USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 324 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 THR OG1 : rot 42:sc= 0.16 USER MOD Set 1.2: A 25 THR OG1 : rot -70:sc= 1.01 USER MOD Set 1.3: A 27 CYS SG : rot -92:sc= 0.759 USER MOD Single : A 12 SER OG : rot 180:sc= -2.37! USER MOD Single : A 15 GLN : amide:sc= -1.36 K(o=-1.4,f=-3.4) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 107:sc= 0.193 USER MOD Single : A 26 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0606) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot -58:sc= -0.578 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -1.01 X(o=-1,f=-1) USER MOD Single : A 39 ASN : amide:sc= 0.116 K(o=0.12,f=-0.43) USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 42 ASN : amide:sc= -0.23 K(o=-0.23,f=-7.8!) USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0.0015) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= 1.16 K(o=1.2,f=0) USER MOD Single : A 50 TYR OH : rot 165:sc= -0.133 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N SER A 12 13.405 -2.097 -4.196 1.00 0.00 N ATOM 110 CA SER A 12 13.906 -2.402 -2.875 1.00 0.00 C ATOM 111 C SER A 12 12.864 -3.210 -2.089 1.00 0.00 C ATOM 112 O SER A 12 11.798 -3.541 -2.607 1.00 0.00 O ATOM 113 CB SER A 12 14.174 -1.064 -2.197 1.00 0.00 C ATOM 114 OG SER A 12 15.409 -1.007 -1.520 1.00 0.00 O ATOM 0 HA SER A 12 14.814 -3.003 -2.921 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.145 -0.274 -2.948 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.372 -0.859 -1.488 1.00 0.00 H new ATOM 0 HG SER A 12 15.517 -0.123 -1.111 1.00 0.00 H new ATOM 120 N PRO A 13 13.166 -3.528 -0.827 1.00 0.00 N ATOM 121 CA PRO A 13 12.363 -4.368 0.048 1.00 0.00 C ATOM 122 C PRO A 13 11.058 -3.691 0.409 1.00 0.00 C ATOM 123 O PRO A 13 10.033 -4.327 0.642 1.00 0.00 O ATOM 124 CB PRO A 13 13.189 -4.500 1.329 1.00 0.00 C ATOM 125 CG PRO A 13 14.598 -4.065 0.934 1.00 0.00 C ATOM 126 CD PRO A 13 14.353 -3.060 -0.167 1.00 0.00 C ATOM 0 HA PRO A 13 12.130 -5.318 -0.432 1.00 0.00 H new ATOM 0 HB2 PRO A 13 12.789 -3.870 2.124 1.00 0.00 H new ATOM 0 HB3 PRO A 13 13.181 -5.525 1.700 1.00 0.00 H new ATOM 0 HG2 PRO A 13 15.132 -3.620 1.774 1.00 0.00 H new ATOM 0 HG3 PRO A 13 15.196 -4.907 0.585 1.00 0.00 H new ATOM 0 HD2 PRO A 13 14.213 -2.057 0.236 1.00 0.00 H new ATOM 0 HD3 PRO A 13 15.197 -3.012 -0.855 1.00 0.00 H new ATOM 134 N GLU A 14 11.130 -2.366 0.451 1.00 0.00 N ATOM 135 CA GLU A 14 9.997 -1.516 0.721 1.00 0.00 C ATOM 136 C GLU A 14 9.294 -1.186 -0.576 1.00 0.00 C ATOM 137 O GLU A 14 8.073 -1.131 -0.624 1.00 0.00 O ATOM 138 CB GLU A 14 10.519 -0.222 1.326 1.00 0.00 C ATOM 139 CG GLU A 14 11.341 -0.527 2.570 1.00 0.00 C ATOM 140 CD GLU A 14 11.789 0.748 3.281 1.00 0.00 C ATOM 141 OE1 GLU A 14 11.938 1.780 2.588 1.00 0.00 O ATOM 142 OE2 GLU A 14 11.983 0.690 4.515 1.00 0.00 O ATOM 0 H GLU A 14 11.997 -1.852 0.294 1.00 0.00 H new ATOM 0 HA GLU A 14 9.304 -2.017 1.397 1.00 0.00 H new ATOM 0 HB2 GLU A 14 11.130 0.310 0.597 1.00 0.00 H new ATOM 0 HB3 GLU A 14 9.686 0.432 1.581 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.751 -1.137 3.255 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.216 -1.115 2.292 1.00 0.00 H new ATOM 149 N GLN A 15 10.082 -0.970 -1.626 1.00 0.00 N ATOM 150 CA GLN A 15 9.587 -0.468 -2.896 1.00 0.00 C ATOM 151 C GLN A 15 8.892 -1.569 -3.685 1.00 0.00 C ATOM 152 O GLN A 15 8.277 -1.289 -4.711 1.00 0.00 O ATOM 153 CB GLN A 15 10.774 0.090 -3.692 1.00 0.00 C ATOM 154 CG GLN A 15 11.165 1.508 -3.268 1.00 0.00 C ATOM 155 CD GLN A 15 11.302 1.642 -1.772 1.00 0.00 C ATOM 156 OE1 GLN A 15 12.352 1.370 -1.200 1.00 0.00 O ATOM 157 NE2 GLN A 15 10.217 2.066 -1.136 1.00 0.00 N ATOM 0 H GLN A 15 11.088 -1.141 -1.615 1.00 0.00 H new ATOM 0 HA GLN A 15 8.854 0.318 -2.715 1.00 0.00 H new ATOM 0 HB2 GLN A 15 11.632 -0.571 -3.566 1.00 0.00 H new ATOM 0 HB3 GLN A 15 10.525 0.090 -4.753 1.00 0.00 H new ATOM 0 HG2 GLN A 15 12.108 1.779 -3.743 1.00 0.00 H new ATOM 0 HG3 GLN A 15 10.414 2.212 -3.626 1.00 0.00 H new ATOM 0 HE21 GLN A 15 9.369 2.279 -1.661 1.00 0.00 H new ATOM 0 HE22 GLN A 15 10.232 2.179 -0.122 1.00 0.00 H new ATOM 166 N GLU A 16 8.977 -2.816 -3.218 1.00 0.00 N ATOM 167 CA GLU A 16 8.313 -3.910 -3.910 1.00 0.00 C ATOM 168 C GLU A 16 6.865 -3.984 -3.456 1.00 0.00 C ATOM 169 O GLU A 16 6.049 -4.668 -4.074 1.00 0.00 O ATOM 170 CB GLU A 16 9.061 -5.227 -3.680 1.00 0.00 C ATOM 171 CG GLU A 16 9.034 -5.612 -2.203 1.00 0.00 C ATOM 172 CD GLU A 16 9.603 -7.016 -1.997 1.00 0.00 C ATOM 173 OE1 GLU A 16 10.848 -7.145 -1.975 1.00 0.00 O ATOM 174 OE2 GLU A 16 8.785 -7.953 -1.863 1.00 0.00 O ATOM 0 H GLU A 16 9.490 -3.086 -2.379 1.00 0.00 H new ATOM 0 HA GLU A 16 8.323 -3.728 -4.985 1.00 0.00 H new ATOM 0 HB2 GLU A 16 8.606 -6.018 -4.276 1.00 0.00 H new ATOM 0 HB3 GLU A 16 10.093 -5.128 -4.016 1.00 0.00 H new ATOM 0 HG2 GLU A 16 9.612 -4.892 -1.624 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.010 -5.571 -1.831 1.00 0.00 H new ATOM 181 N ALA A 17 6.551 -3.269 -2.374 1.00 0.00 N ATOM 182 CA ALA A 17 5.181 -3.081 -1.952 1.00 0.00 C ATOM 183 C ALA A 17 4.783 -1.616 -2.085 1.00 0.00 C ATOM 184 O ALA A 17 3.746 -1.328 -2.667 1.00 0.00 O ATOM 185 CB ALA A 17 4.997 -3.631 -0.542 1.00 0.00 C ATOM 0 H ALA A 17 7.240 -2.812 -1.777 1.00 0.00 H new ATOM 0 HA ALA A 17 4.508 -3.641 -2.601 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.963 -3.487 -0.227 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.235 -4.695 -0.532 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.661 -3.105 0.143 1.00 0.00 H new ATOM 191 N ILE A 18 5.586 -0.684 -1.563 1.00 0.00 N ATOM 192 CA ILE A 18 5.277 0.737 -1.634 1.00 0.00 C ATOM 193 C ILE A 18 5.066 1.207 -3.054 1.00 0.00 C ATOM 194 O ILE A 18 4.044 1.820 -3.325 1.00 0.00 O ATOM 195 CB ILE A 18 6.403 1.560 -0.999 1.00 0.00 C ATOM 196 CG1 ILE A 18 6.124 1.570 0.494 1.00 0.00 C ATOM 197 CG2 ILE A 18 6.459 3.001 -1.521 1.00 0.00 C ATOM 198 CD1 ILE A 18 7.272 2.216 1.266 1.00 0.00 C ATOM 0 H ILE A 18 6.461 -0.897 -1.084 1.00 0.00 H new ATOM 0 HA ILE A 18 4.347 0.884 -1.085 1.00 0.00 H new ATOM 0 HB ILE A 18 7.366 1.113 -1.248 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.199 2.113 0.690 1.00 0.00 H new ATOM 0 HG13 ILE A 18 5.975 0.549 0.846 1.00 0.00 H new ATOM 0 HG21 ILE A 18 7.276 3.533 -1.034 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.623 2.992 -2.599 1.00 0.00 H new ATOM 0 HG23 ILE A 18 5.517 3.504 -1.302 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.043 2.209 2.332 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.190 1.657 1.088 1.00 0.00 H new ATOM 0 HD13 ILE A 18 7.403 3.245 0.930 1.00 0.00 H new ATOM 210 N GLU A 19 5.995 0.944 -3.966 1.00 0.00 N ATOM 211 CA GLU A 19 5.859 1.541 -5.281 1.00 0.00 C ATOM 212 C GLU A 19 4.767 0.844 -6.081 1.00 0.00 C ATOM 213 O GLU A 19 4.237 1.409 -7.033 1.00 0.00 O ATOM 214 CB GLU A 19 7.200 1.553 -5.994 1.00 0.00 C ATOM 215 CG GLU A 19 8.242 2.200 -5.085 1.00 0.00 C ATOM 216 CD GLU A 19 9.405 2.767 -5.892 1.00 0.00 C ATOM 217 OE1 GLU A 19 10.062 1.973 -6.601 1.00 0.00 O ATOM 218 OE2 GLU A 19 9.634 3.994 -5.796 1.00 0.00 O ATOM 0 H GLU A 19 6.812 0.350 -3.828 1.00 0.00 H new ATOM 0 HA GLU A 19 5.546 2.580 -5.175 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.501 0.536 -6.247 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.123 2.105 -6.931 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.777 2.997 -4.504 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.615 1.463 -4.374 1.00 0.00 H new ATOM 225 N SER A 20 4.427 -0.384 -5.691 1.00 0.00 N ATOM 226 CA SER A 20 3.382 -1.133 -6.371 1.00 0.00 C ATOM 227 C SER A 20 2.047 -0.642 -5.841 1.00 0.00 C ATOM 228 O SER A 20 1.046 -0.591 -6.553 1.00 0.00 O ATOM 229 CB SER A 20 3.554 -2.622 -6.073 1.00 0.00 C ATOM 230 OG SER A 20 2.709 -3.382 -6.911 1.00 0.00 O ATOM 0 H SER A 20 4.861 -0.876 -4.910 1.00 0.00 H new ATOM 0 HA SER A 20 3.434 -0.988 -7.450 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.592 -2.915 -6.228 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.319 -2.822 -5.028 1.00 0.00 H new ATOM 0 HG SER A 20 2.826 -4.335 -6.715 1.00 0.00 H new ATOM 236 N PHE A 21 2.061 -0.278 -4.562 1.00 0.00 N ATOM 237 CA PHE A 21 0.902 0.174 -3.837 1.00 0.00 C ATOM 238 C PHE A 21 0.589 1.616 -4.183 1.00 0.00 C ATOM 239 O PHE A 21 -0.460 1.918 -4.741 1.00 0.00 O ATOM 240 CB PHE A 21 1.209 0.037 -2.354 1.00 0.00 C ATOM 241 CG PHE A 21 0.025 0.293 -1.471 1.00 0.00 C ATOM 242 CD1 PHE A 21 -0.326 1.600 -1.118 1.00 0.00 C ATOM 243 CD2 PHE A 21 -0.723 -0.793 -1.018 1.00 0.00 C ATOM 244 CE1 PHE A 21 -1.424 1.822 -0.278 1.00 0.00 C ATOM 245 CE2 PHE A 21 -1.817 -0.575 -0.173 1.00 0.00 C ATOM 246 CZ PHE A 21 -2.163 0.729 0.199 1.00 0.00 C ATOM 0 H PHE A 21 2.909 -0.294 -3.995 1.00 0.00 H new ATOM 0 HA PHE A 21 0.029 -0.423 -4.102 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.586 -0.967 -2.161 1.00 0.00 H new ATOM 0 HB3 PHE A 21 2.006 0.733 -2.090 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.248 2.435 -1.492 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -0.460 -1.797 -1.318 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.700 2.828 0.001 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.394 -1.412 0.192 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.003 0.895 0.857 1.00 0.00 H new ATOM 256 N THR A 22 1.524 2.502 -3.844 1.00 0.00 N ATOM 257 CA THR A 22 1.429 3.923 -4.094 1.00 0.00 C ATOM 258 C THR A 22 1.120 4.252 -5.559 1.00 0.00 C ATOM 259 O THR A 22 0.522 5.293 -5.824 1.00 0.00 O ATOM 260 CB THR A 22 2.753 4.521 -3.632 1.00 0.00 C ATOM 261 OG1 THR A 22 2.591 5.876 -3.285 1.00 0.00 O ATOM 262 CG2 THR A 22 3.823 4.392 -4.713 1.00 0.00 C ATOM 0 H THR A 22 2.389 2.235 -3.375 1.00 0.00 H new ATOM 0 HA THR A 22 0.591 4.353 -3.545 1.00 0.00 H new ATOM 0 HB THR A 22 3.078 3.963 -2.754 1.00 0.00 H new ATOM 0 HG1 THR A 22 1.758 5.987 -2.781 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.756 4.827 -4.355 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.980 3.339 -4.946 