USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 355 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 12 CYS SG : rot 149:sc= 0.922 USER MOD Set 1.2: A 15 CYS SG : rot -52:sc= 0.487 USER MOD Set 1.3: A 32 HIS : no HD1:sc= -1.6 X(o=-0.082,f=-0.48) USER MOD Set 1.4: A 35 CYS SG : rot 123:sc= 0.106 USER MOD Set 2.1: A 24 CYS SG : rot 142:sc= 2.14 USER MOD Set 2.2: A 26 THR OG1 : rot 75:sc= 1.3 USER MOD Set 2.3: A 27 CYS SG : rot -52:sc= 1.21 USER MOD Set 2.4: A 50 CYS SG : rot -136:sc= 1.3 USER MOD Set 2.5: A 53 CYS SG : rot 86:sc= 0.361 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc=-0.00911 K(o=-0.0091,f=-1) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 15:sc= -0.74 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=-0.052) USER MOD ----------------------------------------------------------------- ATOM 83 N GLU A 9 -6.271 0.680 5.714 1.00 0.00 N ATOM 84 CA GLU A 9 -6.607 2.040 5.309 1.00 0.00 C ATOM 85 C GLU A 9 -7.598 2.034 4.149 1.00 0.00 C ATOM 86 O GLU A 9 -8.116 0.985 3.767 1.00 0.00 O ATOM 87 CB GLU A 9 -5.342 2.804 4.910 1.00 0.00 C ATOM 88 CG GLU A 9 -4.187 2.617 5.879 1.00 0.00 C ATOM 89 CD GLU A 9 -2.911 3.282 5.400 1.00 0.00 C ATOM 90 OE1 GLU A 9 -3.000 4.211 4.571 1.00 0.00 O ATOM 91 OE2 GLU A 9 -1.822 2.872 5.856 1.00 0.00 O ATOM 0 HA GLU A 9 -7.072 2.540 6.158 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.029 2.479 3.918 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -5.577 3.866 4.838 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -4.463 3.026 6.851 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -4.006 1.552 6.021 1.00 0.00 H new ATOM 98 N ASP A 10 -7.857 3.213 3.594 1.00 0.00 N ATOM 99 CA ASP A 10 -8.786 3.344 2.477 1.00 0.00 C ATOM 100 C ASP A 10 -8.299 4.398 1.487 1.00 0.00 C ATOM 101 O ASP A 10 -9.093 4.997 0.762 1.00 0.00 O ATOM 102 CB ASP A 10 -10.180 3.711 2.986 1.00 0.00 C ATOM 103 CG ASP A 10 -11.264 2.838 2.385 1.00 0.00 C ATOM 104 OD1 ASP A 10 -11.484 1.724 2.904 1.00 0.00 O ATOM 105 OD2 ASP A 10 -11.892 3.268 1.395 1.00 0.00 O ATOM 0 H ASP A 10 -7.437 4.091 3.899 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.836 2.384 1.963 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.203 3.618 4.072 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.386 4.755 2.751 1.00 0.00 H new ATOM 110 N PHE A 11 -6.989 4.619 1.463 1.00 0.00 N ATOM 111 CA PHE A 11 -6.396 5.602 0.563 1.00 0.00 C ATOM 112 C PHE A 11 -5.013 5.152 0.101 1.00 0.00 C ATOM 113 O PHE A 11 -4.228 4.616 0.884 1.00 0.00 O ATOM 114 CB PHE A 11 -6.297 6.964 1.255 1.00 0.00 C ATOM 115 CG PHE A 11 -7.558 7.369 1.963 1.00 0.00 C ATOM 116 CD1 PHE A 11 -8.634 7.877 1.254 1.00 0.00 C ATOM 117 CD2 PHE A 11 -7.667 7.241 3.339 1.00 0.00 C ATOM 118 CE1 PHE A 11 -9.795 8.252 1.904 1.00 0.00 C ATOM 119 CE2 PHE A 11 -8.826 7.614 3.994 1.00 0.00 C ATOM 120 CZ PHE A 11 -9.892 8.119 3.275 1.00 0.00 C ATOM 0 H PHE A 11 -6.318 4.131 2.056 1.00 0.00 H new ATOM 0 HA PHE A 11 -7.040 5.692 -0.312 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -5.478 6.939 1.974 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -6.047 7.722 0.513 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -8.565 7.981 0.181 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.837 6.845 3.906 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -10.626 8.649 1.340 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -8.898 7.511 5.067 1.00 0.00 H new ATOM 0 HZ PHE A 11 -10.799 8.409 3.784 1.00 0.00 H new ATOM 130 N CYS A 12 -4.722 5.374 -1.176 1.00 0.00 N ATOM 131 CA CYS A 12 -3.435 4.991 -1.745 1.00 0.00 C ATOM 132 C CYS A 12 -2.285 5.542 -0.907 1.00 0.00 C ATOM 133 O CYS A 12 -2.329 6.682 -0.447 1.00 0.00 O ATOM 134 CB CYS A 12 -3.320 5.496 -3.185 1.00 0.00 C ATOM 135 SG CYS A 12 -1.841 4.901 -4.065 1.00 0.00 S ATOM 0 H CYS A 12 -5.360 5.817 -1.837 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.374 3.903 -1.743 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.207 5.189 -3.739 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.311 6.586 -3.177 1.00 0.00 H new ATOM 0 HG CYS A 12 -2.107 4.785 -5.332 1.00 0.00 H new ATOM 140 N SER A 13 -1.256 4.722 -0.714 1.00 0.00 N ATOM 141 CA SER A 13 -0.095 5.125 0.071 1.00 0.00 C ATOM 142 C SER A 13 1.012 5.660 -0.832 1.00 0.00 C ATOM 143 O SER A 13 2.196 5.432 -0.583 1.00 0.00 O ATOM 144 CB SER A 13 0.426 3.945 0.893 1.00 0.00 C ATOM 145 OG SER A 13 0.719 4.338 2.222 1.00 0.00 O ATOM 0 H SER A 13 -1.203 3.775 -1.090 1.00 0.00 H new ATOM 0 HA SER A 13 -0.404 5.921 0.748 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.317 3.148 0.902 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.323 3.539 0.425 1.00 0.00 H new ATOM 0 HG SER A 13 1.049 3.565 2.727 1.00 0.00 H new ATOM 151 N VAL A 14 0.618 6.372 -1.883 1.00 0.00 N ATOM 152 CA VAL A 14 1.576 6.941 -2.824 1.00 0.00 C ATOM 153 C VAL A 14 1.070 8.261 -3.393 1.00 0.00 C ATOM 154 O VAL A 14 1.812 9.240 -3.475 1.00 0.00 O ATOM 155 CB VAL A 14 1.866 5.971 -3.985 1.00 0.00 C ATOM 156 CG1 VAL A 14 2.903 6.561 -4.928 1.00 0.00 C ATOM 157 CG2 VAL A 14 2.326 4.623 -3.450 1.00 0.00 C ATOM 0 H VAL A 14 -0.358 6.569 -2.104 1.00 0.00 H new ATOM 0 HA VAL A 14 2.498 7.118 -2.269 1.00 0.00 H new ATOM 0 HB VAL A 14 0.944 5.819 -4.547 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.095 5.861 -5.742 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.530 7.500 -5.337 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.828 