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 -155:sc= 0.878! USER MOD Set 1.2: A 26 THR OG1 : rot 76:sc= 1.85 USER MOD Set 1.3: A 27 CYS SG : rot 180:sc= 1.73 USER MOD Set 1.4: A 29 SER OG : rot 164:sc= 1.76 USER MOD Set 1.5: A 49 GLN : amide:sc= 1.33 K(o=7.8,f=4.4) USER MOD Set 1.6: A 50 CYS SG : rot -96:sc= 0.281! USER MOD Set 2.1: A 12 CYS SG : rot 154:sc= -6.07! USER MOD Set 2.2: A 15 CYS SG : rot 85:sc= 0.497 USER MOD Set 2.3: A 32 HIS : no HD1:sc= -1.7 X(o=-16,f=-16) USER MOD Set 2.4: A 35 CYS SG : rot -118:sc= -8.85! USER MOD Single : A 9 MET CE :methyl -151:sc= -2.36! (180deg=-4.96!) 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 -170:sc= -0.394 USER MOD Single : A 31 TYR OH : rot 180:sc= -0.755! USER MOD Single : A 34 HIS : no HD1:sc= -0.709 K(o=-0.71,f=-4.2!) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N MET A 9 -8.315 5.697 -2.386 1.00 0.00 N ATOM 108 CA MET A 9 -7.145 6.030 -1.580 1.00 0.00 C ATOM 109 C MET A 9 -6.210 6.983 -2.313 1.00 0.00 C ATOM 110 O MET A 9 -6.567 7.539 -3.354 1.00 0.00 O ATOM 111 CB MET A 9 -6.392 4.766 -1.165 1.00 0.00 C ATOM 112 CG MET A 9 -6.720 4.307 0.241 1.00 0.00 C ATOM 113 SD MET A 9 -5.376 3.382 1.002 1.00 0.00 S ATOM 114 CE MET A 9 -5.115 4.364 2.475 1.00 0.00 C ATOM 0 HA MET A 9 -7.504 6.535 -0.683 1.00 0.00 H new ATOM 0 HB2 MET A 9 -6.628 3.965 -1.865 1.00 0.00 H new ATOM 0 HB3 MET A 9 -5.320 4.949 -1.239 1.00 0.00 H new ATOM 0 HG2 MET A 9 -6.952 5.176 0.857 1.00 0.00 H new ATOM 0 HG3 MET A 9 -7.615 3.685 0.216 1.00 0.00 H new ATOM 0 HE1 MET A 9 -4.072 4.287 2.784 1.00 0.00 H new ATOM 0 HE2 MET A 9 -5.355 5.406 2.265 1.00 0.00 H new ATOM 0 HE3 MET A 9 -5.758 3.998 3.275 1.00 0.00 H new ATOM 124 N GLU A 10 -5.012 7.157 -1.765 1.00 0.00 N ATOM 125 CA GLU A 10 -4.007 8.053 -2.338 1.00 0.00 C ATOM 126 C GLU A 10 -2.737 8.045 -1.491 1.00 0.00 C ATOM 127 O GLU A 10 -1.642 8.284 -2.000 1.00 0.00 O ATOM 128 CB GLU A 10 -4.541 9.488 -2.431 1.00 0.00 C ATOM 129 CG GLU A 10 -4.160 10.198 -3.722 1.00 0.00 C ATOM 130 CD GLU A 10 -5.295 10.243 -4.725 1.00 0.00 C ATOM 131 OE1 GLU A 10 -6.399 10.698 -4.362 1.00 0.00 O ATOM 132 OE2 GLU A 10 -5.093 9.818 -5.883 1.00 0.00 O ATOM 0 H GLU A 10 -4.708 6.684 -0.914 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.777 7.693 -3.341 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.627 9.469 -2.344 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.164 10.063 -1.585 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.844 11.216 -3.492 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.305 9.692 -4.170 1.00 0.00 H new ATOM 139 N PHE A 11 -2.906 7.891 -0.183 1.00 0.00 N ATOM 140 CA PHE A 11 -1.791 7.973 0.751 1.00 0.00 C ATOM 141 C PHE A 11 -1.637 6.673 1.544 1.00 0.00 C ATOM 142 O PHE A 11 -2.555 5.858 1.589 1.00 0.00 O ATOM 143 CB PHE A 11 -1.996 9.158 1.706 1.00 0.00 C ATOM 144 CG PHE A 11 -3.184 9.014 2.623 1.00 0.00 C ATOM 145 CD1 PHE A 11 -4.474 8.980 2.117 1.00 0.00 C ATOM 146 CD2 PHE A 11 -3.007 8.908 3.992 1.00 0.00 C ATOM 147 CE1 PHE A 11 -5.561 8.842 2.957 1.00 0.00 C ATOM 148 CE2 PHE A 11 -4.091 8.772 4.839 1.00 0.00 C ATOM 149 CZ PHE A 11 -5.370 8.737 4.320 1.00 0.00 C ATOM 0 H PHE A 11 -3.809 7.708 0.256 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.876 8.127 0.179 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.098 9.283 2.310 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.113 10.068 1.118 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -4.631 9.063 1.052 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.009 8.932 4.404 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -6.560 8.816 2.548 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -3.938 8.693 5.905 1.00 0.00 H new ATOM 0 HZ PHE A 11 -6.219 8.628 4.979 1.00 0.00 H new ATOM 159 N CYS A 12 -0.468 6.489 2.155 1.00 0.00 N ATOM 160 CA CYS A 12 -0.184 5.298 2.953 1.00 0.00 C ATOM 161 C CYS A 12 -1.118 5.203 4.153 1.00 0.00 C ATOM 162 O CYS A 12 -1.464 6.211 4.764 1.00 0.00 O ATOM 163 CB CYS A 12 1.259 5.320 3.457 1.00 0.00 C ATOM 164 SG CYS A 12 2.481 4.735 2.268 1.00 0.00 S ATOM 0 H CYS A 12 0.303 7.155 2.112 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.338 4.433 2.308 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.513 6.340 3.747 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.325 4.708 4.356 1.00 0.00 H new ATOM 0 HG CYS A 12 3.635 5.271 2.533 1.00 0.00 H new ATOM 170 N ARG A 13 -1.482 3.981 4.518 1.00 0.00 N ATOM 171 CA ARG A 13 -2.369 3.752 5.657 1.00 0.00 C ATOM 172 C ARG A 13 -1.675 4.067 6.988 1.00 0.00 C ATOM 173 O ARG A 13 -2.335 4.324 7.992 1.00 0.00 O ATOM 174 CB ARG A 13 -2.869 2.306 5.656 1.00 0.00 C ATOM 175 CG ARG A 13 -4.195 2.128 4.937 1.00 0.00 C ATOM 176 CD ARG A 13 -4.406 0.691 4.492 1.00 0.00 C ATOM 177 NE ARG A 13 -5.479 0.047 5.244 1.00 0.00 N ATOM 178 CZ ARG A 13 -5.339 -1.088 5.921 1.00 0.00 C ATOM 179 NH1 ARG A 13 -4.218 -1.787 5.815 