USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 454 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 Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl -115:sc= -1.61 (180deg=-6.14!) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -3.33! K(o=-3.3!,f=-0.15) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= -0.163 X(o=-0.16,f=0.33) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HD1:sc= -2.69! C(o=-2.7!,f=-4!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 159:sc= -0.0301 (180deg=-0.279) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= -8.22! C(o=-8.2!,f=-23!) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 109:sc= 1.78 USER MOD Single : A 57 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 5.904 5.418 3.894 1.00 0.00 N ATOM 67 CA LEU A 8 4.555 5.450 3.339 1.00 0.00 C ATOM 68 C LEU A 8 3.632 4.500 4.096 1.00 0.00 C ATOM 69 O LEU A 8 4.070 3.472 4.612 1.00 0.00 O ATOM 70 CB LEU A 8 4.583 5.079 1.856 1.00 0.00 C ATOM 71 CG LEU A 8 3.304 4.455 1.296 1.00 0.00 C ATOM 72 CD1 LEU A 8 2.153 5.446 1.363 1.00 0.00 C ATOM 73 CD2 LEU A 8 3.522 3.984 -0.135 1.00 0.00 C ATOM 0 HA LEU A 8 4.169 6.464 3.446 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.807 5.978 1.281 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.405 4.383 1.692 1.00 0.00 H new ATOM 0 HG LEU A 8 3.047 3.590 1.907 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.251 4.984 0.960 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.981 5.734 2.400 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.400 6.331 0.777 1.00 0.00 H new ATOM 0 HD21 LEU A 8 2.601 3.543 -0.517 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.804 4.833 -0.758 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.317 3.239 -0.156 1.00 0.00 H new ATOM 85 N LYS A 9 2.352 4.850 4.156 1.00 0.00 N ATOM 86 CA LYS A 9 1.365 4.028 4.845 1.00 0.00 C ATOM 87 C LYS A 9 0.158 3.761 3.951 1.00 0.00 C ATOM 88 O LYS A 9 -0.421 4.686 3.383 1.00 0.00 O ATOM 89 CB LYS A 9 0.914 4.712 6.137 1.00 0.00 C ATOM 90 CG LYS A 9 1.885 4.534 7.291 1.00 0.00 C ATOM 91 CD LYS A 9 1.563 3.291 8.104 1.00 0.00 C ATOM 92 CE LYS A 9 2.814 2.696 8.732 1.00 0.00 C ATOM 93 NZ LYS A 9 3.119 3.312 10.053 1.00 0.00 N ATOM 0 H LYS A 9 1.974 5.699 3.735 1.00 0.00 H new ATOM 0 HA LYS A 9 1.832 3.074 5.089 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.780 5.777 5.947 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.059 4.316 6.427 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.902 4.464 6.905 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.849 5.412 7.937 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.846 3.542 8.886 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.088 2.548 7.463 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.683 1.621 8.854 1.00 0.00 H new ATOM 0 HE3 LYS A 9 3.661 2.839 8.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.978 2.879 10.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.270 4.334 9.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.322 3.153 10.702 1.00 0.00 H new ATOM 107 N MET A 10 -0.215 2.491 3.832 1.00 0.00 N ATOM 108 CA MET A 10 -1.355 2.104 3.009 1.00 0.00 C ATOM 109 C MET A 10 -2.276 1.154 3.768 1.00 0.00 C ATOM 110 O MET A 10 -1.918 0.644 4.829 1.00 0.00 O ATOM 111 CB MET A 10 -0.875 1.443 1.715 1.00 0.00 C ATOM 112 CG MET A 10 -0.354 2.432 0.685 1.00 0.00 C ATOM 113 SD MET A 10 -0.383 1.768 -0.992 1.00 0.00 S ATOM 114 CE MET A 10 -1.723 2.717 -1.707 1.00 0.00 C ATOM 0 H MET A 10 0.255 1.713 4.295 1.00 0.00 H new ATOM 0 HA MET A 10 -1.916 3.005 2.762 1.00 0.00 H new ATOM 0 HB2 MET A 10 -0.087 0.729 1.952 1.00 0.00 H new ATOM 0 HB3 MET A 10 -1.698 0.876 1.279 1.00 0.00 H new ATOM 0 HG2 MET A 10 -0.955 3.340 0.722 1.00 0.00 H new ATOM 0 HG3 MET A 10 0.667 2.715 0.942 1.00 0.00 H new ATOM 0 HE1 MET A 10 -2.547 2.050 -1.961 1.00 0.00 H new ATOM 0 HE2 MET A 10 -2.067 3.460 -0.988 1.00 0.00 H new ATOM 0 HE3 MET A 10 -1.372 3.220 -2.608 1.00 0.00 H new ATOM 124 N GLN A 11 -3.462 0.921 3.216 1.00 0.00 N ATOM 125 CA GLN A 11 -4.434 0.032 3.843 1.00 0.00 C ATOM 126 C GLN A 11 -4.837 -1.091 2.893 1.00 0.00 C ATOM 127 O GLN A 11 -4.826 -0.920 1.674 1.00 0.00 O ATOM 128 CB GLN A 11 -5.672 0.820 4.275 1.00 0.00 C ATOM 129 CG GLN A 11 -6.332 1.587 3.140 1.00 0.00 C ATOM 130 CD GLN A 11 -7.486 2.449 3.612 1.00 0.00 C ATOM 131 OE1 GLN A 11 -7.286 3.559 4.106 1.00 0.00 O ATOM 132 NE2 GLN A 11 -8.704 1.941 3.461 1.00 0.00 N ATOM 0 H GLN A 11 -3.773 1.335 2.337 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.969 -0.412 4.723 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -6.398 0.132 4.707 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -5.390 1.521 5.061 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.589 2.217 2.652 