USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 474 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 61 GLN :FLIP amide:sc= -0.0235 F(o=-14,f=-11) USER MOD Set 1.2: A 64 HIS : no HE2:sc= -11.4! C(o=-11!,f=-17!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot -175:sc= -1.84 USER MOD Single : A 13 MET CE :methyl -159:sc= -2.84! (180deg=-3.84!) USER MOD Single : A 17 ASN : amide:sc= -0.105 K(o=-0.11,f=-0.92) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= -0.214 USER MOD Single : A 24 LYS NZ :NH3+ -125:sc= -0.0252 (180deg=-0.0667) USER MOD Single : A 27 ASN : amide:sc= -0.746 X(o=-0.75,f=-1) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -147:sc= -0.136 (180deg=-1.69!) USER MOD Single : A 42 MET CE :methyl -148:sc= -8.87! (180deg=-12.7!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ -129:sc= 0 (180deg=-0.514) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N ALA A 8 -5.340 -6.254 15.254 1.00 0.00 N ATOM 108 CA ALA A 8 -5.293 -4.970 14.527 1.00 0.00 C ATOM 109 C ALA A 8 -4.064 -4.789 13.641 1.00 0.00 C ATOM 110 O ALA A 8 -3.111 -5.568 13.684 1.00 0.00 O ATOM 111 CB ALA A 8 -5.424 -3.794 15.479 1.00 0.00 C ATOM 0 HA ALA A 8 -6.151 -4.999 13.855 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.386 -2.863 14.914 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.375 -3.859 16.008 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.606 -3.816 16.199 1.00 0.00 H new ATOM 117 N THR A 9 -4.141 -3.745 12.813 1.00 0.00 N ATOM 118 CA THR A 9 -3.097 -3.396 11.851 1.00 0.00 C ATOM 119 C THR A 9 -2.512 -2.005 12.132 1.00 0.00 C ATOM 120 O THR A 9 -3.238 -1.087 12.502 1.00 0.00 O ATOM 121 CB THR A 9 -3.714 -3.409 10.453 1.00 0.00 C ATOM 122 OG1 THR A 9 -4.866 -4.233 10.420 1.00 0.00 O ATOM 123 CG2 THR A 9 -2.775 -3.901 9.390 1.00 0.00 C ATOM 0 H THR A 9 -4.940 -3.112 12.793 1.00 0.00 H new ATOM 0 HA THR A 9 -2.287 -4.121 11.932 1.00 0.00 H new ATOM 0 HB THR A 9 -3.963 -2.369 10.241 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.247 -4.227 9.517 1.00 0.00 H new ATOM 0 HG21 THR A 9 -3.278 -3.884 8.423 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.897 -3.256 9.353 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.467 -4.921 9.620 1.00 0.00 H new ATOM 131 N THR A 10 -1.201 -1.857 11.945 1.00 0.00 N ATOM 132 CA THR A 10 -0.525 -0.584 12.166 1.00 0.00 C ATOM 133 C THR A 10 -0.905 0.413 11.096 1.00 0.00 C ATOM 134 O THR A 10 -1.228 0.036 9.969 1.00 0.00 O ATOM 135 CB THR A 10 0.992 -0.786 12.177 1.00 0.00 C ATOM 136 OG1 THR A 10 1.343 -1.986 11.514 1.00 0.00 O ATOM 137 CG2 THR A 10 1.577 -0.845 13.572 1.00 0.00 C ATOM 0 H THR A 10 -0.585 -2.610 11.639 1.00 0.00 H new ATOM 0 HA THR A 10 -0.838 -0.192 13.134 1.00 0.00 H new ATOM 0 HB THR A 10 1.403 0.083 11.664 1.00 0.00 H new ATOM 0 HG1 THR A 10 2.308 -2.137 11.599 1.00 0.00 H new ATOM 0 HG21 THR A 10 2.655 -0.990 13.508 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.366 0.088 14.095 1.00 0.00 H new ATOM 0 HG23 THR A 10 1.131 -1.676 14.119 1.00 0.00 H new ATOM 145 N ALA A 11 -0.851 1.690 11.451 1.00 0.00 N ATOM 146 CA ALA A 11 -1.173 2.750 10.514 1.00 0.00 C ATOM 147 C ALA A 11 -0.490 2.460 9.195 1.00 0.00 C ATOM 148 O ALA A 11 -1.079 2.587 8.122 1.00 0.00 O ATOM 149 CB ALA A 11 -0.727 4.095 11.070 1.00 0.00 C ATOM 0 H ALA A 11 -0.587 2.014 12.382 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.251 2.793 10.358 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.974 4.883 10.358 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.237 4.286 12.014 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.350 4.081 11.236 1.00 0.00 H new ATOM 155 N PHE A 12 0.772 2.074 9.298 1.00 0.00 N ATOM 156 CA PHE A 12 1.595 1.761 8.139 1.00 0.00 C ATOM 157 C PHE A 12 1.135 0.490 7.442 1.00 0.00 C ATOM 158 O PHE A 12 1.270 0.350 6.228 1.00 0.00 O ATOM 159 CB PHE A 12 3.037 1.566 8.592 1.00 0.00 C ATOM 160 CG PHE A 12 4.037 1.646 7.475 1.00 0.00 C ATOM 161 CD1 PHE A 12 4.097 0.650 6.513 1.00 0.00 C ATOM 162 CD2 PHE A 12 4.919 2.710 7.389 1.00 0.00 C ATOM 163 CE1 PHE A 12 5.017 0.714 5.487 1.00 0.00 C ATOM 164 CE2 PHE A 12 5.843 2.779 6.363 1.00 0.00 C ATOM 165 CZ PHE A 12 5.893 1.778 5.411 1.00 0.00 C ATOM 0 H PHE A 12 1.256 1.969 10.190 1.00 0.00 H new ATOM 0 HA PHE A 12 1.508 2.590 7.436 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.279 2.322 9.339 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.127 0.595 9.080 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.415 -0.186 6.567 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.885 3.494 8.131 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.052 -0.068 4.743 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.525 3.614 6.305 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.616 1.828 4.610 1.00 0.00 H new ATOM 175 N MET A 13 0.627 -0.447 8.218 1.00 0.00 N ATOM 176 CA MET A 13 0.190 -1.708 7.675 1.00 0.00 C ATOM 177 C MET A 13 -1.147 -1.548 6.994 1.00 0.00 C ATOM 178 O MET A 13 -1.285 -1.819 5.801 1.00 0.00 O ATOM 179 CB MET A 13 0.102 -2.759 8.780 1.00 0.00 C ATOM 180 CG MET A 13 1.445 -3.380 9.138 1.00 0.00 C ATOM 181 SD MET A 13 2.244 -4.184 7.734 1.00 0.00 S ATOM 182 CE MET A 13 0.823 -4.638 6.741 1.00 0.00 C ATOM 0 H MET A 13 0.509 -0.354 9.227 1.00 0.00 H new ATOM 0 HA MET A 13 0.919 -2.042 6.936 1.00 0.00 H new ATOM 0 HB2 MET A 13 -0.327 -2.302 9.672 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.582 -3.548 8.466 1.00 0.00 H new ATOM 0 HG2 MET A 13 2.104 -2.606 9.530 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.301 -4.110 9.935 1.00 0.00 H new ATOM 0 HE1 MET A 13 1.098 -5.442 6.058 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.017 -4.975 7.392 1.00 0.00 H new ATOM 0 HE3 MET A 13 0.488 -3.773 6.168 1.00 0.00 H new ATOM 192 N LEU A 14 -2.142 -1.141 7.762 1.00 0.00 N ATOM 193 CA LEU A 14 -3.478 -0.985 7.236 1.00 0.00 C ATOM 194 C LEU A 14 -3.510 -0.104 5.992 1.00 0.00 C ATOM 195 O LEU A 14 -4.331 -0.319 5.100 1.00 0.00 O ATOM 196 CB LEU A 14 -4.430 -0.533 8.369 1.00 0.00 C ATOM 197 CG LEU A 14 -4.988 0.913 8.419 1.00 0.00 C ATOM 198 CD1 LEU A 14 -4.512 1.608 9.672 1.00 0.00 C ATOM 199 CD2 LEU A 14 -4.642 1.782 7.230 1.00 0.00 C ATOM 0 H LEU A 14 -2.046 -0.914 8.752 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.843 -1.949 6.881 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.288 -1.205 8.351 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.909 -0.706 9.311 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.071 0.790 8.405 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.909 2.623 9.698 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.860 1.059 10.547 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.423 1.644 9.676 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.079 2.772 7.363 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.559 1.872 7.148 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.038 1.330 6.321 1.00 0.00 H new ATOM 211 N TRP A 15 -2.611 0.876 5.917 1.00 0.00 N ATOM 212 CA TRP A 15 -2.567 1.753 4.755 