6.745 -4.382 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.526 3.950 -4.284 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.235 4.755 -2.864 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.546 4.197 -2.819 1.00 0.00 H new ATOM 167 N CYS A 15 -0.199 8.281 -3.787 1.00 0.00 N ATOM 168 CA CYS A 15 -0.807 9.481 -4.350 1.00 0.00 C ATOM 169 C CYS A 15 -1.936 9.989 -3.457 1.00 0.00 C ATOM 170 O CYS A 15 -2.260 11.176 -3.464 1.00 0.00 O ATOM 171 CB CYS A 15 -1.343 9.196 -5.754 1.00 0.00 C ATOM 172 SG CYS A 15 -2.663 7.942 -5.806 1.00 0.00 S ATOM 0 H CYS A 15 -0.827 7.479 -3.727 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.039 10.252 -4.411 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.721 10.124 -6.182 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.518 8.866 -6.386 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.273 6.875 -5.175 1.00 0.00 H new ATOM 177 N ARG A 16 -2.530 9.081 -2.689 1.00 0.00 N ATOM 178 CA ARG A 16 -3.622 9.436 -1.791 1.00 0.00 C ATOM 179 C ARG A 16 -4.827 9.945 -2.576 1.00 0.00 C ATOM 180 O ARG A 16 -5.009 11.151 -2.743 1.00 0.00 O ATOM 181 CB ARG A 16 -3.164 10.501 -0.792 1.00 0.00 C ATOM 182 CG ARG A 16 -1.830 10.186 -0.136 1.00 0.00 C ATOM 183 CD ARG A 16 -0.773 11.218 -0.499 1.00 0.00 C ATOM 184 NE ARG A 16 0.458 11.032 0.264 1.00 0.00 N ATOM 185 CZ ARG A 16 0.609 11.426 1.524 1.00 0.00 C ATOM 186 NH1 ARG A 16 -0.389 12.024 2.159 1.00 0.00 N ATOM 187 NH2 ARG A 16 1.760 11.221 2.151 1.00 0.00 N ATOM 0 H ARG A 16 -2.273 8.094 -2.671 1.00 0.00 H new ATOM 0 HA ARG A 16 -3.917 8.539 -1.246 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -3.090 11.460 -1.305 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.923 10.611 -0.018 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.954 10.156 0.947 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.495 9.196 -0.446 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.553 11.152 -1.564 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.165 12.218 -0.316 1.00 0.00 H new ATOM 0 HE ARG A 16 1.245 10.574 -0.196 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -1.276 12.183 1.680 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -0.270 12.325 3.126 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.530 10.761 1.666 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.875 11.524 3.118 1.00 0.00 H new ATOM 201 N LYS A 17 -5.648 9.018 -3.058 1.00 0.00 N ATOM 202 CA LYS A 17 -6.836 9.371 -3.825 1.00 0.00 C ATOM 203 C LYS A 17 -7.998 8.442 -3.486 1.00 0.00 C ATOM 204 O LYS A 17 -7.859 7.529 -2.673 1.00 0.00 O ATOM 205 CB LYS A 17 -6.538 9.306 -5.325 1.00 0.00 C ATOM 206 CG LYS A 17 -5.322 10.117 -5.739 1.00 0.00 C ATOM 207 CD LYS A 17 -5.612 11.608 -5.716 1.00 0.00 C ATOM 208 CE LYS A 17 -5.297 12.258 -7.054 1.00 0.00 C ATOM 209 NZ LYS A 17 -6.215 13.393 -7.349 1.00 0.00 N ATOM 0 H LYS A 17 -5.512 8.015 -2.931 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.119 10.390 -3.561 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.385 8.266 -5.612 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -7.408 9.664 -5.876 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.491 9.897 -5.069 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.010 9.821 -6.741 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.661 11.772 -5.469 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.022 12.082 -4.932 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.267 12.615 -7.051 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.374 11.514 -7.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.968 13.809 -8.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.196 13.048 -7.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.124 14.115 -6.606 1.00 0.00 H new ATOM 223 N SER A 18 -9.144 8.681 -4.117 1.00 0.00 N ATOM 224 CA SER A 18 -10.330 7.867 -3.880 1.00 0.00 C ATOM 225 C SER A 18 -10.556 6.889 -5.029 1.00 0.00 C ATOM 226 O SER A 18 -10.111 7.119 -6.152 1.00 0.00 O ATOM 227 CB SER A 18 -11.561 8.760 -3.707 1.00 0.00 C ATOM 228 OG SER A 18 -12.011 9.255 -4.956 1.00 0.00 O ATOM 0 H SER A 18 -9.276 9.431 -4.796 1.00 0.00 H new ATOM 0 HA SER A 18 -10.172 7.296 -2.965 1.00 0.00 H new ATOM 0 HB2 SER A 18 -12.360 8.195 -3.227 1.00 0.00 H new ATOM 0 HB3 SER A 18 -11.320 9.594 -3.047 1.00 0.00 H new ATOM 0 HG SER A 18 -12.799 9.821 -4.819 1.00 0.00 H new ATOM 234 N GLY A 19 -11.250 5.793 -4.737 1.00 0.00 N ATOM 235 CA GLY A 19 -11.523 4.795 -5.755 1.00 0.00 C ATOM 236 C GLY A 19 -11.253 3.384 -5.270 1.00 0.00 C ATOM 237 O GLY A 19 -11.451 3.077 -4.095 1.00 0.00 O ATOM 0 H GLY A 19 -11.628 5.579 -3.814 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -12.564 4.875 -6.068 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.909 4.998 -6.633 1.00 0.00 H new ATOM 241 N GLN A 20 -10.800 2.525 -6.177 1.00 0.00 N ATOM 242 CA GLN A 20 -10.505 1.138 -5.835 1.00 0.00 C ATOM 243 C GLN A 20 -9.046 0.978 -5.422 1.00 0.00 C ATOM 244 O GLN A 20 -8.139 1.445 -6.113 1.00 0.00 O ATOM 245 CB GLN A 20 -10.816 0.221 -7.019 1.00 0.00 C ATOM 246 CG GLN A 20 -12.304 0.028 -7.265 1.00 0.00 C ATOM 247 CD GLN A 20 -12.598 -0.562 -8.630 1.00 0.00 C ATOM 248 OE1 GLN A 20 -11.685 -0.928 -9.371 1.00 0.00 O ATOM 249 NE2 GLN A 20 -13.878 -0.656 -8.971 1.00 0.00 N ATOM 0 H GLN A 20 -10.629 2.764 -7.154 1.00 0.00 H new ATOM 0 HA GLN A 20 -11.135 0.856 -4.992 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -10.358 