12.090 1.00 0.00 O ATOM 0 H GLY A 40 -3.789 -0.834 -12.595 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.186 0.353 -13.813 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -3.141 1.818 -13.701 1.00 0.00 H new ATOM 597 N THR A 41 -2.586 1.279 -10.758 1.00 0.00 N ATOM 598 CA THR A 41 -1.907 1.674 -9.531 1.00 0.00 C ATOM 599 C THR A 41 -1.591 0.461 -8.663 1.00 0.00 C ATOM 600 O THR A 41 -1.510 -0.663 -9.157 1.00 0.00 O ATOM 601 CB THR A 41 -2.752 2.669 -8.715 1.00 0.00 C ATOM 602 OG1 THR A 41 -1.923 3.358 -7.772 1.00 0.00 O ATOM 603 CG2 THR A 41 -3.874 1.950 -7.981 1.00 0.00 C ATOM 0 H THR A 41 -3.533 0.926 -10.621 1.00 0.00 H new ATOM 0 HA THR A 41 -0.977 2.158 -9.827 1.00 0.00 H new ATOM 0 HB THR A 41 -3.193 3.389 -9.405 1.00 0.00 H new ATOM 0 HG1 THR A 41 -2.468 3.990 -7.258 1.00 0.00 H new ATOM 0 HG21 THR A 41 -4.458 2.673 -7.411 1.00 0.00 H new ATOM 0 HG22 THR A 41 -4.520 1.451 -8.703 1.00 0.00 H new ATOM 0 HG23 THR A 41 -3.449 1.211 -7.302 1.00 0.00 H new ATOM 611 N TRP A 42 -1.416 0.696 -7.368 1.00 0.00 N ATOM 612 CA TRP A 42 -1.109 -0.378 -6.430 1.00 0.00 C ATOM 613 C TRP A 42 -1.639 -0.053 -5.038 1.00 0.00 C ATOM 614 O TRP A 42 -1.791 1.115 -4.679 1.00 0.00 O ATOM 615 CB TRP A 42 0.400 -0.619 -6.373 1.00 0.00 C ATOM 616 CG TRP A 42 1.181 0.600 -5.983 1.00 0.00 C ATOM 617 CD1 TRP A 42 1.883 1.425 -6.814 1.00 0.00 C ATOM 618 CD2 TRP A 42 1.341 1.128 -4.661 1.00 0.00 C ATOM 619 NE1 TRP A 42 2.469 2.435 -6.090 1.00 0.00 N ATOM 620 CE2 TRP A 42 2.151 2.275 -4.767 1.00 0.00 C ATOM 621 CE3 TRP A 42 0.876 0.745 -3.400 1.00 0.00 C ATOM 622 CZ2 TRP A 42 2.506 3.040 -3.658 1.00 0.00 C ATOM 623 CZ3 TRP A 42 1.231 1.504 -2.301 1.00 0.00 C ATOM 624 CH2 TRP A 42 2.038 2.641 -2.436 1.00 0.00 C ATOM 0 H TRP A 42 -1.481 1.621 -6.943 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.600 -1.285 -6.782 1.00 0.00 H new ATOM 0 HB2 TRP A 42 0.607 -1.418 -5.661 1.00 0.00 H new ATOM 0 HB3 TRP A 42 0.743 -0.965 -7.348 1.00 0.00 H new ATOM 0 HD1 TRP A 42 1.966 1.302 -7.884 1.00 0.00 H new ATOM 0 HE1 TRP A 42 3.047 3.182 -6.475 1.00 0.00 H new ATOM 0 HE3 TRP A 42 0.251 -0.128 -3.286 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 3.128 3.917 -3.759 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 0.880 1.216 -1.321 1.00 0.00 H new ATOM 0 HH2 TRP A 42 2.296 3.214 -1.558 1.00 0.00 H new ATOM 635 N ARG A 43 -1.916 -1.093 -4.258 1.00 0.00 N ATOM 636 CA ARG A 43 -2.429 -0.916 -2.905 1.00 0.00 C ATOM 637 C ARG A 43 -1.772 -1.901 -1.941 1.00 0.00 C ATOM 638 O ARG A 43 -1.692 -3.097 -2.219 1.00 0.00 O ATOM 639 CB ARG A 43 -3.948 -1.102 -2.883 1.00 0.00 C ATOM 640 CG ARG A 43 -4.712 0.053 -3.510 1.00 0.00 C ATOM 641 CD ARG A 43 -5.749 0.619 -2.554 1.00 0.00 C ATOM 642 NE ARG A 43 -7.015 -0.106 -2.628 1.00 0.00 N ATOM 643 CZ ARG A 43 -7.945 -0.059 -1.681 1.00 0.00 C ATOM 644 NH1 ARG A 43 -7.753 0.676 -0.593 1.00 0.00 N ATOM 645 NH2 ARG A 43 -9.072 -0.746 -1.820 1.00 0.00 N ATOM 0 H ARG A 43 -1.794 -2.066 -4.540 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.189 0.097 -2.583 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -4.201 -2.022 -3.410 