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.693 0.882 2.391 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -8.823 1.017 3.046 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -9.520 2.475 3.760 1.00 0.00 H new ATOM 141 N VAL A 12 -5.192 -2.240 3.459 1.00 0.00 N ATOM 142 CA VAL A 12 -5.599 -3.391 2.663 1.00 0.00 C ATOM 143 C VAL A 12 -7.103 -3.384 2.415 1.00 0.00 C ATOM 144 O VAL A 12 -7.891 -3.102 3.319 1.00 0.00 O ATOM 145 CB VAL A 12 -5.209 -4.714 3.349 1.00 0.00 C ATOM 146 CG1 VAL A 12 -5.644 -5.902 2.504 1.00 0.00 C ATOM 147 CG2 VAL A 12 -3.711 -4.756 3.611 1.00 0.00 C ATOM 0 H VAL A 12 -5.206 -2.398 4.467 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.076 -3.317 1.709 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.725 -4.772 4.308 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.360 -6.828 3.004 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.726 -5.878 2.372 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.158 -5.853 1.529 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.453 -5.697 4.096 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.174 -4.675 2.666 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.432 -3.925 4.259 1.00 0.00 H new ATOM 157 N LEU A 13 -7.496 -3.696 1.186 1.00 0.00 N ATOM 158 CA LEU A 13 -8.908 -3.727 0.818 1.00 0.00 C ATOM 159 C LEU A 13 -9.399 -5.162 0.661 1.00 0.00 C ATOM 160 O LEU A 13 -10.578 -5.452 0.866 1.00 0.00 O ATOM 161 CB LEU A 13 -9.133 -2.954 -0.482 1.00 0.00 C ATOM 162 CG LEU A 13 -9.477 -1.471 -0.331 1.00 0.00 C ATOM 163 CD1 LEU A 13 -10.862 -1.304 0.272 1.00 0.00 C ATOM 164 CD2 LEU A 13 -8.432 -0.766 0.522 1.00 0.00 C ATOM 0 H LEU A 13 -6.857 -3.931 0.426 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.477 -3.254 1.618 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -8.233 -3.037 -1.091 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -9.938 -3.439 -1.035 1.00 0.00 H new ATOM 0 HG LEU A 13 -9.477 -1.014 -1.321 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -11.090 -0.243 0.372 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -11.601 -1.774 -0.377 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -10.890 -1.775 1.254 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.692 0.288 0.619 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.400 -1.224 1.510 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.455 -0.856 0.048 1.00 0.00 H new ATOM 176 N TYR A 14 -8.487 -6.058 0.298 1.00 0.00 N ATOM 177 CA TYR A 14 -8.827 -7.463 0.113 1.00 0.00 C ATOM 178 C TYR A 14 -7.827 -8.365 0.832 1.00 0.00 C ATOM 179 O TYR A 14 -6.680 -7.982 1.055 1.00 0.00 O ATOM 180 CB TYR A 14 -8.863 -7.809 -1.376 1.00 0.00 C ATOM 181 CG TYR A 14 -9.455 -6.717 -2.238 1.00 0.00 C ATOM 182 CD1 TYR A 14 -8.847 -5.470 -2.327 1.00 0.00 C ATOM 183 CD2 TYR A 14 -10.621 -6.929 -2.961 1.00 0.00 C ATOM 184 CE1 TYR A 14 -9.384 -4.468 -3.112 1.00 0.00 C ATOM 185 CE2 TYR A 14 -11.164 -5.934 -3.750 1.00 0.00 C ATOM 186 CZ TYR A 14 -10.542 -4.705 -3.822 1.00 0.00 C ATOM 187 OH TYR A 14 -11.081 -3.710 -4.606 1.00 0.00 O ATOM 0 H TYR A 14 -7.507 -5.835 0.126 1.00 0.00 H new ATOM 0 HA TYR A 14 -9.815 -7.631 0.542 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -7.849 -8.019 -1.716 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -9.441 -8.723 -1.514 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -7.939 -5.281 -1.773 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -11.112 -7.889 -2.905 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -8.900 -3.504 -3.169 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -12.071 -6.117 -4.308 1.00 0.00 H new ATOM 0 HH TYR A 14 -11.895 -4.040 -5.040 1.00 0.00 H new ATOM 197 N GLU A 15 -8.274 -9.564 1.191 1.00 0.00 N ATOM 198 CA GLU A 15 -7.419 -10.520 1.885 1.00 0.00 C ATOM 199 C GLU A 15 -6.632 -11.368 0.889 1.00 0.00 C ATOM 200 O GLU A 15 -7.211 -12.045 0.040 1.00 0.00 O ATOM 201 CB GLU A 15 -8.258 -11.424 2.790 1.00 0.00 C ATOM 202 CG GLU A 15 -7.449 -12.505 3.489 1.00 0.00 C ATOM 203 CD GLU A 15 -8.296 -13.694 3.899 1.00 0.00 C ATOM 204 OE1 GLU A 15 -8.852 -13.669 5.017 1.00 0.00 O ATOM 205 OE2 GLU A 15 -8.402 -14.649 3.102 1.00 0.00 O ATOM 0 H GLU A 15 -9.222 -9.896 1.013 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.712 -9.960 2.497 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -8.755 -10.811 3.542 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -9.040 -11.895 2.195 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -6.652 -12.843 2.827 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -6.971 -12.082 4.373 1.00 0.00 H new ATOM 212 N PHE A 16 -5.309 -11.325 1.001 1.00 0.00 N ATOM 213 CA PHE A 16 -4.441 -12.088 0.111 1.00 0.00 C ATOM 214 C PHE A 16 -3.704 -13.183 0.876 1.00 0.00 C ATOM 215 O PHE A 16 -2.687 -12.926 1.521 