1.00 0.00 C ATOM 213 C TRP A 15 -1.785 1.073 3.660 1.00 0.00 C ATOM 214 O TRP A 15 -2.199 1.048 2.505 1.00 0.00 O ATOM 215 CB TRP A 15 -1.929 3.106 5.080 1.00 0.00 C ATOM 216 CG TRP A 15 -1.143 3.674 3.930 1.00 0.00 C ATOM 217 CD1 TRP A 15 -1.567 4.591 3.010 1.00 0.00 C ATOM 218 CD2 TRP A 15 0.201 3.340 3.570 1.00 0.00 C ATOM 219 NE1 TRP A 15 -0.565 4.846 2.100 1.00 0.00 N ATOM 220 CE2 TRP A 15 0.531 4.090 2.424 1.00 0.00 C ATOM 221 CE3 TRP A 15 1.162 2.481 4.105 1.00 0.00 C ATOM 222 CZ2 TRP A 15 1.786 3.991 1.817 1.00 0.00 C ATOM 223 CZ3 TRP A 15 2.390 2.401 3.485 1.00 0.00 C ATOM 224 CH2 TRP A 15 2.672 3.146 2.370 1.00 0.00 C ATOM 0 H TRP A 15 -1.916 1.079 6.635 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.591 1.945 4.434 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -2.710 3.812 5.363 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.272 2.994 5.943 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -2.545 5.049 2.998 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.628 5.492 1.313 1.00 0.00 H new ATOM 0 HE3 TRP A 15 0.948 1.892 4.985 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 2.033 4.570 0.939 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 3.144 1.739 3.885 1.00 0.00 H new ATOM 0 HH2 TRP A 15 3.648 3.050 1.917 1.00 0.00 H new ATOM 235 N LEU A 16 -0.662 0.487 4.043 1.00 0.00 N ATOM 236 CA LEU A 16 0.157 -0.230 3.094 1.00 0.00 C ATOM 237 C LEU A 16 -0.654 -1.370 2.520 1.00 0.00 C ATOM 238 O LEU A 16 -0.358 -1.896 1.469 1.00 0.00 O ATOM 239 CB LEU A 16 1.420 -0.781 3.750 1.00 0.00 C ATOM 240 CG LEU A 16 2.303 -1.598 2.810 1.00 0.00 C ATOM 241 CD1 LEU A 16 2.908 -0.697 1.754 1.00 0.00 C ATOM 242 CD2 LEU A 16 3.396 -2.320 3.577 1.00 0.00 C ATOM 0 H LEU A 16 -0.303 0.496 4.998 1.00 0.00 H new ATOM 0 HA LEU A 16 0.464 0.458 2.307 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.002 0.050 4.148 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.134 -1.405 4.597 1.00 0.00 H new ATOM 0 HG LEU A 16 1.681 -2.350 2.323 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.536 -1.288 1.088 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.112 -0.226 1.178 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.512 0.072 2.235 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.010 -2.894 2.883 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.019 -1.591 4.095 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.945 -2.994 4.305 1.00 0.00 H new ATOM 254 N ASN A 17 -1.697 -1.737 3.214 1.00 0.00 N ATOM 255 CA ASN A 17 -2.560 -2.797 2.782 1.00 0.00 C ATOM 256 C ASN A 17 -3.396 -2.356 1.585 1.00 0.00 C ATOM 257 O ASN A 17 -3.369 -2.953 0.482 1.00 0.00 O ATOM 258 CB ASN A 17 -3.488 -3.126 3.967 1.00 0.00 C ATOM 259 CG ASN A 17 -3.538 -4.598 4.306 1.00 0.00 C ATOM 260 OD1 ASN A 17 -3.271 -5.456 3.464 1.00 0.00 O ATOM 261 ND2 ASN A 17 -3.885 -4.891 5.553 1.00 0.00 N ATOM 0 H ASN A 17 -1.971 -1.307 4.097 1.00 0.00 H new ATOM 0 HA ASN A 17 -1.976 -3.665 2.478 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.154 -2.571 4.844 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.496 -2.781 3.735 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.940 -5.865 5.852 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.097 -4.142 6.213 1.00 0.00 H new ATOM 268 N ASP A 18 -4.061 -1.234 1.804 1.00 0.00 N ATOM 269 CA ASP A 18 -4.901 -0.631 0.803 1.00 0.00 C ATOM 270 C ASP A 18 -4.097 0.087 -0.249 1.00 0.00 C ATOM 271 O ASP A 18 -4.537 0.212 -1.391 1.00 0.00 O ATOM 272 CB ASP A 18 -5.891 0.337 1.453 1.00 0.00 C ATOM 273 CG ASP A 18 -7.104 -0.372 2.020 1.00 0.00 C ATOM 274 OD1 ASP A 18 -6.943 -1.142 2.990 1.00 0.00 O ATOM 275 OD2 ASP A 18 -8.217 -0.157 1.495 1.00 0.00 O ATOM 0 H ASP A 18 -4.028 -0.721 2.685 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.449 -1.435 0.312 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.389 0.886 2.250 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -6.215 1.071 0.715 1.00 0.00 H new ATOM 280 N THR A 19 -2.930 0.581 0.124 1.00 0.00 N ATOM 281 CA THR A 19 -2.098 1.302 -0.801 1.00 0.00 C ATOM 282 C THR A 19 -0.950 0.458 -1.322 1.00 0.00 C ATOM 283 O THR A 19 -0.502 0.686 -2.433 1.00 0.00 O ATOM 284 CB THR A 19 -1.579 2.543 -0.103 1.00 0.00 C ATOM 285 OG1 THR A 19 -2.173 3.713 -0.634 1.00 0.00 O ATOM 286 CG2 THR A 19 -0.078 2.719 -0.158 1.00 0.00 C ATOM 0 H THR A 19 -2.543 0.492 1.064 1.00 0.00 H new ATOM 0 HA THR A 19 -2.694 1.575 -1.672 1.00 0.00 H new ATOM 0 HB THR A 19 -1.855 2.395 0.941 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.823 4.499 -0.166 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.201 3.633 0.367 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.406 1.866 0.317 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.243 2.786 -1.198 1.00 0.00 H new ATOM 294 N ARG A 20 -0.477 -0.530 -0.550 1.00 0.00 N ATOM 295 CA ARG A 20 0.611 -1.368 -1.050 1.00 0.00 C ATOM 296 C ARG A 20 0.133 -2.008 -2.308 1.00 0.00 C ATOM 297 O ARG A 20 0.885 -2.156 -3.271 1.00 0.00 O ATOM 298 CB ARG A 20 1.099 -2.429 -0.058 1.00 0.00 C ATOM 299 CG ARG A 20 0.460 -3.800 -0.228 1.00 0.00 C ATOM 300 CD ARG A 20 1.137 -4.832 0.657 1.00 0.00 C ATOM 301 NE ARG A 20 0.185 -5.797 1.197 1.00 0.00 N ATOM 302 CZ ARG A 20 0.538 -6.940 1.781 1.00 0.00 C ATOM 303 NH1 ARG A 20 1.819 -7.264 1.902 1.00 0.00 N ATOM 304 NH2 ARG A 20 -0.393 -7.761 2.246 1.00 0.00 N ATOM 0 H ARG A 20 -0.816 -0.760 0.384 1.00 0.00 H new ATOM 0 HA ARG A 20 1.479 -0.731 -1.219 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.179 -2.532 -0.159 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.906 -2.076 0.955 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.600 -3.744 0.019 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.528 -4.110 -1.271 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.900 -5.358 0.083 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.647 -4.327 1.478 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.810 -5.583 1.123 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.540 -6.636 1.547 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.083 -8.141 2.350 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.379 -7.517 2.156 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -0.123 -8.637 2.694 1.00 0.00 H new ATOM 318 N GLU A 21 -1.159 -2.317 -2.334 1.00 0.00 N ATOM 319 CA GLU A 21 -1.706 -2.853 -3.561 1.00 0.00 C ATOM 320 C GLU A 21 -1.550 -1.769 -4.628 1.00 0.00 C ATOM 321 O GLU A 21 -1.197 -2.037 -5.778 1.00 0.00 O ATOM 322 CB GLU A 21 -3.174 -3.242 -3.387 1.00 0.00 C ATOM 323 CG GLU A 21 -3.462 -4.666 -3.816 1.00 0.00 C ATOM 324 CD GLU A 21 -4.921 -5.043 -3.655 1.00 0.00 C ATOM 325 OE1 GLU A 21 -5.414 -5.031 -2.506 1.00 0.00 O ATOM 326 OE2 GLU A 21 -5.571 -5.349 -4.675 1.00 0.00 O ATOM 0 H GLU A 21 -1.814 -2.211 -1.559 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.178 -3.761 -3.852 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.456 -3.119 -2.341 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -3.796 -2.560 -3.967 