USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 317 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 24 CYS SG : rot -129:sc= 0.42 USER MOD Set 1.2: A 26 THR OG1 : rot 63:sc= 1.4 USER MOD Set 1.3: A 27 CYS SG : rot 180:sc= 1.25 USER MOD Set 1.4: A 29 SER OG : rot 92:sc= 1.04 USER MOD Set 1.5: A 49 GLN :FLIP amide:sc= -0.0228 F(o=3.9,f=4.9) USER MOD Set 1.6: A 50 CYS SG : rot -145:sc= 0.859 USER MOD Set 2.1: A 12 CYS SG : rot -173:sc= -0.512 USER MOD Set 2.2: A 15 CYS SG : rot -65:sc= -3.31! USER MOD Set 2.3: A 32 HIS : no HD1:sc= -4.54! C(o=-8.6!,f=-9.1!) USER MOD Set 2.4: A 35 CYS SG : rot 133:sc= -0.197 USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot -139:sc= -0.108 USER MOD Single : A 34 HIS : no HD1:sc= 0.501 K(o=0.5,f=-5.8!) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N MET A 9 -6.901 6.186 -2.373 1.00 0.00 N ATOM 108 CA MET A 9 -5.728 6.651 -1.652 1.00 0.00 C ATOM 109 C MET A 9 -4.639 7.145 -2.590 1.00 0.00 C ATOM 110 O MET A 9 -4.409 6.575 -3.653 1.00 0.00 O ATOM 111 CB MET A 9 -5.173 5.530 -0.769 1.00 0.00 C ATOM 112 CG MET A 9 -5.584 5.643 0.688 1.00 0.00 C ATOM 113 SD MET A 9 -6.054 4.055 1.401 1.00 0.00 S ATOM 114 CE MET A 9 -7.829 4.256 1.527 1.00 0.00 C ATOM 0 HA MET A 9 -6.042 7.491 -1.032 1.00 0.00 H new ATOM 0 HB2 MET A 9 -5.511 4.570 -1.160 1.00 0.00 H new ATOM 0 HB3 MET A 9 -4.085 5.534 -0.832 1.00 0.00 H new ATOM 0 HG2 MET A 9 -4.760 6.065 1.263 1.00 0.00 H new ATOM 0 HG3 MET A 9 -6.420 6.337 0.773 1.00 0.00 H new ATOM 0 HE1 MET A 9 -8.268 3.354 1.952 1.00 0.00 H new ATOM 0 HE2 MET A 9 -8.054 5.107 2.170 1.00 0.00 H new ATOM 0 HE3 MET A 9 -8.247 4.430 0.535 1.00 0.00 H new ATOM 124 N GLU A 10 -3.908 8.145 -2.123 1.00 0.00 N ATOM 125 CA GLU A 10 -2.743 8.662 -2.829 1.00 0.00 C ATOM 126 C GLU A 10 -1.546 8.631 -1.885 1.00 0.00 C ATOM 127 O GLU A 10 -0.609 9.423 -2.001 1.00 0.00 O ATOM 128 CB GLU A 10 -3.001 10.089 -3.320 1.00 0.00 C ATOM 129 CG GLU A 10 -3.778 10.940 -2.328 1.00 0.00 C ATOM 130 CD GLU A 10 -3.223 12.343 -2.199 1.00 0.00 C ATOM 131 OE1 GLU A 10 -2.147 12.621 -2.762 1.00 0.00 O ATOM 132 OE2 GLU A 10 -3.856 13.175 -1.521 1.00 0.00 O ATOM 0 H GLU A 10 -4.105 8.622 -1.243 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.539 8.041 -3.702 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.046 10.571 -3.530 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.551 10.048 -4.260 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.821 10.994 -2.641 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.763 10.457 -1.351 1.00 0.00 H new ATOM 139 N PHE A 11 -1.636 7.735 -0.911 1.00 0.00 N ATOM 140 CA PHE A 11 -0.631 7.584 0.129 1.00 0.00 C ATOM 141 C PHE A 11 -0.791 6.223 0.768 1.00 0.00 C ATOM 142 O PHE A 11 -1.839 5.587 0.644 1.00 0.00 O ATOM 143 CB PHE A 11 -0.770 8.689 1.189 1.00 0.00 C ATOM 144 CG PHE A 11 -2.163 8.849 1.736 1.00 0.00 C ATOM 145 CD1 PHE A 11 -2.603 8.062 2.787 1.00 0.00 C ATOM 146 CD2 PHE A 11 -3.029 9.787 1.197 1.00 0.00 C ATOM 147 CE1 PHE A 11 -3.880 8.207 3.291 1.00 0.00 C ATOM 148 CE2 PHE A 11 -4.307 9.935 1.698 1.00 0.00 C ATOM 149 CZ PHE A 11 -4.733 9.142 2.745 1.00 0.00 C ATOM 0 H PHE A 11 -2.418 7.086 -0.821 1.00 0.00 H new ATOM 0 HA PHE A 11 0.361 7.671 -0.315 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.091 8.473 2.014 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.452 9.636 0.754 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.940 7.326 3.217 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.701 10.408 0.377 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -4.210 7.588 4.112 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.973 10.670 1.271 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.734 9.254 3.136 1.00 0.00 H new ATOM 159 N CYS A 12 0.234 5.784 1.462 1.00 0.00 N ATOM 160 CA CYS A 12 0.181 4.510 2.138 1.00 0.00 C ATOM 161 C CYS A 12 -0.678 4.632 3.390 1.00 0.00 C ATOM 162 O CYS A 12 -0.379 5.427 4.276 1.00 0.00 O ATOM 163 CB CYS A 12 1.597 4.030 2.467 1.00 0.00 C ATOM 164 SG CYS A 12 1.849 3.603 4.196 1.00 0.00 S ATOM 0 H CYS A 12 1.113 6.290 1.573 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.275 3.765 1.486 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.825 3.159 1.853 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.306 4.810 2.190 1.00 0.00 H new ATOM 0 HG CYS A 12 3.107 3.345 4.400 1.00 0.00 H new ATOM 170 N ARG A 13 -1.813 3.938 3.392 1.00 0.00 N ATOM 171 CA ARG A 13 -2.806 4.062 4.469 1.00 0.00 C ATOM 172 C ARG A 13 -2.246 3.634 5.827 1.00 0.00 C ATOM 173 O ARG A 13 -2.848 3.898 6.866 1.00 0.00 O ATOM 174 CB ARG A 13 -4.054 3.232 4.144 1.00 0.00 C ATOM 175 CG ARG A 13 -3.759 1.918 3.432 1.00 0.00 C ATOM 176 CD ARG A 13 -4.591 0.773 3.993 1.00 0.00 C ATOM 177 NE ARG A 13 -5.989 0.852 3.576 1.00 0.00 N ATOM 178 CZ ARG A 13 -6.581 -0.034 2.771 1.00 0.00 C ATOM 179 NH1 ARG A 13 -5.906 -1.087 2.328 1.00 0.00 N ATOM 