1.00 0.00 O ATOM 216 CB PHE A 16 -3.433 -11.160 -0.572 1.00 0.00 C ATOM 217 CG PHE A 16 -2.374 -11.891 -1.345 1.00 0.00 C ATOM 218 CD1 PHE A 16 -2.717 -12.729 -2.394 1.00 0.00 C ATOM 219 CD2 PHE A 16 -1.034 -11.740 -1.023 1.00 0.00 C ATOM 220 CE1 PHE A 16 -1.743 -13.404 -3.106 1.00 0.00 C ATOM 221 CE2 PHE A 16 -0.057 -12.412 -1.733 1.00 0.00 C ATOM 222 CZ PHE A 16 -0.412 -13.244 -2.776 1.00 0.00 C ATOM 0 H PHE A 16 -4.814 -10.770 1.699 1.00 0.00 H new ATOM 0 HA PHE A 16 -5.065 -12.558 -0.649 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -3.967 -10.490 -1.246 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.955 -10.537 0.184 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -3.756 -12.856 -2.658 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -0.750 -11.090 -0.208 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -2.023 -14.056 -3.920 1.00 0.00 H new ATOM 0 HE2 PHE A 16 0.983 -12.286 -1.472 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.350 -13.769 -3.333 1.00 0.00 H new ATOM 232 N GLU A 17 -4.224 -14.403 0.800 1.00 0.00 N ATOM 233 CA GLU A 17 -3.616 -15.537 1.486 1.00 0.00 C ATOM 234 C GLU A 17 -2.268 -15.890 0.865 1.00 0.00 C ATOM 235 O GLU A 17 -2.197 -16.656 -0.096 1.00 0.00 O ATOM 236 CB GLU A 17 -4.547 -16.751 1.437 1.00 0.00 C ATOM 237 CG GLU A 17 -4.169 -17.848 2.417 1.00 0.00 C ATOM 238 CD GLU A 17 -5.185 -18.973 2.453 1.00 0.00 C ATOM 239 OE1 GLU A 17 -5.252 -19.743 1.472 1.00 0.00 O ATOM 240 OE2 GLU A 17 -5.912 -19.084 3.462 1.00 0.00 O ATOM 0 H GLU A 17 -5.065 -14.632 0.270 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.454 -15.255 2.526 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.566 -16.425 1.645 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.543 -17.161 0.427 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.194 -18.253 2.145 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.070 -17.421 3.415 1.00 0.00 H new ATOM 247 N ALA A 18 -1.201 -15.326 1.421 1.00 0.00 N ATOM 248 CA ALA A 18 0.145 -15.581 0.923 1.00 0.00 C ATOM 249 C ALA A 18 0.386 -17.075 0.736 1.00 0.00 C ATOM 250 O ALA A 18 0.016 -17.885 1.586 1.00 0.00 O ATOM 251 CB ALA A 18 1.179 -14.992 1.871 1.00 0.00 C ATOM 0 H ALA A 18 -1.243 -14.689 2.217 1.00 0.00 H new ATOM 0 HA ALA A 18 0.244 -15.099 -0.049 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.180 -15.190 1.487 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.028 -13.916 1.951 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.072 -15.448 2.855 1.00 0.00 H new ATOM 257 N ARG A 19 1.008 -17.434 -0.383 1.00 0.00 N ATOM 258 CA ARG A 19 1.297 -18.831 -0.682 1.00 0.00 C ATOM 259 C ARG A 19 2.801 -19.084 -0.697 1.00 0.00 C ATOM 260 O ARG A 19 3.262 -20.170 -0.349 1.00 0.00 O ATOM 261 CB ARG A 19 0.689 -19.222 -2.031 1.00 0.00 C ATOM 262 CG ARG A 19 -0.722 -18.697 -2.238 1.00 0.00 C ATOM 263 CD ARG A 19 -1.064 -18.587 -3.716 1.00 0.00 C ATOM 264 NE ARG A 19 -2.498 -18.716 -3.957 1.00 0.00 N ATOM 265 CZ ARG A 19 -3.080 -18.408 -5.111 1.00 0.00 C ATOM 266 NH1 ARG A 19 -2.354 -17.955 -6.123 1.00 0.00 N ATOM 267 NH2 ARG A 19 -4.391 -18.553 -5.253 1.00 0.00 N ATOM 0 H ARG A 19 1.321 -16.776 -1.097 1.00 0.00 H new ATOM 0 HA ARG A 19 0.851 -19.444 0.101 1.00 0.00 H new ATOM 0 HB2 ARG A 19 1.328 -18.847 -2.830 1.00 0.00 H new ATOM 0 HB3 ARG A 19 0.679 -20.309 -2.114 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.434 -19.360 -1.747 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.820 -17.719 -1.767 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -0.717 -17.627 -4.098 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.532 -19.361 -4.270 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.085 -19.061 -3.198 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.346 -17.842 -6.017 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.803 -17.719 -7.008 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.953 -18.901 -4.476 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.837 -18.316 -6.139 1.00 0.00 H new ATOM 281 N ASN A 20 3.562 -18.073 -1.105 1.00 0.00 N ATOM 282 CA ASN A 20 5.015 -18.187 -1.167 1.00 0.00 C ATOM 283 C ASN A 20 5.642 -17.888 0.191 1.00 0.00 C ATOM 284 O ASN A 20 5.087 -17.158 1.012 1.00 0.00 O ATOM 285 CB ASN A 20 5.577 -17.232 -2.222 1.00 0.00 C ATOM 286 CG ASN A 20 4.738 -17.206 -3.485 1.00 0.00 C ATOM 287 OD1 ASN A 20 5.057 -17.873 -4.469 1.00 0.00 O ATOM 288 ND2 ASN A 20 3.658 -16.434 -3.461 1.00 0.00 N ATOM 0 H ASN A 20 3.197 -17.167 -1.397 1.00 0.00 H new ATOM 0 HA ASN A 20 5.263 -19.211 -1.444 1.00 0.00 H new ATOM 0 HB2 ASN A 20 5.632 -16.226 -1.805 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.595 -17.530 -2.472 1.00 0.00 H new ATOM 0 HD21 ASN A 20 3.054 -16.377 -4.281 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.432 -15.898 -2.623 1.00 0.00 H new ATOM 295 N PRO A 21 6.828 -18.466 0.435 1.00 0.00 N ATOM 296 CA PRO A 21 7.558 -18.276 1.692 1.00 0.00 C ATOM 297 C PRO A 21 8.107 -16.861 1.835 1.00 0.00 C ATOM 298 O PRO A 21 8.537 -16.458 2.916 1.00 0.00 O ATOM 299 CB PRO A 21 8.703 -19.287 1.594 1.00 0.00 C ATOM 300 CG PRO A 21 8.906 -19.488 0.132 1.00 0.00 C ATOM 301 CD PRO A 21 7.548 -19.349 -0.498 1.00 0.00 C ATOM 0 HA PRO A 21 6.917 -18.421 2.562 1.00 0.00 H new ATOM 0 HB2 PRO A 21 9.607 -18.909 2.071 1.00 0.00 H new ATOM 0 HB3 PRO A 21 8.448 -20.223 2.091 1.00 0.00 H new ATOM 0 HG2 PRO A 21 9.600 -18.750 -0.271 1.00 0.00 H new ATOM 0 HG3 PRO A 21 9.332 -20.471 -0.071 1.00 0.00 H new ATOM 0 HD2 PRO A 21 7.610 -18.914 -1.496 1.00 0.00 H new ATOM 0 HD3 PRO A 21 7.052 -20.314 -0.601 1.00 0.00 H new ATOM 309 N ARG A 22 8.091 -16.111 0.738 1.00 0.00 N ATOM 310 CA ARG A 22 8.589 -14.740 0.742 1.00 0.00 C ATOM 311 C ARG A 22 7.434 -13.743 0.780 1.00 0.00 C ATOM 312 O ARG A 22 7.649 -12.531 0.768 1.00 0.00 O ATOM 313 CB ARG A 22 9.455 -14.487 -0.493 1.00 0.00 C ATOM 314 CG ARG A 22 8.686 -14.557 -1.802 1.00 0.00 C ATOM 315 CD ARG A 22 9.478 -13.946 -2.948 1.00 0.00 C ATOM 316 NE ARG A 22 8.793 -14.097 -4.229 1.00 0.00 N ATOM 317 CZ ARG A 22 8.688 -15.253 -4.874 1.00 0.00 C ATOM 318 NH1 ARG A 22 9.221 -16.354 -4.361 1.00 0.00 N ATOM 319 NH2 ARG A 22 8.049 -15.310 -6.036 1.00 0.00 N ATOM 0 H ARG A 22 7.739 -16.429 -0.165 1.00 0.00 H new ATOM 0 HA ARG A 22 9.195 -14.602 1.637 1.00 0.00 H new ATOM 0 HB2 ARG A 22 9.918 -13.504 -0.406 1.00 0.00 H new ATOM 0 HB3 ARG A 22 10.262 -15.219 -0.516 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.453 -15.596 -2.033 1.00 0.00 H new ATOM 0 HG3 ARG A 22 7.736 -14.034 -1.695 1.00 0.00 H new ATOM 0 HD2 ARG A 22 9.645 -12.887 -2.749 1.00 0.00 H new ATOM 0 HD3 ARG A 22 10.459 -14.419 -3.003 1.00 0.00 H new ATOM 0 HE ARG A 22 8.372 -13.269 -4.651 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.713 -16.314 -3.469 1.00 0.00 H new ATOM 0 HH12 ARG A 22 9.139 -17.240 -4.859 1.00 0.00 H new ATOM 0 HH21 ARG A 22 7.638 -14.465 -6.434 1.00 0.00 H new ATOM 0 HH22 ARG A 22 7.969 -16.198 -6.531 1.00 0.00 H new ATOM 333 N GLU A 23 6.211 -14.262 0.825 1.00 0.00 N ATOM 334 CA GLU A 23 5.024 -13.416 0.864 1.00 0.00 C ATOM 335 C GLU A 23 4.440 -13.363 2.272 1.00 0.00 C ATOM 336 O GLU A 23 4.662 -14.263 3.084 1.00 0.00 O ATOM 337 CB GLU A 23 3.971 -13.933 -0.118 1.00 0.00 C ATOM 338 CG GLU A 23 4.106 -13.353 -1.516 1.00 0.00 C ATOM 339 CD GLU A 23 2.959 -13.750 -2.426 1.00 0.00 C ATOM 340 OE1 GLU A 23 1.951 -14.279 -1.912 1.00 0.00 O ATOM 341 OE2 GLU A 23 3.069 -13.531 -3.650 1.00 0.00 O ATOM 0 H GLU A 23 6.016 -15.263 0.835 1.00 0.00 H new ATOM 0 HA GLU A 23 5.318 -12.407 0.573 1.00 0.00 H new ATOM 0 HB2 GLU A 23 4.043 -15.019 -0.176 1.00 0.00 H new ATOM 0 HB3 GLU A 23 2.979 -13.699 0.269 1.00 0.00 H new ATOM 0 HG2 GLU A 23 4.154 -12.266 -1.451 1.00 0.00 H new ATOM 0 HG3 GLU A 23 5.046 -13.688 -1.955 1.00 0.00 H new ATOM 348 N LEU A 24 3.691 -12.303 2.556 1.00 0.00 N ATOM 349 CA LEU A 24 3.074 -12.130 3.867 1.00 0.00 C ATOM 350 C LEU A 24 1.553 -12.110 3.754 1.00 0.00 C ATOM 351 O LEU A 24 0.996 -11.526 2.824 1.00 0.00 O ATOM 352 CB LEU A 24 3.566 -10.837 4.518 1.00 0.00 C ATOM 353 CG LEU A 24 2.803 -10.378 5.761 1.00 0.00 C ATOM 354 CD1 LEU A 24 3.394 -11.009 7.013 1.00 0.00 C ATOM 355 CD2 LEU A 24 2.820 -8.861 5.868 1.00 0.00 C ATOM 0 H LEU A 24 3.496 -11.550 1.896 1.00 0.00 H new ATOM 0 HA LEU A 24 3.362 -12.976 4.491 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.614 -10.965 4.787 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.523 -10.041 3.775 1.00 0.00 H new ATOM 0 HG LEU A 24 1.767 -10.704 5.668 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.838 -10.671 7.888 1.00 0.00 H new ATOM 0 HD12 LEU A 24 3.329 -12.095 6.939 1.00 0.00 H new ATOM 0 HD13 LEU A 24 4.439 -10.714 7.111 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.272 -8.553 6.759 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.851 -8.513 5.937 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.349 -8.429 4.985 1.00 0.00 H new ATOM 367 N THR A 25 0.885 -12.749 4.709 1.00 0.00 N ATOM 368 CA THR A 25 -0.571 -12.804 4.718 1.00 0.00 C ATOM 369 C THR A 25 -1.165 -11.532 5.313 1.00 0.00 C ATOM 370 O THR A 25 -0.742 -11.076 6.375 1.00 0.00 O ATOM 371 CB THR A 25 -1.083 -14.018 5.515 1.00 0.00 C ATOM 372 OG1 THR A 25 -0.399 -15.204 5.095 1.00 0.00 O ATOM 373 CG2 THR A 25 -2.582 -14.197 5.326 1.00 0.00 C ATOM 0 H THR A 25 1.330 -13.236 5.487 1.00 0.00 H new ATOM 0 HA THR A 25 -0.890 -12.900 3.680 1.00 0.00 H new ATOM 0 HB THR A 25 -0.885 -13.840 6.572 1.00 0.00 H new ATOM 0 HG1 THR A 25 -0.729 -15.971 5.608 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.920 -15.061 5.899 