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.172 -4.792 -4.859 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -2.848 -5.349 -3.229 1.00 0.00 H new ATOM 333 N SER A 22 -1.829 -0.535 -4.206 1.00 0.00 N ATOM 334 CA SER A 22 -1.743 0.625 -5.087 1.00 0.00 C ATOM 335 C SER A 22 -0.301 0.880 -5.532 1.00 0.00 C ATOM 336 O SER A 22 -0.051 1.611 -6.486 1.00 0.00 O ATOM 337 CB SER A 22 -2.306 1.869 -4.395 1.00 0.00 C ATOM 338 OG SER A 22 -3.614 1.631 -3.904 1.00 0.00 O ATOM 0 H SER A 22 -2.118 -0.315 -3.253 1.00 0.00 H new ATOM 0 HA SER A 22 -2.340 0.411 -5.973 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.652 2.159 -3.572 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.324 2.703 -5.097 1.00 0.00 H new ATOM 0 HG SER A 22 -3.951 2.440 -3.465 1.00 0.00 H new ATOM 344 N ILE A 23 0.636 0.276 -4.818 1.00 0.00 N ATOM 345 CA ILE A 23 2.051 0.434 -5.113 1.00 0.00 C ATOM 346 C ILE A 23 2.495 -0.533 -6.182 1.00 0.00 C ATOM 347 O ILE A 23 3.266 -0.178 -7.074 1.00 0.00 O ATOM 348 CB ILE A 23 2.913 0.207 -3.870 1.00 0.00 C ATOM 349 CG1 ILE A 23 2.327 0.968 -2.700 1.00 0.00 C ATOM 350 CG2 ILE A 23 4.347 0.637 -4.135 1.00 0.00 C ATOM 351 CD1 ILE A 23 3.182 0.943 -1.453 1.00 0.00 C ATOM 0 H ILE A 23 0.439 -0.333 -4.024 1.00 0.00 H new ATOM 0 HA ILE A 23 2.182 1.458 -5.463 1.00 0.00 H new ATOM 0 HB ILE A 23 2.921 -0.855 -3.627 1.00 0.00 H new ATOM 0 HG12 ILE A 23 2.169 2.005 -2.998 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.348 0.551 -2.464 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.948 0.469 -3.241 1.00 0.00 H new ATOM 0 HG22 ILE A 23 4.755 0.054 -4.961 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.368 1.696 -4.393 1.00 0.00 H new ATOM 0 HD11 ILE A 23 2.690 1.511 -0.663 1.00 0.00 H new ATOM 0 HD12 ILE A 23 3.320 -0.088 -1.127 1.00 0.00 H new ATOM 0 HD13 ILE A 23 4.153 1.388 -1.669 1.00 0.00 H new ATOM 363 N LYS A 24 2.018 -1.761 -6.088 1.00 0.00 N ATOM 364 CA LYS A 24 2.390 -2.767 -7.053 1.00 0.00 C ATOM 365 C LYS A 24 1.894 -2.379 -8.442 1.00 0.00 C ATOM 366 O LYS A 24 2.556 -2.645 -9.443 1.00 0.00 O ATOM 367 CB LYS A 24 1.865 -4.139 -6.645 1.00 0.00 C ATOM 368 CG LYS A 24 2.624 -4.745 -5.478 1.00 0.00 C ATOM 369 CD LYS A 24 4.000 -5.208 -5.902 1.00 0.00 C ATOM 370 CE LYS A 24 4.034 -6.707 -6.158 1.00 0.00 C ATOM 371 NZ LYS A 24 5.399 -7.272 -5.971 1.00 0.00 N ATOM 0 H LYS A 24 1.379 -2.079 -5.359 1.00 0.00 H new ATOM 0 HA LYS A 24 3.478 -2.828 -7.083 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.811 -4.054 -6.380 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.926 -4.813 -7.499 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.715 -4.009 -4.679 1.00 0.00 H new ATOM 0 HG3 LYS A 24 2.063 -5.587 -5.074 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.300 -4.677 -6.806 1.00 0.00 H new ATOM 0 HD3 LYS A 24 4.724 -4.954 -5.128 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.339 -7.206 -5.483 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.693 -6.910 -7.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.686 -7.779 -6.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 6.071 -6.501 -5.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.395 -7.931 -5.167 1.00 0.00 H new ATOM 385 N ARG A 25 0.741 -1.719 -8.495 1.00 0.00 N ATOM 386 CA ARG A 25 0.191 -1.263 -9.772 1.00 0.00 C ATOM 387 C ARG A 25 1.044 -0.112 -10.288 1.00 0.00 C ATOM 388 O ARG A 25 1.414 -0.057 -11.460 1.00 0.00 O ATOM 389 CB ARG A 25 -1.260 -0.807 -9.611 1.00 0.00 C ATOM 390 CG ARG A 25 -2.262 -1.948 -9.641 1.00 0.00 C ATOM 391 CD ARG A 25 -2.352 -2.633 -8.290 1.00 0.00 C ATOM 392 NE ARG A 25 -3.235 -1.917 -7.373 1.00 0.00 N ATOM 393 CZ ARG A 25 -4.560 -2.045 -7.366 1.00 0.00 C ATOM 394 NH1 ARG A 25 -5.161 -2.856 -8.227 1.00 0.00 N ATOM 395 NH2 ARG A 25 -5.287 -1.357 -6.494 1.00 0.00 N ATOM 0 H ARG A 25 0.173 -1.489 -7.680 1.00 0.00 H new ATOM 0 HA ARG A 25 0.205 -2.089 -10.483 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.361 -0.270 -8.668 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.501 -0.102 -10.406 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.243 -1.567 -9.925 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.970 -2.673 -10.401 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.716 -3.652 -8.423 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.356 -2.705 -7.853 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.811 -1.281 -6.698 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.607 -3.386 -8.900 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.177 -2.949 -8.216 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.830 -0.731 -5.831 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.302 -1.454 -6.488 1.00 0.00 H new ATOM 409 N GLU A 26 1.364 0.793 -9.372 1.00 0.00 N ATOM 410 CA GLU A 26 2.197 1.943 -9.679 1.00 0.00 C ATOM 411 C GLU A 26 3.623 1.478 -9.939 1.00 0.00 C ATOM 412 O GLU A 26 4.439 2.206 -10.505 1.00 0.00 O ATOM 413 CB GLU A 26 2.156 2.953 -8.533 1.00 0.00 C ATOM 414 CG GLU A 26 0.766 3.511 -8.275 1.00 0.00 C ATOM 415 CD GLU A 26 0.657 4.213 -6.936 1.00 0.00 C ATOM 416 OE1 GLU A 26 1.404 3.841 -6.008 1.00 0.00 O ATOM 417 OE2 GLU A 26 -0.178 5.134 -6.815 1.00 0.00 O ATOM 0 H GLU A 26 1.054 0.749 -8.401 1.00 0.00 H new ATOM 0 HA GLU A 26 1.816 2.436 -10.573 1.00 0.00 H new ATOM 0 HB2 GLU A 26 2.523 2.476 -7.624 1.00 0.00 H new ATOM 0 HB3 GLU A 26 2.835 3.776 -8.758 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.506 4.211 -9.070 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.040 2.699 -8.315 1.00 0.00 H new ATOM 424 N ASN A 27 3.901 0.237 -9.540 1.00 0.00 N ATOM 425 CA ASN A 27 5.202 -0.366 -9.741 1.00 0.00 C ATOM 426 C ASN A 27 5.032 -1.858 -10.008 1.00 0.00 C ATOM 427 O ASN A 27 5.383 -2.693 -9.176 1.00 0.00 O ATOM 428 CB ASN A 27 6.101 -0.133 -8.526 1.00 0.00 C ATOM 429 CG ASN A 27 6.037 1.297 -8.023 1.00 0.00 C ATOM 430 OD1 ASN A 27 6.734 2.177 -8.529 1.00 0.00 O ATOM 431 ND2 ASN A 27 5.199 1.535 -7.021 1.00 0.00 N ATOM 0 H ASN A 27 3.228 -0.370 -9.071 1.00 0.00 H new ATOM 0 HA ASN A 27 5.681 0.099 -10.602 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.806 -0.810 -7.725 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.131 -0.377 -8.787 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.114 2.477 -6.640 1.00 0.00 H new ATOM 0 HD22 ASN A 27 4.640 0.775 -6.632 1.00 0.00 H new ATOM 438 N PRO A 28 4.463 -2.210 -11.179 1.00 0.00 N ATOM 439 CA PRO A 28 4.214 -3.606 -11.564 1.00 0.00 C ATOM 440 C PRO A 28 5.495 -4.392 -11.822 1.00 0.00 C ATOM 441 O PRO A 28 5.585 -5.151 -12.787 1.00 0.00 O ATOM 442 CB PRO A 28 3.396 -3.493 -12.861 1.00 0.00 C ATOM 443 CG PRO A 28 2.944 -2.072 -12.924 1.00 0.00 C ATOM 444 CD PRO A 28 3.996 -1.275 -12.212 1.00 0.00 C ATOM 0 HA PRO A 28 3.706 -4.147 -10.765 1.00 0.00 H new ATOM 0 HB2 PRO A 28 4.001 -3.751 -13.730 1.00 0.00 H new ATOM 0 HB3 PRO A 28 2.546 -4.175 -12.850 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.836 -1.742 -13.957 1.00 0.00 H new ATOM 0 HG3 PRO A 28 1.972 -1.950 -12.447 1.00 0.00 H new ATOM 0 HD2 PRO A 28 4.802 -0.977 -12.883 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.588 -0.362 -11.778 1.00 0.00 H new ATOM 452 N GLY A 29 6.481 -4.211 -10.954 1.00 0.00 N ATOM 453 CA GLY A 29 7.736 -4.912 -11.105 1.00 0.00 C ATOM 454 C GLY A 29 8.568 -4.880 -9.840 1.00 0.00 C ATOM 455 O GLY A 29 9.775 -5.116 -9.883 1.00 0.00 O ATOM 0 H GLY A 29 6.432 -3.589 -10.147 1.00 0.00 H new ATOM 0 HA2 GLY A 29 7.540 -5.948 -11.382 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.303 -4.465 -11.922 1.00 0.00 H new ATOM 459 N ILE A 30 7.930 -4.592 -8.706 1.00 0.00 N ATOM 460 CA ILE A 30 8.629 -4.538 -7.439 1.00 0.00 C ATOM 461 C ILE A 30 8.557 -5.889 -6.727 1.00 0.00 C ATOM 462 O ILE A 30 8.562 -6.940 -7.369 1.00 0.00 O ATOM 463 CB ILE A 30 8.069 -3.402 -6.540 1.00 0.00 C ATOM 464 CG1 ILE A 30 6.696 -3.760 -5.946 1.00 0.00 C ATOM 465 CG2 ILE A 30 7.968 -2.117 -7.342 1.00 0.00 C ATOM 466 CD1 ILE A 30 6.000 -2.588 -5.279 1.00 0.00 C ATOM 0 H ILE A 30 6.931 -4.394 -8.647 1.00 0.00 H new ATOM 0 HA ILE A 30 9.677 -4.315 -7.639 1.00 0.00 H new ATOM 0 HB ILE A 30 8.760 -3.266 -5.708 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.057 -4.149 -6.738 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.822 -4.560 -5.217 1.00 0.00 H new ATOM 0 HG21 ILE A 30 7.575 -1.322 -6.708 1.00 0.00 H new ATOM 0 HG22 ILE A 30 8.957 -1.836 -7.705 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.300 -2.269 -8.190 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.038 -2.913 -4.883 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.619 -2.213 -4.464 1.00 0.00 H new ATOM 0 HD13 ILE A 30 5.842 -1.795 -6.010 1.00 0.00 H new ATOM 478 N LYS A 31 8.495 -5.856 -5.408 1.00 0.00 N ATOM 479 CA LYS A 31 8.430 -7.043 -4.602 1.00 0.00 C ATOM 480 C LYS A 31 7.721 -6.723 -3.312 1.00 0.00 C ATOM 481 O LYS A 31 7.793 -5.609 -2.801 1.00 0.00 O ATOM 482 CB LYS A 31 9.835 -7.579 -4.319 1.00 0.00 C ATOM 483 CG LYS A 31 10.230 -8.748 -5.207 1.00 0.00 C ATOM 484 CD LYS A 31 9.894 -10.080 -4.556 1.00 0.00 C ATOM 485 CE LYS A 31 8.577 -10.636 -5.071 1.00 0.00 C ATOM 486 NZ LYS A 31 8.749 -11.381 -6.349 1.00 0.00 N ATOM 0 H LYS A 31 8.489 -4.990 -4.869 1.00 0.00 H new ATOM 0 HA LYS A 31 7.878 -7.814 -5.140 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.556 -6.773 -4.452 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.893 -7.890 -3.276 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.715 -8.669 -6.164 1.00 0.00 H new ATOM 0 HG3 LYS A 31 11.299 -8.703 -5.416 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.693 -10.794 -4.753 1.00 0.00 H new ATOM 0 HD3 LYS A 31 9.839 -9.954 -3.475 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.144 -11.298 -4.321 1.00 0.00 H new ATOM 0 HE3 LYS A 31 7.871 -9.819 -5.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.827 -11.744 -6.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 9.138 -10.743 -7.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.402 -12.177 -6.202 1.00 0.00 H new ATOM 500 N VAL A 32 7.063 -7.726 -2.800 1.00 0.00 N ATOM 501 CA VAL A 32 6.330 -7.648 -1.552 1.00 0.00 C ATOM 502 C VAL A 32 7.039 -6.762 -0.525 1.00 0.00 C ATOM 503 O VAL A 32 6.402 -6.086 0.284 1.00 0.00 O ATOM 504 CB VAL A 32 6.181 -9.071 -0.981 1.00 0.00 C ATOM 505 CG1 VAL A 32 6.967 -10.071 -1.820 1.00 0.00 C ATOM 506 CG2 VAL A 32 6.634 -9.141 0.462 1.00 0.00 C ATOM 0 H VAL A 32 7.016 -8.644 -3.243 1.00 0.00 H new ATOM 0 HA VAL A 32 5.356 -7.203 -1.754 1.00 0.00 H new ATOM 0 HB VAL A 32 5.122 -9.328 -1.018 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.849 -11.070 -1.400 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.593 -10.061 -2.844 1.00 0.00 H new ATOM 0 HG13 VAL A 32 8.022 -9.798 -1.817 1.00 0.00 H new ATOM 0 HG21 VAL A 32 6.515 -10.159 0.832 1.00 0.00 H new ATOM 0 HG22 VAL A 32 7.683 -8.851 0.529 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.031 -8.463 1.066 1.00 0.00 H new ATOM 516 N THR A 33 8.360 -6.812 -0.553 1.00 0.00 N ATOM 517 CA THR A 33 9.189 -6.055 0.389 1.00 0.00 C ATOM 518 C THR A 33 9.438 -4.620 -0.073 1.00 0.00 C ATOM 519 O THR A 33 9.621 -3.717 0.748 1.00 0.00 O ATOM 520 CB THR A 33 10.523 -6.772 0.613 1.00 0.00 C ATOM 521 OG1 THR A 33 11.138 -6.324 1.808 1.00 0.00 O ATOM 522 CG2 THR A 33 11.511 -6.571 -0.514 1.00 0.00 C ATOM 0 H THR A 33 8.891 -7.371 -1.221 1.00 0.00 H new ATOM 0 HA THR A 33 8.638 -6.001 1.328 1.00 0.00 H new ATOM 0 HB THR A 33 10.273 -7.832 0.669 1.00 0.00 H new ATOM 0 HG1 THR A 33 11.988 -6.795 1.935 1.00 0.00 H new ATOM 0 HG21 THR A 33 12.433 -7.106 -0.289 1.00 0.00 H new ATOM 0 HG22 THR A 33 11.087 -6.953 -1.442 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.726 -5.508 -0.624 1.00 0.00 H new ATOM 530 N GLU A 34 9.395 -4.395 -1.379 1.00 0.00 N ATOM 531 CA GLU A 34 9.577 -3.053 -1.905 1.00 0.00 C ATOM 532 C GLU A 34 8.300 -2.271 -1.670 1.00 0.00 C ATOM 533 O GLU A 34 8.321 -1.066 -1.450 1.00 0.00 O ATOM 534 CB GLU A 34 9.916 -3.082 -3.397 1.00 0.00 C ATOM 535 CG GLU A 34 9.796 -1.725 -4.076 1.00 0.00 C ATOM 536 CD GLU A 34 10.821 -0.728 -3.573 1.00 0.00 C ATOM 537 OE1 GLU A 34 12.032 -0.989 -3.734 1.00 0.00 O ATOM 538 OE2 GLU A 34 10.413 0.314 -3.017 1.00 0.00 O ATOM 0 H GLU A 34 9.238 -5.115 -2.084 1.00 0.00 H new ATOM 0 HA GLU A 34 10.412 -2.575 -1.393 1.00 0.00 H new ATOM 0 HB2 GLU A 34 10.933 -3.453 -3.523 1.00 0.00 H new ATOM 0 HB3 GLU A 34 9.255 -3.789 -3.898 1.00 0.00 H new ATOM 0 HG2 GLU A 34 9.914 -1.850 -5.152 1.00 0.00 H new ATOM 0 HG3 GLU A 34 8.795 -1.327 -3.909 1.00 0.00 H new ATOM 545 N ILE A 35 7.186 -2.985 -1.712 1.00 0.00 N ATOM 546 CA ILE A 35 5.890 -2.385 -1.493 1.00 0.00 C ATOM 547 C ILE A 35 5.835 -1.806 -0.101 1.00 0.00 C ATOM 548 O ILE A 35 5.235 -0.758 0.138 1.00 0.00 O ATOM 549 CB ILE A 35 4.738 -3.403 -1.616 1.00 0.00 C ATOM 550 CG1 ILE A 35 5.088 -4.564 -2.550 1.00 0.00 C ATOM 551 CG2 ILE A 35 3.497 -2.691 -2.093 1.00 0.00 C ATOM 552 CD1 ILE A 35 3.930 -5.508 -2.804 1.00 0.00 C ATOM 0 H ILE A 35 7.160 -3.988 -1.898 1.00 0.00 H new ATOM 0 HA ILE A 35 5.764 -1.619 -2.259 1.00 0.00 H new ATOM 0 HB ILE A 35 4.560 -3.837 -0.632 1.00 0.00 H new ATOM 0 HG12 ILE A 35 5.434 -4.162 -3.502 1.00 0.00 H new ATOM 0 HG13 ILE A 35 5.917 -5.127 -2.122 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.679 -3.406 -2.182 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.225 -1.915 -1.377 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.689 -2.237 -3.065 1.00 0.00 H new ATOM 0 HD11 ILE A 35 4.251 -6.306 -3.474 1.00 0.00 H new ATOM 0 HD12 ILE A 35 3.598 -5.939 -1.859 1.00 0.00 H new ATOM 0 HD13 ILE A 35 3.107 -4.959 -3.262 1.00 0.00 H new ATOM 564 N ALA A 36 6.458 -2.522 0.819 1.00 0.00 N ATOM 565 CA ALA A 36 6.478 -2.118 2.200 1.00 0.00 C ATOM 566 C ALA A 36 7.506 -1.033 2.461 1.00 0.00 C ATOM 567 O ALA A 36 7.423 -0.325 3.464 1.00 0.00 O ATOM 568 CB ALA A 36 6.737 -3.321 3.092 1.00 0.00 C ATOM 0 H ALA A 36 6.957 -3.390 0.625 1.00 0.00 H new ATOM 0 HA ALA A 36 5.500 -1.699 2.435 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.750 -3.005 4.135 1.00 0.00 H new ATOM 0 HB2 ALA A 