180 NH2 ARG A 13 -7.853 0.121 2.437 1.00 0.00 N ATOM 0 H ARG A 13 -2.074 3.279 2.658 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.071 5.117 4.535 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.587 3.019 5.071 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.722 3.828 3.522 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.963 2.028 2.367 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.700 1.680 3.531 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.168 -0.176 3.664 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.537 0.786 5.082 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.548 1.632 3.921 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.933 -1.221 2.602 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.360 -1.762 1.713 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.381 0.917 2.795 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.305 -0.556 1.822 1.00 0.00 H new ATOM 194 N VAL A 14 -1.101 2.968 5.812 1.00 0.00 N ATOM 195 CA VAL A 14 -0.474 2.491 7.039 1.00 0.00 C ATOM 196 C VAL A 14 0.068 3.649 7.878 1.00 0.00 C ATOM 197 O VAL A 14 -0.033 3.633 9.105 1.00 0.00 O ATOM 198 CB VAL A 14 0.676 1.506 6.737 1.00 0.00 C ATOM 199 CG1 VAL A 14 1.204 0.884 8.021 1.00 0.00 C ATOM 200 CG2 VAL A 14 0.211 0.425 5.775 1.00 0.00 C ATOM 0 H VAL A 14 -0.584 2.744 4.961 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.249 1.974 7.605 1.00 0.00 H new ATOM 0 HB VAL A 14 1.488 2.062 6.268 1.00 0.00 H new ATOM 0 HG11 VAL A 14 2.014 0.193 7.785 1.00 0.00 H new ATOM 0 HG12 VAL A 14 1.577 1.669 8.679 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.400 0.343 8.521 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.034 -0.261 5.573 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.619 -0.125 6.219 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.116 0.884 4.842 1.00 0.00 H new ATOM 210 N CYS A 15 0.678 4.628 7.216 1.00 0.00 N ATOM 211 CA CYS A 15 1.299 5.745 7.918 1.00 0.00 C ATOM 212 C CYS A 15 0.775 7.095 7.413 1.00 0.00 C ATOM 213 O CYS A 15 1.098 8.142 7.975 1.00 0.00 O ATOM 214 CB CYS A 15 2.821 5.661 7.762 1.00 0.00 C ATOM 215 SG CYS A 15 3.448 6.240 6.152 1.00 0.00 S ATOM 0 H CYS A 15 0.755 4.670 6.200 1.00 0.00 H new ATOM 0 HA CYS A 15 1.038 5.676 8.974 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.288 6.249 8.552 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.132 4.627 7.908 1.00 0.00 H new ATOM 0 HG CYS A 15 3.020 5.452 5.211 1.00 0.00 H new ATOM 220 N LYS A 16 -0.018 7.048 6.342 1.00 0.00 N ATOM 221 CA LYS A 16 -0.601 8.241 5.718 1.00 0.00 C ATOM 222 C LYS A 16 0.459 9.081 5.002 1.00 0.00 C ATOM 223 O LYS A 16 0.272 10.279 4.791 1.00 0.00 O ATOM 224 CB LYS A 16 -1.360 9.092 6.747 1.00 0.00 C ATOM 225 CG LYS A 16 -2.864 9.100 6.531 1.00 0.00 C ATOM 226 CD LYS A 16 -3.617 9.231 7.842 1.00 0.00 C ATOM 227 CE LYS A 16 -4.934 9.965 7.655 1.00 0.00 C ATOM 228 NZ LYS A 16 -5.912 9.634 8.726 1.00 0.00 N ATOM 0 H LYS A 16 -0.277 6.177 5.879 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.313 7.895 4.969 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.146 8.716 7.747 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.989 10.116 6.705 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.133 9.926 5.872 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.165 8.181 6.029 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.807 8.240 8.255 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.001 9.765 8.565 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.753 11.040 7.649 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.358 9.708 6.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.797 10.155 8.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.105 8.612 8.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.519 9.903 9.650 1.00 0.00 H new ATOM 242 N ASP A 17 1.554 8.443 4.605 1.00 0.00 N ATOM 243 CA ASP A 17 2.630 9.132 3.891 1.00 0.00 C ATOM 244 C ASP A 17 2.657 8.743 2.421 1.00 0.00 C ATOM 245 O ASP A 17 2.225 7.645 2.049 1.00 0.00 O ATOM 246 CB ASP A 17 3.986 8.794 4.506 1.00 0.00 C ATOM 247 CG ASP A 17 4.962 9.952 4.460 1.00 0.00 C ATOM 248 OD1 ASP A 17 4.630 10.994 3.859 1.00 0.00 O ATOM 249 OD2 ASP A 17 6.070 9.821 5.019 1.00 0.00 O ATOM 0 H ASP A 17 1.723 7.450 4.764 1.00 0.00 H new ATOM 0 HA ASP A 17 2.437 10.201 3.977 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.843 8.488 5.542 1.00 0.00 H new ATOM 0 HB3 ASP A 17 4.416 7.942 3.979 1.00 0.00 H new ATOM 254 N GLY A 18 3.297 9.583 1.621 1.00 0.00 N ATOM 255 CA GLY A 18 3.509 9.275 0.222 1.00 0.00 C ATOM 256 C GLY A 18 4.960 8.945 -0.064 1.00 0.00 C ATOM 257 O GLY A 18 5.743 8.742 0.864 1.00 0.00 O ATOM 0 H GLY A 18 3.677 10.481 1.920 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.880 8.432 -0.065 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.201 10.124 -0.389 1.00 0.00 H new ATOM 261 