1.00 0.00 N ATOM 180 NH2 ARG A 13 -6.335 -1.542 6.669 1.00 0.00 N ATOM 0 H ARG A 13 -1.178 3.131 4.043 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.218 4.428 5.555 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.120 1.670 5.184 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.974 1.965 6.686 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -5.009 2.428 5.597 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.229 2.786 4.069 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.643 0.670 3.428 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.481 0.129 4.623 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.394 0.497 5.250 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.464 -1.454 5.214 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.109 -2.658 6.334 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.210 -1.020 6.725 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -6.227 -2.413 7.188 1.00 0.00 H new ATOM 194 N VAL A 14 -0.344 4.018 6.995 1.00 0.00 N ATOM 195 CA VAL A 14 0.430 4.258 8.218 1.00 0.00 C ATOM 196 C VAL A 14 1.227 5.557 8.111 1.00 0.00 C ATOM 197 O VAL A 14 0.983 6.516 8.839 1.00 0.00 O ATOM 198 CB VAL A 14 1.410 3.098 8.505 1.00 0.00 C ATOM 199 CG1 VAL A 14 1.643 2.958 10.001 1.00 0.00 C ATOM 200 CG2 VAL A 14 0.900 1.790 7.907 1.00 0.00 C ATOM 0 H VAL A 14 0.222 3.815 6.171 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.286 4.331 9.036 1.00 0.00 H new ATOM 0 HB VAL A 14 2.363 3.330 8.030 1.00 0.00 H new ATOM 0 HG11 VAL A 14 2.335 2.137 10.186 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.065 3.884 10.392 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.695 2.753 10.499 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.608 0.990 8.124 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.069 1.544 8.342 1.00 0.00 H new ATOM 0 HG23 VAL A 14 0.796 1.900 6.828 1.00 0.00 H new ATOM 210 N CYS A 15 2.172 5.564 7.187 1.00 0.00 N ATOM 211 CA CYS A 15 3.040 6.705 6.919 1.00 0.00 C ATOM 212 C CYS A 15 2.379 7.808 6.079 1.00 0.00 C ATOM 213 O CYS A 15 2.959 8.877 5.904 1.00 0.00 O ATOM 214 CB CYS A 15 4.311 6.134 6.300 1.00 0.00 C ATOM 215 SG CYS A 15 4.059 4.406 5.759 1.00 0.00 S ATOM 0 H CYS A 15 2.364 4.761 6.588 1.00 0.00 H new ATOM 0 HA CYS A 15 3.271 7.233 7.844 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.611 6.745 5.449 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.124 6.177 7.025 1.00 0.00 H new ATOM 0 HG CYS A 15 3.541 4.396 4.567 1.00 0.00 H new ATOM 220 N LYS A 16 1.081 7.634 5.819 1.00 0.00 N ATOM 221 CA LYS A 16 0.210 8.686 5.254 1.00 0.00 C ATOM 222 C LYS A 16 0.866 9.500 4.136 1.00 0.00 C ATOM 223 O LYS A 16 0.576 10.683 3.973 1.00 0.00 O ATOM 224 CB LYS A 16 -0.265 9.639 6.361 1.00 0.00 C ATOM 225 CG LYS A 16 -0.580 8.950 7.683 1.00 0.00 C ATOM 226 CD LYS A 16 -1.994 8.394 7.705 1.00 0.00 C ATOM 227 CE LYS A 16 -2.163 7.355 8.800 1.00 0.00 C ATOM 228 NZ LYS A 16 -3.510 7.411 9.424 1.00 0.00 N ATOM 0 H LYS A 16 0.594 6.755 5.993 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.635 8.161 4.810 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.504 10.393 6.531 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.156 10.164 6.016 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.131 8.141 7.850 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.455 9.659 8.502 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.704 9.207 7.859 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.226 7.947 6.738 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.998 6.361 8.384 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.403 7.510 9.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.580 6.685 10.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.659 8.350 9.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.236 7.237 8.700 1.00 0.00 H new ATOM 242 N ASP A 17 1.744 8.880 3.378 1.00 0.00 N ATOM 243 CA ASP A 17 2.446 9.571 2.304 1.00 0.00 C ATOM 244 C ASP A 17 1.780 9.294 0.970 1.00 0.00 C ATOM 245 O ASP A 17 1.168 8.245 0.785 1.00 0.00 O ATOM 246 CB ASP A 17 3.896 9.108 2.250 1.00 0.00 C ATOM 247 CG ASP A 17 3.993 7.605 2.189 1.00 0.00 C ATOM 248 OD1 ASP A 17 3.793 6.949 3.233 1.00 0.00 O ATOM 249 OD2 ASP A 17 4.255 7.062 1.102 1.00 0.00 O ATOM 0 H ASP A 17 1.993 7.896 3.481 1.00 0.00 H new ATOM 0 HA ASP A 17 2.411 10.642 2.503 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.385 9.541 1.378 1.00 0.00 H new ATOM 0 HB3 ASP A 17 4.429 9.473 3.128 1.00 0.00 H new ATOM 254 N GLY A 18 1.925 10.219 0.035 1.00 0.00 N ATOM 255 CA GLY A 18 1.352 10.040 -1.282 1.00 0.00 C ATOM 256 C GLY A 18 2.334 10.399 -2.377 1.00 0.00 C ATOM 257 O GLY A 18 3.503 10.675 -2.102 1.00 0.00 O ATOM 0 H GLY A 18 2.432 11.095 0.165 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.036 9.004 -1.403 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.460 10.659 -1.377 1.00 0.00 H new ATOM 