0.634 -7.918 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.356 -0.752 -6.845 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -12.714 -0.626 -6.495 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -12.811 0.988 -7.171 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -14.602 -0.340 -8.326 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -14.137 -1.044 -9.878 1.00 0.00 H new ATOM 258 N LEU A 21 -8.825 0.316 -4.292 1.00 0.00 N ATOM 259 CA LEU A 21 -7.475 0.095 -3.786 1.00 0.00 C ATOM 260 C LEU A 21 -7.255 -1.376 -3.447 1.00 0.00 C ATOM 261 O LEU A 21 -8.192 -2.086 -3.077 1.00 0.00 O ATOM 262 CB LEU A 21 -7.224 0.959 -2.549 1.00 0.00 C ATOM 263 CG LEU A 21 -6.479 2.273 -2.787 1.00 0.00 C ATOM 264 CD1 LEU A 21 -6.896 3.316 -1.763 1.00 0.00 C ATOM 265 CD2 LEU A 21 -4.975 2.049 -2.741 1.00 0.00 C ATOM 0 H LEU A 21 -9.563 -0.077 -3.709 1.00 0.00 H new ATOM 0 HA LEU A 21 -6.770 0.378 -4.567 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -8.185 1.188 -2.089 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.658 0.369 -1.828 1.00 0.00 H new ATOM 0 HG LEU A 21 -6.741 2.642 -3.778 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.355 4.244 -1.948 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.968 3.498 -1.844 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.664 2.955 -0.761 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.461 2.995 -2.912 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.695 1.656 -1.764 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.690 1.336 -3.514 1.00 0.00 H new ATOM 277 N LEU A 22 -6.012 -1.827 -3.571 1.00 0.00 N ATOM 278 CA LEU A 22 -5.668 -3.213 -3.275 1.00 0.00 C ATOM 279 C LEU A 22 -5.338 -3.389 -1.796 1.00 0.00 C ATOM 280 O LEU A 22 -4.916 -2.445 -1.128 1.00 0.00 O ATOM 281 CB LEU A 22 -4.480 -3.658 -4.130 1.00 0.00 C ATOM 282 CG LEU A 22 -4.398 -5.154 -4.439 1.00 0.00 C ATOM 283 CD1 LEU A 22 -5.628 -5.608 -5.210 1.00 0.00 C ATOM 284 CD2 LEU A 22 -3.131 -5.469 -5.220 1.00 0.00 C ATOM 0 H LEU A 22 -5.225 -1.253 -3.875 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.532 -3.834 -3.512 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.513 -3.114 -5.074 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.562 -3.361 -3.623 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.364 -5.699 -3.495 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.552 -6.675 -5.421 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -6.521 -5.419 -4.615 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.694 -5.057 -6.148 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.090 -6.538 -5.431 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.134 -4.914 -6.158 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.260 -5.181 -4.631 1.00 0.00 H new ATOM 296 N MET A 23 -5.532 -4.603 -1.292 1.00 0.00 N ATOM 297 CA MET A 23 -5.252 -4.902 0.108 1.00 0.00 C ATOM 298 C MET A 23 -4.198 -5.999 0.229 1.00 0.00 C ATOM 299 O MET A 23 -4.145 -6.916 -0.591 1.00 0.00 O ATOM 300 CB MET A 23 -6.534 -5.329 0.826 1.00 0.00 C ATOM 301 CG MET A 23 -7.669 -4.327 0.690 1.00 0.00 C ATOM 302 SD MET A 23 -9.019 -4.647 1.842 1.00 0.00 S ATOM 303 CE MET A 23 -9.578 -2.979 2.180 1.00 0.00 C ATOM 0 H MET A 23 -5.882 -5.395 -1.831 1.00 0.00 H new ATOM 0 HA MET A 23 -4.865 -3.997 0.577 1.00 0.00 H new ATOM 0 HB2 MET A 23 -6.860 -6.291 0.429 1.00 0.00 H new ATOM 0 HB3 MET A 23 -6.316 -5.478 1.884 1.00 0.00 H new ATOM 0 HG2 MET A 23 -7.283 -3.322 0.859 1.00 0.00 H new ATOM 0 HG3 MET A 23 -8.053 -4.354 -0.330 1.00 0.00 H new ATOM 0 HE1 MET A 23 -10.413 -3.010 2.880 1.00 0.00 H new ATOM 0 HE2 MET A 23 -8.761 -2.403 2.615 1.00 0.00 H new ATOM 0 HE3 MET A 23 -9.900 -2.508 1.251 1.00 0.00 H new ATOM 313 N CYS A 24 -3.361 -5.898 1.256 1.00 0.00 N ATOM 314 CA CYS A 24 -2.309 -6.880 1.484 1.00 0.00 C ATOM 315 C CYS A 24 -2.823 -8.043 2.326 1.00 0.00 C ATOM 316 O CYS A 24 -3.664 -7.861 3.207 1.00 0.00 O ATOM 317 CB CYS A 24 -1.112 -6.224 2.177 1.00 0.00 C ATOM 318 SG CYS A 24 0.298 -7.346 2.446 1.00 0.00 S ATOM 0 H CYS A 24 -3.391 -5.145 1.944 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.993 -7.268 0.516 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.779 -5.376 1.578 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.436 -5.827 3.139 1.00 0.00 H new ATOM 0 HG CYS A 24 1.409 -6.701 2.248 1.00 0.00 H new ATOM 323 N ASP A 25 -2.313 -9.238 2.049 1.00 0.00 N ATOM 324 CA ASP A 25 -2.719 -10.432 2.782 1.00 0.00 C ATOM 325 C ASP A 25 -1.761 -10.714 3.935 1.00 0.00 C ATOM 326 O ASP A 25 -1.427 -11.867 4.211 1.00 0.00 O ATOM 327 CB ASP A 25 -2.776 -11.638 1.843 1.00 0.00 C ATOM 328 CG ASP A 25 -3.917 -12.579 2.177 1.00 0.00 C ATOM 329 OD1 ASP A 25 -5.029 -12.377 1.644 1.00 0.00 O ATOM 330 OD2 ASP A 25 -3.698 -13.517 2.971 1.00 0.00 O ATOM 0 H ASP A 25 -1.617 -9.406 1.322 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.712 -10.255 3.194 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.885 -11.290 0.816 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -1.833 -12.182 1.897 1.00 0.00 H new ATOM 335 N THR A 26 -1.322 -9.654 4.606 1.00 0.00 N ATOM 336 CA THR A 26 -0.401 -9.787 5.727 1.00 0.00 C ATOM 337 C THR A 26 -0.456 -8.562 6.633 1.00 0.00 C ATOM 338 O THR A 26 -0.902 -8.643 7.778 1.00 0.00 O ATOM 339 CB THR A 26 1.048 -9.989 5.244 1.00 0.00 C ATOM 340 OG1 THR A 26 1.088 -10.012 3.813 1.00 0.00 O ATOM 341 CG2 THR A 26 1.626 -11.285 5.793 1.00 0.00 