N GLY A 19 5.318 8.881 -1.335 1.00 0.00 N ATOM 262 CA GLY A 19 6.679 8.550 -1.707 1.00 0.00 C ATOM 263 C GLY A 19 6.741 7.295 -2.547 1.00 0.00 C ATOM 264 O GLY A 19 6.134 7.234 -3.618 1.00 0.00 O ATOM 0 H GLY A 19 4.689 9.053 -2.120 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.117 9.380 -2.261 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.279 8.415 -0.807 1.00 0.00 H new ATOM 268 N GLU A 20 7.417 6.276 -2.039 1.00 0.00 N ATOM 269 CA GLU A 20 7.493 4.989 -2.719 1.00 0.00 C ATOM 270 C GLU A 20 6.197 4.220 -2.500 1.00 0.00 C ATOM 271 O GLU A 20 6.040 3.517 -1.499 1.00 0.00 O ATOM 272 CB GLU A 20 8.684 4.175 -2.202 1.00 0.00 C ATOM 273 CG GLU A 20 9.854 5.028 -1.730 1.00 0.00 C ATOM 274 CD GLU A 20 9.845 5.256 -0.232 1.00 0.00 C ATOM 275 OE1 GLU A 20 8.919 5.927 0.268 1.00 0.00 O ATOM 276 OE2 GLU A 20 10.767 4.769 0.452 1.00 0.00 O ATOM 0 H GLU A 20 7.923 6.314 -1.154 1.00 0.00 H new ATOM 0 HA GLU A 20 7.635 5.161 -3.786 1.00 0.00 H new ATOM 0 HB2 GLU A 20 8.351 3.544 -1.378 1.00 0.00 H new ATOM 0 HB3 GLU A 20 9.028 3.509 -2.994 1.00 0.00 H new ATOM 0 HG2 GLU A 20 10.789 4.544 -2.014 1.00 0.00 H new ATOM 0 HG3 GLU A 20 9.825 5.991 -2.240 1.00 0.00 H new ATOM 283 N LEU A 21 5.217 4.484 -3.350 1.00 0.00 N ATOM 284 CA LEU A 21 3.883 3.949 -3.153 1.00 0.00 C ATOM 285 C LEU A 21 3.574 2.812 -4.113 1.00 0.00 C ATOM 286 O LEU A 21 3.245 3.040 -5.278 1.00 0.00 O ATOM 287 CB LEU A 21 2.840 5.055 -3.309 1.00 0.00 C ATOM 288 CG LEU A 21 2.896 6.153 -2.247 1.00 0.00 C ATOM 289 CD1 LEU A 21 1.824 7.195 -2.510 1.00 0.00 C ATOM 290 CD2 LEU A 21 2.739 5.560 -0.856 1.00 0.00 C ATOM 0 H LEU A 21 5.322 5.065 -4.182 1.00 0.00 H new ATOM 0 HA LEU A 21 3.844 3.548 -2.140 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.963 5.513 -4.290 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.848 4.603 -3.290 1.00 0.00 H new ATOM 0 HG LEU A 21 3.870 6.639 -2.301 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.875 7.971 -1.746 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.983 7.641 -3.492 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.842 6.722 -2.481 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.782 6.357 -0.114 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.779 5.049 -0.785 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.544 4.849 -0.671 1.00 0.00 H new ATOM 302 N LEU A 22 3.507 1.614 -3.565 1.00 0.00 N ATOM 303 CA LEU A 22 3.037 0.460 -4.302 1.00 0.00 C ATOM 304 C LEU A 22 1.518 0.494 -4.368 1.00 0.00 C ATOM 305 O LEU A 22 0.855 0.600 -3.338 1.00 0.00 O ATOM 306 CB LEU A 22 3.489 -0.826 -3.611 1.00 0.00 C ATOM 307 CG LEU A 22 4.753 -1.463 -4.175 1.00 0.00 C ATOM 308 CD1 LEU A 22 5.266 -2.538 -3.231 1.00 0.00 C ATOM 309 CD2 LEU A 22 4.490 -2.044 -5.554 1.00 0.00 C ATOM 0 H LEU A 22 3.776 1.415 -2.601 1.00 0.00 H new ATOM 0 HA LEU A 22 3.452 0.484 -5.309 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.651 -0.613 -2.554 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.679 -1.553 -3.669 1.00 0.00 H new ATOM 0 HG LEU A 22 5.517 -0.692 -4.271 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.169 -2.985 -3.646 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.493 -2.093 -2.262 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.504 -3.307 -3.107 1.00 0.00 H new ATOM 0 HD21 LEU A 22 5.405 -2.494 -5.940 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.712 -2.804 -5.486 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.164 -1.251 -6.227 1.00 0.00 H new ATOM 321 N CYS A 23 0.973 0.515 -5.570 1.00 0.00 N ATOM 322 CA CYS A 23 -0.465 0.619 -5.740 1.00 0.00 C ATOM 323 C CYS A 23 -1.124 -0.757 -5.711 1.00 0.00 C ATOM 324 O CYS A 23 -0.710 -1.672 -6.432 1.00 0.00 O ATOM 325 CB CYS A 23 -0.794 1.328 -7.054 1.00 0.00 C ATOM 326 SG CYS A 23 -1.065 3.108 -6.888 1.00 0.00 S ATOM 0 H CYS A 23 1.502 0.462 -6.441 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.859 1.204 -4.909 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.021 1.160 -7.758 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.687 0.875 -7.485 1.00 0.00 H new ATOM 0 HG CYS A 23 -1.334 3.617 -8.054 1.00 0.00 H new ATOM 332 N CYS A 24 -2.148 -0.881 -4.873 1.00 0.00 N ATOM 333 CA CYS A 24 -2.939 -2.094 -4.753 1.00 0.00 C ATOM 334 C CYS A 24 -3.363 -2.637 -6.122 1.00 0.00 C ATOM 335 O CYS A 24 -3.666 -1.875 -7.044 1.00 0.00 O ATOM 336 CB CYS A 24 -4.182 -1.773 -3.938 1.00 0.00 C ATOM 337 SG CYS A 24 -3.934 -1.750 -2.140 1.00 0.00 S ATOM 0 H CYS A 24 -2.453 -0.131 -4.252 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.332 -2.858 -4.267 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.562 -0.800 -4.250 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.953 -2.507 -4.174 1.00 0.00 H new ATOM 0 HG CYS A 24 -4.838 -2.489 -1.568 1.00 0.00 H new ATOM 342 N ASP A 25 -3.434 -3.953 -6.227 1.00 0.00 N ATOM 343 CA ASP A 25 -3.878 -4.599 -7.458 1.00 0.00 C