USER MOD reduce.3.24.130724 H: found=0, std=0, add=413, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 407 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 41 CYS SG : rot 70:sc= -2.1! USER MOD Set 1.2: A 44 CYS SG : rot -47:sc= 1.28 USER MOD Set 1.3: A 57 HIS : no HD1:sc= -3.54! K(o=-9.1!,f=-8.3) USER MOD Set 1.4: A 61 SER OG : rot 139:sc= 0 USER MOD Set 1.5: A 62 HIS : no HD1:sc= -4.75! C(o=-9.1!,f=-11!) USER MOD Set 2.1: A 10 CYS SG : rot 120:sc= -1.33! USER MOD Set 2.2: A 13 CYS SG : rot -48:sc= -0.986 USER MOD Set 2.3: A 26 HIS : no HD1:sc= -1.83 K(o=-9.6,f=-14!) USER MOD Set 2.4: A 27 GLN : amide:sc= -0.0976 K(o=-9.6,f=-11) USER MOD Set 2.5: A 29 LYS NZ :NH3+ -162:sc= 0.0247 (180deg=0) USER MOD Set 2.6: A 30 HIS : no HD1:sc= -5.39! C(o=-9.6!,f=-9.7!) USER MOD Set 3.1: A 20 LYS NZ :NH3+ 146:sc= -0.174 (180deg=-0.899) USER MOD Set 3.2: A 24 ASN : amide:sc= -0.514 X(o=-0.69,f=-0.2) USER MOD Single : A 9 GLN : amide:sc= -3.19! K(o=-3.2!,f=-1.6) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 CYS SG : rot 140:sc= -2.58 USER MOD Single : A 19 GLN : amide:sc= -0.317 K(o=-0.32,f=-1.7!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0184) USER MOD Single : A 50 LYS NZ :NH3+ 149:sc= 0.448 (180deg=-0.7) USER MOD Single : A 53 SER OG : rot 180:sc= -0.198 USER MOD Single : A 59 SER OG : rot -36:sc= 0.242 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -15.444 -11.577 8.475 1.00 0.00 N ATOM 60 CA GLY A 7 -14.799 -10.282 8.590 1.00 0.00 C ATOM 61 C GLY A 7 -14.596 -9.614 7.244 1.00 0.00 C ATOM 62 O GLY A 7 -14.248 -10.272 6.263 1.00 0.00 O ATOM 0 HA2 GLY A 7 -15.402 -9.634 9.226 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.834 -10.403 9.082 1.00 0.00 H new ATOM 66 N LEU A 8 -14.813 -8.305 7.196 1.00 0.00 N ATOM 67 CA LEU A 8 -14.653 -7.547 5.960 1.00 0.00 C ATOM 68 C LEU A 8 -13.179 -7.274 5.676 1.00 0.00 C ATOM 69 O LEU A 8 -12.355 -7.256 6.590 1.00 0.00 O ATOM 70 CB LEU A 8 -15.422 -6.227 6.044 1.00 0.00 C ATOM 71 CG LEU A 8 -16.886 -6.330 6.472 1.00 0.00 C ATOM 72 CD1 LEU A 8 -17.316 -5.072 7.211 1.00 0.00 C ATOM 73 CD2 LEU A 8 -17.779 -6.571 5.263 1.00 0.00 C ATOM 0 H LEU A 8 -15.100 -7.746 7.999 1.00 0.00 H new ATOM 0 HA LEU A 8 -15.057 -8.143 5.142 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -14.904 -5.572 6.745 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -15.383 -5.744 5.068 1.00 0.00 H new ATOM 0 HG LEU A 8 -16.988 -7.178 7.150 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -18.361 -5.164 7.508 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -16.697 -4.942 8.098 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -17.199 -4.208 6.557 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -18.818 -6.642 5.586 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -17.673 -5.744 4.561 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -17.487 -7.501 4.774 1.00 0.00 H new ATOM 85 N GLN A 9 -12.857 -7.059 4.405 1.00 0.00 N ATOM 86 CA GLN A 9 -11.483 -6.784 4.002 1.00 0.00 C ATOM 87 C GLN A 9 -11.407 -5.521 3.151 1.00 0.00 C ATOM 88 O GLN A 9 -11.964 -5.464 2.054 1.00 0.00 O ATOM 89 CB GLN A 9 -10.910 -7.971 3.226 1.00 0.00 C ATOM 90 CG GLN A 9 -9.420 -7.855 2.949 1.00 0.00 C ATOM 91 CD GLN A 9 -8.572 -8.448 4.056 1.00 0.00 C ATOM 92 OE1 GLN A 9 -8.715 -9.621 4.402 1.00 0.00 O ATOM 93 NE2 GLN A 9 -7.682 -7.639 4.619 1.00 0.00 N ATOM 0 H GLN A 9 -13.528 -7.070 3.637 1.00 0.00 H new ATOM 0 HA GLN A 9 -10.891 -6.628 4.904 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -11.096 -8.886 3.788 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -11.441 -8.065 2.279 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -9.189 -8.358 2.010 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -9.159 -6.805 2.820 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.597 -6.674 4.301 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -7.083 -7.983 5.370 1.00 0.00 H new ATOM 102 N CYS A 10 -10.715 -4.509 3.664 1.00 0.00 N ATOM 103 CA CYS A 10 -10.567 -3.245 2.952 1.00 0.00 C ATOM 104 C CYS A 10 -9.815 -3.445 1.640 1.00 0.00 C ATOM 105 O CYS A 10 -8.644 -3.825 1.636 1.00 0.00 O ATOM 106 CB CYS A 10 -9.830 -2.227 3.826 1.00 0.00 C ATOM 107 SG CYS A 10 -9.698 -0.569 3.084 1.00 0.00 S ATOM 0 H CYS A 10 -10.248 -4.540 4.570 1.00 0.00 H new ATOM 0 HA CYS A 10 -11.563 -2.865 2.725 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -10.345 -2.145 4.783 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -8.828 -2.601 4.034 1.00 0.00 H new ATOM 0 HG CYS A 10 -10.284 0.299 3.854 1.00 0.00 H new ATOM 112 N GLU A 11 -10.496 -3.185 0.528 1.00 0.00 N ATOM 113 CA GLU A 11 -9.891 -3.337 -0.790 1.00 0.00 C ATOM 114 C GLU A 11 -9.059 -2.110 -1.152 1.00 0.00 C ATOM 115 O GLU A 11 -8.590 -1.977 -2.282 1.00 0.00 O ATOM 116 CB GLU A 11 -10.973 -3.563 -1.848 1.00 0.00 C ATOM 117 CG GLU A 11 -11.715 -2.296 -2.241 1.00 0.00 C ATOM 118 CD GLU A 11 -12.537 -2.469 -3.503 1.00 0.00 C ATOM 119 OE1 GLU A 11 -13.222 -3.505 -3.627 1.00 0.00 O ATOM 120 OE2 GLU A 11 -12.495 -1.568 -4.367 1.00 0.00 O ATOM 0 H GLU A 11 -11.466 -2.869 0.514 1.00 0.00 H new ATOM 0 HA GLU A 11 -9.233 -4.205 -0.762 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -10.515 -3.996 -2.737 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -11.690 -4.292 -1.472 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -12.370 -1.995 -1.424 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -10.997 -1.489 -2.388 1.00 0.00 H new ATOM 127 N ILE A 12 -8.881 -1.218 -0.184 1.00 0.00 N ATOM 128 CA ILE A 12 -8.105 -0.003 -0.400 1.00 0.00 C ATOM 129 C ILE A 12 -6.661 -0.184 0.056 1.00 0.00 C ATOM 130 O ILE A 12 -5.723 0.060 -0.704 1.00 0.00 O ATOM 131 CB ILE A 12 -8.720 1.198 0.344 1.00 0.00 C ATOM 132 CG1 ILE A 12 -10.191 1.365 -0.040 1.00 0.00 C ATOM 133 CG2 ILE A 12 -7.939 2.467 0.039 1.00 0.00 C ATOM 134 CD1 ILE A 12 -10.399 1.713 -1.498 1.00 0.00 C ATOM 0 H ILE A 12 -9.263 -1.313 0.757 1.00 0.00 H new ATOM 0 HA ILE A 12 -8.123 0.196 -1.472 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.664 1.010 1.416 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -10.724 0.441 0.184 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -10.633 2.146 0.578 