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.498 4.918 -5.611 1.00 0.00 H new ATOM 270 N SER A 23 1.505 3.398 -6.518 1.00 0.00 N ATOM 271 CA SER A 23 1.145 3.592 -7.907 1.00 0.00 C ATOM 272 C SER A 23 -0.243 3.035 -8.223 1.00 0.00 C ATOM 273 O SER A 23 -0.915 3.533 -9.127 1.00 0.00 O ATOM 274 CB SER A 23 2.188 2.878 -8.753 1.00 0.00 C ATOM 275 OG SER A 23 3.385 3.627 -8.795 1.00 0.00 O ATOM 0 H SER A 23 2.068 2.566 -6.343 1.00 0.00 H new ATOM 0 HA SER A 23 1.116 4.660 -8.124 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.385 1.889 -8.340 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.807 2.732 -9.764 1.00 0.00 H new ATOM 0 HG SER A 23 4.063 3.192 -8.237 1.00 0.00 H new ATOM 281 N LEU A 24 -0.683 2.013 -7.486 1.00 0.00 N ATOM 282 CA LEU A 24 -2.003 1.420 -7.658 1.00 0.00 C ATOM 283 C LEU A 24 -3.074 2.203 -6.891 1.00 0.00 C ATOM 284 O LEU A 24 -4.261 2.074 -7.189 1.00 0.00 O ATOM 285 CB LEU A 24 -1.916 -0.034 -7.184 1.00 0.00 C ATOM 286 CG LEU A 24 -3.227 -0.815 -7.277 1.00 0.00 C ATOM 287 CD1 LEU A 24 -3.734 -0.894 -8.718 1.00 0.00 C ATOM 288 CD2 LEU A 24 -2.973 -2.228 -6.766 1.00 0.00 C ATOM 0 H LEU A 24 -0.128 1.574 -6.751 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.301 1.455 -8.706 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.159 -0.550 -7.774 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.575 -0.045 -6.149 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.983 -0.304 -6.681 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.667 -1.456 -8.745 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.906 0.113 -9.099 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.991 -1.395 -9.338 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.895 -2.806 -6.822 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.208 -2.704 -7.379 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.634 -2.185 -5.731 1.00 0.00 H new ATOM 300 N THR A 25 -2.666 3.012 -5.910 1.00 0.00 N ATOM 301 CA THR A 25 -3.580 3.793 -5.086 1.00 0.00 C ATOM 302 C THR A 25 -3.357 5.285 -5.267 1.00 0.00 C ATOM 303 O THR A 25 -4.071 6.092 -4.674 1.00 0.00 O ATOM 304 CB THR A 25 -3.427 3.425 -3.611 1.00 0.00 C ATOM 305 OG1 THR A 25 -2.174 3.879 -3.158 1.00 0.00 O ATOM 306 CG2 THR A 25 -3.495 1.916 -3.400 1.00 0.00 C ATOM 0 H THR A 25 -1.684 3.141 -5.667 1.00 0.00 H new ATOM 0 HA THR A 25 -4.593 3.555 -5.411 1.00 0.00 H new ATOM 0 HB THR A 25 -4.243 3.891 -3.058 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.464 3.336 -3.561 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.382 1.691 -2.339 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.457 1.543 -3.750 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.694 1.434 -3.960 1.00 0.00 H new ATOM 314 N LYS A 26 -2.368 5.641 -6.092 1.00 0.00 N ATOM 315 CA LYS A 26 -2.185 7.007 -6.539 1.00 0.00 C ATOM 316 C LYS A 26 -1.868 7.960 -5.384 1.00 0.00 C ATOM 317 O LYS A 26 -1.913 9.178 -5.559 1.00 0.00 O ATOM 318 CB LYS A 26 -3.431 7.419 -7.332 1.00 0.00 C ATOM 319 CG LYS A 26 -3.955 6.278 -8.222 1.00 0.00 C ATOM 320 CD LYS A 26 -3.030 6.032 -9.414 1.00 0.00 C ATOM 321 CE LYS A 26 -3.511 4.819 -10.211 1.00 0.00 C ATOM 322 NZ LYS A 26 -4.797 5.084 -10.885 1.00 0.00 N ATOM 0 H LYS A 26 -1.679 4.986 -6.462 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.313 7.068 -7.190 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.215 7.727 -6.640 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.196 8.283 -7.953 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.042 5.365 -7.633 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.955 6.523 -8.580 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.009 6.913 -10.055 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.011 5.867 -9.065 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.760 4.550 -10.953 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.619 3.964 -9.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.016 4.302 -11.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.551 5.166 -10.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.731 5.972 -11.423 1.00 0.00 H new ATOM 336 N CYS A 27 -1.553 7.411 -4.207 1.00 0.00 N ATOM 337 CA CYS A 27 -1.221 8.198 -3.031 1.00 0.00 C ATOM 338 C CYS A 27 0.263 8.558 -3.018 1.00 0.00 C ATOM 339 O CYS A 27 0.998 8.262 -3.961 1.00 0.00 O ATOM 340 CB CYS A 27 -1.624 7.415 -1.775 1.00 0.00 C ATOM 341 SG CYS A 27 -0.508 6.006 -1.527 1.00 0.00 S ATOM 0 H CYS A 27 -1.523 6.404 -4.050 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.774 9.137 -3.052 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.593 8.070 -0.904 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.651 7.062 -1.872 1.00 0.00 H new ATOM 0 HG CYS A 27 -1.002 4.953 -2.108 1.00 0.00 H new ATOM 347 N ASP A 28 0.709 9.201 -1.935 1.00 0.00 N ATOM 348 CA ASP A 28 2.110 9.544 -1.754 1.00 0.00 C ATOM 349 C ASP A 28 2.859 8.336 -1.178 1.00 0.00 C ATOM 350 O ASP A 28 2.275 7.587 -0.391 1.00 0.00 O ATOM 351 CB ASP A 28 2.195 10.769 -0.842 1.00 0.00 C ATOM 352 CG ASP