ATOM 344 C ASP A 25 -5.399 -4.603 -7.536 1.00 0.00 C ATOM 345 O ASP A 25 -5.986 -4.405 -8.601 1.00 0.00 O ATOM 346 CB ASP A 25 -3.363 -6.039 -7.522 1.00 0.00 C ATOM 347 CG ASP A 25 -3.639 -6.701 -8.859 1.00 0.00 C ATOM 348 OD1 ASP A 25 -3.192 -6.168 -9.900 1.00 0.00 O ATOM 349 OD2 ASP A 25 -4.300 -7.763 -8.879 1.00 0.00 O ATOM 0 H ASP A 25 -3.190 -4.599 -5.476 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.476 -4.037 -8.301 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.290 -6.045 -7.333 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.830 -6.623 -6.729 1.00 0.00 H new ATOM 354 N THR A 26 -6.022 -4.917 -6.413 1.00 0.00 N ATOM 355 CA THR A 26 -7.465 -5.069 -6.345 1.00 0.00 C ATOM 356 C THR A 26 -8.131 -3.830 -5.759 1.00 0.00 C ATOM 357 O THR A 26 -9.326 -3.594 -5.960 1.00 0.00 O ATOM 358 CB THR A 26 -7.808 -6.284 -5.470 1.00 0.00 C ATOM 359 OG1 THR A 26 -6.870 -6.370 -4.383 1.00 0.00 O ATOM 360 CG2 THR A 26 -7.752 -7.561 -6.290 1.00 0.00 C ATOM 0 H THR A 26 -5.544 -5.073 -5.526 1.00 0.00 H new ATOM 0 HA THR A 26 -7.837 -5.211 -7.360 1.00 0.00 H new ATOM 0 HB THR A 26 -8.818 -6.163 -5.078 1.00 0.00 H new ATOM 0 HG1 THR A 26 -6.956 -5.577 -3.814 1.00 0.00 H new ATOM 0 HG21 THR A 26 -7.998 -8.412 -5.655 1.00 0.00 H new ATOM 0 HG22 THR A 26 -8.470 -7.500 -7.108 1.00 0.00 H new ATOM 0 HG23 THR A 26 -6.749 -7.689 -6.696 1.00 0.00 H new ATOM 368 N CYS A 27 -7.382 -3.135 -4.921 1.00 0.00 N ATOM 369 CA CYS A 27 -7.903 -2.026 -4.147 1.00 0.00 C ATOM 370 C CYS A 27 -7.337 -0.689 -4.643 1.00 0.00 C ATOM 371 O CYS A 27 -6.491 -0.666 -5.540 1.00 0.00 O ATOM 372 CB CYS A 27 -7.536 -2.279 -2.686 1.00 0.00 C ATOM 373 SG CYS A 27 -6.863 -3.956 -2.399 1.00 0.00 S ATOM 0 H CYS A 27 -6.393 -3.326 -4.759 1.00 0.00 H new ATOM 0 HA CYS A 27 -8.985 -1.960 -4.258 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.801 -1.539 -2.368 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.420 -2.137 -2.065 1.00 0.00 H new ATOM 0 HG CYS A 27 -6.573 -4.097 -1.140 1.00 0.00 H new ATOM 378 N PRO A 28 -7.876 0.445 -4.158 1.00 0.00 N ATOM 379 CA PRO A 28 -7.458 1.771 -4.607 1.00 0.00 C ATOM 380 C PRO A 28 -6.419 2.396 -3.675 1.00 0.00 C ATOM 381 O PRO A 28 -6.183 3.608 -3.703 1.00 0.00 O ATOM 382 CB PRO A 28 -8.767 2.551 -4.551 1.00 0.00 C ATOM 383 CG PRO A 28 -9.505 1.964 -3.391 1.00 0.00 C ATOM 384 CD PRO A 28 -9.028 0.535 -3.240 1.00 0.00 C ATOM 0 HA PRO A 28 -6.980 1.758 -5.587 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -8.588 3.617 -4.409 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -9.333 2.443 -5.476 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -9.311 2.533 -2.482 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -10.581 1.995 -3.563 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -8.737 0.318 -2.212 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.809 -0.177 -3.508 1.00 0.00 H new ATOM 392 N SER A 29 -5.855 1.576 -2.805 1.00 0.00 N ATOM 393 CA SER A 29 -4.919 2.053 -1.804 1.00 0.00 C ATOM 394 C SER A 29 -3.488 2.078 -2.329 1.00 0.00 C ATOM 395 O SER A 29 -3.178 1.500 -3.378 1.00 0.00 O ATOM 396 CB SER A 29 -5.000 1.164 -0.567 1.00 0.00 C ATOM 397 OG SER A 29 -5.820 0.035 -0.813 1.00 0.00 O ATOM 0 H SER A 29 -6.031 0.572 -2.773 1.00 0.00 H new ATOM 0 HA SER A 29 -5.194 3.076 -1.549 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.000 0.838 -0.282 1.00 0.00 H new ATOM 0 HB3 SER A 29 -5.400 1.734 0.271 1.00 0.00 H new ATOM 0 HG SER A 29 -5.267 -0.707 -1.135 1.00 0.00 H new ATOM 403 N SER A 30 -2.616 2.730 -1.576 1.00 0.00 N ATOM 404 CA SER A 30 -1.199 2.778 -1.888 1.00 0.00 C ATOM 405 C SER A 30 -0.410 2.366 -0.650 1.00 0.00 C ATOM 406 O SER A 30 -0.929 2.435 0.469 1.00 0.00 O ATOM 407 CB SER A 30 -0.802 4.186 -2.343 1.00 0.00 C ATOM 408 OG SER A 30 -1.950 4.995 -2.561 1.00 0.00 O ATOM 0 H SER A 30 -2.872 3.241 -0.731 1.00 0.00 H new ATOM 0 HA SER A 30 -0.976 2.090 -2.703 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.165 4.649 -1.590 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.217 4.124 -3.261 1.00 0.00 H new ATOM 0 HG SER A 30 -1.670 5.889 -2.849 1.00 0.00 H new ATOM 414 N TYR A 31 0.763 1.786 -0.850 1.00 0.00 N ATOM 415 CA TYR A 31 1.518 1.225 0.259 1.00 0.00 C ATOM 416 C TYR A 31 2.989 1.595 0.179 1.00 0.00 C ATOM 417 O TYR A 31 3.527 1.799 -0.901 1.00 0.00 O ATOM 418 CB TYR A 31 1.375 -0.294 0.265 1.00 0.00 C ATOM 419 CG TYR A 31 0.096 -0.771 0.904 1.00 0.00 C ATOM 420 CD1 TYR A 31 0.024 -0.983 2.270 1.00 0.00 C ATOM 421 CD2 TYR A 31 -1.042 -1.003 0.142 1.00 0.00 C ATOM 422 CE1 TYR A 31 -1.143 -1.414 2.862 1.00 0.00 C ATOM 423 CE2 TYR A 31 -2.214 -1.431 0.728 1.00 0.00 C ATOM 424 CZ TYR A 31 -2.259 -1.638 2.087 1.00 0.00 C ATOM 425 OH TYR A 31 -3.423 -2.065 2.680 1.00 0.00 O ATOM 0 H TYR A 31 1.210 1.692 -1.762 1.00 0.00 H new ATOM 0 HA TYR A 31 1.114 1.641 1.182 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.419 -0.660 -0.761 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.222 -0.729 0.795 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.897 -0.808 2.882 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.008 -0.846 -0.926 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.182 -1.575 3.929 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.092 -1.603 0.123 1.00 0.00 H new ATOM 0 HH TYR A 31 -3.844 -2.749 2.119 1.00 0.00 H new ATOM 435 N HIS A 32 3.659 1.551 1.319 1.00 0.00 N ATOM 436 CA HIS A 32 5.100 1.739 1.362 1.00 0.00 C ATOM 437 C HIS A 32 5.772 0.381 1.429 1.00 0.00 C ATOM 438 O HIS A 32 5.252 -0.536 2.064 1.00 0.00 O ATOM 439 CB HIS A 32 5.508 2.569 2.579 1.00 0.00 C ATOM 440 CG HIS A 32 5.510 4.045 2.345 1.00 0.00 C ATOM 441 ND1 HIS A 32 4.867 4.903 3.195 1.00 0.00 N ATOM 442 CD2 HIS A 32 6.090 4.767 1.355 1.00 0.00 C ATOM 443 CE1 HIS A 32 5.059 6.113 2.722 1.00 0.00 C ATOM 444 NE2 HIS A 32 5.798 6.085 1.602 1.00 0.00 N ATOM 0 H HIS A 32 3.227 1.386 2.228 1.00 0.00 H new ATOM 0 HA HIS A 32 5.411 2.273 0.464 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.829 2.344 3.401 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.505 2.262 2.896 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.670 4.380 0.531 1.00 0.00 H new ATOM 0 HE1 HIS A 32 4.672 7.014 3.175 1.00 0.00 H new ATOM 0 HE2 HIS A 32 6.087 6.888 1.043 1.00 0.00 H new ATOM 452 N ILE A 33 6.929 0.255 0.801 1.00 0.00 N ATOM 453 CA ILE A 33 7.652 -1.012 0.789 1.00 0.00 C ATOM 454 C ILE A 33 8.199 -1.364 2.173 1.00 0.00 C ATOM 455 O ILE A 33 8.665 -2.478 2.394 1.00 0.00 O ATOM 456 CB ILE A 33 8.814 -1.004 -0.228 1.00 0.00 C ATOM 457 CG1 ILE A 33 9.431 0.392 -0.342 1.00 0.00 C ATOM 458 CG2 ILE A 33 8.327 -1.484 -1.586 1.00 0.00 C ATOM 459 CD1 ILE A 33 10.775 0.404 -1.043 1.00 0.00 C ATOM 0 H ILE A 33 7.389 1.010 0.293 1.00 0.00 H new ATOM 0 HA ILE A 33 6.928 -1.770 0.489 1.00 0.00 H new ATOM 0 HB ILE A 33 9.586 -1.686 0.128 1.00 0.00 H new ATOM 0 HG12 ILE A 33 8.743 1.042 -0.882 1.00 0.00 H new ATOM 0 HG13 ILE A 33 9.548 0.812 0.657 1.00 0.00 H new ATOM 0 HG21 ILE A 33 9.156 -1.474 -2.294 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.939 -2.499 -1.496 1.00 0.00 H new ATOM 0 HG23 ILE A 33 7.536 -0.824 -1.943 1.00 0.00 H new ATOM 0 HD11 ILE A 33 11.153 1.425 -1.088 1.00 0.00 H new ATOM 0 HD12 ILE A 33 11.479 -0.219 -0.491 1.00 0.00 H new ATOM 0 HD13 ILE A 33 10.661 0.014 -2.055 1.00 0.00 H new ATOM 470 N HIS A 34 8.142 -0.409 3.097 1.00 0.00 N ATOM 471 CA HIS A 34 8.645 -0.623 4.451 1.00 0.00 C ATOM 472 C HIS A 34 7.543 -0.411 5.487 1.00 0.00 C ATOM 473 O HIS A 34 7.800 -0.450 6.687 1.00 0.00 O ATOM 474 CB HIS A 34 9.832 0.305 4.780 1.00 0.00 C ATOM 475 CG HIS A 34 10.299 1.170 3.646 1.00 0.00 C ATOM 476 ND1 HIS A 34 11.511 0.953 3.035 1.00 0.00 N ATOM 477 CD2 HIS A 34 9.696 2.235 3.062 1.00 0.00 C ATOM 478 CE1 HIS A 34 11.617 1.880 2.101 1.00 0.00 C ATOM 479 NE2 HIS A 34 10.543 2.677 2.080 1.00 0.00 N ATOM 0 H HIS A 34 7.753 0.520 2.933 1.00 0.00 H new ATOM 0 HA HIS A 34 8.990 -1.656 4.492 1.00 0.00 H new ATOM 0 HB2 HIS A 34 9.550 0.948 5.614 1.00 0.00 H new ATOM 0 HB3 HIS A 34 10.668 -0.307 5.118 1.00 0.00 H new ATOM 0 HD2 HIS A 34 8.735 2.654 3.321 1.00 0.00 H new ATOM 0 HE1 HIS A 34 12.463 1.982 1.438 1.00 0.00 H new ATOM 0 HE2 HIS A 34 10.385 3.465 1.452 1.00 0.00 H new ATOM 487 N CYS A 35 6.311 -0.223 5.027 1.00 0.00 N ATOM 488 CA CYS A 35 5.192 -0.036 5.939 1.00 0.00 C ATOM 489 C CYS A 35 4.356 -1.309 6.039 1.00 0.00 C ATOM 490 O CYS A 35 3.341 -1.348 6.731 1.00 0.00 O ATOM 491 CB CYS A 35 4.332 1.150 5.493 1.00 0.00 C ATOM 492 SG CYS A 35 4.982 2.772 6.021 1.00 0.00 S ATOM 0 H CYS A 35 6.064 -0.196 4.038 1.00 0.00 H new ATOM 0 HA CYS A 35 5.588 0.183 6.931 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.250 1.139 4.406 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.325 1.026 5.890 1.00 0.00 H new ATOM 0 HG CYS A 35 4.964 3.595 5.015 1.00 0.00 H new ATOM 497 N LEU A 36 4.830 -2.367 5.400 1.00 0.00 N ATOM 498 CA LEU A 36 4.177 -3.665 5.476 1.00 0.00 C ATOM 499 C LEU A 36 4.932 -4.573 6.433 1.00 0.00 C ATOM 500 O LEU A 36 6.041 -4.244 6.862 1.00 0.00 O ATOM 501 CB LEU A 36 4.119 -4.312 4.091 1.00 0.00 C ATOM 502 CG LEU A 36 3.572 -3.417 2.983 1.00 0.00 C ATOM 503 CD1 LEU A 36 4.259 -3.721 1.663 1.00 0.00 C ATOM 504 CD2 LEU A 36 2.069 -3.595 2.856 1.00 0.00 C ATOM 0 H LEU A 36 5.669 -2.352 4.820 1.00 0.00 H new ATOM 0 HA LEU A 36 3.161 -3.521 5.843 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.123 -4.634 3.815 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.502 -5.209 4.151 1.00 0.00 H new ATOM 0 HG LEU A 36 3.777 -2.379 3.243 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.856 -3.073 0.885 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.330 -3.546 1.762 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.085 -4.763 1.394 