36 5.948 -4.058 2.947 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.699 -3.764 2.835 1.00 0.00 H new ATOM 574 N LYS A 37 8.481 -0.899 1.572 1.00 0.00 N ATOM 575 CA LYS A 37 9.518 0.113 1.749 1.00 0.00 C ATOM 576 C LYS A 37 9.120 1.416 1.070 1.00 0.00 C ATOM 577 O LYS A 37 9.080 2.486 1.696 1.00 0.00 O ATOM 578 CB LYS A 37 10.850 -0.385 1.183 1.00 0.00 C ATOM 579 CG LYS A 37 11.504 -1.465 2.029 1.00 0.00 C ATOM 580 CD LYS A 37 11.950 -0.923 3.377 1.00 0.00 C ATOM 581 CE LYS A 37 12.978 0.186 3.219 1.00 0.00 C ATOM 582 NZ LYS A 37 13.559 0.596 4.527 1.00 0.00 N ATOM 0 H LYS A 37 8.577 -1.469 0.732 1.00 0.00 H new ATOM 0 HA LYS A 37 9.634 0.298 2.817 1.00 0.00 H new ATOM 0 HB2 LYS A 37 10.686 -0.772 0.177 1.00 0.00 H new ATOM 0 HB3 LYS A 37 11.535 0.458 1.092 1.00 0.00 H new ATOM 0 HG2 LYS A 37 10.802 -2.285 2.180 1.00 0.00 H new ATOM 0 HG3 LYS A 37 12.363 -1.874 1.498 1.00 0.00 H new ATOM 0 HD2 LYS A 37 11.085 -0.544 3.922 1.00 0.00 H new ATOM 0 HD3 LYS A 37 12.374 -1.731 3.973 1.00 0.00 H new ATOM 0 HE2 LYS A 37 13.776 -0.150 2.557 1.00 0.00 H new ATOM 0 HE3 LYS A 37 12.511 1.048 2.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 14.255 1.354 4.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 12.802 0.941 5.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 14.027 -0.220 4.970 1.00 0.00 H new ATOM 596 N LYS A 38 8.793 1.322 -0.211 1.00 0.00 N ATOM 597 CA LYS A 38 8.373 2.481 -0.960 1.00 0.00 C ATOM 598 C LYS A 38 7.149 3.082 -0.289 1.00 0.00 C ATOM 599 O LYS A 38 7.092 4.280 -0.039 1.00 0.00 O ATOM 600 CB LYS A 38 8.101 2.093 -2.426 1.00 0.00 C ATOM 601 CG LYS A 38 6.694 2.392 -2.928 1.00 0.00 C ATOM 602 CD LYS A 38 6.474 3.882 -3.113 1.00 0.00 C ATOM 603 CE LYS A 38 6.897 4.340 -4.500 1.00 0.00 C ATOM 604 NZ LYS A 38 7.437 5.728 -4.486 1.00 0.00 N ATOM 0 H LYS A 38 8.813 0.454 -0.746 1.00 0.00 H new ATOM 0 HA LYS A 38 9.161 3.234 -0.971 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.815 2.617 -3.062 1.00 0.00 H new ATOM 0 HB3 LYS A 38 8.292 1.026 -2.544 1.00 0.00 H new ATOM 0 HG2 LYS A 38 6.528 1.878 -3.875 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.963 2.000 -2.220 1.00 0.00 H new ATOM 0 HD2 LYS A 38 5.421 4.118 -2.956 1.00 0.00 H new ATOM 0 HD3 LYS A 38 7.039 4.431 -2.359 1.00 0.00 H new ATOM 0 HE2 LYS A 38 7.654 3.660 -4.892 1.00 0.00 H new ATOM 0 HE3 LYS A 38 6.043 4.290 -5.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 7.199 6.202 -5.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 7.019 6.255 -3.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 8.471 5.697 -4.375 1.00 0.00 H new ATOM 618 N GLY A 39 6.166 2.238 0.007 1.00 0.00 N ATOM 619 CA GLY A 39 4.973 2.720 0.640 1.00 0.00 C ATOM 620 C GLY A 39 5.262 3.703 1.765 1.00 0.00 C ATOM 621 O GLY A 39 4.692 4.792 1.820 1.00 0.00 O ATOM 0 H GLY A 39 6.182 1.236 -0.183 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.341 3.203 -0.105 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.410 1.875 1.037 1.00 0.00 H new ATOM 625 N GLY A 40 6.158 3.320 2.649 1.00 0.00 N ATOM 626 CA GLY A 40 6.519 4.175 3.760 1.00 0.00 C ATOM 627 C GLY A 40 6.968 5.545 3.308 1.00 0.00 C ATOM 628 O GLY A 40 6.634 6.548 3.933 1.00 0.00 O ATOM 0 H GLY A 40 6.648 2.426 2.621 1.00 0.00 H new ATOM 0 HA2 GLY A 40 5.665 4.278 4.429 1.00 0.00 H new ATOM 0 HA3 GLY A 40 7.318 3.704 4.333 1.00 0.00 H new ATOM 632 N GLU A 41 7.730 5.595 2.221 1.00 0.00 N ATOM 633 CA GLU A 41 8.212 6.875 1.709 1.00 0.00 C ATOM 634 C GLU A 41 7.053 7.833 1.434 1.00 0.00 C ATOM 635 O GLU A 41 7.094 9.001 1.820 1.00 0.00 O ATOM 636 CB GLU A 41 9.058 6.671 0.440 1.00 0.00 C ATOM 637 CG GLU A 41 8.255 6.544 -0.856 1.00 0.00 C ATOM 638 CD GLU A 41 9.066 6.925 -2.079 1.00 0.00 C ATOM 639 OE1 GLU A 41 10.055 6.224 -2.377 1.00 0.00 O ATOM 640 OE2 GLU A 41 8.709 7.924 -2.739 1.00 0.00 O ATOM 0 H GLU A 41 8.024 4.779 1.684 1.00 0.00 H new ATOM 0 HA GLU A 41 8.843 7.323 2.476 1.00 0.00 H new ATOM 0 HB2 GLU A 41 9.748 7.509 0.342 1.00 0.00 H new ATOM 0 HB3 GLU A 41 9.663 5.773 0.565 1.00 0.00 H new ATOM 0 HG2 GLU A 41 7.902 5.518 -0.963 1.00 0.00 H new ATOM 0 HG3 GLU A 41 7.372 7.180 -0.797 1.00 0.00 H new ATOM 647 N MET A 42 6.031 7.332 0.751 1.00 0.00 N ATOM 648 CA MET A 42 4.867 8.133 0.404 1.00 0.00 C ATOM 649 C MET A 42 3.945 8.312 1.594 1.00 0.00 C ATOM 650 O MET A 42 3.308 9.351 1.758 1.00 0.00 O ATOM 651 CB MET A 42 4.089 7.450 -0.714 1.00 0.00 C ATOM 652 CG MET A 42 3.303 6.240 -0.233 1.00 0.00 C ATOM 653 SD MET A 42 2.144 5.640 -1.466 1.00 0.00 S ATOM 654 CE MET A 42 2.891 4.062 -1.823 1.00 0.00 C ATOM 0 H MET A 42 5.987 6.367 0.425 1.00 0.00 H new ATOM 0 HA MET A 42 5.221 9.112 0.082 1.00 0.00 H new ATOM 0 HB2 MET A 42 3.403 8.168 -1.164 1.00 0.00 H new ATOM 0 HB3 MET A 42 4.782 7.140 -1.496 1.00 0.00 H new ATOM 0 HG2 MET A 42 3.996 5.441 0.029 1.00 0.00 H new ATOM 0 HG3 MET A 42 2.760 6.501 0.675 1.00 0.00 H new ATOM 0 HE1 MET A 42 2.712 3.802 -2.866 1.00 0.00 H new ATOM 0 HE2 MET A 42 3.964 4.118 -1.642 1.00 0.00 H new ATOM 0 HE3 MET A 42 2.454 3.299 -1.179 1.00 0.00 H new ATOM 664 N TRP A 43 3.870 7.271 2.407 1.00 0.00 N ATOM 665 CA TRP A 43 3.022 7.262 3.571 1.00 0.00 C ATOM 666 C TRP A 43 3.461 8.310 4.596 1.00 0.00 C ATOM 667 O TRP A 43 2.643 9.099 5.072 1.00 0.00 O ATOM 668 CB TRP A 43 3.050 5.848 4.138 1.00 0.00 C ATOM 669 CG TRP A 43 2.783 5.743 5.587 1.00 0.00 C ATOM 670 CD1 TRP A 43 3.701 5.747 6.574 1.00 0.00 C ATOM 671 CD2 TRP A 43 1.514 5.590 6.199 1.00 0.00 C ATOM 672 NE1 TRP A 43 3.077 5.602 7.794 1.00 0.00 N ATOM 673 CE2 TRP A 43 1.723 5.502 7.582 1.00 0.00 C ATOM 674 CE3 TRP A 43 0.221 5.520 5.699 1.00 0.00 C ATOM 675 CZ2 TRP A 43 0.669 5.341 8.477 1.00 0.00 C ATOM 676 CZ3 TRP A 43 -0.826 5.362 6.583 1.00 0.00 C ATOM 677 CH2 TRP A 43 -0.598 5.272 7.961 1.00 0.00 C ATOM 0 H TRP A 43 4.400 6.410 2.271 1.00 0.00 H new ATOM 0 HA TRP A 43 2.000 7.533 3.304 1.00 0.00 H new ATOM 0 HB2 TRP A 43 2.314 5.246 3.605 1.00 0.00 H new ATOM 0 HB3 TRP A 43 4.027 5.411 3.933 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.767 5.849 6.430 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.542 5.574 8.701 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.038 5.588 4.637 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 0.844 5.273 9.541 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.837 5.307 6.206 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.437 5.146 8.630 1.00 0.00 H new ATOM 688 N LYS A 44 4.744 8.299 4.947 1.00 0.00 N ATOM 689 CA LYS A 44 5.295 9.230 5.935 1.00 0.00 C ATOM 690 C LYS A 44 4.703 10.642 5.839 1.00 0.00 C ATOM 691 O LYS A 44 4.636 11.351 6.842 1.00 0.00 O ATOM 692 CB LYS A 44 6.818 9.299 5.787 1.00 0.00 C ATOM 693 CG LYS A 44 7.568 8.536 6.868 1.00 0.00 C ATOM 694 CD LYS A 44 8.889 7.992 6.350 1.00 0.00 C ATOM 695 CE LYS A 44 8.788 6.515 6.005 1.00 0.00 C ATOM 696 NZ LYS A 44 10.012 5.767 6.404 1.00 0.00 N ATOM 0 H LYS A 44 5.429 7.650 4.559 1.00 0.00 H new ATOM 0 HA LYS A 44 5.022 8.842 6.916 1.00 0.00 H new ATOM 0 HB2 LYS A 44 7.099 8.901 4.812 1.00 0.00 H new ATOM 0 HB3 LYS A 44 7.130 10.343 5.807 1.00 0.00 H new ATOM 0 HG2 LYS A 44 7.752 9.193 7.718 1.00 0.00 H new ATOM 0 HG3 LYS A 44 6.951 7.713 7.229 1.00 0.00 H new ATOM 0 HD2 LYS A 44 9.193 8.553 5.466 1.00 0.00 H new ATOM 0 HD3 LYS A 44 9.664 8.139 7.102 1.00 0.00 H new ATOM 0 HE2 LYS A 44 7.920 6.084 6.504 1.00 0.00 H new ATOM 0 HE3 LYS A 44 8.627 6.403 4.