C ATOM 0 H THR A 26 -1.590 -8.693 4.392 1.00 0.00 H new ATOM 0 HA THR A 26 -0.714 -10.666 6.290 1.00 0.00 H new ATOM 0 HB THR A 26 1.649 -9.157 5.611 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.981 -9.101 3.468 1.00 0.00 H new ATOM 0 HG21 THR A 26 2.650 -11.406 5.438 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.621 -11.253 6.883 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.022 -12.126 5.452 1.00 0.00 H new ATOM 349 N CYS A 27 -0.002 -7.427 6.113 1.00 0.00 N ATOM 350 CA CYS A 27 0.001 -6.184 6.874 1.00 0.00 C ATOM 351 C CYS A 27 -1.312 -5.428 6.686 1.00 0.00 C ATOM 352 O CYS A 27 -2.269 -5.958 6.122 1.00 0.00 O ATOM 353 CB CYS A 27 1.175 -5.301 6.446 1.00 0.00 C ATOM 354 SG CYS A 27 1.030 -4.639 4.755 1.00 0.00 S ATOM 0 H CYS A 27 0.369 -7.343 5.167 1.00 0.00 H new ATOM 0 HA CYS A 27 0.109 -6.434 7.929 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.263 -4.469 7.144 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.096 -5.879 6.521 1.00 0.00 H new ATOM 0 HG CYS A 27 0.790 -5.612 3.927 1.00 0.00 H new ATOM 359 N SER A 28 -1.349 -4.188 7.163 1.00 0.00 N ATOM 360 CA SER A 28 -2.544 -3.361 7.052 1.00 0.00 C ATOM 361 C SER A 28 -2.261 -2.104 6.235 1.00 0.00 C ATOM 362 O SER A 28 -2.236 -0.996 6.769 1.00 0.00 O ATOM 363 CB SER A 28 -3.055 -2.976 8.441 1.00 0.00 C ATOM 364 OG SER A 28 -3.991 -3.924 8.922 1.00 0.00 O ATOM 0 H SER A 28 -0.564 -3.734 7.630 1.00 0.00 H new ATOM 0 HA SER A 28 -3.311 -3.942 6.539 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.216 -2.905 9.133 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.519 -1.991 8.401 1.00 0.00 H new ATOM 0 HG SER A 28 -4.301 -3.655 9.812 1.00 0.00 H new ATOM 370 N ARG A 29 -2.048 -2.286 4.936 1.00 0.00 N ATOM 371 CA ARG A 29 -1.765 -1.168 4.044 1.00 0.00 C ATOM 372 C ARG A 29 -2.381 -1.401 2.667 1.00 0.00 C ATOM 373 O ARG A 29 -2.444 -2.533 2.187 1.00 0.00 O ATOM 374 CB ARG A 29 -0.254 -0.964 3.911 1.00 0.00 C ATOM 375 CG ARG A 29 0.478 -0.954 5.242 1.00 0.00 C ATOM 376 CD ARG A 29 1.803 -0.213 5.143 1.00 0.00 C ATOM 377 NE ARG A 29 2.085 0.567 6.345 1.00 0.00 N ATOM 378 CZ ARG A 29 3.301 0.978 6.686 1.00 0.00 C ATOM 379 NH1 ARG A 29 4.343 0.684 5.920 1.00 0.00 N ATOM 380 NH2 ARG A 29 3.478 1.685 7.795 1.00 0.00 N ATOM 0 H ARG A 29 -2.066 -3.197 4.478 1.00 0.00 H new ATOM 0 HA ARG A 29 -2.210 -0.271 4.475 1.00 0.00 H new ATOM 0 HB2 ARG A 29 0.157 -1.756 3.286 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -0.067 -0.022 3.396 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -0.148 -0.483 5.999 1.00 0.00 H new ATOM 0 HG3 ARG A 29 0.656 -1.979 5.568 1.00 0.00 H new ATOM 0 HD2 ARG A 29 2.608 -0.930 4.979 1.00 0.00 H new ATOM 0 HD3 ARG A 29 1.784 0.449 4.277 1.00 0.00 H new ATOM 0 HE ARG A 29 1.305 0.809 6.956 1.00 0.00 H new ATOM 0 HH11 ARG A 29 4.212 0.141 5.067 1.00 0.00 H new ATOM 0 HH12 ARG A 29 5.276 1.001 6.184 1.00 0.00 H new ATOM 0 HH21 ARG A 29 2.679 1.914 8.387 1.00 0.00 H new ATOM 0 HH22 ARG A 29 4.413 2.000 8.055 1.00 0.00 H new ATOM 394 N VAL A 30 -2.834 -0.322 2.037 1.00 0.00 N ATOM 395 CA VAL A 30 -3.445 -0.409 0.716 1.00 0.00 C ATOM 396 C VAL A 30 -2.583 0.285 -0.334 1.00 0.00 C ATOM 397 O VAL A 30 -1.871 1.243 -0.033 1.00 0.00 O ATOM 398 CB VAL A 30 -4.852 0.218 0.706 1.00 0.00 C ATOM 399 CG1 VAL A 30 -5.764 -0.501 1.687 1.00 0.00 C ATOM 400 CG2 VAL A 30 -4.775 1.704 1.026 1.00 0.00 C ATOM 0 H VAL A 30 -2.789 0.622 2.420 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.526 -1.468 0.473 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.274 0.106 -0.293 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.753 -0.044 1.666 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.843 -1.551 1.407 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.350 -0.424 2.692 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.778 2.131 1.015 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.333 1.841 2.013 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.159 2.205 0.280 1.00 0.00 H new ATOM 410 N TYR A 31 -2.654 -0.206 -1.566 1.00 0.00 N ATOM 411 CA TYR A 31 -1.879 0.365 -2.661 1.00 0.00 C ATOM 412 C TYR A 31 -2.609 0.198 -3.990 1.00 0.00 C ATOM 413 O TYR A 31 -3.133 -0.874 -4.294 1.00 0.00 O ATOM 414 CB TYR A 31 -0.501 -0.295 -2.737 1.00 0.00 C ATOM 415 CG TYR A 31 0.265 -0.249 -1.435 1.00 0.00 C ATOM 416 CD1 TYR A 31 1.002 0.873 -1.078 1.00 0.00 C ATOM 417 CD2 TYR A 31 0.250 -1.328 -0.559 1.00 0.00 C ATOM 418 CE1 TYR A 31 1.704 0.919 0.111 1.00 0.00 C ATOM 419 CE2 TYR A 31 0.948 -1.290 0.632 1.00 0.00 C ATOM 420 CZ TYR A 31 1.674 -0.165 0.963 1.00 0.00 C ATOM 421 OH TYR A 31 2.371 -0.123 2.149 1.00 0.00 O ATOM 0 H TYR A 31 -3.240 -0.998 -1.831 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.754 1.430 -2.467 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -0.622 -1.335 -3.041 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.086 0.198 -3.512 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.027 1.725 -1.742 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.317 -2.211 -0.814 1.00 0.00 H new ATOM 0 HE1 TYR A 31 2.273 1.799 0.372 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.925 -2.137 1.301 1.00 0.00 H new ATOM 0 HH TYR A 31 2.627 0.802 2.345 1.00 0.00 H new ATOM 431 N HIS A 32 -2.640 1.268 -4.780 1.00 0.00 N ATOM 432 CA HIS A 32 -3.304 1.241 -6.078 1.00 0.00 C ATOM 433 C HIS A 32 -2.719 0.147 -6.965 1.00 0.00 C ATOM 434 O HIS A 32 -1.810 -0.578 -6.558 1.00 