A 28 3.634 11.215 -0.618 1.00 0.00 C ATOM 353 OD1 ASP A 28 4.257 10.687 0.328 1.00 0.00 O ATOM 354 OD2 ASP A 28 4.098 12.078 -1.395 1.00 0.00 O ATOM 0 H ASP A 28 0.107 9.494 -1.166 1.00 0.00 H new ATOM 0 HA ASP A 28 2.581 9.794 -2.705 1.00 0.00 H new ATOM 0 HB2 ASP A 28 1.626 11.588 -1.281 1.00 0.00 H new ATOM 0 HB3 ASP A 28 1.733 10.539 0.118 1.00 0.00 H new ATOM 359 N PRO A 29 4.133 8.126 -1.546 1.00 0.00 N ATOM 360 CA PRO A 29 4.935 6.996 -1.087 1.00 0.00 C ATOM 361 C PRO A 29 5.084 6.891 0.435 1.00 0.00 C ATOM 362 O PRO A 29 5.595 5.884 0.920 1.00 0.00 O ATOM 363 CB PRO A 29 6.306 7.190 -1.739 1.00 0.00 C ATOM 364 CG PRO A 29 6.000 8.018 -2.982 1.00 0.00 C ATOM 365 CD PRO A 29 4.888 8.932 -2.486 1.00 0.00 C ATOM 0 HA PRO A 29 4.440 6.067 -1.369 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.997 7.707 -1.073 1.00 0.00 H new ATOM 0 HB3 PRO A 29 6.766 6.236 -1.996 1.00 0.00 H new ATOM 0 HG2 PRO A 29 6.870 8.580 -3.322 1.00 0.00 H new ATOM 0 HG3 PRO A 29 5.676 7.397 -3.817 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.293 9.823 -2.006 1.00 0.00 H new ATOM 0 HD3 PRO A 29 4.259 9.272 -3.309 1.00 0.00 H new ATOM 373 N LYS A 30 4.653 7.906 1.192 1.00 0.00 N ATOM 374 CA LYS A 30 4.702 7.875 2.648 1.00 0.00 C ATOM 375 C LYS A 30 3.349 7.505 3.244 1.00 0.00 C ATOM 376 O LYS A 30 3.259 7.204 4.430 1.00 0.00 O ATOM 377 CB LYS A 30 5.167 9.237 3.159 1.00 0.00 C ATOM 378 CG LYS A 30 6.498 9.573 2.493 1.00 0.00 C ATOM 379 CD LYS A 30 7.155 10.798 3.127 1.00 0.00 C ATOM 380 CE LYS A 30 6.259 12.027 2.966 1.00 0.00 C ATOM 381 NZ LYS A 30 6.887 13.230 3.542 1.00 0.00 N ATOM 0 H LYS A 30 4.263 8.767 0.809 1.00 0.00 H new ATOM 0 HA LYS A 30 5.409 7.107 2.961 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.425 10.002 2.930 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.280 9.217 4.243 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.170 8.718 2.572 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.337 9.756 1.430 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.341 10.612 4.185 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.123 10.982 2.660 1.00 0.00 H new ATOM 0 HE2 LYS A 30 6.053 12.193 1.909 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.301 11.847 3.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.254 14.046 3.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.061 13.079 4.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 7.790 13.415 3.060 1.00 0.00 H new ATOM 395 N VAL A 31 2.301 7.527 2.422 1.00 0.00 N ATOM 396 CA VAL A 31 0.964 7.128 2.852 1.00 0.00 C ATOM 397 C VAL A 31 0.790 5.634 2.620 1.00 0.00 C ATOM 398 O VAL A 31 0.172 4.950 3.433 1.00 0.00 O ATOM 399 CB VAL A 31 -0.106 7.940 2.112 1.00 0.00 C ATOM 400 CG1 VAL A 31 -1.501 7.555 2.602 1.00 0.00 C ATOM 401 CG2 VAL A 31 0.096 9.434 2.364 1.00 0.00 C ATOM 0 H VAL A 31 2.355 7.820 1.446 1.00 0.00 H new ATOM 0 HA VAL A 31 0.845 7.333 3.916 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.015 7.725 1.047 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.249 8.140 2.067 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.671 6.494 2.419 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.580 7.756 3.670 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.670 9.999 1.833 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.021 9.636 3.432 1.00 0.00 H new ATOM 0 HG23 VAL A 31 1.081 9.733 2.006 1.00 0.00 H new ATOM 411 N SER A 32 1.332 5.119 1.512 1.00 0.00 N ATOM 412 CA SER A 32 1.328 3.693 1.237 1.00 0.00 C ATOM 413 C SER A 32 1.949 2.969 2.421 1.00 0.00 C ATOM 414 O SER A 32 1.402 2.008 2.959 1.00 0.00 O ATOM 415 CB SER A 32 2.185 3.450 -0.008 1.00 0.00 C ATOM 416 OG SER A 32 3.517 3.864 0.206 1.00 0.00 O ATOM 0 H SER A 32 1.781 5.681 0.789 1.00 0.00 H new ATOM 0 HA SER A 32 0.313 3.330 1.075 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.167 2.391 -0.265 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.764 3.991 -0.855 1.00 0.00 H new ATOM 0 HG SER A 32 3.529 4.813 0.451 1.00 0.00 H new ATOM 422 N ARG A 33 3.111 3.479 2.809 1.00 0.00 N ATOM 423 CA ARG A 33 3.956 3.039 3.891 1.00 0.00 C ATOM 424 C ARG A 33 3.194 2.964 5.200 1.00 0.00 C ATOM 425 O ARG A 33 3.222 1.930 5.854 1.00 0.00 O ATOM 426 CB ARG A 33 5.071 4.079 3.884 1.00 0.00 C ATOM 427 CG ARG A 33 6.189 3.737 4.858 1.00 0.00 C ATOM 428 CD ARG A 33 7.440 4.551 4.537 1.00 0.00 C ATOM 429 NE ARG A 33 8.586 4.075 5.322 1.00 0.00 N ATOM 430 CZ ARG A 33 9.662 3.470 4.808 1.00 0.00 C ATOM 431 NH1 ARG A 33 9.811 3.323 3.494 1.00 0.00 N ATOM 432 NH2 ARG A 33 10.608 3.005 5.614 1.00 0.00 N ATOM 0 H ARG A 33 3.514 4.282 2.326 1.00 0.00 H new ATOM 0 HA ARG A 33 4.342 2.026 3.774 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.482 4.161 2.878 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.656 5.054 4.139 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.866 3.941 5.879 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.416 2.672 4.802 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.665 4.476 3.473 