261 N GLY A 19 1.868 10.394 -3.617 1.00 0.00 N ATOM 262 CA GLY A 19 2.728 10.721 -4.737 1.00 0.00 C ATOM 263 C GLY A 19 3.392 9.493 -5.325 1.00 0.00 C ATOM 264 O GLY A 19 2.727 8.639 -5.913 1.00 0.00 O ATOM 0 H GLY A 19 0.906 10.168 -3.869 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.143 11.220 -5.509 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.493 11.426 -4.412 1.00 0.00 H new ATOM 268 N GLU A 20 4.698 9.382 -5.134 1.00 0.00 N ATOM 269 CA GLU A 20 5.454 8.240 -5.631 1.00 0.00 C ATOM 270 C GLU A 20 5.322 7.052 -4.685 1.00 0.00 C ATOM 271 O GLU A 20 6.284 6.656 -4.019 1.00 0.00 O ATOM 272 CB GLU A 20 6.927 8.615 -5.808 1.00 0.00 C ATOM 273 CG GLU A 20 7.270 9.075 -7.215 1.00 0.00 C ATOM 274 CD GLU A 20 6.415 8.404 -8.269 1.00 0.00 C ATOM 275 OE1 GLU A 20 6.624 7.203 -8.536 1.00 0.00 O ATOM 276 OE2 GLU A 20 5.523 9.071 -8.830 1.00 0.00 O ATOM 0 H GLU A 20 5.260 10.072 -4.636 1.00 0.00 H new ATOM 0 HA GLU A 20 5.045 7.954 -6.600 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.179 9.408 -5.103 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.546 7.754 -5.555 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.142 10.155 -7.282 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.321 8.865 -7.416 1.00 0.00 H new ATOM 283 N LEU A 21 4.127 6.491 -4.625 1.00 0.00 N ATOM 284 CA LEU A 21 3.861 5.351 -3.767 1.00 0.00 C ATOM 285 C LEU A 21 3.117 4.268 -4.546 1.00 0.00 C ATOM 286 O LEU A 21 2.682 4.500 -5.678 1.00 0.00 O ATOM 287 CB LEU A 21 3.086 5.802 -2.519 1.00 0.00 C ATOM 288 CG LEU A 21 1.569 5.644 -2.564 1.00 0.00 C ATOM 289 CD1 LEU A 21 1.010 5.644 -1.154 1.00 0.00 C ATOM 290 CD2 LEU A 21 0.937 6.757 -3.380 1.00 0.00 C ATOM 0 H LEU A 21 3.322 6.809 -5.164 1.00 0.00 H new ATOM 0 HA LEU A 21 4.804 4.920 -3.430 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.462 5.241 -1.663 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.314 6.852 -2.337 1.00 0.00 H new ATOM 0 HG LEU A 21 1.331 4.694 -3.043 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.073 5.531 -1.192 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.442 4.816 -0.591 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.260 6.585 -0.664 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.145 6.625 -3.399 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.177 7.720 -2.929 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.324 6.726 -4.398 1.00 0.00 H new ATOM 302 N LEU A 22 3.088 3.064 -4.002 1.00 0.00 N ATOM 303 CA LEU A 22 2.530 1.923 -4.709 1.00 0.00 C ATOM 304 C LEU A 22 1.133 1.583 -4.212 1.00 0.00 C ATOM 305 O LEU A 22 0.849 1.663 -3.020 1.00 0.00 O ATOM 306 CB LEU A 22 3.447 0.711 -4.542 1.00 0.00 C ATOM 307 CG LEU A 22 4.441 0.494 -5.683 1.00 0.00 C ATOM 308 CD1 LEU A 22 5.861 0.770 -5.214 1.00 0.00 C ATOM 309 CD2 LEU A 22 4.324 -0.919 -6.228 1.00 0.00 C ATOM 0 H LEU A 22 3.445 2.850 -3.071 1.00 0.00 H new ATOM 0 HA LEU A 22 2.455 2.187 -5.764 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.003 0.820 -3.611 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.830 -0.182 -4.442 1.00 0.00 H new ATOM 0 HG LEU A 22 4.203 1.193 -6.485 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.554 0.610 -6.040 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.937 1.802 -4.871 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.111 0.096 -4.395 1.00 0.00 H new ATOM 0 HD21 LEU A 22 5.039 -1.056 -7.040 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.536 -1.634 -5.433 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.314 -1.082 -6.603 1.00 0.00 H new ATOM 321 N CYS A 23 0.296 1.116 -5.125 1.00 0.00 N ATOM 322 CA CYS A 23 -1.039 0.654 -4.778 1.00 0.00 C ATOM 323 C CYS A 23 -1.199 -0.802 -5.197 1.00 0.00 C ATOM 324 O CYS A 23 -0.534 -1.256 -6.131 1.00 0.00 O ATOM 325 CB CYS A 23 -2.099 1.523 -5.459 1.00 0.00 C ATOM 326 SG CYS A 23 -1.722 3.293 -5.458 1.00 0.00 S ATOM 0 H CYS A 23 0.519 1.047 -6.118 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.174 0.733 -3.699 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.218 1.189 -6.490 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.056 1.367 -4.960 1.00 0.00 H new ATOM 0 HG CYS A 23 -2.676 3.940 -6.058 1.00 0.00 H new ATOM 332 N CYS A 24 -2.028 -1.541 -4.468 1.00 0.00 N ATOM 333 CA CYS A 24 -2.229 -2.960 -4.732 1.00 0.00 C ATOM 334 C CYS A 24 -2.742 -3.195 -6.152 1.00 0.00 C ATOM 335 O CYS A 24 -3.271 -2.291 -6.803 1.00 0.00 O ATOM 336 CB CYS A 24 -3.211 -3.548 -3.715 1.00 0.00 C ATOM 337 SG CYS A 24 -3.253 -5.368 -3.667 1.00 0.00 S ATOM 0 H CYS A 24 -2.574 -1.178 -3.686 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.266 -3.460 -4.636 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.952 -3.177 -2.723 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.212 -3.180 -3.941 1.00 0.00 H new ATOM 0 HG CYS A 24 -4.410 -5.764 -3.226 1.00 0.00 H new ATOM 342 N ASP A 25 -2.604 -4.426 -6.613 1.00 0.00 N ATOM 