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.102 -13.304 5.674 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.799 -14.354 4.270 1.00 0.00 H new ATOM 381 N VAL A 26 -2.149 -10.964 4.622 1.00 0.00 N ATOM 382 CA VAL A 26 -2.802 -9.745 5.084 1.00 0.00 C ATOM 383 C VAL A 26 -4.319 -9.862 4.979 1.00 0.00 C ATOM 384 O VAL A 26 -4.839 -10.689 4.230 1.00 0.00 O ATOM 385 CB VAL A 26 -2.336 -8.518 4.278 1.00 0.00 C ATOM 386 CG1 VAL A 26 -0.817 -8.449 4.244 1.00 0.00 C ATOM 387 CG2 VAL A 26 -2.908 -8.557 2.870 1.00 0.00 C ATOM 0 H VAL A 26 -2.511 -11.329 3.741 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.521 -9.612 6.129 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.706 -7.619 4.770 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.505 -7.576 3.670 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.433 -8.371 5.261 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.422 -9.351 3.776 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.568 -7.683 2.315 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.569 -9.462 2.365 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.997 -8.555 2.919 1.00 0.00 H new ATOM 397 N VAL A 27 -5.025 -9.026 5.734 1.00 0.00 N ATOM 398 CA VAL A 27 -6.483 -9.034 5.725 1.00 0.00 C ATOM 399 C VAL A 27 -7.037 -7.658 5.373 1.00 0.00 C ATOM 400 O VAL A 27 -6.340 -6.650 5.485 1.00 0.00 O ATOM 401 CB VAL A 27 -7.050 -9.470 7.089 1.00 0.00 C ATOM 402 CG1 VAL A 27 -6.573 -10.870 7.442 1.00 0.00 C ATOM 403 CG2 VAL A 27 -6.659 -8.475 8.171 1.00 0.00 C ATOM 0 H VAL A 27 -4.611 -8.335 6.359 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.792 -9.752 4.965 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.138 -9.489 7.022 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.983 -11.161 8.409 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.909 -11.572 6.679 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.484 -10.882 7.492 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.068 -8.799 9.128 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -5.573 -8.421 8.240 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.056 -7.491 7.921 1.00 0.00 H new ATOM 413 N GLN A 28 -8.296 -7.625 4.946 1.00 0.00 N ATOM 414 CA GLN A 28 -8.944 -6.371 4.577 1.00 0.00 C ATOM 415 C GLN A 28 -8.997 -5.416 5.765 1.00 0.00 C ATOM 416 O GLN A 28 -8.883 -5.834 6.916 1.00 0.00 O ATOM 417 CB GLN A 28 -10.358 -6.638 4.058 1.00 0.00 C ATOM 418 CG GLN A 28 -11.165 -5.373 3.817 1.00 0.00 C ATOM 419 CD GLN A 28 -12.559 -5.661 3.295 1.00 0.00 C ATOM 420 OE1 GLN A 28 -12.904 -5.290 2.173 1.00 0.00 O ATOM 421 NE2 GLN A 28 -13.370 -6.326 4.109 1.00 0.00 N ATOM 0 H GLN A 28 -8.887 -8.451 4.847 1.00 0.00 H new ATOM 0 HA GLN A 28 -8.356 -5.905 3.786 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -10.294 -7.202 3.127 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -10.887 -7.266 4.775 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -11.239 -4.811 4.748 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -10.637 -4.740 3.103 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -13.043 -6.615 5.031 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -14.320 -6.548 3.812 1.00 0.00 H new ATOM 430 N GLY A 29 -9.170 -4.129 5.476 1.00 0.00 N ATOM 431 CA GLY A 29 -9.235 -3.135 6.530 1.00 0.00 C ATOM 432 C GLY A 29 -8.033 -3.188 7.452 1.00 0.00 C ATOM 433 O GLY A 29 -8.147 -2.913 8.646 1.00 0.00 O ATOM 0 H GLY A 29 -9.266 -3.758 4.531 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.304 -2.142 6.085 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -10.143 -3.287 7.113 1.00 0.00 H new ATOM 437 N GLU A 30 -6.879 -3.545 6.898 1.00 0.00 N ATOM 438 CA GLU A 30 -5.652 -3.636 7.680 1.00 0.00 C ATOM 439 C GLU A 30 -4.716 -2.474 7.362 1.00 0.00 C ATOM 440 O GLU A 30 -4.748 -1.918 6.264 1.00 0.00 O ATOM 441 CB GLU A 30 -4.944 -4.965 7.407 1.00 0.00 C ATOM 442 CG GLU A 30 -3.713 -5.187 8.269 1.00 0.00 C ATOM 443 CD GLU A 30 -3.229 -6.624 8.236 1.00 0.00 C ATOM 444 OE1 GLU A 30 -2.851 -7.097 7.143 1.00 0.00 O ATOM 445 OE2 GLU A 30 -3.227 -7.275 9.301 1.00 0.00 O ATOM 0 H GLU A 30 -6.768 -3.776 5.911 1.00 0.00 H new ATOM 0 HA GLU A 30 -5.920 -3.585 8.735 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.646 -5.782 7.574 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.654 -5.003 6.357 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.913 -4.530 7.929 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.939 -4.907 9.298 1.00 0.00 H new ATOM 452 N LYS A 31 -3.881 -2.112 8.330 1.00 0.00 N ATOM 453 CA LYS A 31 -2.935 -1.016 8.155 1.00 0.00 C ATOM 454 C LYS A 31 -1.506 -1.542 8.063 1.00 0.00 C ATOM 455 O LYS A 31 -0.955 -2.047 9.042 1.00 0.00 O ATOM 456 CB LYS A 31 -3.051 -0.025 9.315 1.00 0.00 C ATOM 457 CG LYS A 31 -4.435 0.023 9.938 1.00 0.00 C ATOM 458 