0.00 O ATOM 435 CB HIS A 32 -3.174 2.599 -6.769 1.00 0.00 C ATOM 436 CG HIS A 32 -4.263 3.561 -6.408 1.00 0.00 C ATOM 437 ND1 HIS A 32 -4.113 4.930 -6.484 1.00 0.00 N ATOM 438 CD2 HIS A 32 -5.525 3.347 -5.968 1.00 0.00 C ATOM 439 CE1 HIS A 32 -5.235 5.515 -6.104 1.00 0.00 C ATOM 440 NE2 HIS A 32 -6.108 4.576 -5.787 1.00 0.00 N ATOM 0 H HIS A 32 -2.213 2.164 -4.543 1.00 0.00 H new ATOM 0 HA HIS A 32 -4.360 1.025 -5.914 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -2.211 3.039 -6.509 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -3.175 2.450 -7.849 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -5.987 2.387 -5.792 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.409 6.580 -6.060 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -7.061 4.738 -5.461 1.00 0.00 H new ATOM 448 N LEU A 33 -3.247 0.031 -8.179 1.00 0.00 N ATOM 449 CA LEU A 33 -2.777 -0.976 -9.125 1.00 0.00 C ATOM 450 C LEU A 33 -1.653 -0.423 -9.995 1.00 0.00 C ATOM 451 O LEU A 33 -0.819 -1.174 -10.500 1.00 0.00 O ATOM 452 CB LEU A 33 -3.932 -1.454 -10.006 1.00 0.00 C ATOM 453 CG LEU A 33 -4.805 -2.566 -9.424 1.00 0.00 C ATOM 454 CD1 LEU A 33 -5.964 -2.880 -10.358 1.00 0.00 C ATOM 455 CD2 LEU A 33 -3.974 -3.815 -9.164 1.00 0.00 C ATOM 0 H LEU A 33 -4.000 0.621 -8.531 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.389 -1.821 -8.556 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -4.570 -0.599 -10.230 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -3.520 -1.801 -10.954 1.00 0.00 H new ATOM 0 HG LEU A 33 -5.214 -2.221 -8.474 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -6.574 -3.674 -9.927 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -6.574 -1.987 -10.494 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -5.576 -3.205 -11.323 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -4.611 -4.596 -8.750 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -3.536 -4.162 -10.100 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -3.179 -3.582 -8.456 1.00 0.00 H new ATOM 467 N ASP A 34 -1.637 0.895 -10.165 1.00 0.00 N ATOM 468 CA ASP A 34 -0.613 1.549 -10.972 1.00 0.00 C ATOM 469 C ASP A 34 0.461 2.172 -10.086 1.00 0.00 C ATOM 470 O ASP A 34 1.572 2.448 -10.540 1.00 0.00 O ATOM 471 CB ASP A 34 -1.244 2.622 -11.861 1.00 0.00 C ATOM 472 CG ASP A 34 -1.998 2.031 -13.036 1.00 0.00 C ATOM 473 OD1 ASP A 34 -1.647 0.911 -13.463 1.00 0.00 O ATOM 474 OD2 ASP A 34 -2.938 2.688 -13.530 1.00 0.00 O ATOM 0 H ASP A 34 -2.321 1.531 -9.755 1.00 0.00 H new ATOM 0 HA ASP A 34 -0.144 0.794 -11.603 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -1.925 3.229 -11.265 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -0.464 3.288 -12.231 1.00 0.00 H new ATOM 479 N CYS A 35 0.123 2.391 -8.820 1.00 0.00 N ATOM 480 CA CYS A 35 1.057 2.982 -7.870 1.00 0.00 C ATOM 481 C CYS A 35 1.724 1.905 -7.020 1.00 0.00 C ATOM 482 O CYS A 35 1.631 1.921 -5.791 1.00 0.00 O ATOM 483 CB CYS A 35 0.334 3.984 -6.968 1.00 0.00 C ATOM 484 SG CYS A 35 -0.738 5.153 -7.864 1.00 0.00 S ATOM 0 H CYS A 35 -0.792 2.168 -8.428 1.00 0.00 H new ATOM 0 HA CYS A 35 1.829 3.503 -8.435 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.269 3.436 -6.245 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.075 4.548 -6.402 1.00 0.00 H new ATOM 0 HG CYS A 35 -1.950 5.071 -7.402 1.00 0.00 H new ATOM 489 N LEU A 36 2.396 0.969 -7.681 1.00 0.00 N ATOM 490 CA LEU A 36 3.079 -0.117 -6.987 1.00 0.00 C ATOM 491 C LEU A 36 4.569 -0.118 -7.310 1.00 0.00 C ATOM 492 O LEU A 36 5.055 0.741 -8.046 1.00 0.00 O ATOM 493 CB LEU A 36 2.462 -1.463 -7.372 1.00 0.00 C ATOM 494 CG LEU A 36 1.148 -1.823 -6.676 1.00 0.00 C ATOM 495 CD1 LEU A 36 0.630 -3.163 -7.173 1.00 0.00 C ATOM 496 CD2 LEU A 36 1.334 -1.848 -5.166 1.00 0.00 C ATOM 0 H LEU A 36 2.483 0.940 -8.697 1.00 0.00 H new ATOM 0 HA LEU A 36 2.958 0.038 -5.915 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.293 -1.468 -8.449 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.189 -2.247 -7.160 1.00 0.00 H new ATOM 0 HG LEU A 36 0.410 -1.059 -6.919 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.305 -3.402 -6.667 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.457 -3.110 -8.248 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.366 -3.939 -6.961 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.389 -2.106 -4.687 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.088 -2.591 -4.905 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.658 -0.866 -4.823 1.00 0.00 H new ATOM 508 N ASP A 37 5.289 -1.088 -6.757 1.00 0.00 N ATOM 509 CA ASP A 37 6.724 -1.202 -6.989 1.00 0.00 C ATOM 510 C ASP A 37 7.169 -2.661 -6.935 1.00 0.00 C ATOM 511 O ASP A 37 7.420 -3.220 -5.867 1.00 0.00 O ATOM 512 CB ASP A 37 7.497 -0.382 -5.955 1.00 0.00 C ATOM 513 CG ASP A 37 8.830 0.108 -6.483 1.00 0.00 C ATOM 514 OD1 ASP A 37 9.426 -0.591 -7.330 1.00 0.00 O ATOM 515 OD2 ASP A 37 9.279 1.190 -6.050 1.00 0.00 O ATOM 0 H ASP A 37 4.902 -1.807 -6.145 1.00 0.00 H new ATOM 0 HA ASP A 37 6.938 -0.812 -7.984 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.894 0.473 -5.650 1.00 0.00 H new ATOM 0 HB3 ASP A 37 7.663 -0.989 -5.065 1.00 0.00 H new ATOM 520 N PRO A 38 7.268 -3.294 -8.114 1.00 0.00 N ATOM 521 CA PRO A 38 6.971 -2.639 -9.391 1.00 0.00 C ATOM 522 C PRO A 38 5.484 -2.348 -9.561 1.00 0.00 C ATOM 523 O PRO A 38 4.641 -2.833 -8.806 1.00 0.00 O ATOM 524 CB PRO A 38 7.437 -3.661 -10.431 1.00 0.00 C ATOM 525 CG