343 CA ASP A 25 -3.075 -4.802 -7.939 1.00 0.00 C ATOM 344 C ASP A 25 -4.588 -4.963 -7.936 1.00 0.00 C ATOM 345 O ASP A 25 -5.263 -4.630 -8.910 1.00 0.00 O ATOM 346 CB ASP A 25 -2.418 -6.108 -8.391 1.00 0.00 C ATOM 347 CG ASP A 25 -2.729 -6.454 -9.839 1.00 0.00 C ATOM 348 OD1 ASP A 25 -2.238 -5.746 -10.746 1.00 0.00 O ATOM 349 OD2 ASP A 25 -3.444 -7.450 -10.078 1.00 0.00 O ATOM 0 H ASP A 25 -2.169 -5.185 -6.089 1.00 0.00 H new ATOM 0 HA ASP A 25 -2.802 -4.010 -8.636 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.338 -6.029 -8.265 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -2.755 -6.921 -7.748 1.00 0.00 H new ATOM 354 N THR A 26 -5.116 -5.472 -6.832 1.00 0.00 N ATOM 355 CA THR A 26 -6.545 -5.707 -6.715 1.00 0.00 C ATOM 356 C THR A 26 -7.225 -4.624 -5.885 1.00 0.00 C ATOM 357 O THR A 26 -8.366 -4.243 -6.154 1.00 0.00 O ATOM 358 CB THR A 26 -6.825 -7.081 -6.072 1.00 0.00 C ATOM 359 OG1 THR A 26 -6.030 -7.239 -4.889 1.00 0.00 O ATOM 360 CG2 THR A 26 -6.513 -8.206 -7.045 1.00 0.00 C ATOM 0 H THR A 26 -4.576 -5.729 -6.006 1.00 0.00 H new ATOM 0 HA THR A 26 -6.953 -5.686 -7.725 1.00 0.00 H new ATOM 0 HB THR A 26 -7.882 -7.126 -5.811 1.00 0.00 H new ATOM 0 HG1 THR A 26 -6.413 -6.703 -4.164 1.00 0.00 H new ATOM 0 HG21 THR A 26 -6.718 -9.165 -6.570 1.00 0.00 H new ATOM 0 HG22 THR A 26 -7.135 -8.101 -7.934 1.00 0.00 H new ATOM 0 HG23 THR A 26 -5.462 -8.160 -7.330 1.00 0.00 H new ATOM 368 N CYS A 27 -6.558 -4.194 -4.825 1.00 0.00 N ATOM 369 CA CYS A 27 -7.145 -3.254 -3.890 1.00 0.00 C ATOM 370 C CYS A 27 -6.502 -1.870 -4.006 1.00 0.00 C ATOM 371 O CYS A 27 -5.482 -1.704 -4.672 1.00 0.00 O ATOM 372 CB CYS A 27 -6.994 -3.809 -2.477 1.00 0.00 C ATOM 373 SG CYS A 27 -6.741 -5.610 -2.424 1.00 0.00 S ATOM 0 H CYS A 27 -5.608 -4.483 -4.593 1.00 0.00 H new ATOM 0 HA CYS A 27 -8.202 -3.131 -4.125 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.151 -3.318 -1.991 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -7.884 -3.559 -1.900 1.00 0.00 H new ATOM 0 HG CYS A 27 -6.621 -5.995 -1.188 1.00 0.00 H new ATOM 378 N PRO A 28 -7.145 -0.838 -3.446 1.00 0.00 N ATOM 379 CA PRO A 28 -6.664 0.534 -3.554 1.00 0.00 C ATOM 380 C PRO A 28 -5.712 0.919 -2.424 1.00 0.00 C ATOM 381 O PRO A 28 -5.267 2.066 -2.347 1.00 0.00 O ATOM 382 CB PRO A 28 -7.951 1.345 -3.474 1.00 0.00 C ATOM 383 CG PRO A 28 -8.864 0.538 -2.612 1.00 0.00 C ATOM 384 CD PRO A 28 -8.448 -0.905 -2.755 1.00 0.00 C ATOM 0 HA PRO A 28 -6.086 0.698 -4.463 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -7.770 2.330 -3.044 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -8.380 1.503 -4.464 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -8.795 0.858 -1.572 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -9.901 0.672 -2.918 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -8.360 -1.392 -1.784 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.176 -1.474 -3.332 1.00 0.00 H new ATOM 392 N SER A 29 -5.386 -0.042 -1.565 1.00 0.00 N ATOM 393 CA SER A 29 -4.467 0.196 -0.464 1.00 0.00 C ATOM 394 C SER A 29 -3.116 0.673 -0.991 1.00 0.00 C ATOM 395 O SER A 29 -2.519 0.040 -1.860 1.00 0.00 O ATOM 396 CB SER A 29 -4.296 -1.077 0.369 1.00 0.00 C ATOM 397 OG SER A 29 -5.237 -2.071 -0.011 1.00 0.00 O ATOM 0 H SER A 29 -5.747 -0.995 -1.613 1.00 0.00 H new ATOM 0 HA SER A 29 -4.883 0.976 0.174 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.285 -1.463 0.244 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.419 -0.842 1.426 1.00 0.00 H new ATOM 0 HG SER A 29 -4.955 -2.940 0.343 1.00 0.00 H new ATOM 403 N SER A 30 -2.709 1.855 -0.554 1.00 0.00 N ATOM 404 CA SER A 30 -1.497 2.474 -1.055 1.00 0.00 C ATOM 405 C SER A 30 -0.416 2.521 0.021 1.00 0.00 C ATOM 406 O SER A 30 -0.701 2.806 1.188 1.00 0.00 O ATOM 407 CB SER A 30 -1.823 3.877 -1.558 1.00 0.00 C ATOM 408 OG SER A 30 -3.219 4.014 -1.781 1.00 0.00 O ATOM 0 H SER A 30 -3.204 2.404 0.149 1.00 0.00 H new ATOM 0 HA SER A 30 -1.107 1.876 -1.879 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.491 4.617 -0.830 1.00 0.00 H new ATOM 0 HB3 SER A 30 -1.280 4.073 -2.483 1.00 0.00 H new ATOM 0 HG SER A 30 -3.394 4.857 -2.249 1.00 0.00 H new ATOM 414 N TYR A 31 0.811 2.195 -0.367 1.00 0.00 N ATOM 415 CA TYR A 31 1.936 2.163 0.562 1.00 0.00 C ATOM 416 C TYR A 31 3.226 2.639 -0.113 1.00 0.00 C ATOM 417 O TYR A 31 3.252 2.880 -1.316 1.00 0.00 O ATOM 418 CB TYR A 31 2.151 0.741 1.095 1.00 0.00 C ATOM 419 CG TYR A 31 1.011 0.192 1.921 1.00 0.00 C ATOM 420 CD1 TYR A 31 0.740 0.676 3.199 1.00 0.00 C ATOM 421 CD2 TYR A 31 0.208 -0.825 1.424 1.00 0.00 C ATOM 422 CE1 TYR A 31 -0.291 0.152 3.954 1.00 0.00 C ATOM 423 CE2 TYR A 31 -0.826 -1.348 2.173 1.00 0.00 C ATOM 424 CZ TYR A 31 -1.071 -0.856 3.434 1.00 0.00 C ATOM 425 OH TYR A 31 -2.089 -1.388 4.185 1.00 0.00 O ATOM 0 H TYR A 31 1.054 1.947 -1.326 1.00 0.00 H new ATOM 0 HA TYR A 31 1.697 2.835 1.387 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.322 