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.386 3.306 0.572 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -6.904 2.343 0.359 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.966 2.662 -1.033 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -11.465 1.816 -1.699 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -9.895 2.653 -1.723 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -9.987 0.921 -2.123 1.00 0.00 H new ATOM 146 N CYS A 13 -6.489 -0.615 1.301 1.00 0.00 N ATOM 147 CA CYS A 13 -5.160 -0.831 1.860 1.00 0.00 C ATOM 148 C CYS A 13 -4.939 -2.306 2.184 1.00 0.00 C ATOM 149 O CYS A 13 -3.846 -2.837 1.994 1.00 0.00 O ATOM 150 CB CYS A 13 -4.970 0.013 3.121 1.00 0.00 C ATOM 151 SG CYS A 13 -6.104 -0.416 4.481 1.00 0.00 S ATOM 0 H CYS A 13 -7.254 -0.822 1.943 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.426 -0.527 1.114 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.943 -0.099 3.469 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.107 1.064 2.866 1.00 0.00 H new ATOM 0 HG CYS A 13 -7.319 -0.492 4.025 1.00 0.00 H new ATOM 156 N GLY A 14 -5.987 -2.962 2.674 1.00 0.00 N ATOM 157 CA GLY A 14 -5.888 -4.368 3.017 1.00 0.00 C ATOM 158 C GLY A 14 -6.208 -4.634 4.474 1.00 0.00 C ATOM 159 O GLY A 14 -5.878 -5.694 5.006 1.00 0.00 O ATOM 0 H GLY A 14 -6.903 -2.544 2.839 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.570 -4.941 2.388 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.880 -4.722 2.799 1.00 0.00 H new ATOM 163 N PHE A 15 -6.851 -3.669 5.123 1.00 0.00 N ATOM 164 CA PHE A 15 -7.213 -3.802 6.529 1.00 0.00 C ATOM 165 C PHE A 15 -8.403 -4.743 6.697 1.00 0.00 C ATOM 166 O PHE A 15 -8.955 -5.246 5.718 1.00 0.00 O ATOM 167 CB PHE A 15 -7.543 -2.432 7.125 1.00 0.00 C ATOM 168 CG PHE A 15 -7.376 -2.371 8.616 1.00 0.00 C ATOM 169 CD1 PHE A 15 -6.114 -2.413 9.188 1.00 0.00 C ATOM 170 CD2 PHE A 15 -8.480 -2.273 9.447 1.00 0.00 C ATOM 171 CE1 PHE A 15 -5.957 -2.356 10.560 1.00 0.00 C ATOM 172 CE2 PHE A 15 -8.329 -2.216 10.820 1.00 0.00 C ATOM 173 CZ PHE A 15 -7.066 -2.259 11.377 1.00 0.00 C ATOM 0 H PHE A 15 -7.132 -2.786 4.697 1.00 0.00 H new ATOM 0 HA PHE A 15 -6.360 -4.225 7.060 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -6.902 -1.680 6.665 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -8.571 -2.173 6.872 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.243 -2.491 8.554 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -9.470 -2.241 9.017 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.968 -2.387 10.993 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -9.198 -2.138 11.456 1.00 0.00 H new ATOM 0 HZ PHE A 15 -6.946 -2.217 12.449 1.00 0.00 H new ATOM 183 N THR A 16 -8.794 -4.976 7.946 1.00 0.00 N ATOM 184 CA THR A 16 -9.916 -5.856 8.244 1.00 0.00 C ATOM 185 C THR A 16 -10.730 -5.330 9.421 1.00 0.00 C ATOM 186 O THR A 16 -10.172 -4.852 10.409 1.00 0.00 O ATOM 187 CB THR A 16 -9.440 -7.286 8.562 1.00 0.00 C ATOM 188 OG1 THR A 16 -8.194 -7.242 9.267 1.00 0.00 O ATOM 189 CG2 THR A 16 -9.278 -8.099 7.286 1.00 0.00 C ATOM 0 H THR A 16 -8.349 -4.567 8.768 1.00 0.00 H new ATOM 0 HA THR A 16 -10.544 -5.880 7.353 1.00 0.00 H new ATOM 0 HB THR A 16 -10.194 -7.766 9.186 1.00 0.00 H new ATOM 0 HG1 THR A 16 -7.899 -8.155 9.467 1.00 0.00 H new ATOM 0 HG21 THR A 16 -8.941 -9.105 7.536 1.00 0.00 H new ATOM 0 HG22 THR A 16 -10.235 -8.155 6.766 1.00 0.00 H new ATOM 0 HG23 THR A 16 -8.542 -7.620 6.640 1.00 0.00 H new ATOM 197 N CYS A 17 -12.050 -5.423 9.310 1.00 0.00 N ATOM 198 CA CYS A 17 -12.941 -4.956 10.366 1.00 0.00 C ATOM 199 C CYS A 17 -14.271 -5.702 10.325 1.00 0.00 C ATOM 200 O CYS A 17 -14.968 -5.693 9.310 1.00 0.00 O ATOM 201 CB CYS A 17 -13.182 -3.452 10.231 1.00 0.00 C ATOM 202 SG CYS A 17 -13.510 -2.612 11.798 1.00 0.00 S ATOM 0 H CYS A 17 -12.527 -5.818 8.499 1.00 0.00 H new ATOM 0 HA CYS A 17 -12.463 -5.155 11.325 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -12.310 -2.996 9.763 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -14.026 -3.289 9.560 1.00 0.00 H new ATOM 0 HG CYS A 17 -12.901 -1.463 11.810 1.00 0.00 H new ATOM 208 N ARG A 18 -14.616 -6.348 11.434 1.00 0.00 N ATOM 209 CA ARG A 18 -15.860 -7.102 11.524 1.00 0.00 C ATOM 210 C ARG A 18 -17.066 -6.185 11.338 1.00 0.00 C ATOM 211 O ARG A 18 -17.986 -6.499 10.584 1.00 0.00 O ATOM 212 CB ARG A 18 -15.952 -7.816 12.873 1.00 0.00 C ATOM 213 CG ARG A 18 -14.823 -8.804 13.118 1.00 0.00 C ATOM 214 CD ARG A 18 -15.232 -9.883 14.108 1.00 0.00 C ATOM 215 NE ARG A 18 -14.091 -10.388 14.868 1.00 0.00 N ATOM 216 CZ ARG A 18 -13.532 -11.573 14.653 1.00 0.00 C ATOM 217 NH1 ARG A 18 -14.005 -12.371 13.706 1.00 0.00 N ATOM 218 NH2 ARG A 18 -12.497 -11.963 15.386 1.00 0.00 N ATOM 0 H ARG A 18 -14.051 -6.364 12.283 1.00 0.00 H new ATOM 0 HA ARG A 18 -15.864 -7.845 10.727 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -15.951 -7.072 13.669 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -16.904 -8.344 12.931 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -14.531 -9.266 12.175 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -13.949 -8.273 13.497 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -15.976 -9.481 14.795 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -15.704 -10.707 13.572 1.00 0.00 H new ATOM 0 HE ARG A 18 -13.703 -9.798 15.604 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -14.800 -12.075 13.140 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -13.573 -13.281 13.543 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -12.130 -11.352 16.116 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -12.069 -12.874 15.220 1.00 0.00 H new ATOM 232 N GLN A 19 -17.053 -5.051 12.031 1.00 0.00 N ATOM 233 CA GLN A 19 -18.146 -4.090 11.944 1.00 0.00 C ATOM 234 C GLN A 19 -18.116 -3.353 10.609 1.00 0.00 C ATOM 235 O GLN A 19 -17.054 -2.952 10.131 1.00 0.00 O ATOM 236 CB GLN A 19 -18.064 -3.086 13.095 1.00 0.00 C ATOM 237 CG GLN A 19 -18.681 -3.594 14.389 1.00 0.00 C ATOM 238 CD GLN A 19 -20.196 -3.621 14.342 1.00 0.00 C ATOM 239 OE1 GLN A 19 -20.793 -4.481 13.693 1.00 0.00 O ATOM 240 NE2 GLN A 19 -20.827 -2.677 15.030 1.00 0.00 N ATOM 0 H GLN A 19 -16.298 -4.775 12.659 1.00 0.00 H new ATOM 0 HA