PRO A 38 7.357 -4.975 -9.733 1.00 0.00 C ATOM 526 CD PRO A 38 7.676 -4.697 -8.290 1.00 0.00 C ATOM 0 HA PRO A 38 7.462 -1.670 -9.475 1.00 0.00 H new ATOM 0 HB2 PRO A 38 6.801 -3.643 -11.316 1.00 0.00 H new ATOM 0 HB3 PRO A 38 8.453 -3.451 -10.765 1.00 0.00 H new ATOM 0 HG2 PRO A 38 6.364 -5.412 -9.836 1.00 0.00 H new ATOM 0 HG3 PRO A 38 8.064 -5.687 -10.159 1.00 0.00 H new ATOM 0 HD2 PRO A 38 7.128 -5.362 -7.622 1.00 0.00 H new ATOM 0 HD3 PRO A 38 8.736 -4.837 -8.079 1.00 0.00 H new ATOM 534 N PRO A 39 5.151 -1.536 -10.577 1.00 0.00 N ATOM 535 CA PRO A 39 3.764 -1.163 -10.870 1.00 0.00 C ATOM 536 C PRO A 39 2.950 -2.334 -11.410 1.00 0.00 C ATOM 537 O PRO A 39 3.501 -3.272 -11.989 1.00 0.00 O ATOM 538 CB PRO A 39 3.908 -0.075 -11.936 1.00 0.00 C ATOM 539 CG PRO A 39 5.216 -0.356 -12.591 1.00 0.00 C ATOM 540 CD PRO A 39 6.103 -0.922 -11.517 1.00 0.00 C ATOM 0 HA PRO A 39 3.232 -0.836 -9.976 1.00 0.00 H new ATOM 0 HB2 PRO A 39 3.089 -0.114 -12.654 1.00 0.00 H new ATOM 0 HB3 PRO A 39 3.894 0.920 -11.491 1.00 0.00 H new ATOM 0 HG2 PRO A 39 5.097 -1.063 -13.412 1.00 0.00 H new ATOM 0 HG3 PRO A 39 5.645 0.553 -13.013 1.00 0.00 H new ATOM 0 HD2 PRO A 39 6.802 -1.656 -11.918 1.00 0.00 H new ATOM 0 HD3 PRO A 39 6.698 -0.145 -11.036 1.00 0.00 H new ATOM 548 N LEU A 40 1.637 -2.275 -11.218 1.00 0.00 N ATOM 549 CA LEU A 40 0.747 -3.331 -11.687 1.00 0.00 C ATOM 550 C LEU A 40 -0.247 -2.791 -12.710 1.00 0.00 C ATOM 551 O LEU A 40 -0.244 -1.601 -13.027 1.00 0.00 O ATOM 552 CB LEU A 40 -0.005 -3.952 -10.508 1.00 0.00 C ATOM 553 CG LEU A 40 0.549 -5.277 -9.983 1.00 0.00 C ATOM 554 CD1 LEU A 40 -0.270 -5.766 -8.798 1.00 0.00 C ATOM 555 CD2 LEU A 40 0.567 -6.323 -11.088 1.00 0.00 C ATOM 0 H LEU A 40 1.165 -1.507 -10.741 1.00 0.00 H new ATOM 0 HA LEU A 40 1.355 -4.098 -12.168 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.012 -3.234 -9.688 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.042 -4.107 -10.805 1.00 0.00 H new ATOM 0 HG LEU A 40 1.573 -5.113 -9.648 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.139 -6.710 -8.438 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.232 -5.026 -7.999 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.305 -5.913 -9.107 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.964 -7.259 -10.696 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.447 -6.484 -11.453 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.197 -5.976 -11.907 1.00 0.00 H new ATOM 567 N LYS A 41 -1.098 -3.673 -13.223 1.00 0.00 N ATOM 568 CA LYS A 41 -2.101 -3.285 -14.208 1.00 0.00 C ATOM 569 C LYS A 41 -3.439 -3.956 -13.915 1.00 0.00 C ATOM 570 O LYS A 41 -4.392 -3.304 -13.486 1.00 0.00 O ATOM 571 CB LYS A 41 -1.631 -3.655 -15.616 1.00 0.00 C ATOM 572 CG LYS A 41 -2.686 -3.435 -16.687 1.00 0.00 C ATOM 573 CD LYS A 41 -2.097 -3.552 -18.083 1.00 0.00 C ATOM 574 CE LYS A 41 -3.180 -3.511 -19.150 1.00 0.00 C ATOM 575 NZ LYS A 41 -2.728 -2.792 -20.372 1.00 0.00 N ATOM 0 H LYS A 41 -1.113 -4.662 -12.973 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.235 -2.205 -14.148 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.748 -3.066 -15.862 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.328 -4.702 -15.626 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.486 -4.165 -16.566 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -3.133 -2.449 -16.561 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -1.389 -2.740 -18.250 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -1.538 -4.484 -18.166 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -3.469 -4.528 -19.413 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -4.067 -3.022 -18.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -3.495 -2.786 -21.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.476 -1.813 -20.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -1.897 -3.273 -20.770 1.00 0.00 H new ATOM 589 N THR A 42 -3.505 -5.263 -14.147 1.00 0.00 N ATOM 590 CA THR A 42 -4.726 -6.022 -13.908 1.00 0.00 C ATOM 591 C THR A 42 -4.724 -6.642 -12.516 1.00 0.00 C ATOM 592 O THR A 42 -3.848 -6.354 -11.699 1.00 0.00 O ATOM 593 CB THR A 42 -4.908 -7.138 -14.954 1.00 0.00 C ATOM 594 OG1 THR A 42 -3.952 -8.180 -14.731 1.00 0.00 O ATOM 595 CG2 THR A 42 -4.748 -6.589 -16.364 1.00 0.00 C ATOM 0 H THR A 42 -2.726 -5.819 -14.501 1.00 0.00 H new ATOM 0 HA THR A 42 -5.555 -5.319 -13.989 1.00 0.00 H new ATOM 0 HB THR A 42 -5.915 -7.542 -14.850 1.00 0.00 H new ATOM 0 HG1 THR A 42 -4.076 -8.886 -15.399 1.00 0.00 H new ATOM 0 HG21 THR A 42 -4.881 -7.395 -17.086 1.00 0.00 H new ATOM 0 HG22 THR A 42 -5.497 -5.817 -16.541 1.00 0.00 H new ATOM 0 HG23 THR A 42 -3.752 -6.161 -16.477 1.00 0.00 H new ATOM 603 N ILE A 43 -5.708 -7.494 -12.251 1.00 0.00 N ATOM 604 CA ILE A 43 -5.818 -8.156 -10.957 1.00 0.00 C ATOM 605 C ILE A 43 -4.733 -9.214 -10.787 1.00 0.00 C ATOM 606 O ILE A 43 -4.703 -10.227 -11.486 1.00 0.00 O ATOM 607 CB ILE A 43 -7.197 -8.819 -10.779 1.00 0.00 C ATOM 608 CG1 ILE A 43 -8.310 -7.780 -10.937 1.00 0.00 C ATOM 609 CG2 ILE A 43 -7.288 -9.497 -9.420 1.00 0.00 C ATOM 610 CD1 ILE A 43 -9.701 -8.375 -10.899 1.00 0.00 C ATOM 0 H ILE A 43 -6.441 -7.742 -12.915 1.00 0.00 H new ATOM 0 HA ILE A 43 -5.693 -7.385 -10.197 1.00 0.00 H new ATOM 0 HB ILE A 43 -7.321 -9.578 -11.551 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -8.219 -7.038 -10.144 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -8.174 -7.254 -11.882 