0.074 0.250 1.00 0.00 H new ATOM 0 HB3 TYR A 31 3.058 0.729 1.700 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.345 1.473 3.605 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.396 -1.214 0.434 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -0.484 0.531 4.947 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.440 -2.140 1.771 1.00 0.00 H new ATOM 0 HH TYR A 31 -2.543 -2.089 3.671 1.00 0.00 H new ATOM 435 N HIS A 32 4.323 2.561 0.641 1.00 0.00 N ATOM 436 CA HIS A 32 5.671 2.737 0.107 1.00 0.00 C ATOM 437 C HIS A 32 6.065 1.422 -0.565 1.00 0.00 C ATOM 438 O HIS A 32 5.366 0.922 -1.446 1.00 0.00 O ATOM 439 CB HIS A 32 6.686 3.018 1.239 1.00 0.00 C ATOM 440 CG HIS A 32 6.827 4.435 1.731 1.00 0.00 C ATOM 441 ND1 HIS A 32 6.008 4.953 2.715 1.00 0.00 N ATOM 442 CD2 HIS A 32 7.818 5.323 1.482 1.00 0.00 C ATOM 443 CE1 HIS A 32 6.526 6.119 3.052 1.00 0.00 C ATOM 444 NE2 HIS A 32 7.627 6.387 2.328 1.00 0.00 N ATOM 0 H HIS A 32 4.300 2.373 1.643 1.00 0.00 H new ATOM 0 HA HIS A 32 5.680 3.578 -0.586 1.00 0.00 H new ATOM 0 HB2 HIS A 32 6.416 2.395 2.091 1.00 0.00 H new ATOM 0 HB3 HIS A 32 7.666 2.684 0.898 1.00 0.00 H new ATOM 0 HD2 HIS A 32 8.609 5.215 0.755 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.119 6.772 3.810 1.00 0.00 H new ATOM 0 HE2 HIS A 32 8.209 7.222 2.395 1.00 0.00 H new ATOM 452 N ILE A 33 7.069 0.765 0.008 1.00 0.00 N ATOM 453 CA ILE A 33 7.428 -0.590 -0.390 1.00 0.00 C ATOM 454 C ILE A 33 7.640 -1.482 0.841 1.00 0.00 C ATOM 455 O ILE A 33 8.201 -2.575 0.733 1.00 0.00 O ATOM 456 CB ILE A 33 8.709 -0.612 -1.259 1.00 0.00 C ATOM 457 CG1 ILE A 33 9.923 -0.143 -0.451 1.00 0.00 C ATOM 458 CG2 ILE A 33 8.534 0.253 -2.500 1.00 0.00 C ATOM 459 CD1 ILE A 33 11.130 -1.042 -0.604 1.00 0.00 C ATOM 0 H ILE A 33 7.650 1.152 0.752 1.00 0.00 H new ATOM 0 HA ILE A 33 6.598 -0.976 -0.983 1.00 0.00 H new ATOM 0 HB ILE A 33 8.883 -1.640 -1.576 1.00 0.00 H new ATOM 0 HG12 ILE A 33 10.190 0.867 -0.763 1.00 0.00 H new ATOM 0 HG13 ILE A 33 9.650 -0.090 0.603 1.00 0.00 H new ATOM 0 HG21 ILE A 33 9.446 0.223 -3.096 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.701 -0.125 -3.092 1.00 0.00 H new ATOM 0 HG23 ILE A 33 8.330 1.281 -2.201 1.00 0.00 H new ATOM 0 HD11 ILE A 33 11.953 -0.651 -0.005 1.00 0.00 H new ATOM 0 HD12 ILE A 33 10.880 -2.047 -0.265 1.00 0.00 H new ATOM 0 HD13 ILE A 33 11.428 -1.076 -1.652 1.00 0.00 H new ATOM 470 N HIS A 34 7.281 -0.976 2.025 1.00 0.00 N ATOM 471 CA HIS A 34 7.585 -1.684 3.269 1.00 0.00 C ATOM 472 C HIS A 34 6.637 -1.306 4.409 1.00 0.00 C ATOM 473 O HIS A 34 6.969 -1.483 5.580 1.00 0.00 O ATOM 474 CB HIS A 34 9.033 -1.389 3.689 1.00 0.00 C ATOM 475 CG HIS A 34 9.334 0.074 3.889 1.00 0.00 C ATOM 476 ND1 HIS A 34 9.444 0.942 2.827 1.00 0.00 N ATOM 477 CD2 HIS A 34 9.551 0.760 5.038 1.00 0.00 C ATOM 478 CE1 HIS A 34 9.725 2.125 3.351 1.00 0.00 C ATOM 479 NE2 HIS A 34 9.803 2.065 4.686 1.00 0.00 N ATOM 0 H HIS A 34 6.787 -0.092 2.147 1.00 0.00 H new ATOM 0 HA HIS A 34 7.452 -2.748 3.075 1.00 0.00 H new ATOM 0 HB2 HIS A 34 9.246 -1.922 4.616 1.00 0.00 H new ATOM 0 HB3 HIS A 34 9.707 -1.786 2.930 1.00 0.00 H new ATOM 0 HD2 HIS A 34 9.530 0.358 6.040 1.00 0.00 H new ATOM 0 HE1 HIS A 34 9.873 3.026 2.774 1.00 0.00 H new ATOM 0 HE2 HIS A 34 10.009 2.838 5.319 1.00 0.00 H new ATOM 487 N CYS A 35 5.487 -0.739 4.078 1.00 0.00 N ATOM 488 CA CYS A 35 4.555 -0.266 5.096 1.00 0.00 C ATOM 489 C CYS A 35 3.617 -1.388 5.541 1.00 0.00 C ATOM 490 O CYS A 35 2.723 -1.182 6.364 1.00 0.00 O ATOM 491 CB CYS A 35 3.754 0.887 4.515 1.00 0.00 C ATOM 492 SG CYS A 35 4.676 1.772 3.226 1.00 0.00 S ATOM 0 H CYS A 35 5.176 -0.595 3.118 1.00 0.00 H new ATOM 0 HA CYS A 35 5.112 0.066 5.972 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.821 0.507 4.098 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.487 1.581 5.312 1.00 0.00 H new ATOM 0 HG CYS A 35 4.866 3.003 3.597 1.00 0.00 H new ATOM 497 N LEU A 36 3.805 -2.553 4.947 1.00 0.00 N ATOM 498 CA LEU A 36 2.959 -3.707 5.202 1.00 0.00 C ATOM 499 C LEU A 36 3.775 -4.840 5.812 1.00 0.00 C ATOM 500 O LEU A 36 4.959 -4.668 6.102 1.00 0.00 O ATOM 501 CB LEU A 36 2.297 -4.169 3.899 1.00 0.00 C ATOM 502 CG LEU A 36 3.235 -4.340 2.697 1.00 0.00 C ATOM 503 CD1 LEU A 36 2.685 -5.386 1.741 1.00 0.00 C ATOM 504 CD2 LEU A 36 3.429 -3.021 1.968 1.00 0.00 C ATOM 0 H LEU A 36 4.550 -2.727 4.273 1.00 0.00 H new ATOM 0 HA LEU A 36 2.181 -3.422 5.911 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.798 -5.120 4.085 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.523 -3.450 3.632 1.00 0.00 H new ATOM 0 HG LEU A 36 4.203 -4.674 3.070 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.362 -5.496 0.893 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.594 -6.341 2.259 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.704 -5.073 1.384 1.00 0.00 H new ATOM 0 HD21 LEU A 36 4.098 -3.169 1.120 