GLN A 19 -19.085 -4.638 12.016 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -17.018 -2.836 13.274 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -18.566 -2.165 12.799 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -18.310 -4.598 14.594 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -18.358 -2.960 15.215 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -20.292 -1.984 15.554 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -21.846 -2.645 15.035 1.00 0.00 H new ATOM 249 N LYS A 20 -19.289 -3.178 10.009 1.00 0.00 N ATOM 250 CA LYS A 20 -19.400 -2.488 8.729 1.00 0.00 C ATOM 251 C LYS A 20 -19.136 -0.995 8.891 1.00 0.00 C ATOM 252 O LYS A 20 -18.239 -0.441 8.256 1.00 0.00 O ATOM 253 CB LYS A 20 -20.789 -2.709 8.126 1.00 0.00 C ATOM 254 CG LYS A 20 -20.923 -2.193 6.704 1.00 0.00 C ATOM 255 CD LYS A 20 -20.469 -3.230 5.690 1.00 0.00 C ATOM 256 CE LYS A 20 -20.026 -2.579 4.388 1.00 0.00 C ATOM 257 NZ LYS A 20 -18.774 -1.792 4.559 1.00 0.00 N ATOM 0 H LYS A 20 -20.177 -3.505 10.389 1.00 0.00 H new ATOM 0 HA LYS A 20 -18.649 -2.901 8.056 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -21.017 -3.775 8.140 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -21.531 -2.216 8.754 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -21.961 -1.923 6.510 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -20.331 -1.285 6.588 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -19.646 -3.811 6.106 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -21.283 -3.927 5.491 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -19.871 -3.349 3.632 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -20.818 -1.926 4.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -18.205 -1.851 3.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -19.012 -0.798 4.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -18.229 -2.176 5.357 1.00 0.00 H new ATOM 271 N ALA A 21 -19.922 -0.349 9.746 1.00 0.00 N ATOM 272 CA ALA A 21 -19.770 1.080 9.994 1.00 0.00 C ATOM 273 C ALA A 21 -18.303 1.452 10.178 1.00 0.00 C ATOM 274 O ALA A 21 -17.841 2.469 9.660 1.00 0.00 O ATOM 275 CB ALA A 21 -20.578 1.492 11.215 1.00 0.00 C ATOM 0 H ALA A 21 -20.670 -0.792 10.279 1.00 0.00 H new ATOM 0 HA ALA A 21 -20.147 1.617 9.124 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -20.455 2.561 11.389 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -21.632 1.270 11.046 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -20.227 0.940 12.087 1.00 0.00 H new ATOM 281 N SER A 22 -17.575 0.623 10.919 1.00 0.00 N ATOM 282 CA SER A 22 -16.160 0.868 11.175 1.00 0.00 C ATOM 283 C SER A 22 -15.380 0.965 9.867 1.00 0.00 C ATOM 284 O SER A 22 -14.605 1.899 9.661 1.00 0.00 O ATOM 285 CB SER A 22 -15.578 -0.245 12.048 1.00 0.00 C ATOM 286 OG SER A 22 -16.257 -0.327 13.289 1.00 0.00 O ATOM 0 H SER A 22 -17.941 -0.224 11.353 1.00 0.00 H new ATOM 0 HA SER A 22 -16.070 1.818 11.702 1.00 0.00 H new ATOM 0 HB2 SER A 22 -15.653 -1.198 11.525 1.00 0.00 H new ATOM 0 HB3 SER A 22 -14.518 -0.059 12.221 1.00 0.00 H new ATOM 0 HG SER A 22 -15.868 -1.047 13.828 1.00 0.00 H new ATOM 292 N LEU A 23 -15.592 -0.007 8.987 1.00 0.00 N ATOM 293 CA LEU A 23 -14.910 -0.033 7.697 1.00 0.00 C ATOM 294 C LEU A 23 -15.183 1.245 6.911 1.00 0.00 C ATOM 295 O LEU A 23 -14.256 1.935 6.488 1.00 0.00 O ATOM 296 CB LEU A 23 -15.357 -1.250 6.886 1.00 0.00 C ATOM 297 CG LEU A 23 -14.508 -1.588 5.660 1.00 0.00 C ATOM 298 CD1 LEU A 23 -13.163 -2.158 6.083 1.00 0.00 C ATOM 299 CD2 LEU A 23 -15.243 -2.567 4.756 1.00 0.00 C ATOM 0 H LEU A 23 -16.230 -0.787 9.143 1.00 0.00 H new ATOM 0 HA LEU A 23 -13.838 -0.102 7.882 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -15.368 -2.117 7.546 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -16.384 -1.086 6.558 1.00 0.00 H new ATOM 0 HG LEU A 23 -14.331 -0.670 5.100 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -12.573 -2.393 5.197 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -12.632 -1.425 6.690 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -13.320 -3.066 6.666 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -14.624 -2.796 3.889 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -15.451 -3.485 5.306 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -16.181 -2.122 4.425 1.00 0.00 H new ATOM 311 N ASN A 24 -16.461 1.555 6.720 1.00 0.00 N ATOM 312 CA ASN A 24 -16.857 2.751 5.986 1.00 0.00 C ATOM 313 C ASN A 24 -16.143 3.984 6.531 1.00 0.00 C ATOM 314 O ASN A 24 -15.685 4.836 5.769 1.00 0.00 O ATOM 315 CB ASN A 24 -18.372 2.947 6.067 1.00 0.00 C ATOM 316 CG ASN A 24 -19.135 1.872 5.318 1.00 0.00 C ATOM 317 OD1 ASN A 24 -18.939 1.678 4.118 1.00 0.00 O ATOM 318 ND2 ASN A 24 -20.011 1.167 6.024 1.00 0.00 N ATOM 0 H ASN A 24 -17.241 0.994 7.064 1.00 0.00 H new ATOM 0 HA ASN A 24 -16.571 2.618 4.943 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -18.680 2.946 7.112 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -18.632 3.924 5.659 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -20.554 0.430 5.574 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -20.141 1.362 7.017 1.00 0.00 H new ATOM 325 N TRP A 25 -16.052 4.072 7.853 1.00 0.00 N ATOM 326 CA TRP A 25 -15.393 5.202 8.499 1.00 0.00 C ATOM 327 C TRP A 25 -13.892 5.183 8.231 1.00 0.00 C ATOM 328 O TRP A 25 -13.238 6.227 8.233 1.00 0.00 O ATOM 329 CB TRP A 25 -15.654 5.176 10.006 1.00 0.00 C ATOM 330 CG TRP A 25 -14.770 6.108 10.778 1.00 0.00 C ATOM 331 CD1 TRP A 25 -13.431 5.966 11.008 1.00 0.00 C ATOM 332 CD2 TRP A 25 -15.163 7.324 11.424 1.00 0.00 C ATOM 333 NE1 TRP A 25 -12.968 7.020 11.757 1.00 0.00 N ATOM 334 CE2 TRP A 25 -14.011 7.868 12.025 1.00 0.00 C ATOM 335 CE3 TRP A 25 -16.375 8.007 11.551 1.00 0.00 C ATOM 336 CZ2 TRP A 25 -14.038 9.061 12.742 1.00 0.00 C ATOM 337 CZ3 TRP A 25 -16.401 9.191 12.264 1.00 0.00 C ATOM 338 CH2 TRP A 25 -15.238 9.709 12.851 1.00 0.00 C ATOM 0 H TRP A 25 -16.425 3.376 8.498 1.00 0.00 H new ATOM 0 HA TRP A 25 -15.806 6.120 8.080 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -16.696 5.438 10.192 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -15.510 4.161 10.375 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -12.825 