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.259 5.604 4.751 1.00 0.00 H new ATOM 0 HE ARG A 33 8.559 4.216 6.332 1.00 0.00 H new ATOM 0 HH11 ARG A 33 9.096 3.675 2.857 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.640 2.858 3.124 1.00 0.00 H new ATOM 0 HH21 ARG A 33 10.514 3.109 6.624 1.00 0.00 H new ATOM 0 HH22 ARG A 33 11.429 2.543 5.223 1.00 0.00 H new ATOM 446 N LYS A 34 2.507 4.030 5.601 1.00 0.00 N ATOM 447 CA LYS A 34 1.803 4.009 6.875 1.00 0.00 C ATOM 448 C LYS A 34 0.621 3.036 6.874 1.00 0.00 C ATOM 449 O LYS A 34 0.158 2.665 7.949 1.00 0.00 O ATOM 450 CB LYS A 34 1.318 5.416 7.211 1.00 0.00 C ATOM 451 CG LYS A 34 2.503 6.328 7.542 1.00 0.00 C ATOM 452 CD LYS A 34 2.034 7.737 7.901 1.00 0.00 C ATOM 453 CE LYS A 34 1.271 8.383 6.743 1.00 0.00 C ATOM 454 NZ LYS A 34 0.842 9.754 7.089 1.00 0.00 N ATOM 0 H LYS A 34 2.424 4.900 5.075 1.00 0.00 H new ATOM 0 HA LYS A 34 2.504 3.661 7.633 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.761 5.826 6.369 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.633 5.378 8.058 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.068 5.907 8.374 1.00 0.00 H new ATOM 0 HG3 LYS A 34 3.179 6.374 6.688 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.394 7.696 8.782 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.895 8.354 8.161 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.904 8.409 5.856 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.399 7.777 6.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 0.327 10.169 6.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 0.220 9.723 7.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.677 10.336 7.303 1.00 0.00 H new ATOM 468 N TYR A 35 0.129 2.613 5.704 1.00 0.00 N ATOM 469 CA TYR A 35 -0.919 1.600 5.624 1.00 0.00 C ATOM 470 C TYR A 35 -0.304 0.219 5.422 1.00 0.00 C ATOM 471 O TYR A 35 -0.942 -0.793 5.700 1.00 0.00 O ATOM 472 CB TYR A 35 -1.873 1.918 4.470 1.00 0.00 C ATOM 473 CG TYR A 35 -2.983 2.892 4.800 1.00 0.00 C ATOM 474 CD1 TYR A 35 -2.721 4.264 4.894 1.00 0.00 C ATOM 475 CD2 TYR A 35 -4.285 2.410 4.999 1.00 0.00 C ATOM 476 CE1 TYR A 35 -3.766 5.161 5.162 1.00 0.00 C ATOM 477 CE2 TYR A 35 -5.336 3.299 5.271 1.00 0.00 C ATOM 478 CZ TYR A 35 -5.078 4.683 5.349 1.00 0.00 C ATOM 479 OH TYR A 35 -6.092 5.555 5.608 1.00 0.00 O ATOM 0 H TYR A 35 0.444 2.961 4.798 1.00 0.00 H new ATOM 0 HA TYR A 35 -1.479 1.604 6.559 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -1.292 2.322 3.641 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -2.320 0.987 4.123 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -1.714 4.632 4.760 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -4.480 1.349 4.943 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -3.564 6.220 5.225 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -6.338 2.925 5.420 1.00 0.00 H new ATOM 0 HH TYR A 35 -6.932 5.060 5.709 1.00 0.00 H new ATOM 489 N LEU A 36 0.939 0.166 4.942 1.00 0.00 N ATOM 490 CA LEU A 36 1.657 -1.089 4.798 1.00 0.00 C ATOM 491 C LEU A 36 2.112 -1.543 6.179 1.00 0.00 C ATOM 492 O LEU A 36 2.064 -2.729 6.486 1.00 0.00 O ATOM 493 CB LEU A 36 2.834 -0.894 3.839 1.00 0.00 C ATOM 494 CG LEU A 36 2.544 -1.473 2.451 1.00 0.00 C ATOM 495 CD1 LEU A 36 1.333 -0.841 1.764 1.00 0.00 C ATOM 496 CD2 LEU A 36 3.746 -1.245 1.542 1.00 0.00 C ATOM 0 H LEU A 36 1.467 0.987 4.646 1.00 0.00 H new ATOM 0 HA LEU A 36 1.017 -1.863 4.375 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.056 0.169 3.749 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.722 -1.372 4.253 1.00 0.00 H new ATOM 0 HG LEU A 36 2.335 -2.531 2.608 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.189 -1.300 0.786 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.444 -1.000 2.375 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.502 0.229 1.641 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.539 -1.657 0.555 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.939 -0.176 1.456 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.621 -1.739 1.965 1.00 0.00 H new ATOM 508 N GLN A 37 2.548 -0.603 7.019 1.00 0.00 N ATOM 509 CA GLN A 37 2.983 -0.889 8.376 1.00 0.00 C ATOM 510 C GLN A 37 1.834 -1.417 9.240 1.00 0.00 C ATOM 511 O GLN A 37 2.071 -2.025 10.282 1.00 0.00 O ATOM 512 CB GLN A 37 3.558 0.380 8.973 1.00 0.00 C ATOM 513 CG GLN A 37 4.817 0.711 8.179 1.00 0.00 C ATOM 514 CD GLN A 37 5.479 1.966 8.699 1.00 0.00 C ATOM 515 OE1 GLN A 37 5.291 2.369 9.845 1.00 0.00 O ATOM 516 NE2 GLN A 37 6.271 2.602 7.855 1.00 0.00 N ATOM 0 H GLN A 37 2.607 0.384 6.769 1.00 0.00 H new ATOM 0 HA GLN A 37 3.743 -1.670 8.348 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.838 1.196 8.913 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.793 0.239 10.028 1.00 0.00 H new ATOM 0 HG2 GLN A 37 5.516 -0.123 8.238 1.00 0.00 H new ATOM 0 HG3 GLN A 37 4.563 0.840 7.127 1.00 0.00 H new ATOM 0 HE21 GLN A 37 6.405 2.241 6.911 1.00 0.00 H new ATOM 0 HE22 GLN A 37 6.748 3.455 8.147 1.00 0.00 H new ATOM 525 N ARG A 38 0.588 -1.186 8.808 1.00 0.00 N ATOM 526 CA ARG A 38 -0.603 -1.669 9.498 1.00 0.00 C ATOM 527 C ARG A 38 -0.884 -3.130 9.156 1.00 0.00 C ATOM 528 O ARG A 38 -1.743 -3.753 9.776 1.00 0.00 O ATOM 529 CB ARG A 38 -1.804 -0.815 9.080 1.00 0.00 C ATOM 530 CG ARG A 38 -1.718 0.595 9.656 1.00 0.00 C ATOM 531 CD ARG A 38 -2.868 1.478 9.166 1.00 0.00 C ATOM 532 NE ARG A 38 -4.165 0.801 9.276 1.00 0.00 N ATOM 533 CZ ARG A 38 -4.839 0.603 10.410 1.00 0.00 C ATOM 534 NH1 ARG A 38 -4.387 1.076 11.569 1.00 0.00 N ATOM 535 NH2 ARG A 38 -5.979 -0.080 10.382 1.00 0.00 N ATOM 0 H ARG A 38 0.382 -0.654 7.963 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.435 -1.593 10.572 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.853 -0.762 7.992 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -2.725 -1.291 9.417 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.736 0.545 10.745 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -0.767 1.046 9.373 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.890 2.400 9.747 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.692 1.759 8.128 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.586 0.453 8.414 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -3.512 1.599 11.600 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -4.916 0.915 12.426 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.332 -0.448 9.498 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.501 -0.236 11.244 1.00 0.00 H new ATOM 549 N ASN A 39 -0.162 -3.675 8.171 1.00 0.00 N ATOM 550 CA ASN A 39 -0.442 -4.997 7.632 1.00 0.00 C ATOM 551 C ASN A 39 0.840 -5.772 7.333 1.00 0.00 C ATOM 552 O ASN A 39 0.852 -6.630 6.453 1.00 0.00 O ATOM 553 CB ASN A 39 -1.317 -4.853 6.384 1.00 0.00 C ATOM 554 CG ASN A 39 -2.648 -4.183 6.699 1.00 0.00 C ATOM 555 OD1 ASN A 39 -3.631 -4.857 6.992 1.00 0.00 O ATOM 556 ND2 ASN A 39 -2.697 -2.854 6.647 1.00 0.00 N ATOM 0 H ASN A 39 0.630 -3.208 7.730 1.00 0.00 H new ATOM 0 HA ASN A 39 -0.981 -5.577 8.382 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -0.785 -4.269 5.633 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -1.499 -5.837 5.952 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -3.569 -2.367 6.854 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.862 -2.322 6.400 1.00 0.00 H new ATOM 563 N HIS A 40 1.925 -5.475 8.059 1.00 0.00 N ATOM 564 CA HIS A 40 3.217 -6.131 7.884 1.00 0.00 C ATOM 565 C HIS A 40 3.703 -6.068 6.436 1.00 0.00 C ATOM 566 O HIS A 40 4.361 -6.992 5.957 1.00 0.00 O ATOM 567 CB HIS A 40 3.158 -7.570 8.387 1.00 0.00 C ATOM 568 CG HIS A 40 2.454 -7.729 9.708 1.00 0.00 C ATOM 569 ND1 HIS A 40 2.709 -6.992 10.871 1.00 0.00 N ATOM 570 CD2 HIS A 40 1.457 -8.628 9.952 1.00 0.00 C ATOM 571 CE1 HIS A 40 1.850 -7.470 11.787 1.00 0.00 C ATOM 572 NE2 HIS A 40 1.091 -8.453 11.268 1.00 0.00 N ATOM 0 H HIS A 40 1.926 -4.764 8.791 1.00 0.00 H new ATOM 0 HA HIS A 40 3.947 -5.586 8.483 1.00 0.00 H new ATOM 0 HB2 HIS A 40 2.653 -8.184 7.642 1.00 0.00 H new ATOM 0 HB3 HIS A 40 4.174 -7.953 8.480 1.00 0.00 H new ATOM 0 HD2 HIS A 40 1.038 -9.336 9.252 1.00 0.00 H new ATOM 0 HE1 HIS A 40 1.778 -7.113 12.804 1.00 0.00 H new ATOM 0 HE2 HIS A 40 0.370 -8.977 11.763 1.00 0.00 H new ATOM 580 N TRP A 41 3.376 -4.977 5.741 1.00 0.00 N ATOM 581 CA TRP A 41 3.726 -4.752 4.350 1.00 0.00 C ATOM 582 C TRP A 41 3.156 -5.821 3.419 1.00 0.00 C ATOM 583 O TRP A 41 3.756 -6.145 2.394 1.00 0.00 O ATOM 584 CB TRP A 41 5.231 -4.530 4.199 1.00 0.00 C ATOM 585 CG TRP A 41 5.771 -3.333 4.908 1.00 0.00 C ATOM 586 CD1 TRP A 41 5.627 -3.057 6.223 1.00 0.00 C ATOM 587 CD2 TRP A 41 6.543 -2.231 4.352 1.00 0.00 C ATOM 588 NE1 TRP A 41 6.281 -1.882 6.516 1.00 0.00 N ATOM 589 CE2 TRP A 41 6.843 -1.315 5.397 1.00 0.00 C ATOM 590 CE3 TRP A 41 6.996 -1.899 3.063 1.00 0.00 C ATOM 591 CZ2 TRP A 41 7.566 -0.138 5.179 1.00 0.00 C ATOM 592 CZ3 TRP A 41 7.682 -0.705 2.832 1.00 0.00 C ATOM 593 CH2 TRP A 41 8.001 0.161 3.881 1.00 0.00 C ATOM 0 H TRP A 41 2.845 -4.207 6.148 1.00 0.00 H new ATOM 0 HA TRP A 41 3.245 -3.830 4.025 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.751 -5.415 4.566 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.464 -4.440 3.138 1.00 0.00 H new ATOM 0 HD1 TRP A 41 5.084 -3.663 6.933 1.00 0.00 H new ATOM 0 HE1 TRP A 41 6.341 -1.480 7.452 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.811 -2.576 2.242 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 7.786 0.530 5.998 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 7.971 -0.446 1.824 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.578 1.054 3.693 1.00 0.00 H new ATOM 604 N ASN A 42 1.991 -6.369 3.771 1.00 0.00 N ATOM 605 CA ASN A 42 1.281 -7.295 2.914 1.00 0.00 C ATOM 606 C ASN A 42 0.431 -6.445 1.994 1.00 0.00 C ATOM 607 O ASN A 42 -0.512 -5.799 2.451 1.00 0.00 O ATOM 608 CB ASN A 42 0.396 -8.214 3.750 1.00 0.00 C ATOM 609 CG ASN A 42 -0.190 -9.320 2.887 1.00 0.00 C ATOM 610 OD1 ASN A 42 -1.000 -9.057 2.006 1.00 0.00 O ATOM 611 ND2 ASN A 42 0.215 -10.564 3.128 1.00 0.00 N ATOM 0 