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.465 -2.657 1.611 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.863 -2.289 2.649 1.00 0.00 H new ATOM 516 N ARG A 37 3.131 -5.989 6.015 1.00 0.00 N ATOM 517 CA ARG A 37 3.791 -7.154 6.609 1.00 0.00 C ATOM 518 C ARG A 37 5.012 -7.583 5.787 1.00 0.00 C ATOM 519 O ARG A 37 6.137 -7.515 6.281 1.00 0.00 O ATOM 520 CB ARG A 37 2.814 -8.329 6.766 1.00 0.00 C ATOM 521 CG ARG A 37 1.537 -7.978 7.505 1.00 0.00 C ATOM 522 CD ARG A 37 1.182 -9.047 8.524 1.00 0.00 C ATOM 523 NE ARG A 37 -0.018 -9.793 8.154 1.00 0.00 N ATOM 524 CZ ARG A 37 -0.826 -10.380 9.040 1.00 0.00 C ATOM 525 NH1 ARG A 37 -0.536 -10.339 10.338 1.00 0.00 N ATOM 526 NH2 ARG A 37 -1.915 -11.017 8.628 1.00 0.00 N ATOM 0 H ARG A 37 2.151 -6.139 5.777 1.00 0.00 H new ATOM 0 HA ARG A 37 4.134 -6.859 7.601 1.00 0.00 H new ATOM 0 HB2 ARG A 37 2.556 -8.708 5.777 1.00 0.00 H new ATOM 0 HB3 ARG A 37 3.317 -9.138 7.296 1.00 0.00 H new ATOM 0 HG2 ARG A 37 1.656 -7.018 8.007 1.00 0.00 H new ATOM 0 HG3 ARG A 37 0.720 -7.865 6.792 1.00 0.00 H new ATOM 0 HD2 ARG A 37 2.018 -9.738 8.628 1.00 0.00 H new ATOM 0 HD3 ARG A 37 1.031 -8.581 9.498 1.00 0.00 H new ATOM 0 HE ARG A 37 -0.252 -9.870 7.164 1.00 0.00 H new ATOM 0 HH11 ARG A 37 0.305 -9.858 10.658 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -1.155 -10.788 11.013 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -2.136 -11.059 7.633 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -2.531 -11.465 9.306 1.00 0.00 H new ATOM 540 N PRO A 38 4.837 -7.987 4.506 1.00 0.00 N ATOM 541 CA PRO A 38 5.955 -8.362 3.650 1.00 0.00 C ATOM 542 C PRO A 38 6.655 -7.137 3.073 1.00 0.00 C ATOM 543 O PRO A 38 6.219 -6.569 2.067 1.00 0.00 O ATOM 544 CB PRO A 38 5.307 -9.192 2.530 1.00 0.00 C ATOM 545 CG PRO A 38 3.838 -9.209 2.814 1.00 0.00 C ATOM 546 CD PRO A 38 3.572 -8.082 3.771 1.00 0.00 C ATOM 0 HA PRO A 38 6.722 -8.910 4.197 1.00 0.00 H new ATOM 0 HB2 PRO A 38 5.509 -8.752 1.554 1.00 0.00 H new ATOM 0 HB3 PRO A 38 5.711 -10.204 2.513 1.00 0.00 H new ATOM 0 HG2 PRO A 38 3.265 -9.081 1.896 1.00 0.00 H new ATOM 0 HG3 PRO A 38 3.538 -10.163 3.247 1.00 0.00 H new ATOM 0 HD2 PRO A 38 3.334 -7.154 3.250 1.00 0.00 H new ATOM 0 HD3 PRO A 38 2.733 -8.300 4.432 1.00 0.00 H new ATOM 554 N ALA A 39 7.720 -6.713 3.736 1.00 0.00 N ATOM 555 CA ALA A 39 8.480 -5.553 3.302 1.00 0.00 C ATOM 556 C ALA A 39 9.469 -5.945 2.216 1.00 0.00 C ATOM 557 O ALA A 39 10.024 -7.045 2.237 1.00 0.00 O ATOM 558 CB ALA A 39 9.207 -4.927 4.481 1.00 0.00 C ATOM 0 H ALA A 39 8.078 -7.158 4.581 1.00 0.00 H new ATOM 0 HA ALA A 39 7.788 -4.817 2.891 1.00 0.00 H new ATOM 0 HB1 ALA A 39 9.772 -4.059 4.141 1.00 0.00 H new ATOM 0 HB2 ALA A 39 8.481 -4.616 5.232 1.00 0.00 H new ATOM 0 HB3 ALA A 39 9.890 -5.657 4.916 1.00 0.00 H new ATOM 564 N LEU A 40 9.670 -5.060 1.256 1.00 0.00 N ATOM 565 CA LEU A 40 10.576 -5.335 0.153 1.00 0.00 C ATOM 566 C LEU A 40 11.917 -4.652 0.385 1.00 0.00 C ATOM 567 O LEU A 40 12.034 -3.777 1.246 1.00 0.00 O ATOM 568 CB LEU A 40 9.961 -4.866 -1.167 1.00 0.00 C ATOM 569 CG LEU A 40 9.054 -5.888 -1.856 1.00 0.00 C ATOM 570 CD1 LEU A 40 7.652 -5.846 -1.266 1.00 0.00 C ATOM 571 CD2 LEU A 40 9.013 -5.635 -3.354 1.00 0.00 C ATOM 0 H LEU A 40 9.219 -4.146 1.217 1.00 0.00 H new ATOM 0 HA LEU A 40 10.741 -6.411 0.098 1.00 0.00 H new ATOM 0 HB2 LEU A 40 9.386 -3.959 -0.981 1.00 0.00 H new ATOM 0 HB3 LEU A 40 10.766 -4.598 -1.851 1.00 0.00 H new ATOM 0 HG LEU A 40 9.465 -6.883 -1.685 1.00 0.00 H new ATOM 0 HD11 LEU A 40 7.023 -6.580 -1.770 1.00 0.00 H new ATOM 0 HD12 LEU A 40 7.698 -6.077 -0.202 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.229 -4.851 -1.403 1.00 0.00 H new ATOM 0 HD21 LEU A 40 8.364 -6.370 -3.830 1.00 0.00 H new ATOM 0 HD22 LEU A 40 8.627 -4.633 -3.543 1.00 0.00 H new ATOM 0 HD23 LEU A 40 10.019 -5.720 -3.765 1.00 0.00 H new ATOM 583 N TYR A 41 12.923 -5.053 -0.379 1.00 0.00 N ATOM 584 CA TYR A 41 14.251 -4.467 -0.259 1.00 0.00 C ATOM 585 C TYR A 41 14.375 -3.276 -1.197 1.00 0.00 C ATOM 586 O TYR A 41 14.903 -2.223 -0.828 1.00 0.00 O ATOM 587 CB TYR A 41 15.329 -5.505 -0.589 1.00 0.00 C ATOM 588 CG TYR A 41 15.061 -6.881 -0.013 1.00 0.00 C ATOM 589 CD1 TYR A 41 15.070 -7.096 1.360 1.00 0.00 C ATOM 590 CD2 TYR A 41 14.791 -7.962 -0.844 1.00 0.00 C ATOM 591 CE1 TYR A 41 14.822 -8.351 1.888 1.00 0.00 C ATOM 592 CE2 TYR A 41 14.541 -9.218 -0.324 1.00 0.00 C ATOM 593 CZ TYR A 41 14.555 -9.407 1.042 1.00 0.00 C ATOM 594 OH TYR A 41 14.300 -10.657 1.564 1.00 0.00 O ATOM 0 H TYR A 41 12.845 -5.782 -1.089 1.00 0.00 H new ATOM 0 HA TYR A 41 14.394 -4.133 0.769 1.00 0.00 H new ATOM 0 HB2 TYR A 41 15.419 -5.588 -1.672 1.00 0.00 H new ATOM 0 HB3 TYR A 41 16.289 -5.147 -0.216 1.00 0.00 H new ATOM 0 HD1 TYR A 41 15.274 -6.270 2.026 1.00 0.00 H new ATOM 0 HD2 TYR A 41 14.776 -7.818 -1.914 1.00 0.00 H new ATOM 0 HE1 TYR A 41 14.837 -8.503 2.957 1.00 0.00 H new ATOM 0 HE2 