5.145 10.653 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -12.004 7.151 12.064 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -17.276 7.617 11.100 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -13.143 9.461 13.196 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -17.333 9.726 12.371 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -15.290 10.638 13.400 1.00 0.00 H new ATOM 349 N HIS A 26 -13.351 3.991 8.000 1.00 0.00 N ATOM 350 CA HIS A 26 -11.926 3.838 7.729 1.00 0.00 C ATOM 351 C HIS A 26 -11.643 3.944 6.233 1.00 0.00 C ATOM 352 O HIS A 26 -10.499 4.130 5.821 1.00 0.00 O ATOM 353 CB HIS A 26 -11.426 2.494 8.260 1.00 0.00 C ATOM 354 CG HIS A 26 -10.250 1.953 7.507 1.00 0.00 C ATOM 355 ND1 HIS A 26 -8.951 2.337 7.763 1.00 0.00 N ATOM 356 CD2 HIS A 26 -10.183 1.049 6.502 1.00 0.00 C ATOM 357 CE1 HIS A 26 -8.135 1.695 6.946 1.00 0.00 C ATOM 358 NE2 HIS A 26 -8.857 0.907 6.171 1.00 0.00 N ATOM 0 H HIS A 26 -13.878 3.117 7.995 1.00 0.00 H new ATOM 0 HA HIS A 26 -11.396 4.642 8.239 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -11.155 2.606 9.310 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -12.240 1.770 8.216 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -11.016 0.535 6.045 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -7.060 1.797 6.917 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -8.490 0.292 5.444 1.00 0.00 H new ATOM 366 N GLN A 27 -12.693 3.824 5.427 1.00 0.00 N ATOM 367 CA GLN A 27 -12.556 3.905 3.978 1.00 0.00 C ATOM 368 C GLN A 27 -12.776 5.333 3.489 1.00 0.00 C ATOM 369 O GLN A 27 -12.124 5.784 2.547 1.00 0.00 O ATOM 370 CB GLN A 27 -13.550 2.962 3.297 1.00 0.00 C ATOM 371 CG GLN A 27 -13.284 1.492 3.579 1.00 0.00 C ATOM 372 CD GLN A 27 -13.707 0.592 2.434 1.00 0.00 C ATOM 373 OE1 GLN A 27 -14.375 1.033 1.497 1.00 0.00 O ATOM 374 NE2 GLN A 27 -13.320 -0.676 2.503 1.00 0.00 N ATOM 0 H GLN A 27 -13.647 3.670 5.753 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.542 3.603 3.717 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -14.559 3.210 3.627 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -13.517 3.129 2.220 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -12.221 1.350 3.774 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -13.816 1.197 4.483 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -12.768 -0.998 3.298 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -13.575 -1.328 1.761 1.00 0.00 H new ATOM 383 N ARG A 28 -13.698 6.039 4.136 1.00 0.00 N ATOM 384 CA ARG A 28 -14.004 7.415 3.766 1.00 0.00 C ATOM 385 C ARG A 28 -12.746 8.278 3.789 1.00 0.00 C ATOM 386 O ARG A 28 -12.601 9.206 2.994 1.00 0.00 O ATOM 387 CB ARG A 28 -15.053 7.999 4.714 1.00 0.00 C ATOM 388 CG ARG A 28 -14.484 8.451 6.049 1.00 0.00 C ATOM 389 CD ARG A 28 -15.557 9.069 6.932 1.00 0.00 C ATOM 390 NE ARG A 28 -14.984 9.790 8.065 1.00 0.00 N ATOM 391 CZ ARG A 28 -15.470 10.937 8.528 1.00 0.00 C ATOM 392 NH1 ARG A 28 -16.531 11.489 7.957 1.00 0.00 N ATOM 393 NH2 ARG A 28 -14.893 11.533 9.564 1.00 0.00 N ATOM 0 H ARG A 28 -14.245 5.681 4.918 1.00 0.00 H new ATOM 0 HA ARG A 28 -14.402 7.411 2.751 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -15.536 8.847 4.229 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -15.825 7.251 4.893 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -14.035 7.600 6.561 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -13.688 9.177 5.880 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -16.166 9.751 6.339 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -16.220 8.286 7.299 1.00 0.00 H new ATOM 0 HE ARG A 28 -14.166 9.392 8.526 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -16.976 11.033 7.160 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -16.902 12.369 8.314 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -14.076 11.111 10.005 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -15.266 12.413 9.919 1.00 0.00 H new ATOM 407 N LYS A 29 -11.837 7.964 4.707 1.00 0.00 N ATOM 408 CA LYS A 29 -10.590 8.709 4.835 1.00 0.00 C ATOM 409 C LYS A 29 -9.680 8.457 3.637 1.00 0.00 C ATOM 410 O LYS A 29 -8.966 9.353 3.187 1.00 0.00 O ATOM 411 CB LYS A 29 -9.869 8.318 6.127 1.00 0.00 C ATOM 412 CG LYS A 29 -9.417 6.868 6.157 1.00 0.00 C ATOM 413 CD LYS A 29 -8.327 6.645 7.192 1.00 0.00 C ATOM 414 CE LYS A 29 -8.387 5.240 7.771 1.00 0.00 C ATOM 415 NZ LYS A 29 -7.070 4.808 8.315 1.00 0.00 N ATOM 0 H LYS A 29 -11.941 7.199 5.373 1.00 0.00 H new ATOM 0 HA LYS A 29 -10.832 9.771 4.868 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.000 8.963 6.258 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -10.532 8.501 6.973 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.269 6.225 6.380 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.049 6.580 5.172 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.351 6.810 6.735 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.431 7.375 7.995 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.136 5.205 8.562 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.707 4.542 6.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -7.059 3.773 8.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -6.313 5.100 7.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -6.917 5.249 9.244 1.00 0.00 H new ATOM 429 N HIS A 30 -9.713 7.231 3.122 1.00 0.00 N ATOM 430 CA HIS A 30 -8.892 6.862 1.974 1.00 0.00 C ATOM 431 C HIS A 30 -9.145 7.804 0.801 1.00 0.00 C ATOM 432 O HIS A 30 -8.216 8.194 0.095 1.00 0.00 O ATOM 433 CB HIS A 30 -9.180 5.420 1.557 1.00 0.00 C ATOM 434 CG HIS A 30 -8.533 4.400 2.442 1.00 0.00 C ATOM 435 ND1 HIS A 30 -7.275 4.561 2.982 1.00 0.00 N ATOM 436 CD2 HIS A 30 -8.979 3.200 2.883 1.00 0.00 C ATOM 437 CE1 HIS A 30 -6.973 3.504 3.715 1.00 0.00 C ATOM 438 NE2 HIS A 30 -7.991 2.663 3.671 1.00 0.00 N ATOM 0 H HIS A 30 -10.299 6.477 3.481 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.845 6.945 2.265 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -10.258 5.259 1.558 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -8.837 5.271 0.533 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -9.934 2.749 2.657 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -6.051 