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 9.904 4.764 6.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 10.837 6.161 5.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 10.152 5.853 7.431 1.00 0.00 H new ATOM 710 N GLU A 45 4.295 11.064 4.642 1.00 0.00 N ATOM 711 CA GLU A 45 3.742 12.410 4.475 1.00 0.00 C ATOM 712 C GLU A 45 2.441 12.420 3.672 1.00 0.00 C ATOM 713 O GLU A 45 2.016 13.471 3.189 1.00 0.00 O ATOM 714 CB GLU A 45 4.771 13.316 3.796 1.00 0.00 C ATOM 715 CG GLU A 45 5.842 13.835 4.741 1.00 0.00 C ATOM 716 CD GLU A 45 6.390 15.184 4.317 1.00 0.00 C ATOM 717 OE1 GLU A 45 5.691 16.200 4.521 1.00 0.00 O ATOM 718 OE2 GLU A 45 7.516 15.225 3.780 1.00 0.00 O ATOM 0 H GLU A 45 4.335 10.507 3.789 1.00 0.00 H new ATOM 0 HA GLU A 45 3.510 12.784 5.472 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.249 12.765 2.986 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.255 14.163 3.345 1.00 0.00 H new ATOM 0 HG2 GLU A 45 5.427 13.915 5.746 1.00 0.00 H new ATOM 0 HG3 GLU A 45 6.658 13.114 4.790 1.00 0.00 H new ATOM 725 N LEU A 46 1.810 11.262 3.521 1.00 0.00 N ATOM 726 CA LEU A 46 0.564 11.181 2.765 1.00 0.00 C ATOM 727 C LEU A 46 -0.617 11.649 3.634 1.00 0.00 C ATOM 728 O LEU A 46 -0.542 11.601 4.861 1.00 0.00 O ATOM 729 CB LEU A 46 0.389 9.755 2.209 1.00 0.00 C ATOM 730 CG LEU A 46 -0.807 8.961 2.715 1.00 0.00 C ATOM 731 CD1 LEU A 46 -1.072 7.771 1.814 1.00 0.00 C ATOM 732 CD2 LEU A 46 -0.577 8.506 4.140 1.00 0.00 C ATOM 0 H LEU A 46 2.135 10.375 3.906 1.00 0.00 H new ATOM 0 HA LEU A 46 0.596 11.853 1.908 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.318 9.820 1.123 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.293 9.189 2.436 1.00 0.00 H new ATOM 0 HG LEU A 46 -1.683 9.609 2.698 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.930 7.214 2.190 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.280 8.120 0.803 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.196 7.122 1.801 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.442 7.940 4.485 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.310 7.874 4.181 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.433 9.376 4.781 1.00 0.00 H new ATOM 744 N LYS A 47 -1.691 12.134 2.997 1.00 0.00 N ATOM 745 CA LYS A 47 -2.863 12.643 3.731 1.00 0.00 C ATOM 746 C LYS A 47 -3.941 11.586 3.910 1.00 0.00 C ATOM 747 O LYS A 47 -5.021 11.867 4.429 1.00 0.00 O ATOM 748 CB LYS A 47 -3.445 13.863 3.015 1.00 0.00 C ATOM 749 CG LYS A 47 -4.052 14.889 3.958 1.00 0.00 C ATOM 750 CD LYS A 47 -5.262 15.567 3.339 1.00 0.00 C ATOM 751 CE LYS A 47 -5.317 17.045 3.695 1.00 0.00 C ATOM 752 NZ LYS A 47 -4.721 17.895 2.629 1.00 0.00 N ATOM 0 H LYS A 47 -1.775 12.186 1.982 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.518 12.928 4.725 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.659 14.340 2.430 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -4.209 13.531 2.312 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.343 14.402 4.889 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.303 15.639 4.212 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.229 15.454 2.255 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -6.172 15.075 3.683 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -6.353 17.341 3.858 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -4.786 17.213 4.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -4.778 18.895 2.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -3.725 17.630 2.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -5.243 17.755 1.741 1.00 0.00 H new ATOM 766 N ASP A 48 -3.627 10.366 3.528 1.00 0.00 N ATOM 767 CA ASP A 48 -4.541 9.255 3.694 1.00 0.00 C ATOM 768 C ASP A 48 -4.206 8.538 4.998 1.00 0.00 C ATOM 769 O ASP A 48 -4.969 7.700 5.472 1.00 0.00 O ATOM 770 CB ASP A 48 -4.439 8.288 2.512 1.00 0.00 C ATOM 771 CG ASP A 48 -4.438 9.004 1.176 1.00 0.00 C ATOM 772 OD1 ASP A 48 -3.536 9.839 0.951 1.00 0.00 O ATOM 773 OD2 ASP A 48 -5.337 8.731 0.355 1.00 0.00 O ATOM 0 H ASP A 48 -2.737 10.117 3.096 1.00 0.00 H new ATOM 0 HA ASP A 48 -5.564 9.628 3.730 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -3.527 7.699 2.606 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -5.274 7.589 2.545 1.00 0.00 H new ATOM 778 N LYS A 49 -3.051 8.897 5.571 1.00 0.00 N ATOM 779 CA LYS A 49 -2.587 8.318 6.823 1.00 0.00 C ATOM 780 C LYS A 49 -3.265 8.986 8.006 1.00 0.00 C ATOM 781 O LYS A 49 -3.375 8.399 9.072 1.00 0.00 O ATOM 782 CB LYS A 49 -1.069 8.458 6.947 1.00 0.00 C ATOM 783 CG LYS A 49 -0.527 8.125 8.319 1.00 0.00 C ATOM 784 CD LYS A 49 -0.107 9.376 9.069 1.00 0.00 C ATOM 785 CE LYS A 49 1.042 10.073 8.359 1.00 0.00 C ATOM 786 NZ LYS A 49 1.696 11.093 9.226 1.00 0.00 N ATOM 0 H LYS A 49 -2.419 9.594 5.177 1.00 0.00 H new ATOM 0 HA LYS A 49 -2.846 7.259 6.823 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -0.594 7.807 6.213 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -0.788 9.481 6.696 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -1.286 7.593 8.892 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.326 7.454 8.221 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -0.954 10.056 9.153 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.193 9.113 10.084 1.00 0.00 H new ATOM 0 HE2 LYS A 49 1.780 9.333 8.050 1.00 0.00 H new ATOM 0 HE3 LYS A 49 0.671 10.551 7.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 2.474 11.545 8.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 0.999 11.814 9.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.073 10.633 10.079 1.00 0.00 H new ATOM 800 N SER A 50 -3.785 10.187 7.805 1.00 0.00 N ATOM 801 CA SER A 50 -4.508 10.854 8.869 1.00 0.00 C ATOM 802 C SER A 50 -5.824 10.117 9.041 1.00 0.00 C ATOM 803 O SER A 50 -6.360 9.991 10.143 1.00 0.00 O ATOM 804 CB SER A 50 -4.757 12.325 8.526 1.00 0.00 C ATOM 805 OG SER A 50 -5.051 13.079 9.689 1.00 0.00 O ATOM 0 H SER A 50 -3.721 10.709 6.931 1.00 0.00 H new ATOM 0 HA SER A 50 -3.928 10.837 9.792 1.00 0.00 H new ATOM 0 HB2 SER A 50 -3.878 12.740 8.033 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.584 12.402 7.821 1.00 0.00 H new ATOM 0 HG SER A 50 -5.204 14.015 9.442 1.00 0.00 H new ATOM 811 N LYS A 51 -6.323 9.634 7.909 1.00 0.00 N ATOM 812 CA LYS A 51 -7.579 8.892 7.862 1.00 0.00 C ATOM 813 C LYS A 51 -7.343 7.385 7.971 1.00 0.00 C ATOM 814 O LYS A 51 -8.236 6.639 8.368 1.00 0.00 O ATOM 815 CB LYS A 51 -8.330 9.208 6.567 1.00 0.00 C ATOM 816 CG LYS A 51 -9.729 8.617 6.517 1.00 0.00 C ATOM 817 CD LYS A 51 -10.106 8.196 5.105 1.00 0.00 C ATOM 818 CE LYS A 51 -11.595 8.362 4.853 1.00 0.00 C ATOM 819 NZ LYS A 51 -11.901 9.634 4.141 1.00 0.00 N ATOM 0 H LYS A 51 -5.871 9.745 7.001 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.181 9.203 8.716 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -8.397 10.290 6.450 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.755 8.831 5.722 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -9.785 7.755 7.182 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -10.448 9.350 6.884 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -9.545 8.792 4.385 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -9.823 7.155 4.947 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -11.959 7.520 4.264 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -12.128 8.341 5.