TYR A 41 14.336 -10.048 -0.984 1.00 0.00 H new ATOM 0 HH TYR A 41 14.130 -11.288 0.834 1.00 0.00 H new ATOM 604 N GLU A 42 13.830 -3.437 -2.393 1.00 0.00 N ATOM 605 CA GLU A 42 13.836 -2.380 -3.389 1.00 0.00 C ATOM 606 C GLU A 42 12.438 -2.192 -3.958 1.00 0.00 C ATOM 607 O GLU A 42 11.555 -3.021 -3.725 1.00 0.00 O ATOM 608 CB GLU A 42 14.808 -2.730 -4.513 1.00 0.00 C ATOM 609 CG GLU A 42 16.156 -2.048 -4.381 1.00 0.00 C ATOM 610 CD GLU A 42 16.861 -1.910 -5.710 1.00 0.00 C ATOM 611 OE1 GLU A 42 17.438 -2.908 -6.187 1.00 0.00 O ATOM 612 OE2 GLU A 42 16.853 -0.801 -6.279 1.00 0.00 O ATOM 0 H GLU A 42 13.375 -4.297 -2.698 1.00 0.00 H new ATOM 0 HA GLU A 42 14.155 -1.451 -2.916 1.00 0.00 H new ATOM 0 HB2 GLU A 42 14.956 -3.810 -4.531 1.00 0.00 H new ATOM 0 HB3 GLU A 42 14.362 -2.453 -5.468 1.00 0.00 H new ATOM 0 HG2 GLU A 42 16.019 -1.060 -3.940 1.00 0.00 H new ATOM 0 HG3 GLU A 42 16.784 -2.618 -3.697 1.00 0.00 H new ATOM 619 N VAL A 43 12.268 -1.163 -4.781 1.00 0.00 N ATOM 620 CA VAL A 43 11.004 -0.937 -5.470 1.00 0.00 C ATOM 621 C VAL A 43 10.700 -2.119 -6.385 1.00 0.00 C ATOM 622 O VAL A 43 11.569 -2.552 -7.139 1.00 0.00 O ATOM 623 CB VAL A 43 11.031 0.366 -6.298 1.00 0.00 C ATOM 624 CG1 VAL A 43 9.699 0.595 -7.000 1.00 0.00 C ATOM 625 CG2 VAL A 43 11.383 1.553 -5.414 1.00 0.00 C ATOM 0 H VAL A 43 12.990 -0.473 -4.987 1.00 0.00 H new ATOM 0 HA VAL A 43 10.224 -0.839 -4.715 1.00 0.00 H new ATOM 0 HB VAL A 43 11.801 0.265 -7.063 1.00 0.00 H new ATOM 0 HG11 VAL A 43 9.745 1.519 -7.576 1.00 0.00 H new ATOM 0 HG12 VAL A 43 9.492 -0.240 -7.670 1.00 0.00 H new ATOM 0 HG13 VAL A 43 8.905 0.670 -6.257 1.00 0.00 H new ATOM 0 HG21 VAL A 43 11.397 2.462 -6.015 1.00 0.00 H new ATOM 0 HG22 VAL A 43 10.639 1.652 -4.624 1.00 0.00 H new ATOM 0 HG23 VAL A 43 12.366 1.397 -4.969 1.00 0.00 H new ATOM 635 N PRO A 44 9.515 -2.737 -6.227 1.00 0.00 N ATOM 636 CA PRO A 44 9.139 -3.944 -6.969 1.00 0.00 C ATOM 637 C PRO A 44 9.266 -3.775 -8.479 1.00 0.00 C ATOM 638 O PRO A 44 8.967 -2.712 -9.029 1.00 0.00 O ATOM 639 CB PRO A 44 7.671 -4.183 -6.579 1.00 0.00 C ATOM 640 CG PRO A 44 7.241 -2.960 -5.840 1.00 0.00 C ATOM 641 CD PRO A 44 8.486 -2.369 -5.248 1.00 0.00 C ATOM 0 HA PRO A 44 9.797 -4.777 -6.722 1.00 0.00 H new ATOM 0 HB2 PRO A 44 7.053 -4.343 -7.463 1.00 0.00 H new ATOM 0 HB3 PRO A 44 7.572 -5.071 -5.955 1.00 0.00 H new ATOM 0 HG2 PRO A 44 6.754 -2.251 -6.510 1.00 0.00 H new ATOM 0 HG3 PRO A 44 6.520 -3.209 -5.061 1.00 0.00 H new ATOM 0 HD2 PRO A 44 8.406 -1.288 -5.132 1.00 0.00 H new ATOM 0 HD3 PRO A 44 8.700 -2.780 -4.262 1.00 0.00 H new ATOM 649 N ASP A 45 9.706 -4.833 -9.140 1.00 0.00 N ATOM 650 CA ASP A 45 9.853 -4.831 -10.588 1.00 0.00 C ATOM 651 C ASP A 45 8.757 -5.670 -11.225 1.00 0.00 C ATOM 652 O ASP A 45 8.220 -5.324 -12.278 1.00 0.00 O ATOM 653 CB ASP A 45 11.233 -5.371 -10.988 1.00 0.00 C ATOM 654 CG ASP A 45 11.257 -5.952 -12.393 1.00 0.00 C ATOM 655 OD1 ASP A 45 11.470 -5.187 -13.354 1.00 0.00 O ATOM 656 OD2 ASP A 45 11.067 -7.177 -12.541 1.00 0.00 O ATOM 0 H ASP A 45 9.970 -5.711 -8.693 1.00 0.00 H new ATOM 0 HA ASP A 45 9.766 -3.805 -10.945 1.00 0.00 H new ATOM 0 HB2 ASP A 45 11.966 -4.567 -10.920 1.00 0.00 H new ATOM 0 HB3 ASP A 45 11.537 -6.140 -10.277 1.00 0.00 H new ATOM 661 N GLY A 46 8.428 -6.777 -10.575 1.00 0.00 N ATOM 662 CA GLY A 46 7.404 -7.661 -11.085 1.00 0.00 C ATOM 663 C GLY A 46 6.027 -7.301 -10.576 1.00 0.00 C ATOM 664 O GLY A 46 5.359 -6.429 -11.132 1.00 0.00 O ATOM 0 H GLY A 46 8.855 -7.078 -9.699 1.00 0.00 H new ATOM 0 HA2 GLY A 46 7.407 -7.625 -12.174 1.00 0.00 H new ATOM 0 HA3 GLY A 46 7.638 -8.687 -10.799 1.00 0.00 H new ATOM 668 N GLU A 47 5.588 -7.985 -9.532 1.00 0.00 N ATOM 669 CA GLU A 47 4.263 -7.761 -8.978 1.00 0.00 C ATOM 670 C GLU A 47 4.342 -7.226 -7.555 1.00 0.00 C ATOM 671 O GLU A 47 5.385 -7.303 -6.903 1.00 0.00 O ATOM 672 CB GLU A 47 3.461 -9.062 -8.997 1.00 0.00 C ATOM 673 CG GLU A 47 3.227 -9.610 -10.393 1.00 0.00 C ATOM 674 CD GLU A 47 3.791 -11.003 -10.576 1.00 0.00 C ATOM 675 OE1 GLU A 47 4.994 -11.209 -10.304 1.00 0.00 O ATOM 676 OE2 GLU A 47 3.033 -11.901 -11.001 1.00 0.00 O ATOM 0 H GLU A 47 6.131 -8.701 -9.050 1.00 0.00 H new ATOM 0 HA GLU A 47 3.762 -7.015 -9.595 1.00 0.00 H new ATOM 0 HB2 GLU A 47 3.986 -9.811 -8.405 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.498 -8.893 -8.516 1.00 0.00 H new ATOM 0 HG2 GLU A 47 2.157 -9.626 -10.598 1.00 0.00 H new ATOM 0 HG3 GLU A 47 3.681 -8.940 -11.123 1.00 0.00 H new ATOM 683 N TRP A 48 3.213 -6.739 -7.067 1.00 0.00 N ATOM 684 CA TRP A 48 3.103 -6.258 -5.701 1.00 0.00 C ATOM 685 C TRP A 48 1.639 -6.249 -5.273 1.00 0.00 C ATOM 686 O TRP A 48 0.756 -5.877 -6.054 1.00 0.00 O ATOM 687 CB TRP A 48 3.706 -4.856 -5.561 1.00 0.00 C ATOM 688 CG TRP A 48 3.754 -4.389 -4.139 1.00 0.00 C ATOM 689 CD1 TRP A 48 4.651 -4.765 -3.182 1.00 0.00 C ATOM 690 CD2 TRP A 48 2.848 -3.481 -3.506 1.00 0.00 C ATOM 691 NE1 TRP