3.353 4.257 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -8.036 1.761 4.145 1.00 0.00 H new ATOM 521 N LEU A 37 -1.168 11.873 -2.107 1.00 0.00 N ATOM 522 CA LEU A 37 -0.221 11.255 -3.029 1.00 0.00 C ATOM 523 C LEU A 37 -0.388 11.814 -4.438 1.00 0.00 C ATOM 524 O LEU A 37 -1.492 11.834 -4.982 1.00 0.00 O ATOM 525 CB LEU A 37 -0.412 9.737 -3.045 1.00 0.00 C ATOM 526 CG LEU A 37 -0.672 9.079 -1.689 1.00 0.00 C ATOM 527 CD1 LEU A 37 0.094 9.799 -0.590 1.00 0.00 C ATOM 528 CD2 LEU A 37 -2.162 9.063 -1.381 1.00 0.00 C ATOM 0 HA LEU A 37 0.787 11.485 -2.684 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.246 9.503 -3.706 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.478 9.283 -3.482 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.319 8.049 -1.733 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -0.104 9.317 0.367 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.162 9.757 -0.804 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -0.227 10.840 -0.545 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.328 8.591 -0.413 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -2.539 10.085 -1.356 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -2.687 8.501 -2.153 1.00 0.00 H new ATOM 540 N ARG A 38 0.716 12.266 -5.024 1.00 0.00 N ATOM 541 CA ARG A 38 0.692 12.826 -6.370 1.00 0.00 C ATOM 542 C ARG A 38 1.546 11.991 -7.320 1.00 0.00 C ATOM 543 O ARG A 38 1.251 11.891 -8.511 1.00 0.00 O ATOM 544 CB ARG A 38 1.192 14.271 -6.354 1.00 0.00 C ATOM 545 CG ARG A 38 0.760 15.051 -5.123 1.00 0.00 C ATOM 546 CD ARG A 38 1.804 14.975 -4.020 1.00 0.00 C ATOM 547 NE ARG A 38 1.314 15.532 -2.762 1.00 0.00 N ATOM 548 CZ ARG A 38 1.364 16.825 -2.462 1.00 0.00 C ATOM 549 NH1 ARG A 38 1.880 17.690 -3.325 1.00 0.00 N ATOM 550 NH2 ARG A 38 0.897 17.256 -1.297 1.00 0.00 N ATOM 0 H ARG A 38 1.638 12.255 -4.588 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.338 12.810 -6.725 1.00 0.00 H new ATOM 0 HB2 ARG A 38 2.281 14.271 -6.410 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.827 14.783 -7.245 1.00 0.00 H new ATOM 0 HG2 ARG A 38 0.590 16.093 -5.393 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -0.188 14.658 -4.756 1.00 0.00 H new ATOM 0 HD2 ARG A 38 2.095 13.936 -3.867 1.00 0.00 H new ATOM 0 HD3 ARG A 38 2.699 15.514 -4.331 1.00 0.00 H new ATOM 0 HE ARG A 38 0.911 14.893 -2.076 1.00 0.00 H new ATOM 0 HH11 ARG A 38 2.240 17.363 -4.222 1.00 0.00 H new ATOM 0 HH12 ARG A 38 1.917 18.682 -3.092 1.00 0.00 H new ATOM 0 HH21 ARG A 38 0.499 16.594 -0.631 1.00 0.00 H new ATOM 0 HH22 ARG A 38 0.936 18.249 -1.068 1.00 0.00 H new ATOM 564 N PHE A 39 2.607 11.395 -6.786 1.00 0.00 N ATOM 565 CA PHE A 39 3.505 10.571 -7.586 1.00 0.00 C ATOM 566 C PHE A 39 3.189 9.089 -7.405 1.00 0.00 C ATOM 567 O PHE A 39 3.551 8.469 -6.405 1.00 0.00 O ATOM 568 CB PHE A 39 4.960 10.845 -7.202 1.00 0.00 C ATOM 569 CG PHE A 39 5.292 12.307 -7.113 1.00 0.00 C ATOM 570 CD1 PHE A 39 4.885 13.059 -6.022 1.00 0.00 C ATOM 571 CD2 PHE A 39 6.012 12.930 -8.120 1.00 0.00 C ATOM 572 CE1 PHE A 39 5.189 14.404 -5.939 1.00 0.00 C ATOM 573 CE2 PHE A 39 6.319 14.275 -8.042 1.00 0.00 C ATOM 574 CZ PHE A 39 5.907 15.013 -6.949 1.00 0.00 C ATOM 0 H PHE A 39 2.866 11.467 -5.802 1.00 0.00 H new ATOM 0 HA PHE A 39 3.359 10.830 -8.635 1.00 0.00 H new ATOM 0 HB2 PHE A 39 5.169 10.374 -6.241 1.00 0.00 H new ATOM 0 HB3 PHE A 39 5.615 10.376 -7.936 1.00 0.00 H new ATOM 0 HD1 PHE A 39 4.324 12.588 -5.228 1.00 0.00 H new ATOM 0 HD2 PHE A 39 6.337 12.357 -8.976 1.00 0.00 H new ATOM 0 HE1 PHE A 39 4.865 14.979 -5.084 1.00 0.00 H new ATOM 0 HE2 PHE A 39 6.880 14.749 -8.834 1.00 0.00 H new ATOM 0 HZ PHE A 39 6.146 16.064 -6.885 1.00 0.00 H new ATOM 584 N PRO A 40 2.497 8.507 -8.396 1.00 0.00 N ATOM 585 CA PRO A 40 2.117 7.092 -8.370 1.00 0.00 C ATOM 586 C PRO A 40 3.317 6.166 -8.533 1.00 0.00 C ATOM 587 O PRO A 40 4.427 6.616 -8.820 1.00 0.00 O ATOM 588 CB PRO A 40 1.171 6.957 -9.566 1.00 0.00 C ATOM 589 CG PRO A 40 1.573 8.053 -10.492 1.00 0.00 C ATOM 590 CD PRO A 40 2.033 9.186 -9.617 1.00 0.00 C ATOM 0 HA PRO A 40 1.667 6.808 -7.419 1.00 0.00 H new ATOM 0 HB2 PRO A 40 1.270 5.981 -10.041 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.130 7.059 -9.261 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.370 7.727 -11.160 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.737 8.360 -11.120 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.833 9.758 -10.087 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.224 9.885 -9.405 1.00 0.00 H new ATOM 598 N CYS A 41 3.089 4.870 -8.348 1.00 0.00 N ATOM 599 CA CYS A 41 4.151 3.880 -8.474 1.00 0.00 C ATOM 600 C CYS A 41 4.004 3.086 -9.769 1.00 0.00 C ATOM 601 O CYS A 41 3.131 2.226 -9.885 1.00 0.00 O ATOM 602 CB CYS A 41 4.136 2.929 -7.276 1.00 0.00 C ATOM 603 SG CYS A 41 5.632 1.900 -7.124 1.00 0.00 S ATOM 0 H CYS A 41 2.177 4.481 -8.110 1.00 0.00 H new ATOM 0 HA CYS A 41 5.104 4.408 -8.498 1.00 0.00 H new ATOM 0 HB2 CYS A 41 4.016 3.513 -6.364 1.00 0.00 H new ATOM 0 HB3 CYS A 41 3.266 2.277 -7.354 1.00 0.00 H new ATOM 0 HG CYS A 41 6.640 2.647 -6.783 1.00 0.00 H new ATOM 608 N GLU A 42 4.864 3.381 -10.739 1.00 0.00 N ATOM 609 CA GLU A 42 4.828 2.695 -12.025 1.00 0.00 C ATOM 610 C GLU A 42 5.199 1.223 -11.867 1.00 0.00 C ATOM 611 O GLU A 42 5.193 0.462 -12.835 1.00 0.00 O ATOM 612 CB GLU A 42 5.781 3.369 -13.014 1.00 0.00 C ATOM 613 CG GLU A 42 7.249 3.129 -12.704 1.00 0.00 C ATOM 614 CD GLU A 42 8.165 3.599 -13.818 1.00 0.00 C ATOM 615 OE1 GLU A 42 7.938 4.708 -14.345 1.00 0.00 O ATOM 616 OE2 GLU A 42 9.109 2.858 -14.162 1.00 0.00 O ATOM 0 H GLU A 42 5.593 4.090 -10.659 1.00 0.00 H new ATOM 0 HA GLU A 42 3.811 2.756 -12.412 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.566 3.005 -14.019 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.589 4.442 -13.016 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.511 3.646 -11.781 1.00 0.00 H new ATOM 0 HG3 GLU A 42 7.411 2.065 -12.530 1.00 0.00 H new ATOM 623 N PHE A 43 5.522 0.829 -10.640 1.00 0.00 N ATOM 624 CA PHE A 43 5.897 -0.551 -10.354 1.00 0.00 C ATOM 625 C PHE A 43 4.674 -1.380 -9.973 1.00 0.00 C ATOM 626 O PHE A 43 4.429 -2.444 -10.542 1.00 0.00 O ATOM 627 