H ASN A 42 1.522 -6.178 4.657 1.00 0.00 H new ATOM 0 HA ASN A 42 1.969 -7.927 2.352 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.978 -8.649 4.562 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.408 -7.637 4.207 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -0.150 -11.336 2.571 1.00 0.00 H new ATOM 0 HD22 ASN A 42 0.891 -10.746 3.870 1.00 0.00 H new ATOM 618 N ILE A 43 0.746 -6.423 0.701 1.00 0.00 N ATOM 619 CA ILE A 43 0.099 -5.469 -0.176 1.00 0.00 C ATOM 620 C ILE A 43 -1.381 -5.803 -0.392 1.00 0.00 C ATOM 621 O ILE A 43 -2.139 -4.947 -0.835 1.00 0.00 O ATOM 622 CB ILE A 43 0.879 -5.394 -1.492 1.00 0.00 C ATOM 623 CG1 ILE A 43 0.675 -4.017 -2.122 1.00 0.00 C ATOM 624 CG2 ILE A 43 0.440 -6.513 -2.438 1.00 0.00 C ATOM 625 CD1 ILE A 43 1.446 -3.867 -3.430 1.00 0.00 C ATOM 0 H ILE A 43 1.426 -7.038 0.253 1.00 0.00 H new ATOM 0 HA ILE A 43 0.111 -4.485 0.293 1.00 0.00 H new ATOM 0 HB ILE A 43 1.942 -5.532 -1.296 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -0.387 -3.857 -2.307 1.00 0.00 H new ATOM 0 HG13 ILE A 43 0.996 -3.246 -1.421 1.00 0.00 H new ATOM 0 HG21 ILE A 43 1.004 -6.445 -3.368 1.00 0.00 H new ATOM 0 HG22 ILE A 43 0.627 -7.479 -1.970 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -0.624 -6.413 -2.651 1.00 0.00 H new ATOM 0 HD11 ILE A 43 1.272 -2.873 -3.843 1.00 0.00 H new ATOM 0 HD12 ILE A 43 2.511 -4.000 -3.242 1.00 0.00 H new ATOM 0 HD13 ILE A 43 1.106 -4.620 -4.141 1.00 0.00 H new ATOM 637 N ASN A 44 -1.809 -7.029 -0.084 1.00 0.00 N ATOM 638 CA ASN A 44 -3.186 -7.426 -0.321 1.00 0.00 C ATOM 639 C ASN A 44 -4.028 -6.997 0.868 1.00 0.00 C ATOM 640 O ASN A 44 -5.138 -6.485 0.717 1.00 0.00 O ATOM 641 CB ASN A 44 -3.252 -8.943 -0.512 1.00 0.00 C ATOM 642 CG ASN A 44 -4.693 -9.416 -0.572 1.00 0.00 C ATOM 643 OD1 ASN A 44 -5.161 -10.114 0.322 1.00 0.00 O ATOM 644 ND2 ASN A 44 -5.412 -9.038 -1.619 1.00 0.00 N ATOM 0 H ASN A 44 -1.222 -7.755 0.327 1.00 0.00 H new ATOM 0 HA ASN A 44 -3.571 -6.948 -1.222 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -2.735 -9.221 -1.430 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -2.735 -9.440 0.309 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -6.387 -9.328 -1.700 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -4.991 -8.457 -2.344 1.00 0.00 H new ATOM 651 N TYR A 45 -3.480 -7.215 2.060 1.00 0.00 N ATOM 652 CA TYR A 45 -4.114 -6.841 3.304 1.00 0.00 C ATOM 653 C TYR A 45 -4.152 -5.322 3.422 1.00 0.00 C ATOM 654 O TYR A 45 -5.133 -4.749 3.893 1.00 0.00 O ATOM 655 CB TYR A 45 -3.255 -7.391 4.437 1.00 0.00 C ATOM 656 CG TYR A 45 -3.077 -8.892 4.509 1.00 0.00 C ATOM 657 CD1 TYR A 45 -3.754 -9.756 3.632 1.00 0.00 C ATOM 658 CD2 TYR A 45 -2.203 -9.421 5.472 1.00 0.00 C ATOM 659 CE1 TYR A 45 -3.533 -11.139 3.699 1.00 0.00 C ATOM 660 CE2 TYR A 45 -1.988 -10.802 5.556 1.00 0.00 C ATOM 661 CZ TYR A 45 -2.649 -11.669 4.662 1.00 0.00 C ATOM 662 OH TYR A 45 -2.434 -13.012 4.731 1.00 0.00 O ATOM 0 H TYR A 45 -2.572 -7.662 2.182 1.00 0.00 H new ATOM 0 HA TYR A 45 -5.130 -7.233 3.346 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -2.267 -6.938 4.361 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -3.687 -7.057 5.380 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -4.445 -9.355 2.906 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -1.692 -8.757 6.154 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -4.041 -11.800 3.012 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -1.318 -11.202 6.303 1.00 0.00 H new ATOM 0 HH TYR A 45 -1.796 -13.205 5.450 1.00 0.00 H new ATOM 672 N ALA A 46 -3.072 -4.673 2.985 1.00 0.00 N ATOM 673 CA ALA A 46 -2.936 -3.232 3.068 1.00 0.00 C ATOM 674 C ALA A 46 -3.834 -2.524 2.058 1.00 0.00 C ATOM 675 O ALA A 46 -4.232 -1.384 2.293 1.00 0.00 O ATOM 676 CB ALA A 46 -1.468 -2.880 2.847 1.00 0.00 C ATOM 0 H ALA A 46 -2.269 -5.140 2.564 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.255 -2.891 4.053 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -1.340 -1.799 2.905 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -0.860 -3.359 3.614 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -1.154 -3.230 1.864 1.00 0.00 H new ATOM 682 N LEU A 47 -4.164 -3.177 0.938 1.00 0.00 N ATOM 683 CA LEU A 47 -5.067 -2.582 -0.041 1.00 0.00 C ATOM 684 C LEU A 47 -6.499 -2.620 0.482 1.00 0.00 C ATOM 685 O LEU A 47 -7.272 -1.706 0.210 1.00 0.00 O ATOM 686 CB LEU A 47 -4.963 -3.317 -1.382 1.00 0.00 C ATOM 687 CG LEU A 47 -3.767 -2.838 -2.215 1.00 0.00 C ATOM 688 CD1 LEU A 47 -3.583 -3.773 -3.408 1.00 0.00 C ATOM 689 CD2 LEU A 47 -3.993 -1.423 -2.740 1.00 0.00 C ATOM 0 H LEU A 47 -3.822 -4.106 0.693 1.00 0.00 H new ATOM 0 HA LEU A 47 -4.780 -1.543 -0.200 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -4.872 -4.388 -1.201 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -5.882 -3.167 -1.949 1.00 0.00 H new ATOM 0 HG LEU A 47 -2.883 -2.841 -1.577 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -2.734 -3.439 -4.005 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -3.399 -4.786 -3.051 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -4.484 -3.762 -4.021 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -3.129 -1.110 -3.327 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -4.884 -1.406 -3.368 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -4.128 -0.741 -1.901 1.00 0.00 H new ATOM 701 N ASN A 48 -6.862 -3.665 1.232 1.00 0.00 N ATOM 702 CA ASN A 48 -8.199 -3.750 1.797 1.00 0.00 C ATOM 703 C ASN A 48 -8.360 -2.731 2.924 1.00 0.00 C ATOM 704 O ASN A 48 -9.436 -2.164 3.088 1.00 0.00 O ATOM 705 CB ASN A 48 -8.452 -5.174 2.297 1.00 0.00 C ATOM 706 CG ASN A 48 -8.878 -6.095 1.164 1.00 0.00 C ATOM 707 OD1 ASN A 48 -10.068 -6.317 0.955 1.00 0.00 O ATOM 708 ND2 ASN A 48 -7.921 -6.638 0.421 1.00 0.00 N ATOM 0 H ASN A 48 -6.253 -4.452 1.456 1.00 0.00 H new ATOM 0 HA ASN A 48 -8.936 -3.517 1.029 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -7.547 -5.563 2.763 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -9.225 -5.159 3.065 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -8.165 -7.260 -0.350 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -6.942 -6.433 0.621 1.00 0.00 H new ATOM 715 N ASP A 49 -7.301 -2.494 3.698 1.00 0.00 N ATOM 716 CA ASP A 49 -7.343 -1.548 4.802 1.00 0.00 C ATOM 717 C ASP A 49 -7.418 -0.115 4.274 1.00 0.00 C ATOM 718 O ASP A 49 -8.171 0.702 4.795 1.00 0.00 O ATOM 719 CB ASP A 49 -6.108 -1.764 5.676 1.00 0.00 C ATOM 720 CG ASP A 49 -6.120 -0.874 6.911 1.00 0.00 C ATOM 721 OD1 ASP A 49 -6.873 -1.194 7.858 1.00 0.00 O ATOM 722 OD2 ASP A 49 -5.374 0.126 6.906 1.00 0.00 O ATOM 0 H ASP A 49 -6.398 -2.951 3.575 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.236 -1.713 5.405 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.059 -2.809 5.983 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.210 -1.561 5.092 1.00 0.00 H new ATOM 727 N TYR A 50 -6.650 0.208 3.235 1.00 0.00 N ATOM 728 CA TYR A 50 -6.683 1.523 2.620 1.00 0.00 C ATOM 729 C TYR A 50 -8.024 1.788 1.943 1.00 0.00 C ATOM 730 O TYR A 50 -8.535 2.905 2.010 1.00 0.00 O ATOM 731 CB TYR A 50 -5.519 1.587 1.640 1.00 0.00 C ATOM 732 CG TYR A 50 -5.336 2.920 0.956 1.00 0.00 C ATOM 733 CD1 TYR A 50 -6.124 3.224 -0.159 1.00 0.00 C ATOM 734 CD2 TYR A 50 -4.388 3.844 1.424 1.00 0.00 C ATOM 735 CE1 TYR A 50 -5.978 4.452 -0.809 1.00 0.00 C ATOM 736 CE2 TYR A 50 -4.226 5.074 0.772 1.00 0.00 C ATOM 737 CZ TYR A 50 -5.027 5.385 -0.346 1.00 0.00 C ATOM 738 OH TYR A 50 -4.883 6.582 -0.980 1.00 0.00 O ATOM 0 H TYR A 50 -5.990 -0.437 2.800 1.00 0.00 H new ATOM 0 HA TYR A 50 -6.579 2.305 3.372 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -4.601 1.339 2.173 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -5.662 0.821 0.878 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -6.847 2.507 -0.519 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -3.783 3.607 2.287 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -6.593 4.687 -1.665 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -3.490 5.781 1.125 1.00 0.00 H new ATOM 0 HH TYR A 50 -4.372 7.195 -0.410 1.00 0.00 H new ATOM 748 N TYR A 51 -8.601 0.774 1.301 1.00 0.00 N ATOM 749 CA TYR A 51 -9.928 0.889 0.716 1.00 0.00 C ATOM 750 C TYR A 51 -11.008 0.806 1.797 1.00 0.00 C ATOM 751 O TYR A 51 -12.185 0.988 1.499 1.00 0.00 O ATOM 752 CB TYR A 51 -10.119 -0.182 -0.358 1.00 0.00 C ATOM 753 CG TYR A 51 -9.187 -0.081 -1.549 1.00 0.00 C ATOM 754 CD1 TYR A 51 -8.586 1.140 -1.897 1.00 0.00 C ATOM 755 CD2 TYR A 51 -8.919 -1.228 -2.314 1.00 0.00 C ATOM 756 CE1 TYR A 51 -7.738 1.223 -3.012 1.00 0.00 C ATOM 757 CE2 TYR A 51 -8.068 -1.155 -3.428 1.00 0.00 C ATOM 758 CZ TYR A 51 -7.477 0.072 -3.782 1.00 0.00 C ATOM 759 OH TYR A 51 -6.658 0.144 -4.870 1.00 0.00 O ATOM 0 H TYR A 51 -8.165 -0.139 1.174 1.00 0.00 H new ATOM 0 HA TYR A 51 -10.023 1.865 0.241 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -9.988 -1.161 0.102 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -11.147 -0.133 -0.717 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -8.778 2.021 -1.302 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -9.370 -2.171 -2.044 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -7.286 2.167 -3.279 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -7.867 -2.040 -4.013 1.00 0.00 H new ATOM 0 HH TYR A 51 -6.586 -0.741 -5.285 1.00 0.00 H new ATOM 769 N ASP A 52 -10.622 0.532 3.049 1.00 0.00 N ATOM 770 CA ASP A 52 -11.559 0.528 4.170 1.00 0.00 C ATOM 771 C ASP A 52 -11.644 1.907 4.825 1.00 0.00 C ATOM 772 O ASP A 52 -12.585 2.185 5.568 1.00 0.00 O ATOM 773 CB ASP A 52 -11.116 -0.521 5.187 1.00 0.00 C ATOM 774 CG ASP A 52 -12.069 -0.599 6.378 1.00 0.00 C ATOM 775 OD1 ASP A 52 -13.226 -1.025 6.172 1.00 0.00 O ATOM 776 OD2 ASP A 52 -11.622 -0.231 7.486 1.00 0.00 O ATOM 0 H ASP A 52 -9.661 0.309 3.308 1.00 0.00 H new ATOM 0 HA ASP A 52 -12.554 0.281 3.798 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -11.061 -1.496 4.702 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -10.113 -0.283 5.540 1.00 0.00 H new