A 48 4.359 -4.146 -1.993 1.00 0.00 N ATOM 692 CE2 TRP A 48 3.251 -3.353 -2.167 1.00 0.00 C ATOM 693 CE3 TRP A 48 1.734 -2.763 -3.945 1.00 0.00 C ATOM 694 CZ2 TRP A 48 2.575 -2.539 -1.260 1.00 0.00 C ATOM 695 CZ3 TRP A 48 1.066 -1.956 -3.044 1.00 0.00 C ATOM 696 CH2 TRP A 48 1.488 -1.850 -1.718 1.00 0.00 C ATOM 0 H TRP A 48 2.350 -6.666 -7.605 1.00 0.00 H new ATOM 0 HA TRP A 48 3.663 -6.931 -5.052 1.00 0.00 H new ATOM 0 HB2 TRP A 48 4.715 -4.856 -5.974 1.00 0.00 H new ATOM 0 HB3 TRP A 48 3.120 -4.152 -6.151 1.00 0.00 H new ATOM 0 HD1 TRP A 48 5.471 -5.450 -3.338 1.00 0.00 H new ATOM 0 HE1 TRP A 48 4.879 -4.257 -1.123 1.00 0.00 H new ATOM 0 HE3 TRP A 48 1.401 -2.837 -4.970 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 2.899 -2.456 -0.233 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 0.202 -1.397 -3.372 1.00 0.00 H new ATOM 0 HH2 TRP A 48 0.944 -1.210 -1.040 1.00 0.00 H new ATOM 707 N GLN A 49 1.385 -6.698 -4.053 1.00 0.00 N ATOM 708 CA GLN A 49 0.033 -6.757 -3.522 1.00 0.00 C ATOM 709 C GLN A 49 0.011 -6.284 -2.074 1.00 0.00 C ATOM 710 O GLN A 49 0.935 -6.568 -1.306 1.00 0.00 O ATOM 711 CB GLN A 49 -0.508 -8.186 -3.607 1.00 0.00 C ATOM 712 CG GLN A 49 -1.020 -8.566 -4.987 1.00 0.00 C ATOM 713 CD GLN A 49 -2.474 -8.996 -4.974 1.00 0.00 C ATOM 714 OE1 GLN A 49 -2.788 -10.168 -5.178 1.00 0.00 O ATOM 715 NE2 GLN A 49 -3.368 -8.056 -4.726 1.00 0.00 N ATOM 0 H GLN A 49 2.103 -7.029 -3.409 1.00 0.00 H new ATOM 0 HA GLN A 49 -0.600 -6.100 -4.119 1.00 0.00 H new ATOM 0 HB2 GLN A 49 0.280 -8.881 -3.318 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -1.316 -8.302 -2.885 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -0.903 -7.717 -5.660 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -0.409 -9.376 -5.386 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.066 -7.096 -4.562 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -4.360 -8.290 -4.698 1.00 0.00 H new ATOM 724 N CYS A 50 -1.052 -5.586 -1.704 1.00 0.00 N ATOM 725 CA CYS A 50 -1.218 -5.097 -0.345 1.00 0.00 C ATOM 726 C CYS A 50 -1.531 -6.261 0.605 1.00 0.00 C ATOM 727 O CYS A 50 -1.803 -7.374 0.159 1.00 0.00 O ATOM 728 CB CYS A 50 -2.335 -4.041 -0.315 1.00 0.00 C ATOM 729 SG CYS A 50 -4.020 -4.700 -0.072 1.00 0.00 S ATOM 0 H CYS A 50 -1.818 -5.344 -2.332 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.291 -4.634 -0.008 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.121 -3.331 0.484 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.312 -3.484 -1.251 1.00 0.00 H new ATOM 0 HG CYS A 50 -4.604 -4.834 -1.226 1.00 0.00 H new ATOM 734 N PRO A 51 -1.463 -6.041 1.927 1.00 0.00 N ATOM 735 CA PRO A 51 -1.737 -7.086 2.909 1.00 0.00 C ATOM 736 C PRO A 51 -3.220 -7.177 3.262 1.00 0.00 C ATOM 737 O PRO A 51 -3.611 -7.890 4.190 1.00 0.00 O ATOM 738 CB PRO A 51 -0.930 -6.619 4.115 1.00 0.00 C ATOM 739 CG PRO A 51 -0.990 -5.131 4.043 1.00 0.00 C ATOM 740 CD PRO A 51 -1.066 -4.776 2.577 1.00 0.00 C ATOM 0 HA PRO A 51 -1.475 -8.080 2.548 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -1.356 -6.990 5.047 1.00 0.00 H new ATOM 0 HB3 PRO A 51 0.098 -6.979 4.069 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -1.859 -4.751 4.580 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -0.110 -4.684 4.505 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -1.795 -3.987 2.394 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -0.107 -4.418 2.202 1.00 0.00 H new ATOM 748 N ARG A 52 -4.038 -6.401 2.563 1.00 0.00 N ATOM 749 CA ARG A 52 -5.459 -6.324 2.864 1.00 0.00 C ATOM 750 C ARG A 52 -6.247 -7.395 2.116 1.00 0.00 C ATOM 751 O ARG A 52 -7.402 -7.665 2.445 1.00 0.00 O ATOM 752 CB ARG A 52 -5.994 -4.940 2.511 1.00 0.00 C ATOM 753 CG ARG A 52 -6.700 -4.238 3.660 1.00 0.00 C ATOM 754 CD ARG A 52 -7.364 -2.947 3.198 1.00 0.00 C ATOM 755 NE ARG A 52 -8.648 -3.193 2.539 1.00 0.00 N ATOM 756 CZ ARG A 52 -8.783 -3.436 1.234 1.00 0.00 C ATOM 757 NH1 ARG A 52 -7.739 -3.335 0.424 1.00 0.00 N ATOM 758 NH2 ARG A 52 -9.973 -3.737 0.733 1.00 0.00 N ATOM 0 H ARG A 52 -3.740 -5.816 1.783 1.00 0.00 H new ATOM 0 HA ARG A 52 -5.585 -6.499 3.932 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -5.166 -4.317 2.172 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -6.687 -5.032 1.674 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -7.451 -4.902 4.088 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -5.982 -4.017 4.450 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -7.517 -2.292 4.055 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -6.699 -2.424 2.511 1.00 0.00 H new ATOM 0 HE ARG A 52 -9.491 -3.178 3.113 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -6.827 -3.071 0.797 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -7.847 -3.522 -0.573 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -10.787 -3.783 1.345 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -10.074 -3.922 -0.265 1.00 0.00 H new