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.692 -2.951 2.062 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.845 -4.635 2.617 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.590 -3.328 3.798 1.00 0.00 H new ATOM 516 N ARG A 37 4.367 -5.739 6.710 1.00 0.00 N ATOM 517 CA ARG A 37 5.035 -6.727 7.546 1.00 0.00 C ATOM 518 C ARG A 37 6.208 -7.360 6.783 1.00 0.00 C ATOM 519 O ARG A 37 7.361 -7.198 7.186 1.00 0.00 O ATOM 520 CB ARG A 37 4.048 -7.794 8.032 1.00 0.00 C ATOM 521 CG ARG A 37 3.021 -7.269 9.021 1.00 0.00 C ATOM 522 CD ARG A 37 3.629 -7.058 10.400 1.00 0.00 C ATOM 523 NE ARG A 37 3.381 -5.709 10.908 1.00 0.00 N ATOM 524 CZ ARG A 37 4.318 -4.769 11.019 1.00 0.00 C ATOM 525 NH1 ARG A 37 5.589 -5.055 10.741 1.00 0.00 N ATOM 526 NH2 ARG A 37 3.987 -3.553 11.441 1.00 0.00 N ATOM 0 H ARG A 37 3.449 -6.024 6.369 1.00 0.00 H new ATOM 0 HA ARG A 37 5.432 -6.224 8.428 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.529 -8.215 7.171 1.00 0.00 H new ATOM 0 HB3 ARG A 37 4.605 -8.607 8.497 1.00 0.00 H new ATOM 0 HG2 ARG A 37 2.611 -6.328 8.655 1.00 0.00 H new ATOM 0 HG3 ARG A 37 2.191 -7.972 9.092 1.00 0.00 H new ATOM 0 HD2 ARG A 37 3.215 -7.789 11.095 1.00 0.00 H new ATOM 0 HD3 ARG A 37 4.703 -7.236 10.354 1.00 0.00 H new ATOM 0 HE ARG A 37 2.431 -5.473 11.195 1.00 0.00 H new ATOM 0 HH11 ARG A 37 5.847 -5.996 10.442 1.00 0.00 H new ATOM 0 HH12 ARG A 37 6.305 -4.333 10.827 1.00 0.00 H new ATOM 0 HH21 ARG A 37 3.018 -3.342 11.679 1.00 0.00 H new ATOM 0 HH22 ARG A 37 4.702 -2.831 11.527 1.00 0.00 H new ATOM 540 N PRO A 38 5.965 -7.980 5.604 1.00 0.00 N ATOM 541 CA PRO A 38 7.033 -8.483 4.755 1.00 0.00 C ATOM 542 C PRO A 38 7.601 -7.369 3.882 1.00 0.00 C ATOM 543 O PRO A 38 7.130 -7.136 2.765 1.00 0.00 O ATOM 544 CB PRO A 38 6.341 -9.551 3.894 1.00 0.00 C ATOM 545 CG PRO A 38 4.869 -9.418 4.153 1.00 0.00 C ATOM 546 CD PRO A 38 4.669 -8.154 4.946 1.00 0.00 C ATOM 0 HA PRO A 38 7.875 -8.878 5.324 1.00 0.00 H new ATOM 0 HB2 PRO A 38 6.564 -9.402 2.838 1.00 0.00 H new ATOM 0 HB3 PRO A 38 6.693 -10.549 4.157 1.00 0.00 H new ATOM 0 HG2 PRO A 38 4.316 -9.375 3.215 1.00 0.00 H new ATOM 0 HG3 PRO A 38 4.496 -10.281 4.704 1.00 0.00 H new ATOM 0 HD2 PRO A 38 4.424 -7.308 4.304 1.00 0.00 H new ATOM 0 HD3 PRO A 38 3.858 -8.253 5.668 1.00 0.00 H new ATOM 554 N ALA A 39 8.507 -6.594 4.460 1.00 0.00 N ATOM 555 CA ALA A 39 9.040 -5.412 3.800 1.00 0.00 C ATOM 556 C ALA A 39 9.880 -5.779 2.578 1.00 0.00 C ATOM 557 O ALA A 39 10.567 -6.802 2.561 1.00 0.00 O ATOM 558 CB ALA A 39 9.862 -4.587 4.779 1.00 0.00 C ATOM 0 H ALA A 39 8.890 -6.764 5.390 1.00 0.00 H new ATOM 0 HA ALA A 39 8.195 -4.816 3.453 1.00 0.00 H new ATOM 0 HB1 ALA A 39 10.255 -3.706 4.272 1.00 0.00 H new ATOM 0 HB2 ALA A 39 9.231 -4.276 5.612 1.00 0.00 H new ATOM 0 HB3 ALA A 39 10.690 -5.188 5.156 1.00 0.00 H new ATOM 564 N LEU A 40 9.852 -4.909 1.582 1.00 0.00 N ATOM 565 CA LEU A 40 10.638 -5.097 0.376 1.00 0.00 C ATOM 566 C LEU A 40 11.778 -4.090 0.349 1.00 0.00 C ATOM 567 O LEU A 40 11.620 -2.956 0.798 1.00 0.00 O ATOM 568 CB LEU A 40 9.758 -4.930 -0.867 1.00 0.00 C ATOM 569 CG LEU A 40 8.581 -5.905 -0.966 1.00 0.00 C ATOM 570 CD1 LEU A 40 7.260 -5.167 -0.801 1.00 0.00 C ATOM 571 CD2 LEU A 40 8.615 -6.649 -2.291 1.00 0.00 C ATOM 0 H LEU A 40 9.288 -4.059 1.587 1.00 0.00 H new ATOM 0 HA LEU A 40 11.049 -6.107 0.374 1.00 0.00 H new ATOM 0 HB2 LEU A 40 9.369 -3.912 -0.883 1.00 0.00 H new ATOM 0 HB3 LEU A 40 10.382 -5.047 -1.753 1.00 0.00 H new ATOM 0 HG LEU A 40 8.670 -6.634 -0.160 1.00 0.00 H new ATOM 0 HD11 LEU A 40 6.435 -5.876 -0.874 1.00 0.00 H new ATOM 0 HD12 LEU A 40 7.234 -4.680 0.174 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.163 -4.415 -1.584 1.00 0.00 H new ATOM 0 HD21 LEU A 40 7.771 -7.337 -2.344 1.00 0.00 H new ATOM 0 HD22 LEU A 40 8.552 -5.934 -3.111 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.546 -7.210 -2.369 1.00 0.00 H new ATOM 583 N TYR A 41 12.930 -4.511 -0.149 1.00 0.00 N ATOM 584 CA TYR A 41 14.098 -3.644 -0.211 1.00 0.00 C ATOM 585 C TYR A 41 14.202 -2.997 -1.585 1.00 0.00 C ATOM 586 O TYR A 41 15.101 -2.197 -1.849 1.00 0.00 O ATOM 587 CB TYR A 41 15.367 -4.437 0.104 1.00 0.00 C ATOM 588 CG TYR A 41 15.702 -4.491 1.580 1.00 0.00 C ATOM 589 CD1 TYR A 41 14.772 -4.109 2.538 1.00 0.00 C ATOM 590 CD2 TYR A 41 16.948 -4.924 2.014 1.00 0.00 C ATOM 591 CE1 TYR A 41 15.071 -4.158 3.884 1.00 0.00 C ATOM 592 CE2 TYR A 41 17.257 -4.975 3.360 1.00 0.00 C ATOM 593 CZ TYR A 41 16.314 -4.591 4.292 1.00 0.00 C ATOM 594 OH TYR A 41 16.614 -4.644 5.634 1.00 0.00 O ATOM 0 H TYR A 41 13.082 -5.450 -0.517 1.00 0.00 H new ATOM 0 HA TYR A 41 13.988 -2.857 0.536 1.00 0.00 H new ATOM 0 HB2 TYR A 41 15.251 -5.454 -0.270 1.00 0.00 H new ATOM 0 HB3 TYR A 41 16.205 -3.993 -0.433 1.00 0.00 H new ATOM 0 HD1 TYR A 41 13.797 -3.767 2.224 1.00 0.00 H new ATOM 0 HD2 TYR A 41 17.688 -5.226 1.288 1.00 0.00 H new ATOM 0 HE1 TYR A 41 