CD LYS A 31 -4.651 1.309 10.718 1.00 0.00 C ATOM 459 CE LYS A 31 -6.124 1.684 10.778 1.00 0.00 C ATOM 460 NZ LYS A 31 -6.887 0.788 11.691 1.00 0.00 N ATOM 0 H LYS A 31 -3.840 -2.562 9.244 1.00 0.00 H new ATOM 0 HA LYS A 31 -3.177 -0.505 7.223 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -2.325 -0.291 10.083 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -2.787 0.971 8.959 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -5.190 -0.061 9.156 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -4.566 -0.832 10.601 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -4.263 1.192 11.730 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -4.087 2.117 10.252 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -6.223 2.716 11.115 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -6.553 1.633 9.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -7.886 1.076 11.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -6.814 -0.194 11.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -6.494 0.855 12.652 1.00 0.00 H new ATOM 474 N LEU A 32 -0.910 -1.420 6.882 1.00 0.00 N ATOM 475 CA LEU A 32 0.456 -1.881 6.662 1.00 0.00 C ATOM 476 C LEU A 32 1.338 -0.747 6.149 1.00 0.00 C ATOM 477 O LEU A 32 0.839 0.268 5.665 1.00 0.00 O ATOM 478 CB LEU A 32 0.469 -3.043 5.667 1.00 0.00 C ATOM 479 CG LEU A 32 -0.305 -4.294 6.086 1.00 0.00 C ATOM 480 CD1 LEU A 32 -0.433 -5.258 4.917 1.00 0.00 C ATOM 481 CD2 LEU A 32 0.375 -4.972 7.266 1.00 0.00 C ATOM 0 H LEU A 32 -1.352 -1.005 6.062 1.00 0.00 H new ATOM 0 HA LEU A 32 0.856 -2.224 7.616 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.062 -2.689 4.720 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.505 -3.326 5.483 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.306 -3.992 6.394 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -0.986 -6.142 5.233 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.965 -4.770 4.100 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.560 -5.553 4.579 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.190 -5.860 7.550 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.388 -5.260 6.986 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.414 -4.282 8.109 1.00 0.00 H new ATOM 493 N GLU A 33 2.650 -0.929 6.258 1.00 0.00 N ATOM 494 CA GLU A 33 3.601 0.078 5.803 1.00 0.00 C ATOM 495 C GLU A 33 4.316 -0.380 4.536 1.00 0.00 C ATOM 496 O GLU A 33 4.694 -1.545 4.410 1.00 0.00 O ATOM 497 CB GLU A 33 4.625 0.377 6.900 1.00 0.00 C ATOM 498 CG GLU A 33 5.842 1.140 6.405 1.00 0.00 C ATOM 499 CD GLU A 33 6.537 1.911 7.511 1.00 0.00 C ATOM 500 OE1 GLU A 33 5.841 2.627 8.261 1.00 0.00 O ATOM 501 OE2 GLU A 33 7.775 1.799 7.626 1.00 0.00 O ATOM 0 H GLU A 33 3.078 -1.764 6.657 1.00 0.00 H new ATOM 0 HA GLU A 33 3.045 0.988 5.576 1.00 0.00 H new ATOM 0 HB2 GLU A 33 4.142 0.953 7.689 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.952 -0.562 7.346 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.547 0.440 5.957 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.538 1.833 5.620 1.00 0.00 H new ATOM 508 N VAL A 34 4.497 0.544 3.598 1.00 0.00 N ATOM 509 CA VAL A 34 5.166 0.236 2.340 1.00 0.00 C ATOM 510 C VAL A 34 6.678 0.370 2.475 1.00 0.00 C ATOM 511 O VAL A 34 7.175 1.268 3.157 1.00 0.00 O ATOM 512 CB VAL A 34 4.679 1.157 1.205 1.00 0.00 C ATOM 513 CG1 VAL A 34 5.528 0.962 -0.042 1.00 0.00 C ATOM 514 CG2 VAL A 34 3.210 0.901 0.905 1.00 0.00 C ATOM 0 H VAL A 34 4.189 1.513 3.686 1.00 0.00 H new ATOM 0 HA VAL A 34 4.916 -0.796 2.093 1.00 0.00 H new ATOM 0 HB VAL A 34 4.785 2.192 1.529 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.169 1.621 -0.833 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.567 1.200 0.185 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.457 -0.074 -0.372 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.883 1.560 0.101 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.076 -0.137 0.600 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.617 1.096 1.798 1.00 0.00 H new ATOM 524 N LEU A 35 7.407 -0.528 1.820 1.00 0.00 N ATOM 525 CA LEU A 35 8.865 -0.510 1.866 1.00 0.00 C ATOM 526 C LEU A 35 9.454 -0.491 0.459 1.00 0.00 C ATOM 527 O LEU A 35 10.232 0.398 0.113 1.00 0.00 O ATOM 528 CB LEU A 35 9.385 -1.727 2.633 1.00 0.00 C ATOM 529 CG LEU A 35 9.164 -1.712 4.146 1.00 0.00 C ATOM 530 CD1 LEU A 35 9.486 -3.072 4.746 1.00 0.00 C ATOM 531 CD2 LEU A 35 10.008 -0.626 4.798 1.00 0.00 C ATOM 0 H LEU A 35 7.012 -1.277 1.251 1.00 0.00 H new ATOM 0 HA LEU A 35 9.177 0.398 2.382 1.00 0.00 H new ATOM 0 HB2 LEU A 35 8.909 -2.619 2.225 1.00 0.00 H new ATOM 0 HB3 LEU A 35 10.454 -1.821 2.443 1.00 0.00 H new ATOM 0 HG LEU A 35 8.114 -1.492 4.338 1.00 0.00 H new ATOM 0 HD11 LEU A 35 9.323 -3.042 5.823 1.00 0.00 H new ATOM 0 HD12 LEU A 35 8.839 -3.828 