CB PHE A 43 6.930 -0.598 -9.226 1.00 0.00 C ATOM 628 CG PHE A 43 8.351 -0.593 -9.713 1.00 0.00 C ATOM 629 CD1 PHE A 43 8.933 -1.751 -10.203 1.00 0.00 C ATOM 630 CD2 PHE A 43 9.105 0.569 -9.681 1.00 0.00 C ATOM 631 CE1 PHE A 43 10.240 -1.751 -10.653 1.00 0.00 C ATOM 632 CE2 PHE A 43 10.412 0.575 -10.130 1.00 0.00 C ATOM 633 CZ PHE A 43 10.981 -0.586 -10.615 1.00 0.00 C ATOM 0 H PHE A 43 5.532 1.446 -9.828 1.00 0.00 H new ATOM 0 HA PHE A 43 6.335 -0.976 -11.257 1.00 0.00 H new ATOM 0 HB2 PHE A 43 6.777 0.258 -8.568 1.00 0.00 H new ATOM 0 HB3 PHE A 43 6.763 -1.494 -8.628 1.00 0.00 H new ATOM 0 HD1 PHE A 43 8.358 -2.665 -10.234 1.00 0.00 H new ATOM 0 HD2 PHE A 43 8.667 1.480 -9.301 1.00 0.00 H new ATOM 0 HE1 PHE A 43 10.681 -2.660 -11.034 1.00 0.00 H new ATOM 0 HE2 PHE A 43 10.988 1.488 -10.102 1.00 0.00 H new ATOM 0 HZ PHE A 43 12.003 -0.583 -10.964 1.00 0.00 H new ATOM 643 N CYS A 44 3.909 -0.884 -9.006 1.00 0.00 N ATOM 644 CA CYS A 44 2.712 -1.577 -8.547 1.00 0.00 C ATOM 645 C CYS A 44 1.466 -0.731 -8.791 1.00 0.00 C ATOM 646 O CYS A 44 0.400 -1.254 -9.114 1.00 0.00 O ATOM 647 CB CYS A 44 2.830 -1.913 -7.059 1.00 0.00 C ATOM 648 SG CYS A 44 3.048 -0.458 -5.983 1.00 0.00 S ATOM 0 H CYS A 44 4.097 -0.004 -8.525 1.00 0.00 H new ATOM 0 HA CYS A 44 2.619 -2.502 -9.115 1.00 0.00 H new ATOM 0 HB2 CYS A 44 1.935 -2.452 -6.747 1.00 0.00 H new ATOM 0 HB3 CYS A 44 3.674 -2.587 -6.916 1.00 0.00 H new ATOM 0 HG CYS A 44 3.964 0.317 -6.482 1.00 0.00 H new ATOM 653 N GLY A 45 1.609 0.582 -8.633 1.00 0.00 N ATOM 654 CA GLY A 45 0.488 1.480 -8.840 1.00 0.00 C ATOM 655 C GLY A 45 0.232 2.373 -7.642 1.00 0.00 C ATOM 656 O GLY A 45 -0.569 3.306 -7.714 1.00 0.00 O ATOM 0 H GLY A 45 2.481 1.039 -8.366 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.679 2.099 -9.717 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -0.407 0.896 -9.052 1.00 0.00 H new ATOM 660 N LYS A 46 0.911 2.087 -6.537 1.00 0.00 N ATOM 661 CA LYS A 46 0.753 2.870 -5.317 1.00 0.00 C ATOM 662 C LYS A 46 0.938 4.358 -5.598 1.00 0.00 C ATOM 663 O LYS A 46 1.173 4.759 -6.738 1.00 0.00 O ATOM 664 CB LYS A 46 1.759 2.411 -4.258 1.00 0.00 C ATOM 665 CG LYS A 46 1.257 1.263 -3.400 1.00 0.00 C ATOM 666 CD LYS A 46 2.265 0.887 -2.327 1.00 0.00 C ATOM 667 CE LYS A 46 2.078 1.723 -1.070 1.00 0.00 C ATOM 668 NZ LYS A 46 0.916 1.258 -0.262 1.00 0.00 N ATOM 0 H LYS A 46 1.577 1.318 -6.461 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.258 2.712 -4.942 1.00 0.00 H new ATOM 0 HB2 LYS A 46 2.682 2.107 -4.753 1.00 0.00 H new ATOM 0 HB3 LYS A 46 2.006 3.255 -3.613 1.00 0.00 H new ATOM 0 HG2 LYS A 46 0.313 1.543 -2.932 1.00 0.00 H new ATOM 0 HG3 LYS A 46 1.055 0.397 -4.031 1.00 0.00 H new ATOM 0 HD2 LYS A 46 2.160 -0.170 -2.082 1.00 0.00 H new ATOM 0 HD3 LYS A 46 3.276 1.026 -2.711 1.00 0.00 H new ATOM 0 HE2 LYS A 46 2.983 1.676 -0.465 1.00 0.00 H new ATOM 0 HE3 LYS A 46 1.933 2.767 -1.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 0.883 1.785 0.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 0.037 1.421 -0.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 1.016 0.242 -0.062 1.00 0.00 H new ATOM 682 N ARG A 47 0.831 5.170 -4.552 1.00 0.00 N ATOM 683 CA ARG A 47 0.986 6.614 -4.687 1.00 0.00 C ATOM 684 C ARG A 47 1.600 7.215 -3.425 1.00 0.00 C ATOM 685 O ARG A 47 1.329 6.761 -2.313 1.00 0.00 O ATOM 686 CB ARG A 47 -0.367 7.270 -4.970 1.00 0.00 C ATOM 687 CG ARG A 47 -0.996 6.825 -6.280 1.00 0.00 C ATOM 688 CD ARG A 47 -2.386 7.415 -6.459 1.00 0.00 C ATOM 689 NE ARG A 47 -2.910 7.186 -7.803 1.00 0.00 N ATOM 690 CZ ARG A 47 -3.426 6.029 -8.203 1.00 0.00 C ATOM 691 NH1 ARG A 47 -3.489 5.002 -7.366 1.00 0.00 N ATOM 692 NH2 ARG A 47 -3.882 5.898 -9.442 1.00 0.00 N ATOM 0 H ARG A 47 0.638 4.853 -3.602 1.00 0.00 H new ATOM 0 HA ARG A 47 1.657 6.805 -5.524 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -1.050 7.041 -4.152 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.240 8.352 -4.987 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -0.361 7.129 -7.112 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -1.055 5.737 -6.305 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -3.063 6.976 -5.726 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -2.353 8.486 -6.261 1.00 0.00 H new ATOM 0 HE ARG A 47 -2.878 7.956 -8.471 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -3.141 5.099 -6.412 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -3.886 4.115 -7.676 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -3.837 6.686 -10.088 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -4.278 5.009 -9.748 1.00 0.00 H new ATOM 706 N PHE A 48 2.430 8.237 -3.607 1.00 0.00 N ATOM 707 CA PHE A 48 3.084 8.899 -2.484 1.00 0.00 C ATOM 708 C PHE A 48 2.965 10.415 -2.603 1.00 0.00 C ATOM 709 O PHE A 48 2.850 10.955 -3.703 1.00 0.00 O ATOM 710 CB PHE A 48 4.558 8.496 -2.415 1.00 0.00 C ATOM 711 CG PHE A 48 4.768 7.017 -2.257 1.00 0.00 C ATOM 712 CD1 PHE A 48 4.297 6.131 -3.213 1.00 0.00 C ATOM 713 CD2 PHE A 48 5.438 6.513 -1.154 1.00 0.00 C ATOM 714 CE1 PHE A 48 4.489 4.770 -3.069 1.00 0.00 C ATOM 715 CE2 PHE A 48 5.633 5.153 -1.005 1.00 0.00 C ATOM 716 CZ PHE A 48 5.158 4.280 -1.964 1.00 0.00 C ATOM 0 H PHE A 48 2.665 8.624 -4.521 1.00 0.00 H new ATOM 0 HA PHE A 48 2.585 8.583 -1.568 1.00 0.00 H new ATOM 0 HB2 PHE A 48 5.061 8.832 -3.322 1.00 0.00 H new ATOM 0 HB3 PHE A 48 5.029 9.013 -1.579 1.00 0.00 H new ATOM 0 HD1 PHE A 48 3.774 6.508 -4.080 1.00 0.00 H new ATOM 0 HD2 PHE A 48 5.812 7.191 -0.401 1.00 0.00 H new ATOM 0 HE1 PHE A 48 4.116 4.090 -3.820 1.00 0.00 H new ATOM 0 HE2 PHE A 48 6.156 4.773 -0.140 1.00 0.00 H new ATOM 0 HZ PHE A 48 5.309 3.217 -1.850 1.00 0.00 H new ATOM 726 N GLU A 49 2.993 11.096 -1.461 1.00 0.00 N ATOM 727 CA GLU A 49 2.886 12.551 -1.437 1.00 0.00 C ATOM 728 C GLU A 49 4.070 13.194 -2.154 1.00 0.00 C ATOM 729 O GLU A 49 4.021 14.367 -2.527 1.00 0.00 O ATOM 730 CB GLU A 49 2.814 13.055 0.005 1.00 0.00 C ATOM 731 CG GLU A 49 3.822 12.397 0.932 1.00 0.00 C ATOM 732 CD GLU A 49 4.244 13.302 2.072 1.00 0.00 C ATOM 733 OE1 GLU A 49 4.087 14.534 1.941 1.00 0.00 O ATOM 734 OE2 GLU A 49 4.732 12.780 3.096 1.00 0.00 O ATOM 0 H GLU A 49 3.089 10.664 -0.542 1.00 0.00 H new ATOM 