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -12.927 9.708 3.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -11.577 10.439 4.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -11.413 9.644 3.223 1.00 0.00 H new ATOM 833 N TRP A 52 -6.140 6.941 7.611 1.00 0.00 N ATOM 834 CA TRP A 52 -5.801 5.521 7.667 1.00 0.00 C ATOM 835 C TRP A 52 -5.130 5.162 8.989 1.00 0.00 C ATOM 836 O TRP A 52 -5.364 4.091 9.545 1.00 0.00 O ATOM 837 CB TRP A 52 -4.880 5.141 6.506 1.00 0.00 C ATOM 838 CG TRP A 52 -5.614 4.808 5.242 1.00 0.00 C ATOM 839 CD1 TRP A 52 -5.450 5.396 4.022 1.00 0.00 C ATOM 840 CD2 TRP A 52 -6.626 3.806 5.072 1.00 0.00 C ATOM 841 NE1 TRP A 52 -6.296 4.824 3.104 1.00 0.00 N ATOM 842 CE2 TRP A 52 -7.028 3.846 3.723 1.00 0.00 C ATOM 843 CE3 TRP A 52 -7.232 2.879 5.927 1.00 0.00 C ATOM 844 CZ2 TRP A 52 -8.006 2.996 3.212 1.00 0.00 C ATOM 845 CZ3 TRP A 52 -8.201 2.037 5.417 1.00 0.00 C ATOM 846 CH2 TRP A 52 -8.580 2.099 4.070 1.00 0.00 C ATOM 0 H TRP A 52 -5.386 7.542 7.278 1.00 0.00 H new ATOM 0 HA TRP A 52 -6.732 4.960 7.587 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -4.195 5.966 6.312 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -4.273 4.285 6.800 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -4.756 6.195 3.809 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -6.368 5.085 2.121 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -6.947 2.823 6.967 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -8.301 3.044 2.174 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -8.675 1.318 6.069 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -9.340 1.426 3.702 1.00 0.00 H new ATOM 857 N GLU A 53 -4.310 6.069 9.504 1.00 0.00 N ATOM 858 CA GLU A 53 -3.631 5.831 10.770 1.00 0.00 C ATOM 859 C GLU A 53 -4.652 5.609 11.869 1.00 0.00 C ATOM 860 O GLU A 53 -4.397 4.889 12.835 1.00 0.00 O ATOM 861 CB GLU A 53 -2.714 7.003 11.135 1.00 0.00 C ATOM 862 CG GLU A 53 -3.427 8.170 11.804 1.00 0.00 C ATOM 863 CD GLU A 53 -3.197 8.213 13.302 1.00 0.00 C ATOM 864 OE1 GLU A 53 -3.455 7.191 13.971 1.00 0.00 O ATOM 865 OE2 GLU A 53 -2.760 9.269 13.805 1.00 0.00 O ATOM 0 H GLU A 53 -4.101 6.968 9.069 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.014 4.939 10.663 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -1.929 6.642 11.800 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -2.224 7.362 10.230 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.082 9.104 11.360 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -4.497 8.099 11.606 1.00 0.00 H new ATOM 872 N ASP A 54 -5.811 6.233 11.714 1.00 0.00 N ATOM 873 CA ASP A 54 -6.862 6.098 12.696 1.00 0.00 C ATOM 874 C ASP A 54 -7.425 4.699 12.674 1.00 0.00 C ATOM 875 O ASP A 54 -7.870 4.195 13.694 1.00 0.00 O ATOM 876 CB ASP A 54 -7.965 7.136 12.480 1.00 0.00 C ATOM 877 CG ASP A 54 -8.686 6.954 11.158 1.00 0.00 C ATOM 878 OD1 ASP A 54 -9.137 5.823 10.877 1.00 0.00 O ATOM 879 OD2 ASP A 54 -8.802 7.942 10.406 1.00 0.00 O ATOM 0 H ASP A 54 -6.041 6.832 10.921 1.00 0.00 H new ATOM 0 HA ASP A 54 -6.430 6.281 13.680 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -8.686 7.070 13.295 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -7.531 8.135 12.519 1.00 0.00 H new ATOM 884 N ALA A 55 -7.366 4.053 11.523 1.00 0.00 N ATOM 885 CA ALA A 55 -7.837 2.689 11.425 1.00 0.00 C ATOM 886 C ALA A 55 -6.960 1.818 12.315 1.00 0.00 C ATOM 887 O ALA A 55 -7.436 0.914 12.999 1.00 0.00 O ATOM 888 CB ALA A 55 -7.795 2.214 9.980 1.00 0.00 C ATOM 0 H ALA A 55 -7.001 4.447 10.656 1.00 0.00 H new ATOM 0 HA ALA A 55 -8.873 2.623 11.757 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -8.153 1.186 9.924 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -8.432 2.853 9.368 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -6.771 2.262 9.611 1.00 0.00 H new ATOM 894 N ALA A 56 -5.664 2.104 12.274 1.00 0.00 N ATOM 895 CA ALA A 56 -4.670 1.363 13.046 1.00 0.00 C ATOM 896 C ALA A 56 -4.909 1.484 14.547 1.00 0.00 C ATOM 897 O ALA A 56 -4.885 0.489 15.270 1.00 0.00 O ATOM 898 CB ALA A 56 -3.283 1.872 12.713 1.00 0.00 C ATOM 0 H ALA A 56 -5.272 2.855 11.706 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.760 0.311 12.777 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -2.543 1.317 13.291 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.091 1.734 11.649 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -3.215 2.932 12.959 1.00 0.00 H new ATOM 904 N ALA A 57 -5.137 2.711 15.010 1.00 0.00 N ATOM 905 CA ALA A 57 -5.374 2.957 16.428 1.00 0.00 C ATOM 906 C ALA A 57 -6.772 2.507 16.830 1.00 0.00 C ATOM 907 O ALA A 57 -6.994 2.057 17.955 1.00 0.00 O ATOM 908 CB ALA A 57 -5.179 4.432 16.748 1.00 0.00 C ATOM 0 H ALA A 57 -5.162 3.547 14.426 1.00 0.00 H new ATOM 0 HA ALA A 57 -4.652 2.376 17.001 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -5.359 4.601 17.810 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -4.159 4.726 16.502 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -5.879 5.027 16.162 1.00 0.00 H new ATOM 914 N LYS A 58 -7.708 2.630 15.899 1.00 0.00 N ATOM 915 CA LYS A 58 -9.086 2.235 16.144 1.00 0.00 C ATOM 916 C LYS A 58 -9.207 0.719 16.124 1.00 0.00 C ATOM 917 O LYS A 58 -9.960 0.135 16.902 1.00 0.00 O ATOM 918 CB LYS A 58 -10.021 2.866 15.101 1.00 0.00 C ATOM 919 CG LYS A 58 -10.312 1.977 13.899 1.00 0.00 C ATOM 920 CD LYS A 58 -11.215 2.675 12.896 1.00 0.00 C ATOM 921 CE LYS A 58 -12.683 2.442 13.212 1.00 0.00 C ATOM 922 NZ LYS A 58 -13.245 3.521 14.072 1.00 0.00 N ATOM 0 H LYS A 58 -7.536 3.001 14.965 1.00 0.00 H new ATOM 0 HA LYS A 58 -9.383 2.595 17.129 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -10.964 3.123 15.584 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -9.578 3.798 14.750 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -9.376 1.699 13.415 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -10.784 1.053 14.234 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -11.006 3.745 12.900 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -10.996 2.311 11.892 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -13.250 2.386 12.283 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -12.798 1.481 13.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -13.728 3.097 14.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -12.475 4.136 14.