14.334 -3.858 4.615 1.00 0.00 H new ATOM 0 HE2 TYR A 41 18.231 -5.313 3.681 1.00 0.00 H new ATOM 0 HH TYR A 41 17.530 -4.972 5.752 1.00 0.00 H new ATOM 604 N GLU A 42 13.236 -3.308 -2.431 1.00 0.00 N ATOM 605 CA GLU A 42 13.145 -2.721 -3.754 1.00 0.00 C ATOM 606 C GLU A 42 11.689 -2.422 -4.079 1.00 0.00 C ATOM 607 O GLU A 42 10.784 -2.984 -3.457 1.00 0.00 O ATOM 608 CB GLU A 42 13.739 -3.664 -4.803 1.00 0.00 C ATOM 609 CG GLU A 42 15.082 -3.204 -5.340 1.00 0.00 C ATOM 610 CD GLU A 42 15.119 -3.160 -6.851 1.00 0.00 C ATOM 611 OE1 GLU A 42 14.039 -3.141 -7.481 1.00 0.00 O ATOM 612 OE2 GLU A 42 16.231 -3.140 -7.416 1.00 0.00 O ATOM 0 H GLU A 42 12.493 -3.974 -2.219 1.00 0.00 H new ATOM 0 HA GLU A 42 13.715 -1.792 -3.769 1.00 0.00 H new ATOM 0 HB2 GLU A 42 13.852 -4.656 -4.366 1.00 0.00 H new ATOM 0 HB3 GLU A 42 13.038 -3.759 -5.633 1.00 0.00 H new ATOM 0 HG2 GLU A 42 15.307 -2.213 -4.946 1.00 0.00 H new ATOM 0 HG3 GLU A 42 15.862 -3.875 -4.980 1.00 0.00 H new ATOM 619 N VAL A 43 11.462 -1.532 -5.028 1.00 0.00 N ATOM 620 CA VAL A 43 10.109 -1.159 -5.409 1.00 0.00 C ATOM 621 C VAL A 43 9.680 -1.889 -6.675 1.00 0.00 C ATOM 622 O VAL A 43 10.176 -1.600 -7.764 1.00 0.00 O ATOM 623 CB VAL A 43 9.969 0.363 -5.637 1.00 0.00 C ATOM 624 CG1 VAL A 43 8.504 0.772 -5.610 1.00 0.00 C ATOM 625 CG2 VAL A 43 10.762 1.147 -4.602 1.00 0.00 C ATOM 0 H VAL A 43 12.196 -1.053 -5.550 1.00 0.00 H new ATOM 0 HA VAL A 43 9.463 -1.447 -4.580 1.00 0.00 H new ATOM 0 HB VAL A 43 10.377 0.596 -6.620 1.00 0.00 H new ATOM 0 HG11 VAL A 43 8.423 1.847 -5.772 1.00 0.00 H new ATOM 0 HG12 VAL A 43 7.965 0.245 -6.397 1.00 0.00 H new ATOM 0 HG13 VAL A 43 8.073 0.518 -4.642 1.00 0.00 H new ATOM 0 HG21 VAL A 43 10.645 2.215 -4.787 1.00 0.00 H new ATOM 0 HG22 VAL A 43 10.393 0.909 -3.604 1.00 0.00 H new ATOM 0 HG23 VAL A 43 11.816 0.880 -4.673 1.00 0.00 H new ATOM 635 N PRO A 44 8.728 -2.827 -6.547 1.00 0.00 N ATOM 636 CA PRO A 44 8.177 -3.560 -7.689 1.00 0.00 C ATOM 637 C PRO A 44 7.354 -2.649 -8.598 1.00 0.00 C ATOM 638 O PRO A 44 7.162 -1.466 -8.301 1.00 0.00 O ATOM 639 CB PRO A 44 7.278 -4.627 -7.050 1.00 0.00 C ATOM 640 CG PRO A 44 7.619 -4.623 -5.597 1.00 0.00 C ATOM 641 CD PRO A 44 8.098 -3.236 -5.288 1.00 0.00 C ATOM 0 HA PRO A 44 8.961 -3.981 -8.319 1.00 0.00 H new ATOM 0 HB2 PRO A 44 6.224 -4.396 -7.206 1.00 0.00 H new ATOM 0 HB3 PRO A 44 7.458 -5.607 -7.492 1.00 0.00 H new ATOM 0 HG2 PRO A 44 6.750 -4.879 -4.992 1.00 0.00 H new ATOM 0 HG3 PRO A 44 8.390 -5.361 -5.375 1.00 0.00 H new ATOM 0 HD2 PRO A 44 7.276 -2.575 -5.013 1.00 0.00 H new ATOM 0 HD3 PRO A 44 8.806 -3.227 -4.459 1.00 0.00 H new ATOM 649 N ASP A 45 6.857 -3.204 -9.691 1.00 0.00 N ATOM 650 CA ASP A 45 6.062 -2.437 -10.642 1.00 0.00 C ATOM 651 C ASP A 45 4.594 -2.433 -10.233 1.00 0.00 C ATOM 652 O ASP A 45 4.258 -2.775 -9.098 1.00 0.00 O ATOM 653 CB ASP A 45 6.216 -3.022 -12.051 1.00 0.00 C ATOM 654 CG ASP A 45 6.531 -1.963 -13.084 1.00 0.00 C ATOM 655 OD1 ASP A 45 7.636 -1.381 -13.028 1.00 0.00 O ATOM 656 OD2 ASP A 45 5.681 -1.707 -13.961 1.00 0.00 O ATOM 0 H ASP A 45 6.989 -4.183 -9.944 1.00 0.00 H new ATOM 0 HA ASP A 45 6.423 -1.408 -10.644 1.00 0.00 H new ATOM 0 HB2 ASP A 45 7.010 -3.769 -12.047 1.00 0.00 H new ATOM 0 HB3 ASP A 45 5.296 -3.536 -12.330 1.00 0.00 H new ATOM 661 N GLY A 46 3.714 -2.141 -11.186 1.00 0.00 N ATOM 662 CA GLY A 46 2.285 -2.186 -10.928 1.00 0.00 C ATOM 663 C GLY A 46 1.742 -3.601 -10.991 1.00 0.00 C ATOM 664 O GLY A 46 0.609 -3.831 -11.418 1.00 0.00 O ATOM 0 H GLY A 46 3.966 -1.873 -12.137 1.00 0.00 H new ATOM 0 HA2 GLY A 46 2.080 -1.762 -9.945 1.00 0.00 H new ATOM 0 HA3 GLY A 46 1.765 -1.565 -11.657 1.00 0.00 H new ATOM 668 N GLU A 47 2.562 -4.548 -10.571 1.00 0.00 N ATOM 669 CA GLU A 47 2.187 -5.951 -10.555 1.00 0.00 C ATOM 670 C GLU A 47 2.430 -6.523 -9.172 1.00 0.00 C ATOM 671 O GLU A 47 3.307 -7.365 -8.982 1.00 0.00 O ATOM 672 CB GLU A 47 2.999 -6.729 -11.589 1.00 0.00 C ATOM 673 CG GLU A 47 2.868 -6.190 -12.999 1.00 0.00 C ATOM 674 CD GLU A 47 3.179 -7.238 -14.040 1.00 0.00 C ATOM 675 OE1 GLU A 47 2.294 -8.063 -14.337 1.00 0.00 O ATOM 676 OE2 GLU A 47 4.313 -7.244 -14.560 1.00 0.00 O ATOM 0 H GLU A 47 3.506 -4.366 -10.231 1.00 0.00 H new ATOM 0 HA GLU A 47 1.130 -6.039 -10.805 1.00 0.00 H new ATOM 0 HB2 GLU A 47 4.050 -6.713 -11.300 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.681 -7.772 -11.577 1.00 0.00 H new ATOM 0 HG2 GLU A 47 1.855 -5.818 -13.151 1.00 0.00 H new ATOM 0 HG3 GLU A 47 3.541 -5.342 -13.126 1.00 0.00 H new ATOM 683 N TRP A 48 1.736 -5.975 -8.193 1.00 0.00 N ATOM 684 CA TRP A 48 1.951 -6.351 -6.808 1.00 0.00 C ATOM 685 C TRP A 48 0.620 -6.511 -6.084 1.00 0.00 C ATOM 686 O TRP A 48 -0.266 -5.662 -6.200 1.00 0.00 O ATOM 687 CB TRP A 48 2.815 -5.287 -6.119 1.00 0.00 C ATOM 688 CG TRP A 48 2.910 -5.440 -4.632 1.00 0.00 C ATOM 689 CD1 TRP A 48 3.671 -6.343 -3.950 1.00 0.00 C ATOM 690 CD2 TRP A 48 