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -8.268 -9.961 -9.310 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -6.514 -10.261 -9.342 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -7.147 -8.756 -8.633 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -10.439 -7.582 -11.017 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -9.811 -9.096 -11.709 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -9.856 -8.876 -9.944 1.00 0.00 H new ATOM 622 N PRO A 44 -3.820 -8.977 -9.834 1.00 0.00 N ATOM 623 CA PRO A 44 -2.717 -9.899 -9.547 1.00 0.00 C ATOM 624 C PRO A 44 -3.197 -11.194 -8.902 1.00 0.00 C ATOM 625 O PRO A 44 -3.231 -11.314 -7.677 1.00 0.00 O ATOM 626 CB PRO A 44 -1.839 -9.109 -8.573 1.00 0.00 C ATOM 627 CG PRO A 44 -2.769 -8.145 -7.921 1.00 0.00 C ATOM 628 CD PRO A 44 -3.794 -7.790 -8.962 1.00 0.00 C ATOM 0 HA PRO A 44 -2.198 -10.209 -10.454 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -1.372 -9.766 -7.839 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -1.035 -8.591 -9.096 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.241 -8.590 -7.045 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -2.235 -7.258 -7.580 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -4.770 -7.598 -8.516 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -3.513 -6.893 -9.513 1.00 0.00 H new ATOM 636 N LYS A 45 -3.567 -12.162 -9.733 1.00 0.00 N ATOM 637 CA LYS A 45 -4.044 -13.450 -9.244 1.00 0.00 C ATOM 638 C LYS A 45 -3.061 -14.050 -8.244 1.00 0.00 C ATOM 639 O LYS A 45 -1.912 -13.621 -8.154 1.00 0.00 O ATOM 640 CB LYS A 45 -4.253 -14.417 -10.412 1.00 0.00 C ATOM 641 CG LYS A 45 -5.715 -14.675 -10.734 1.00 0.00 C ATOM 642 CD LYS A 45 -6.113 -16.105 -10.410 1.00 0.00 C ATOM 643 CE LYS A 45 -7.489 -16.167 -9.764 1.00 0.00 C ATOM 644 NZ LYS A 45 -8.341 -17.224 -10.375 1.00 0.00 N ATOM 0 H LYS A 45 -3.546 -12.079 -10.749 1.00 0.00 H new ATOM 0 HA LYS A 45 -4.996 -13.288 -8.739 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -3.760 -14.016 -11.297 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -3.768 -15.365 -10.179 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -6.341 -13.985 -10.168 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -5.897 -14.476 -11.790 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -6.111 -16.700 -11.323 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -5.375 -16.547 -9.740 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -7.381 -16.360 -8.697 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -7.982 -15.200 -9.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -9.270 -17.234 -9.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -8.466 -17.027 -11.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -7.883 -18.150 -10.256 1.00 0.00 H new ATOM 658 N GLY A 46 -3.521 -15.047 -7.493 1.00 0.00 N ATOM 659 CA GLY A 46 -2.669 -15.690 -6.511 1.00 0.00 C ATOM 660 C GLY A 46 -2.407 -14.809 -5.305 1.00 0.00 C ATOM 661 O GLY A 46 -2.574 -13.592 -5.370 1.00 0.00 O ATOM 0 H GLY A 46 -4.469 -15.420 -7.548 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.135 -16.620 -6.184 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -1.720 -15.955 -6.976 1.00 0.00 H new ATOM 665 N MET A 47 -1.995 -15.425 -4.202 1.00 0.00 N ATOM 666 CA MET A 47 -1.709 -14.688 -2.977 1.00 0.00 C ATOM 667 C MET A 47 -0.750 -13.534 -3.248 1.00 0.00 C ATOM 668 O MET A 47 0.453 -13.740 -3.411 1.00 0.00 O ATOM 669 CB MET A 47 -1.116 -15.622 -1.921 1.00 0.00 C ATOM 670 CG MET A 47 -0.861 -14.945 -0.584 1.00 0.00 C ATOM 671 SD MET A 47 0.439 -15.755 0.368 1.00 0.00 S ATOM 672 CE MET A 47 0.112 -15.107 2.006 1.00 0.00 C ATOM 0 H MET A 47 -1.852 -16.432 -4.131 1.00 0.00 H new ATOM 0 HA MET A 47 -2.647 -14.277 -2.603 1.00 0.00 H new ATOM 0 HB2 MET A 47 -1.793 -16.462 -1.770 1.00 0.00 H new ATOM 0 HB3 MET A 47 -0.178 -16.032 -2.296 1.00 0.00 H new ATOM 0 HG2 MET A 47 -0.586 -13.904 -0.755 1.00 0.00 H new ATOM 0 HG3 MET A 47 -1.783 -14.940 -0.002 1.00 0.00 H new ATOM 0 HE1 MET A 47 0.836 -15.517 2.711 1.00 0.00 H new ATOM 0 HE2 MET A 47 0.195 -14.020 1.991 1.00 0.00 H new ATOM 0 HE3 MET A 47 -0.895 -15.389 2.315 1.00 0.00 H new ATOM 682 N TRP A 48 -1.289 -12.321 -3.296 1.00 0.00 N ATOM 683 CA TRP A 48 -0.479 -11.134 -3.548 1.00 0.00 C ATOM 684 C TRP A 48 -0.036 -10.490 -2.240 1.00 0.00 C ATOM 685 O TRP A 48 -0.769 -10.505 -1.250 1.00 0.00 O ATOM 686 CB TRP A 48 -1.265 -10.125 -4.388 1.00 0.00 C ATOM 687 CG TRP A 48 -0.455 -8.930 -4.791 1.00 0.00 C ATOM 688 CD1 TRP A 48 0.353 -8.819 -5.886 1.00 0.00 C ATOM 689 CD2 TRP A 48 -0.374 -7.678 -4.101 1.00 0.00 C ATOM 690 NE1 TRP A 48 0.931 -7.573 -5.919 1.00 0.00 N ATOM 691 CE2 TRP A 48 0.501 -6.854 -4.835 1.00 0.00 C ATOM 692 CE3 TRP A 48 -0.957 -7.172 -2.936 1.00 0.00 C ATOM 693 CZ2 TRP A 48 0.806 -5.554 -4.440 1.00 0.00 C ATOM 694 CZ3 TRP A 48 -0.653 -5.882 -2.545 1.00 0.00 C ATOM 695 CH2 TRP A 48 0.221 -5.085 -3.296 1.00 0.00 C ATOM 0 H TRP A 48 -2.283 -12.133 -3.164 1.00 0.00 H new ATOM 0 HA TRP A 48 0.410 -11.441 -4.099 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -1.638 -10.621 -5.284 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.135 -9.792 -3.822 1.00 0.00 H new ATOM 0 HD1 TRP A 48 0.514 -9.596 -6.618 1.00 0.00 H new ATOM 0 HE1 TRP A 48 1.576 -7.238 -6.635 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -1.633 -7.778 -2.352 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 1.480 -4.938 -5.016 