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.276 -1.225 -1.851 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -4.014 0.839 -3.798 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -5.203 -0.287 -4.422 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -5.365 0.575 -1.535 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -5.919 1.671 -2.785 1.00 0.00 H new ATOM 0 HE ARG A 43 -7.195 -0.680 -3.452 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -6.889 1.207 -0.482 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -8.469 0.710 0.132 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -9.225 -1.311 -2.655 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -9.785 -0.709 -1.092 1.00 0.00 H new ATOM 659 N CYS A 44 -1.303 -1.388 -0.809 1.00 0.00 N ATOM 660 CA CYS A 44 -0.652 -2.220 0.196 1.00 0.00 C ATOM 661 C CYS A 44 -1.371 -3.557 0.344 1.00 0.00 C ATOM 662 O CYS A 44 -2.530 -3.698 -0.047 1.00 0.00 O ATOM 663 CB CYS A 44 -0.616 -1.496 1.543 1.00 0.00 C ATOM 664 SG CYS A 44 -2.202 -1.511 2.438 1.00 0.00 S ATOM 0 H CYS A 44 -1.362 -0.400 -0.564 1.00 0.00 H new ATOM 0 HA CYS A 44 0.369 -2.411 -0.133 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.147 -1.956 2.170 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.313 -0.462 1.379 1.00 0.00 H new ATOM 0 HG CYS A 44 -2.447 -0.324 2.907 1.00 0.00 H new ATOM 669 N LYS A 45 -0.676 -4.537 0.911 1.00 0.00 N ATOM 670 CA LYS A 45 -1.247 -5.864 1.112 1.00 0.00 C ATOM 671 C LYS A 45 -2.466 -5.798 2.028 1.00 0.00 C ATOM 672 O LYS A 45 -3.312 -6.691 2.016 1.00 0.00 O ATOM 673 CB LYS A 45 -0.199 -6.808 1.707 1.00 0.00 C ATOM 674 CG LYS A 45 1.228 -6.441 1.340 1.00 0.00 C ATOM 675 CD LYS A 45 2.134 -7.661 1.336 1.00 0.00 C ATOM 676 CE LYS A 45 2.066 -8.400 0.009 1.00 0.00 C ATOM 677 NZ LYS A 45 2.941 -9.606 0.000 1.00 0.00 N ATOM 0 H LYS A 45 0.284 -4.437 1.240 1.00 0.00 H new ATOM 0 HA LYS A 45 -1.563 -6.247 0.142 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -0.297 -6.809 2.793 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.403 -7.824 1.368 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.243 -5.973 0.356 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.609 -5.706 2.049 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.161 -7.353 1.530 1.00 0.00 H new ATOM 0 HD3 LYS A 45 1.844 -8.333 2.144 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.036 -8.697 -0.189 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.364 -7.729 -0.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.867 -10.082 -0.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.928 -9.320 0.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.640 -10.259 0.752 1.00 0.00 H new ATOM 691 N VAL A 46 -2.548 -4.734 2.821 1.00 0.00 N ATOM 692 CA VAL A 46 -3.664 -4.549 3.740 1.00 0.00 C ATOM 693 C VAL A 46 -4.899 -4.034 3.010 1.00 0.00 C ATOM 694 O VAL A 46 -6.028 -4.223 3.465 1.00 0.00 O ATOM 695 CB VAL A 46 -3.304 -3.569 4.872 1.00 0.00 C ATOM 696 CG1 VAL A 46 -4.114 -3.874 6.121 1.00 0.00 C ATOM 697 CG2 VAL A 46 -1.812 -3.622 5.167 1.00 0.00 C ATOM 0 H VAL A 46 -1.854 -3.987 2.845 1.00 0.00 H new ATOM 0 HA VAL A 46 -3.882 -5.526 4.172 1.00 0.00 H new ATOM 0 HB VAL A 46 -3.552 -2.559 4.547 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -3.845 -3.171 6.910 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.177 -3.780 5.897 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -3.902 -4.890 6.453 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -1.575 -2.923 5.969 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -1.537 -4.632 5.472 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.254 -3.349 4.271 1.00 0.00 H new ATOM 707 N CYS A 47 -4.678 -3.382 1.873 1.00 0.00 N ATOM 708 CA CYS A 47 -5.773 -2.838 1.077 1.00 0.00 C ATOM 709 C CYS A 47 -6.134 -3.782 -0.067 1.00 0.00 C ATOM 710 O CYS A 47 -7.290 -4.178 -0.215 1.00 0.00 O ATOM 711 CB CYS A 47 -5.392 -1.465 0.520 1.00 0.00 C ATOM 712 SG CYS A 47 -5.420 -0.128 1.756 1.00 0.00 S ATOM 0 H CYS A 47 -3.750 -3.217 1.482 1.00 0.00 H new ATOM 0 HA CYS A 47 -6.643 -2.731 1.725 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -4.393 -1.525 0.087 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -6.076 -1.211 -0.290 1.00 0.00 H new ATOM 0 HG CYS A 47 -4.319 -0.152 2.446 1.00 0.00 H new ATOM 717 N ALA A 48 -5.139 -4.136 -0.872 1.00 0.00 N ATOM 718 CA ALA A 48 -5.351 -5.033 -2.000 1.00 0.00 C ATOM 719 C ALA A 48 -5.792 -6.414 -1.527 1.00 0.00 C ATOM 720 O ALA A 48 -6.285 -7.224 -2.314 1.00 0.00 O ATOM 721 CB ALA A 48 -4.083 -5.140 -2.836 1.00 0.00 C ATOM 0 H ALA A 48 -4.177 -3.815 -0.764 1.00 0.00 H new ATOM 0 HA ALA A 48 -6.147 -4.617 -2.618 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.256 -5.814 -3.675 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.811 -4.154 -3.212 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -3.273 -5.529 -2.220 1.00 0.00 H new ATOM 727 N LYS A 49 -5.611 -6.679 -0.238 1.00 0.00 N ATOM 728 CA LYS A 49 -5.991 -7.962 0.341 1.00 0.00 C ATOM 729 C LYS A 49 -7.242 -8.515 -0.335 1.00 0.00 C ATOM 730 O LYS A 49 -7.199 -9.564 -0.977 1.00 0.00 O ATOM 731 CB LYS A 49 -6.235 -7.815 1.845 1.00 0.00 C ATOM 732 CG LYS A 49 -6.292 -9.141 2.584 1.00 0.00 C ATOM 733 CD LYS A 49 -4.922 -9.558 3.089 1.00 0.00 C ATOM 734 CE LYS A 49 -4.916 -11.008 3.551 1.00 0.00 C ATOM 735 NZ LYS A 49 -4.167 -11.180 4.826 1.00 0.00 N ATOM 0 H LYS A 49 -5.203 -6.021 0.426 1.00 0.00 H new ATOM 0 HA LYS A 49 -5.171 -8.662 0.179 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -5.442 -7.203 2.275 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -7.172 -7.280 2.002 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -6.981 -9.061 3.424 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -6.686 -9.911 1.921 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -4.185 -9.424 2.297 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -4.625 -8.911 3.914 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -5.942 -11.351 3.683 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -4.468 -11.633 2.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -4.186 -12.181 5.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -3.181 -10.876 4.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -4.610 -10.603 5.569 1.00 0.00 H new