2.225 -4.662 -3.643 1.00 0.00 C ATOM 691 NE1 TRP A 48 3.500 -6.178 -2.597 1.00 0.00 N ATOM 692 CE2 TRP A 48 2.619 -5.152 -2.384 1.00 0.00 C ATOM 693 CE3 TRP A 48 1.320 -3.597 -3.700 1.00 0.00 C ATOM 694 CZ2 TRP A 48 2.135 -4.615 -1.194 1.00 0.00 C ATOM 695 CZ3 TRP A 48 0.842 -3.067 -2.518 1.00 0.00 C ATOM 696 CH2 TRP A 48 1.251 -3.575 -1.280 1.00 0.00 C ATOM 0 H TRP A 48 1.016 -5.266 -8.331 1.00 0.00 H new ATOM 0 HA TRP A 48 2.469 -7.309 -6.774 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.819 -5.322 -6.541 1.00 0.00 H new ATOM 0 HB3 TRP A 48 2.408 -4.302 -6.346 1.00 0.00 H new ATOM 0 HD1 TRP A 48 4.314 -7.080 -4.407 1.00 0.00 H new ATOM 0 HE1 TRP A 48 3.955 -6.730 -1.870 1.00 0.00 H new ATOM 0 HE3 TRP A 48 1.001 -3.197 -4.651 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 2.447 -5.006 -0.237 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 0.141 -2.246 -2.550 1.00 0.00 H new ATOM 0 HH2 TRP A 48 0.860 -3.137 -0.373 1.00 0.00 H new ATOM 707 N GLN A 49 0.492 -7.584 -5.320 1.00 0.00 N ATOM 708 CA GLN A 49 -0.706 -7.812 -4.539 1.00 0.00 C ATOM 709 C GLN A 49 -0.413 -7.629 -3.060 1.00 0.00 C ATOM 710 O GLN A 49 0.606 -8.097 -2.546 1.00 0.00 O ATOM 711 CB GLN A 49 -1.281 -9.198 -4.812 1.00 0.00 C ATOM 712 CG GLN A 49 -2.408 -9.179 -5.833 1.00 0.00 C ATOM 713 CD GLN A 49 -3.779 -8.996 -5.204 1.00 0.00 C ATOM 714 OE1 GLN A 49 -3.977 -7.901 -4.477 1.00 0.00 O flip ATOM 715 NE2 GLN A 49 -4.661 -9.837 -5.372 1.00 0.00 N flip ATOM 0 H GLN A 49 1.204 -8.308 -5.226 1.00 0.00 H new ATOM 0 HA GLN A 49 -1.455 -7.078 -4.836 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -0.485 -9.852 -5.168 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -1.650 -9.623 -3.879 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.231 -8.373 -6.545 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -2.395 -10.112 -6.397 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.474 -10.666 -5.936 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -5.579 -9.705 -4.947 1.00 0.00 H new ATOM 724 N CYS A 50 -1.248 -6.831 -2.427 1.00 0.00 N ATOM 725 CA CYS A 50 -1.061 -6.412 -1.058 1.00 0.00 C ATOM 726 C CYS A 50 -1.249 -7.560 -0.069 1.00 0.00 C ATOM 727 O CYS A 50 -2.237 -8.292 -0.130 1.00 0.00 O ATOM 728 CB CYS A 50 -2.082 -5.324 -0.797 1.00 0.00 C ATOM 729 SG CYS A 50 -3.445 -5.358 -2.005 1.00 0.00 S ATOM 0 H CYS A 50 -2.090 -6.450 -2.859 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.041 -6.056 -0.917 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.486 -5.441 0.208 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -1.591 -4.351 -0.832 1.00 0.00 H new ATOM 0 HG CYS A 50 -3.838 -4.143 -2.250 1.00 0.00 H new ATOM 734 N PRO A 51 -0.357 -7.658 0.923 1.00 0.00 N ATOM 735 CA PRO A 51 -0.466 -8.636 1.993 1.00 0.00 C ATOM 736 C PRO A 51 -1.347 -8.127 3.135 1.00 0.00 C ATOM 737 O PRO A 51 -1.375 -8.703 4.221 1.00 0.00 O ATOM 738 CB PRO A 51 0.982 -8.792 2.448 1.00 0.00 C ATOM 739 CG PRO A 51 1.618 -7.464 2.191 1.00 0.00 C ATOM 740 CD PRO A 51 0.811 -6.781 1.111 1.00 0.00 C ATOM 0 HA PRO A 51 -0.929 -9.570 1.674 1.00 0.00 H new ATOM 0 HB2 PRO A 51 1.037 -9.057 3.504 1.00 0.00 H new ATOM 0 HB3 PRO A 51 1.486 -9.584 1.894 1.00 0.00 H new ATOM 0 HG2 PRO A 51 1.631 -6.862 3.100 1.00 0.00 H new ATOM 0 HG3 PRO A 51 2.654 -7.589 1.876 1.00 0.00 H new ATOM 0 HD2 PRO A 51 0.511 -5.777 1.413 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.385 -6.679 0.190 1.00 0.00 H new ATOM 748 N ARG A 52 -2.043 -7.023 2.883 1.00 0.00 N ATOM 749 CA ARG A 52 -2.905 -6.407 3.882 1.00 0.00 C ATOM 750 C ARG A 52 -4.373 -6.585 3.507 1.00 0.00 C ATOM 751 O ARG A 52 -5.079 -7.404 4.102 1.00 0.00 O ATOM 752 CB ARG A 52 -2.577 -4.919 4.014 1.00 0.00 C ATOM 753 CG ARG A 52 -2.761 -4.373 5.420 1.00 0.00 C ATOM 754 CD ARG A 52 -1.844 -3.189 5.674 1.00 0.00 C ATOM 755 NE ARG A 52 -2.014 -2.630 7.013 1.00 0.00 N ATOM 756 CZ ARG A 52 -1.027 -2.526 7.899 1.00 0.00 C ATOM 757 NH1 ARG A 52 0.187 -2.971 7.597 1.00 0.00 N ATOM 758 NH2 ARG A 52 -1.252 -1.978 9.083 1.00 0.00 N ATOM 0 H ARG A 52 -2.025 -6.534 1.988 1.00 0.00 H new ATOM 0 HA ARG A 52 -2.729 -6.897 4.839 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -1.545 -4.755 3.703 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -3.210 -4.355 3.329 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -3.798 -4.070 5.562 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -2.556 -5.158 6.148 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -0.808 -3.501 5.542 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -2.041 -2.415 4.932 1.00 0.00 H new ATOM 0 HE ARG A 52 -2.941 -2.301 7.284 1.00 0.00 H new ATOM 0 HH11 ARG A 52 0.363 -3.393 6.685 1.00 0.00 H new ATOM 0 HH12 ARG A 52 0.943 -2.891 8.277 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -2.183 -1.635 9.317 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -0.494 -1.899 9.761 1.00 0.00 H new