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -13.924 4.085 13.522 1.00 0.00 H new ATOM 936 N ASP A 59 -8.456 0.089 15.228 1.00 0.00 N ATOM 937 CA ASP A 59 -8.476 -1.356 15.110 1.00 0.00 C ATOM 938 C ASP A 59 -7.688 -1.984 16.246 1.00 0.00 C ATOM 939 O ASP A 59 -8.022 -3.065 16.706 1.00 0.00 O ATOM 940 CB ASP A 59 -7.909 -1.799 13.757 1.00 0.00 C ATOM 941 CG ASP A 59 -8.371 -3.188 13.363 1.00 0.00 C ATOM 942 OD1 ASP A 59 -9.469 -3.592 13.799 1.00 0.00 O ATOM 943 OD2 ASP A 59 -7.637 -3.870 12.618 1.00 0.00 O ATOM 0 H ASP A 59 -7.828 0.559 14.576 1.00 0.00 H new ATOM 0 HA ASP A 59 -9.511 -1.693 15.171 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -8.211 -1.087 12.989 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -6.820 -1.780 13.799 1.00 0.00 H new ATOM 948 N LYS A 60 -6.656 -1.291 16.720 1.00 0.00 N ATOM 949 CA LYS A 60 -5.863 -1.805 17.825 1.00 0.00 C ATOM 950 C LYS A 60 -6.751 -1.941 19.050 1.00 0.00 C ATOM 951 O LYS A 60 -6.563 -2.821 19.889 1.00 0.00 O ATOM 952 CB LYS A 60 -4.660 -0.889 18.115 1.00 0.00 C ATOM 953 CG LYS A 60 -4.946 0.273 19.064 1.00 0.00 C ATOM 954 CD LYS A 60 -4.024 0.244 20.274 1.00 0.00 C ATOM 955 CE LYS A 60 -2.861 1.209 20.112 1.00 0.00 C ATOM 956 NZ LYS A 60 -1.852 0.706 19.140 1.00 0.00 N ATOM 0 H LYS A 60 -6.355 -0.385 16.360 1.00 0.00 H new ATOM 0 HA LYS A 60 -5.466 -2.784 17.557 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -3.856 -1.493 18.536 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -4.294 -0.485 17.171 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -4.822 1.217 18.533 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -5.984 0.227 19.395 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -4.589 0.501 21.170 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -3.642 -0.767 20.417 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -3.236 2.176 19.778 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -2.385 1.369 21.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -1.076 1.393 19.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -1.475 -0.205 19.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -2.300 0.578 18.210 1.00 0.00 H new ATOM 970 N GLN A 61 -7.708 -1.030 19.138 1.00 0.00 N ATOM 971 CA GLN A 61 -8.625 -0.999 20.246 1.00 0.00 C ATOM 972 C GLN A 61 -9.822 -1.895 20.015 1.00 0.00 C ATOM 973 O GLN A 61 -10.207 -2.661 20.885 1.00 0.00 O ATOM 974 CB GLN A 61 -9.079 0.424 20.521 1.00 0.00 C ATOM 975 CG GLN A 61 -8.636 0.907 21.878 1.00 0.00 C ATOM 976 CD GLN A 61 -9.798 1.287 22.772 1.00 0.00 C ATOM 977 OE1 GLN A 61 -9.964 0.551 23.864 1.00 0.00 O flip ATOM 978 NE2 GLN A 61 -10.537 2.229 22.486 1.00 0.00 N flip ATOM 0 H GLN A 61 -7.863 -0.299 18.443 1.00 0.00 H new ATOM 0 HA GLN A 61 -8.093 -1.379 21.118 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -8.680 1.086 19.753 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -10.166 0.477 20.455 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -8.050 0.127 22.363 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -7.980 1.769 21.756 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -10.371 2.767 21.636 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -11.315 2.471 23.099 1.00 0.00 H new ATOM 987 N ARG A 62 -10.421 -1.797 18.853 1.00 0.00 N ATOM 988 CA ARG A 62 -11.574 -2.611 18.556 1.00 0.00 C ATOM 989 C ARG A 62 -11.197 -4.087 18.450 1.00 0.00 C ATOM 990 O ARG A 62 -12.053 -4.963 18.571 1.00 0.00 O ATOM 991 CB ARG A 62 -12.229 -2.165 17.253 1.00 0.00 C ATOM 992 CG ARG A 62 -12.703 -3.336 16.413 1.00 0.00 C ATOM 993 CD ARG A 62 -13.261 -2.881 15.077 1.00 0.00 C ATOM 994 NE ARG A 62 -12.197 -2.539 14.137 1.00 0.00 N ATOM 995 CZ ARG A 62 -12.412 -2.117 12.894 1.00 0.00 C ATOM 996 NH1 ARG A 62 -13.651 -1.983 12.436 1.00 0.00 N ATOM 997 NH2 ARG A 62 -11.386 -1.827 12.105 1.00 0.00 N ATOM 0 H ARG A 62 -10.133 -1.168 18.104 1.00 0.00 H new ATOM 0 HA ARG A 62 -12.280 -2.485 19.377 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -13.076 -1.517 17.479 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -11.519 -1.572 16.677 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -11.873 -4.023 16.246 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -13.469 -3.888 16.958 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -13.881 -3.671 14.653 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -13.906 -2.015 15.228 1.00 0.00 H new ATOM 0 HE ARG A 62 -11.231 -2.629 14.452 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -14.444 -2.204 13.038 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -13.810 -1.659 11.482 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -10.432 -1.928 12.451 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -11.551 -1.503 11.152 1.00 0.00 H new ATOM 1011 N TYR A 63 -9.923 -4.358 18.201 1.00 0.00 N ATOM 1012 CA TYR A 63 -9.464 -5.735 18.055 1.00 0.00 C ATOM 1013 C TYR A 63 -9.031 -6.282 19.391 1.00 0.00 C ATOM 1014 O TYR A 63 -9.474 -7.346 19.808 1.00 0.00 O ATOM 1015 CB TYR A 63 -8.327 -5.848 17.039 1.00 0.00 C ATOM 1016 CG TYR A 63 -8.767 -6.435 15.718 1.00 0.00 C ATOM 1017 CD1 TYR A 63 -9.901 -5.964 15.069 1.00 0.00 C ATOM 1018 CD2 TYR A 63 -8.052 -7.463 15.123 1.00 0.00 C ATOM 1019 CE1 TYR A 63 -10.308 -6.504 13.864 1.00 0.00 C ATOM 1020 CE2 TYR A 63 -8.451 -8.009 13.918 1.00 0.00 C ATOM 1021 CZ TYR A 63 -9.580 -7.526 13.293 1.00 0.00 C ATOM 1022 OH TYR A 63 -9.982 -8.066 12.093 1.00 0.00 O ATOM 0 H TYR A 63 -9.195 -3.652 18.097 1.00 0.00 H new ATOM 0 HA TYR A 63 -10.299 -6.326 17.680 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -7.902 -4.859 16.867 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -7.534 -6.467 17.458 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -10.474 -5.163 15.513 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -7.167 -7.844 15.610 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -11.192 -6.127 13.372 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -7.882 -8.809 13.469 1.00 0.00 H new ATOM 0 HH TYR A 63 -9.359 -8.775 11.828 1.00 0.00 H new ATOM 1032 N HIS A 64 -8.201 -5.533 20.096 1.00 0.00 N ATOM 1033 CA HIS A 64 -7.781 -5.956 21.403 1.00 0.00 C ATOM 1034 C HIS A 64 -9.015 -5.985 22.312 1.00 0.00 C ATOM 1035 O HIS A 64 -9.022 -6.609 23.371 1.00 0.00 O ATOM 1036 CB HIS A 64 -6.707 -4.997 21.931 1.00 0.00 C ATOM 1037 CG HIS A 64 -7.269 -3.811 22.616 1.00 0.00 C ATOM 1038 ND1 HIS A 64 -8.399 -3.198 22.177 1.00 0.00 N ATOM 1039 CD2 HIS A 64 -6.865 -3.131 23.707 1.00 0.00 C ATOM 1040 CE1 HIS A 64 -8.684 -2.184 22.954 1.00 0.00 C ATOM 1041 NE2 HIS A 64 -7.768 -2.115 23.903 1.00 0.00 N ATOM 0 H HIS A 64 -7.814 -4.643 19.784 1.00 0.00 H new ATOM 0 HA HIS A 64 -7.342 -6.953 21.373 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -6.058 -5.534 22.623 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -6.084 -4.667 21.100 1.00 0.00 H new ATOM 0 HD1 HIS A 64 -8.944 -3.485 21.364 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -5.996 -3.344 24.312 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -9.525 -1.517 22.839 1.00 0.00 H new