0 HA GLU A 49 1.971 12.832 -1.958 1.00 0.00 H new ATOM 0 HB2 GLU A 49 2.976 14.133 0.013 1.00 0.00 H new ATOM 0 HB3 GLU A 49 1.810 12.881 0.392 1.00 0.00 H new ATOM 0 HG2 GLU A 49 3.392 11.482 1.340 1.00 0.00 H new ATOM 0 HG3 GLU A 49 4.702 12.107 0.358 1.00 0.00 H new ATOM 741 N LYS A 50 5.132 12.419 -2.343 1.00 0.00 N ATOM 742 CA LYS A 50 6.329 12.912 -3.015 1.00 0.00 C ATOM 743 C LYS A 50 7.092 11.767 -3.674 1.00 0.00 C ATOM 744 O LYS A 50 6.890 10.593 -3.362 1.00 0.00 O ATOM 745 CB LYS A 50 7.237 13.637 -2.019 1.00 0.00 C ATOM 746 CG LYS A 50 7.081 13.150 -0.589 1.00 0.00 C ATOM 747 CD LYS A 50 8.162 13.720 0.315 1.00 0.00 C ATOM 748 CE LYS A 50 7.833 15.141 0.749 1.00 0.00 C ATOM 749 NZ LYS A 50 6.999 15.165 1.983 1.00 0.00 N ATOM 0 H LYS A 50 5.189 11.447 -2.040 1.00 0.00 H new ATOM 0 HA LYS A 50 6.018 13.613 -3.790 1.00 0.00 H new ATOM 0 HB2 LYS A 50 8.275 13.509 -2.326 1.00 0.00 H new ATOM 0 HB3 LYS A 50 7.023 14.705 -2.056 1.00 0.00 H new ATOM 0 HG2 LYS A 50 6.100 13.437 -0.211 1.00 0.00 H new ATOM 0 HG3 LYS A 50 7.124 12.061 -0.568 1.00 0.00 H new ATOM 0 HD2 LYS A 50 8.274 13.086 1.195 1.00 0.00 H new ATOM 0 HD3 LYS A 50 9.118 13.710 -0.208 1.00 0.00 H new ATOM 0 HE2 LYS A 50 8.758 15.690 0.925 1.00 0.00 H new ATOM 0 HE3 LYS A 50 7.306 15.654 -0.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 7.216 16.021 2.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 5.992 15.167 1.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.206 14.323 2.558 1.00 0.00 H new ATOM 763 N PRO A 51 7.992 12.114 -4.607 1.00 0.00 N ATOM 764 CA PRO A 51 8.805 11.130 -5.328 1.00 0.00 C ATOM 765 C PRO A 51 9.845 10.469 -4.430 1.00 0.00 C ATOM 766 O PRO A 51 10.067 9.260 -4.508 1.00 0.00 O ATOM 767 CB PRO A 51 9.488 11.963 -6.415 1.00 0.00 C ATOM 768 CG PRO A 51 9.526 13.347 -5.864 1.00 0.00 C ATOM 769 CD PRO A 51 8.285 13.494 -5.029 1.00 0.00 C ATOM 0 HA PRO A 51 8.203 10.309 -5.717 1.00 0.00 H new ATOM 0 HB2 PRO A 51 10.491 11.593 -6.625 1.00 0.00 H new ATOM 0 HB3 PRO A 51 8.931 11.925 -7.351 1.00 0.00 H new ATOM 0 HG2 PRO A 51 10.422 13.503 -5.263 1.00 0.00 H new ATOM 0 HG3 PRO A 51 9.547 14.086 -6.665 1.00 0.00 H new ATOM 0 HD2 PRO A 51 8.451 14.149 -4.174 1.00 0.00 H new ATOM 0 HD3 PRO A 51 7.463 13.922 -5.603 1.00 0.00 H new ATOM 777 N ASP A 52 10.479 11.268 -3.579 1.00 0.00 N ATOM 778 CA ASP A 52 11.495 10.759 -2.665 1.00 0.00 C ATOM 779 C ASP A 52 11.031 9.467 -2.001 1.00 0.00 C ATOM 780 O ASP A 52 11.815 8.537 -1.812 1.00 0.00 O ATOM 781 CB ASP A 52 11.823 11.806 -1.599 1.00 0.00 C ATOM 782 CG ASP A 52 12.717 11.257 -0.505 1.00 0.00 C ATOM 783 OD1 ASP A 52 12.326 10.259 0.136 1.00 0.00 O ATOM 784 OD2 ASP A 52 13.808 11.826 -0.288 1.00 0.00 O ATOM 0 H ASP A 52 10.307 12.271 -3.503 1.00 0.00 H new ATOM 0 HA ASP A 52 12.394 10.546 -3.243 1.00 0.00 H new ATOM 0 HB2 ASP A 52 12.312 12.659 -2.070 1.00 0.00 H new ATOM 0 HB3 ASP A 52 10.897 12.173 -1.157 1.00 0.00 H new ATOM 789 N SER A 53 9.750 9.416 -1.648 1.00 0.00 N ATOM 790 CA SER A 53 9.182 8.240 -1.000 1.00 0.00 C ATOM 791 C SER A 53 8.881 7.148 -2.022 1.00 0.00 C ATOM 792 O SER A 53 8.897 5.959 -1.702 1.00 0.00 O ATOM 793 CB SER A 53 7.905 8.614 -0.246 1.00 0.00 C ATOM 794 OG SER A 53 7.639 7.691 0.797 1.00 0.00 O ATOM 0 H SER A 53 9.086 10.176 -1.800 1.00 0.00 H new ATOM 0 HA SER A 53 9.916 7.857 -0.291 1.00 0.00 H new ATOM 0 HB2 SER A 53 8.004 9.617 0.169 1.00 0.00 H new ATOM 0 HB3 SER A 53 7.064 8.637 -0.939 1.00 0.00 H new ATOM 0 HG SER A 53 6.818 7.953 1.264 1.00 0.00 H new ATOM 800 N VAL A 54 8.607 7.561 -3.256 1.00 0.00 N ATOM 801 CA VAL A 54 8.304 6.620 -4.327 1.00 0.00 C ATOM 802 C VAL A 54 9.558 5.883 -4.784 1.00 0.00 C ATOM 803 O VAL A 54 9.504 4.708 -5.143 1.00 0.00 O ATOM 804 CB VAL A 54 7.671 7.332 -5.537 1.00 0.00 C ATOM 805 CG1 VAL A 54 8.080 6.648 -6.833 1.00 0.00 C ATOM 806 CG2 VAL A 54 6.157 7.371 -5.400 1.00 0.00 C ATOM 0 H VAL A 54 8.589 8.541 -3.538 1.00 0.00 H new ATOM 0 HA VAL A 54 7.591 5.901 -3.923 1.00 0.00 H new ATOM 0 HB VAL A 54 8.037 8.358 -5.565 1.00 0.00 H new ATOM 0 HG11 VAL A 54 7.623 7.165 -7.677 1.00 0.00 H new ATOM 0 HG12 VAL A 54 9.165 6.678 -6.933 1.00 0.00 H new ATOM 0 HG13 VAL A 54 7.745 5.611 -6.818 1.00 0.00 H new ATOM 0 HG21 VAL A 54 5.726 7.878 -6.264 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.770 6.353 -5.346 1.00 0.00 H new ATOM 0 HG23 VAL A 54 5.888 7.910 -4.492 1.00 0.00 H new ATOM 816 N ALA A 55 10.688 6.583 -4.766 1.00 0.00 N ATOM 817 CA ALA A 55 11.957 5.995 -5.176 1.00 0.00 C ATOM 818 C ALA A 55 12.451 4.984 -4.147 1.00 0.00 C ATOM 819 O ALA A 55 13.005 3.944 -4.502 1.00 0.00 O ATOM 820 CB ALA A 55 12.998 7.084 -5.390 1.00 0.00 C ATOM 0 H ALA A 55 10.750 7.558 -4.472 1.00 0.00 H new ATOM 0 HA ALA A 55 11.798 5.469 -6.117 1.00 0.00 H new ATOM 0 HB1 ALA A 55 13.941 6.631 -5.696 1.00 0.00 H new ATOM 0 HB2 ALA A 55 12.655 7.768 -6.167 1.00 0.00 H new ATOM 0 HB3 ALA A 55 13.145 7.635 -4.461 1.00 0.00 H new ATOM 826 N ALA A 56 12.247 5.296 -2.872 1.00 0.00 N ATOM 827 CA ALA A 56 12.670 4.413 -1.792 1.00 0.00 C ATOM 828 C ALA A 56 11.763 3.191 -1.695 1.00 0.00 C ATOM 829 O ALA A 56 12.230 2.077 -1.455 1.00 0.00 O ATOM 830 CB ALA A 56 12.687 5.167 -0.470 1.00 0.00 C ATOM 0 H ALA A 56 11.791 6.154 -2.561 1.00 0.00 H new ATOM 0 HA ALA A 56 13.680 4.067 -2.013 1.00 0.00 H new ATOM 0 HB1 ALA A 56 13.005 4.496 0.328 1.00 0.00 H new ATOM 0 HB2 ALA A 56 13.382 6.004 -0.538 1.00 0.00 H new ATOM 0 HB3 ALA A 56 11.687 5.542 -0.252 1.00 0.00 H new ATOM 836 N HIS A 57 10.465 3.407 -1.881 1.00 0.00 N ATOM 837 CA HIS A 57 9.492 2.322 -1.813 1.00 0.00 C ATOM 838 C HIS A 57 9.861 1.201 -2.780 1.00 0.00 C ATOM 839 O HIS A 57 9.634 0.024 -2.497 1.00 0.00 O ATOM 840 CB HIS A 57 8.091 2.845 -2.130 1.00 0.00 C ATOM 841 CG HIS A 57 7.177 1.803 -2.698 1.00 0.00 C ATOM 842 ND1 HIS A 57 6.728 0.720 -1.972 1.00 0.00 N ATOM 843 CD2 HIS A 57 6.626 1.683 -3.929 1.00 0.00 C ATOM 844 CE1 HIS A 57 5.942 -0.022 -2.732 1.00 0.00 C ATOM 845 NE2 HIS A 57 5.863 0.541 -3.924 1.00 0.00 N ATOM 0 H HIS A 57 10.062 4.323 -2.080 1.00 0.00 H new ATOM 0 HA HIS A 57 9.501 1.921 -0.799 1.00 0.00 H new ATOM 0 HB2 HIS A 57 7.648 3.248 -1.219 1.00 0.00 H new ATOM 0 HB3 HIS A 57 8.172 3.670 -2.837 