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -1.097 -5.481 -1.645 1.00 0.00 H new ATOM 0 HH2 TRP A 48 0.437 -4.080 -2.965 1.00 0.00 H new ATOM 706 N ILE A 49 1.166 -9.924 -2.241 1.00 0.00 N ATOM 707 CA ILE A 49 1.705 -9.273 -1.054 1.00 0.00 C ATOM 708 C ILE A 49 2.444 -7.989 -1.418 1.00 0.00 C ATOM 709 O ILE A 49 3.301 -7.983 -2.302 1.00 0.00 O ATOM 710 CB ILE A 49 2.664 -10.203 -0.288 1.00 0.00 C ATOM 711 CG1 ILE A 49 1.996 -11.555 -0.026 1.00 0.00 C ATOM 712 CG2 ILE A 49 3.096 -9.558 1.020 1.00 0.00 C ATOM 713 CD1 ILE A 49 2.922 -12.576 0.598 1.00 0.00 C ATOM 0 H ILE A 49 1.785 -9.903 -3.051 1.00 0.00 H new ATOM 0 HA ILE A 49 0.856 -9.032 -0.414 1.00 0.00 H new ATOM 0 HB ILE A 49 3.551 -10.369 -0.899 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.138 -11.406 0.630 1.00 0.00 H new ATOM 0 HG13 ILE A 49 1.613 -11.951 -0.967 1.00 0.00 H new ATOM 0 HG21 ILE A 49 3.773 -10.228 1.550 1.00 0.00 H new ATOM 0 HG22 ILE A 49 3.606 -8.617 0.811 1.00 0.00 H new ATOM 0 HG23 ILE A 49 2.219 -9.366 1.638 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.381 -13.509 0.755 1.00 0.00 H new ATOM 0 HD12 ILE A 49 3.768 -12.754 -0.066 1.00 0.00 H new ATOM 0 HD13 ILE A 49 3.285 -12.201 1.555 1.00 0.00 H new ATOM 725 N CYS A 50 2.107 -6.904 -0.730 1.00 0.00 N ATOM 726 CA CYS A 50 2.738 -5.613 -0.978 1.00 0.00 C ATOM 727 C CYS A 50 4.259 -5.734 -0.935 1.00 0.00 C ATOM 728 O CYS A 50 4.818 -6.613 -0.278 1.00 0.00 O ATOM 729 CB CYS A 50 2.268 -4.585 0.052 1.00 0.00 C ATOM 730 SG CYS A 50 2.953 -4.836 1.720 1.00 0.00 S ATOM 0 H CYS A 50 1.400 -6.893 0.005 1.00 0.00 H new ATOM 0 HA CYS A 50 2.445 -5.279 -1.973 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.541 -3.588 -0.295 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.180 -4.616 0.109 1.00 0.00 H new ATOM 0 HG CYS A 50 2.008 -4.698 2.602 1.00 0.00 H new ATOM 735 N PRO A 51 4.945 -4.830 -1.649 1.00 0.00 N ATOM 736 CA PRO A 51 6.410 -4.814 -1.708 1.00 0.00 C ATOM 737 C PRO A 51 7.038 -4.389 -0.385 1.00 0.00 C ATOM 738 O PRO A 51 8.242 -4.548 -0.179 1.00 0.00 O ATOM 739 CB PRO A 51 6.710 -3.782 -2.798 1.00 0.00 C ATOM 740 CG PRO A 51 5.520 -2.886 -2.809 1.00 0.00 C ATOM 741 CD PRO A 51 4.344 -3.754 -2.455 1.00 0.00 C ATOM 0 HA PRO A 51 6.821 -5.803 -1.913 1.00 0.00 H new ATOM 0 HB2 PRO A 51 7.622 -3.227 -2.577 1.00 0.00 H new ATOM 0 HB3 PRO A 51 6.855 -4.260 -3.767 1.00 0.00 H new ATOM 0 HG2 PRO A 51 5.636 -2.074 -2.091 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.386 -2.428 -3.789 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.592 -3.202 -1.891 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.851 -4.146 -3.345 1.00 0.00 H new ATOM 749 N ARG A 52 6.216 -3.850 0.509 1.00 0.00 N ATOM 750 CA ARG A 52 6.692 -3.402 1.812 1.00 0.00 C ATOM 751 C ARG A 52 6.898 -4.586 2.752 1.00 0.00 C ATOM 752 O ARG A 52 7.676 -4.509 3.704 1.00 0.00 O ATOM 753 CB ARG A 52 5.700 -2.414 2.429 1.00 0.00 C ATOM 754 CG ARG A 52 6.110 -0.959 2.269 1.00 0.00 C ATOM 755 CD ARG A 52 6.002 -0.506 0.822 1.00 0.00 C ATOM 756 NE ARG A 52 7.313 -0.273 0.222 1.00 0.00 N ATOM 757 CZ ARG A 52 8.030 0.826 0.426 1.00 0.00 C ATOM 758 NH1 ARG A 52 7.565 1.789 1.210 1.00 0.00 N ATOM 759 NH2 ARG A 52 9.215 0.965 -0.156 1.00 0.00 N ATOM 0 H ARG A 52 5.217 -3.713 0.355 1.00 0.00 H new ATOM 0 HA ARG A 52 7.650 -2.903 1.669 1.00 0.00 H new ATOM 0 HB2 ARG A 52 4.722 -2.560 1.970 1.00 0.00 H new ATOM 0 HB3 ARG A 52 5.590 -2.637 3.490 1.00 0.00 H new ATOM 0 HG2 ARG A 52 5.478 -0.331 2.896 1.00 0.00 H new ATOM 0 HG3 ARG A 52 7.135 -0.828 2.617 1.00 0.00 H new ATOM 0 HD2 ARG A 52 5.468 -1.261 0.245 1.00 0.00 H new ATOM 0 HD3 ARG A 52 5.413 0.409 0.772 1.00 0.00 H new ATOM 0 HE ARG A 52 7.699 -0.994 -0.387 1.00 0.00 H new ATOM 0 HH11 ARG A 52 6.654 1.687 1.658 1.00 0.00 H new ATOM 0 HH12 ARG A 52 8.118 2.632 1.365 1.00 0.00 H new ATOM 0 HH21 ARG A 52 9.576 0.227 -0.761 1.00 0.00 H new ATOM 0 HH22 ARG A 52 9.765 1.810 0.002 1.00 0.00 H new ATOM 773 N CYS A 53 6.196 -5.681 2.479 1.00 0.00 N ATOM 774 CA CYS A 53 6.301 -6.881 3.300 1.00 0.00 C ATOM 775 C CYS A 53 7.461 -7.758 2.836 1.00 0.00 C ATOM 776 O CYS A 53 8.341 -8.105 3.622 1.00 0.00 O ATOM 777 CB CYS A 53 4.994 -7.675 3.248 1.00 0.00 C ATOM 778 SG CYS A 53 3.723 -7.094 4.416 1.00 0.00 S ATOM 0 H CYS A 53 5.548 -5.762 1.695 1.00 0.00 H new ATOM 0 HA CYS A 53 6.491 -6.573 4.328 1.00 0.00 H new ATOM 0 HB2 CYS A 53 4.592 -7.626 2.236 1.00 0.00 H new ATOM 0 HB3 CYS A 53 5.210 -8.723 3.455 1.00 0.00 H new ATOM 0 HG CYS A 53 3.044 -6.127 3.873 1.00 0.00 H new ATOM 783 N GLN A 54 7.452 -8.111 1.555 1.00 0.00 N ATOM 784 CA GLN A 54 8.503 -8.948 0.987 1.00 0.00 C ATOM 785 C GLN A 54 9.882 -8.377 1.301 1.00 0.00 C ATOM 786 O GLN A 54 10.858 -9.117 1.423 1.00 0.00 O ATOM 787 CB GLN A 54 8.322 -9.073 -0.527 1.00 0.00 C ATOM 788 CG GLN A 54 7.052 -9.804 -0.929 1.00 0.00 C ATOM 789 CD GLN A 54 7.310 -11.242 -1.334 1.00 0.00 C ATOM 790 OE1 GLN A 54 7.892 -12.018 -0.576 1.00 0.00 O ATOM 791 NE2 GLN A 54 6.876 -11.606 -2.535 1.00 0.00 N ATOM 0 H GLN A 54 6.730 -7.831 0.891 1.00 0.00 H new ATOM 0 HA GLN A 54 8.428 -9.938 1.437 1.00 0.00 H new ATOM 0 HB2 GLN A 54 8.312 -8.076 -0.967 1.00 0.00 H new ATOM 0 HB3 GLN A 54 9.181 -9.597 -0.945 1.00 0.00 H new ATOM 0 HG2 GLN A 54 6.348 -9.786 -0.097 1.00 0.00 H new ATOM 0 HG3 GLN A 54 6.580 -9.276 -1.758 1.00 0.00 H new ATOM 0 HE21 GLN A 54 6.398 -10.930 -3.131 1.00 0.00 H new ATOM 0 HE22 GLN A 54 7.020 -12.561 -2.861 1.00 0.00 H new