1.00 0.00 H new ATOM 0 HD2 HIS A 57 6.761 2.359 -4.760 1.00 0.00 H new ATOM 0 HE1 HIS A 57 5.448 -0.934 -2.430 1.00 0.00 H new ATOM 0 HE2 HIS A 57 5.323 0.185 -4.713 1.00 0.00 H new ATOM 853 N ARG A 58 10.429 1.574 -3.922 1.00 0.00 N ATOM 854 CA ARG A 58 10.827 0.600 -4.932 1.00 0.00 C ATOM 855 C ARG A 58 12.053 -0.185 -4.476 1.00 0.00 C ATOM 856 O ARG A 58 12.322 -1.278 -4.974 1.00 0.00 O ATOM 857 CB ARG A 58 11.121 1.302 -6.259 1.00 0.00 C ATOM 858 CG ARG A 58 9.983 2.182 -6.749 1.00 0.00 C ATOM 859 CD ARG A 58 10.491 3.307 -7.637 1.00 0.00 C ATOM 860 NE ARG A 58 9.408 4.174 -8.095 1.00 0.00 N ATOM 861 CZ ARG A 58 9.474 4.911 -9.198 1.00 0.00 C ATOM 862 NH1 ARG A 58 10.564 4.886 -9.952 1.00 0.00 N ATOM 863 NH2 ARG A 58 8.447 5.675 -9.549 1.00 0.00 N ATOM 0 H ARG A 58 10.624 2.544 -4.171 1.00 0.00 H new ATOM 0 HA ARG A 58 10.002 -0.098 -5.073 1.00 0.00 H new ATOM 0 HB2 ARG A 58 12.018 1.912 -6.147 1.00 0.00 H new ATOM 0 HB3 ARG A 58 11.340 0.550 -7.017 1.00 0.00 H new ATOM 0 HG2 ARG A 58 9.265 1.576 -7.302 1.00 0.00 H new ATOM 0 HG3 ARG A 58 9.453 2.603 -5.894 1.00 0.00 H new ATOM 0 HD2 ARG A 58 11.223 3.900 -7.088 1.00 0.00 H new ATOM 0 HD3 ARG A 58 11.006 2.884 -8.499 1.00 0.00 H new ATOM 0 HE ARG A 58 8.555 4.216 -7.537 1.00 0.00 H new ATOM 0 HH11 ARG A 58 11.355 4.300 -9.686 1.00 0.00 H new ATOM 0 HH12 ARG A 58 10.612 5.453 -10.798 1.00 0.00 H new ATOM 0 HH21 ARG A 58 7.606 5.696 -8.972 1.00 0.00 H new ATOM 0 HH22 ARG A 58 8.498 6.241 -10.396 1.00 0.00 H new ATOM 877 N SER A 59 12.793 0.381 -3.528 1.00 0.00 N ATOM 878 CA SER A 59 13.993 -0.264 -3.008 1.00 0.00 C ATOM 879 C SER A 59 13.667 -1.112 -1.783 1.00 0.00 C ATOM 880 O SER A 59 14.520 -1.836 -1.268 1.00 0.00 O ATOM 881 CB SER A 59 15.047 0.785 -2.650 1.00 0.00 C ATOM 882 OG SER A 59 16.299 0.179 -2.381 1.00 0.00 O ATOM 0 H SER A 59 12.583 1.285 -3.104 1.00 0.00 H new ATOM 0 HA SER A 59 14.390 -0.917 -3.785 1.00 0.00 H new ATOM 0 HB2 SER A 59 15.152 1.495 -3.471 1.00 0.00 H new ATOM 0 HB3 SER A 59 14.719 1.352 -1.779 1.00 0.00 H new ATOM 0 HG SER A 59 16.157 -0.678 -1.928 1.00 0.00 H new ATOM 888 N LYS A 60 12.425 -1.018 -1.319 1.00 0.00 N ATOM 889 CA LYS A 60 11.982 -1.776 -0.155 1.00 0.00 C ATOM 890 C LYS A 60 10.856 -2.736 -0.527 1.00 0.00 C ATOM 891 O LYS A 60 10.654 -3.755 0.133 1.00 0.00 O ATOM 892 CB LYS A 60 11.513 -0.826 0.949 1.00 0.00 C ATOM 893 CG LYS A 60 12.651 -0.201 1.738 1.00 0.00 C ATOM 894 CD LYS A 60 12.231 0.123 3.162 1.00 0.00 C ATOM 895 CE LYS A 60 12.246 -1.116 4.043 1.00 0.00 C ATOM 896 NZ LYS A 60 11.347 -0.970 5.221 1.00 0.00 N ATOM 0 H LYS A 60 11.707 -0.423 -1.732 1.00 0.00 H new ATOM 0 HA LYS A 60 12.827 -2.360 0.211 1.00 0.00 H new ATOM 0 HB2 LYS A 60 10.913 -0.033 0.503 1.00 0.00 H new ATOM 0 HB3 LYS A 60 10.863 -1.371 1.634 1.00 0.00 H new ATOM 0 HG2 LYS A 60 13.501 -0.883 1.755 1.00 0.00 H new ATOM 0 HG3 LYS A 60 12.983 0.710 1.240 1.00 0.00 H new ATOM 0 HD2 LYS A 60 12.902 0.875 3.578 1.00 0.00 H new ATOM 0 HD3 LYS A 60 11.231 0.556 3.158 1.00 0.00 H new ATOM 0 HE2 LYS A 60 11.939 -1.982 3.457 1.00 0.00 H new ATOM 0 HE3 LYS A 60 13.264 -1.307 4.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 11.385 -1.835 5.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 11.655 -0.159 5.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 10.372 -0.813 4.896 1.00 0.00 H new ATOM 910 N SER A 61 10.128 -2.404 -1.588 1.00 0.00 N ATOM 911 CA SER A 61 9.021 -3.235 -2.045 1.00 0.00 C ATOM 912 C SER A 61 9.304 -3.801 -3.434 1.00 0.00 C ATOM 913 O SER A 61 8.860 -4.898 -3.773 1.00 0.00 O ATOM 914 CB SER A 61 7.722 -2.427 -2.067 1.00 0.00 C ATOM 915 OG SER A 61 7.119 -2.396 -0.786 1.00 0.00 O ATOM 0 H SER A 61 10.285 -1.565 -2.147 1.00 0.00 H new ATOM 0 HA SER A 61 8.912 -4.065 -1.348 1.00 0.00 H new ATOM 0 HB2 SER A 61 7.928 -1.410 -2.400 1.00 0.00 H new ATOM 0 HB3 SER A 61 7.030 -2.864 -2.787 1.00 0.00 H new ATOM 0 HG SER A 61 6.769 -1.498 -0.611 1.00 0.00 H new ATOM 921 N HIS A 62 10.048 -3.043 -4.234 1.00 0.00 N ATOM 922 CA HIS A 62 10.392 -3.468 -5.586 1.00 0.00 C ATOM 923 C HIS A 62 11.903 -3.617 -5.741 1.00 0.00 C ATOM 924 O HIS A 62 12.468 -3.385 -6.810 1.00 0.00 O ATOM 925 CB HIS A 62 9.859 -2.466 -6.610 1.00 0.00 C ATOM 926 CG HIS A 62 8.367 -2.334 -6.599 1.00 0.00 C ATOM 927 ND1 HIS A 62 7.519 -3.356 -6.971 1.00 0.00 N ATOM 928 CD2 HIS A 62 7.573 -1.294 -6.257 1.00 0.00 C ATOM 929 CE1 HIS A 62 6.267 -2.949 -6.859 1.00 0.00 C ATOM 930 NE2 HIS A 62 6.272 -1.701 -6.427 1.00 0.00 N ATOM 0 H HIS A 62 10.424 -2.132 -3.969 1.00 0.00 H new ATOM 0 HA HIS A 62 9.929 -4.438 -5.764 1.00 0.00 H new ATOM 0 HB2 HIS A 62 10.303 -1.490 -6.416 1.00 0.00 H new ATOM 0 HB3 HIS A 62 10.181 -2.771 -7.606 1.00 0.00 H new ATOM 0 HD2 HIS A 62 7.901 -0.324 -5.914 1.00 0.00 H new ATOM 0 HE1 HIS A 62 5.389 -3.537 -7.083 1.00 0.00 H new ATOM 0 HE2 HIS A 62 5.445 -1.132 -6.249 1.00 0.00 H new ATOM 938 N PRO A 63 12.575 -4.011 -4.649 1.00 0.00 N ATOM 939 CA PRO A 63 14.028 -4.198 -4.638 1.00 0.00 C ATOM 940 C PRO A 63 14.463 -5.406 -5.461 1.00 0.00 C ATOM 941 O PRO A 63 15.638 -5.550 -5.796 1.00 0.00 O ATOM 942 CB PRO A 63 14.347 -4.418 -3.157 1.00 0.00 C ATOM 943 CG PRO A 63 13.085 -4.953 -2.573 1.00 0.00 C ATOM 944 CD PRO A 63 11.966 -4.304 -3.340 1.00 0.00 C ATOM 0 HA PRO A 63 14.551 -3.350 -5.079 1.00 0.00 H new ATOM 0 HB2 PRO A 63 15.171 -5.120 -3.030 1.00 0.00 H new ATOM 0 HB3 PRO A 63 14.644 -3.487 -2.673 1.00 0.00 H new ATOM 0 HG2 PRO A 63 13.042 -6.038 -2.664 1.00 0.00 H new ATOM 0 HG3 PRO A 63 13.017 -4.719 -1.511 1.00 0.00 H new ATOM 0 HD2 PRO A 63 11.107 -4.968 -3.436 1.00 0.00 H new ATOM 0 HD3 PRO A 63 11.615 -3.397 -2.848 1.00 0.00 H new ATOM 952 N ALA A 64 13.507 -6.272 -5.783 1.00 0.00 N ATOM 953 CA ALA A 64 13.792 -7.466 -6.569 1.00 0.00 C ATOM 954 C ALA A 64 13.566 -7.211 -8.055 1.00 0.00 C ATOM 955 O ALA A 64 14.000 -7.993 -8.903 1.00 0.00 O ATOM 956 CB ALA A 64 12.932 -8.628 -6.094 1.00 0.00 C ATOM 0 H ALA A 64 12.529 -6.169 -5.512 1.00 0.00 H new ATOM 0 HA ALA A 64 14.842 -7.723 -6.427 1.00 0.00 H new ATOM 0 HB1 ALA A 64 13.155 -9.513 -6.690 1.00 0.00 H new ATOM 0 HB2 ALA A 64 13.145 -8.833 -5.045 1.00 0.00 H new ATOM 0 HB3 ALA A 64 11.879 -8.371 -6.207 1.00 0.00 H new