4.302 1.00 0.00 H new ATOM 0 HD13 LEU A 35 10.528 -3.322 4.543 1.00 0.00 H new ATOM 0 HD21 LEU A 35 9.838 -0.630 5.875 1.00 0.00 H new ATOM 0 HD22 LEU A 35 11.062 -0.815 4.597 1.00 0.00 H new ATOM 0 HD23 LEU A 35 9.729 0.346 4.390 1.00 0.00 H new ATOM 543 N ASP A 36 9.076 -1.477 -0.348 1.00 0.00 N ATOM 544 CA ASP A 36 9.564 -1.572 -1.719 1.00 0.00 C ATOM 545 C ASP A 36 8.403 -1.612 -2.707 1.00 0.00 C ATOM 546 O ASP A 36 7.925 -2.686 -3.076 1.00 0.00 O ATOM 547 CB ASP A 36 10.437 -2.817 -1.887 1.00 0.00 C ATOM 548 CG ASP A 36 11.281 -2.766 -3.145 1.00 0.00 C ATOM 549 OD1 ASP A 36 12.264 -1.996 -3.168 1.00 0.00 O ATOM 550 OD2 ASP A 36 10.959 -3.495 -4.106 1.00 0.00 O ATOM 0 H ASP A 36 8.434 -2.221 -0.076 1.00 0.00 H new ATOM 0 HA ASP A 36 10.164 -0.686 -1.927 1.00 0.00 H new ATOM 0 HB2 ASP A 36 11.089 -2.920 -1.019 1.00 0.00 H new ATOM 0 HB3 ASP A 36 9.801 -3.702 -1.915 1.00 0.00 H new ATOM 555 N HIS A 37 7.952 -0.436 -3.132 1.00 0.00 N ATOM 556 CA HIS A 37 6.846 -0.337 -4.078 1.00 0.00 C ATOM 557 C HIS A 37 7.345 0.097 -5.453 1.00 0.00 C ATOM 558 O HIS A 37 6.575 0.599 -6.273 1.00 0.00 O ATOM 559 CB HIS A 37 5.798 0.652 -3.567 1.00 0.00 C ATOM 560 CG HIS A 37 6.339 2.028 -3.326 1.00 0.00 C ATOM 561 ND1 HIS A 37 7.571 2.443 -3.786 1.00 0.00 N ATOM 562 CD2 HIS A 37 5.808 3.086 -2.670 1.00 0.00 C ATOM 563 CE1 HIS A 37 7.775 3.696 -3.422 1.00 0.00 C ATOM 564 NE2 HIS A 37 6.719 4.110 -2.744 1.00 0.00 N ATOM 0 H HIS A 37 8.335 0.462 -2.836 1.00 0.00 H new ATOM 0 HA HIS A 37 6.390 -1.323 -4.171 1.00 0.00 H new ATOM 0 HB2 HIS A 37 4.984 0.712 -4.290 1.00 0.00 H new ATOM 0 HB3 HIS A 37 5.372 0.270 -2.639 1.00 0.00 H new ATOM 0 HD2 HIS A 37 4.846 3.119 -2.180 1.00 0.00 H new ATOM 0 HE1 HIS A 37 8.655 4.282 -3.641 1.00 0.00 H new ATOM 0 HE2 HIS A 37 6.600 5.039 -2.341 1.00 0.00 H new ATOM 573 N SER A 38 8.636 -0.098 -5.698 1.00 0.00 N ATOM 574 CA SER A 38 9.238 0.277 -6.972 1.00 0.00 C ATOM 575 C SER A 38 8.910 -0.750 -8.051 1.00 0.00 C ATOM 576 O SER A 38 8.907 -0.438 -9.242 1.00 0.00 O ATOM 577 CB SER A 38 10.755 0.411 -6.824 1.00 0.00 C ATOM 578 OG SER A 38 11.356 0.789 -8.050 1.00 0.00 O ATOM 0 H SER A 38 9.286 -0.514 -5.031 1.00 0.00 H new ATOM 0 HA SER A 38 8.823 1.239 -7.272 1.00 0.00 H new ATOM 0 HB2 SER A 38 10.985 1.153 -6.059 1.00 0.00 H new ATOM 0 HB3 SER A 38 11.176 -0.536 -6.486 1.00 0.00 H new ATOM 0 HG SER A 38 12.325 0.869 -7.928 1.00 0.00 H new ATOM 584 N LYS A 39 8.634 -1.978 -7.626 1.00 0.00 N ATOM 585 CA LYS A 39 8.303 -3.053 -8.553 1.00 0.00 C ATOM 586 C LYS A 39 6.810 -3.364 -8.516 1.00 0.00 C ATOM 587 O LYS A 39 6.086 -2.875 -7.648 1.00 0.00 O ATOM 588 CB LYS A 39 9.105 -4.312 -8.215 1.00 0.00 C ATOM 589 CG LYS A 39 10.595 -4.170 -8.470 1.00 0.00 C ATOM 590 CD LYS A 39 11.299 -5.517 -8.429 1.00 0.00 C ATOM 591 CE LYS A 39 11.309 -6.182 -9.797 1.00 0.00 C ATOM 592 NZ LYS A 39 12.205 -5.472 -10.752 1.00 0.00 N ATOM 0 H LYS A 39 8.633 -2.254 -6.644 1.00 0.00 H new ATOM 0 HA LYS A 39 8.563 -2.723 -9.559 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.947 -4.563 -7.166 1.00 0.00 H new ATOM 0 HB3 LYS A 39 8.722 -5.146 -8.804 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.756 -3.704 -9.442 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.031 -3.507 -7.723 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.323 -5.383 -8.081 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.801 -6.168 -7.710 1.00 0.00 H new ATOM 0 HE2 LYS A 39 11.634 -7.217 -9.695 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.296 -6.204 -10.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 12.468 -6.116 -11.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.710 -4.645 -11.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.063 -5.159 -10.255 1.00 0.00 H new ATOM 606 N ARG A 40 6.356 -4.180 -9.461 1.00 0.00 N ATOM 607 CA ARG A 40 4.949 -4.556 -9.535 1.00 0.00 C ATOM 608 C ARG A 40 4.375 -4.793 -8.141 1.00 0.00 C ATOM 609 O ARG A 40 3.500 -4.057 -7.686 1.00 0.00 O ATOM 610 CB ARG A 40 4.779 -5.814 -10.389 1.00 0.00 C ATOM 611 CG ARG A 40 3.416 -5.919 -11.054 1.00 0.00 C ATOM 612 CD ARG A 40 3.456 -6.842 -12.262 1.00 0.00 C ATOM 613 NE ARG A 40 4.022 -6.183 -13.436 1.00 0.00 N ATOM 614 CZ ARG A 40 3.317 -5.415 -14.259 1.00 0.00 C ATOM 615 NH1 ARG A 40 2.026 -5.210 -14.037 1.00 0.00 N ATOM 616 NH2 ARG A 40 3.903 -4.850 -15.306 1.00 0.00 N ATOM 0 H ARG A 40 6.942 -4.594 -10.186 1.00 0.00 H new ATOM 0 HA ARG A 40 4.404 -3.734 -9.999 1.00 0.00 H new ATOM 0 HB2 ARG A 40 5.551 -5.828 -11.158 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.937 -6.692 -9.763 1.00 0.00 H new ATOM 0 HG2 ARG A 40 2.686 -6.291 -10.335 1.00 0.00 H new ATOM 0 HG3 ARG A 40 3.083 -4.928 -11.363 1.00 0.00 H new ATOM 0 HD2 ARG A 40 4.046 -7.726 -12.023 1.00 0.00 H new ATOM 0 HD3 ARG A 40 2.447 -7.185 -12.490 1.00 0.00 H new ATOM 0 HE ARG A 40 5.013 -6.320 -13.635 1.00 0.00 H new ATOM 0 HH11 ARG A 40 1.572 -5.643 -13.233 1.00 0.00 H new ATOM 0 HH12 ARG A 40 1.487 -4.620 -14.671 1.00 0.00 H new ATOM 0 HH21 ARG A 40 4.896 -5.005 -15.480 1.00 0.00 H new ATOM 0 HH22 ARG A 40 3.361 -4.260 -15.937 1.00 0.00 H new ATOM 630 N TRP A 41 4.874 -5.825 -7.470 1.00 0.00 N ATOM 631 CA TRP A 41 4.411 -6.160 -6.128 1.00 0.00 C ATOM 632 C TRP A 41 5.072 -5.265 -5.085 1.00 0.00 C ATOM 633 O TRP A 41 6.297 -5.156 -5.035 1.00 0.00 O ATOM 634 CB TRP A 41 4.703 -7.628 -5.817 1.00 0.00 C ATOM 635 CG TRP A 41 3.732 -8.575 -6.455 1.00 0.00 C ATOM 636 CD1 TRP A 41 3.391 -8.632 -7.777 1.00 0.00 C ATOM 637 CD2 TRP A 41 2.977 -9.600 -5.800 1.00 0.00 C ATOM 638 NE1 TRP A 41 2.468 -9.629 -7.982 1.00 0.00 N ATOM 639 CE2 TRP A 41 2.199 -10.239 -6.785 1.00 0.00 C ATOM 640 CE3 TRP A 41 2.884 -10.041 -4.477 1.00 0.00 C ATOM 641 CZ2 TRP A 41 1.340 -11.293 -6.486 1.00 0.00 C ATOM 642 CZ3 TRP A 41 2.030 -11.087 -4.182 1.00 0.00 C ATOM 643 CH2 TRP A 41 1.268 -11.704 -5.183 1.00 0.00 C ATOM 0 H TRP A 41 5.599 -6.444 -7.833 1.00 0.00 H new ATOM 0 HA TRP A 41 3.334 -5.996 -6.091 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.711 -7.870 -6.155 1.00 0.00 H new ATOM 0 HB3 TRP A 41 4.685 -7.774 -4.737 1.00 0.00 H new ATOM 0 HD1 TRP A 41 3.789 -7.988 -8.547 1.00 0.00 H new ATOM 0 HE1 TRP A 41 2.051 -9.875 -8.880 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.469 -9.573 -3.699 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 0.751 -11.770 -7.256 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 1.949 -11.435 -3.163 1.00 0.00 H new ATOM 0 HH2 TRP A 41 0.611 -12.520 -4.921 1.00 0.00 H new ATOM 654 N TRP A 42 4.254 -4.628 -4.256 1.00 0.00 N ATOM 655 CA TRP A 42 4.761 -3.742 -3.213 1.00 0.00 C ATOM 656 C TRP A 42 5.082 -4.524 -1.944 1.00 0.00 C ATOM 657 O TRP A 42 4.274 -5.327 -1.476 1.00 0.00 O ATOM 658 CB TRP A 42 3.740 -2.645 -2.906 1.00 0.00 C ATOM 659 CG TRP A 42 3.460 -1.751 -4.076 1.00 0.00 C ATOM 660 CD1 TRP A 42 3.679 -2.032 -5.394 1.00 0.00 C ATOM 661 CD2 TRP A 42 2.910 -0.430 -4.032 1.00 0.00 C ATOM 662 NE1 TRP A 42 3.298 -0.966 -6.172 1.00 0.00 N ATOM 663 CE2 TRP A 42 2.823 0.030 -5.360 1.00 0.00 C ATOM 664 CE3 TRP A 42 2.481 0.409 -2.999 1.00 0.00 C ATOM 665 CZ2 TRP A 42 2.325 1.290 -5.681 1.00 0.00 C ATOM 666 CZ3 TRP A 42 1.988 1.660 -3.319 1.00 0.00 C ATOM 667 CH2 TRP A 42 1.913 2.091 -4.650 1.00 0.00 C ATOM 0 H TRP A 42 3.238 -4.708 -4.285 1.00 0.00 H new ATOM 0 HA TRP A 42 5.680 -3.282 -3.577 1.00 0.00 H new ATOM 0 HB2 TRP A 42 2.808 -3.107 -2.579 1.00 0.00 H new ATOM 0 HB3 TRP A 42 4.105 -2.041 -2.075 1.00 0.00 H new ATOM 0 HD1 TRP A 42 4.091 -2.957 -5.770 1.00 0.00 H new ATOM 0 HE1 TRP A 42 3.359 -0.923 -7.189 1.00 0.00 H new ATOM 0 HE3 TRP A 42 2.534 0.085 -1.970 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 2.266 1.623 -6.707 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.655 2.317 -2.529 1.00 0.00 H new ATOM 0 HH2 TRP A 42 1.523 3.074 -4.867 1.00 0.00 H new ATOM 678 N LEU A 43 6.266 -4.284 -1.391 1.00 0.00 N ATOM 679 CA LEU A 43 6.695 -4.966 -0.175 1.00 0.00 C ATOM 680 C LEU A 43 6.260 -4.192 1.065 1.00 0.00 C ATOM 681 O LEU A 43 6.583 -3.013 1.219 1.00 0.00 O ATOM 682 CB LEU A 43 8.214 -5.142 -0.174 1.00 0.00 C ATOM 683 CG LEU A 43 8.826 -5.686 1.118 1.00 0.00 C ATOM 684 CD1 LEU A 43 8.252 -7.056 1.446 1.00 0.00 C ATOM 685 CD2 LEU A 43 10.342 -5.755 1.002 1.00 0.00 C ATOM 0 H LEU A 43 6.946 -3.622 -1.765 1.00 0.00 H new ATOM 0 HA LEU A 43 6.222 -5.948 -0.152 1.00 0.00 H new ATOM 0 HB2 LEU A 43 8.482 -5.813 -0.990 1.00 0.00 H new ATOM 0 HB3 LEU A 43 8.672 -4.177 -0.391 1.00 0.00 H new ATOM 0 HG LEU A 43 8.574 -5.005 1.931 1.00 0.00 H new ATOM 0 HD11 LEU A 43 8.699 -7.427 2.368 1.00 0.00 H new ATOM 0 HD12 LEU A 43 7.172 -6.977 1.573 1.00 0.00 H new ATOM 0 HD13 LEU A 43 8.473 -7.747 0.633 1.00 0.00 H new ATOM 0 HD21 LEU A 43 10.761 -6.144 1.930 1.00 0.00 H new ATOM 0 HD22 LEU A 43 10.614 -6.413 0.177 1.00 0.00 H new ATOM 0 HD23 LEU A 43 10.738 -4.757 0.816 1.00 0.00 H new ATOM 697 N VAL A 44 5.528 -4.862 1.949 1.00 0.00 N ATOM 698 CA VAL A 44 5.052 -4.238 3.178 1.00 0.00 C ATOM 699 C VAL A 44 5.518 -5.015 4.405 1.00 0.00 C ATOM 700 O VAL A 44 6.110 -6.088 4.286 1.00 0.00 O ATOM 701 CB VAL A 44 3.515 -4.140 3.199 1.00 0.00 C ATOM 702 CG1 VAL A 44 3.011 -3.389 1.977 1.00 0.00 C ATOM 703 CG2 VAL A 44 2.895 -5.527 3.276 1.00 0.00 C ATOM 0 H VAL A 44 5.251 -5.837 1.837 1.00 0.00 H new ATOM 0 HA VAL A 44 5.473 -3.233 3.206 1.00 0.00 H new ATOM 0 HB VAL A 44 3.215 -3.583 4.087 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.923 -3.330 2.009 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.429 -2.382 1.971 1.00 0.00 H new ATOM 0 HG13 VAL A 44 3.319 -3.916 1.074 1.00 0.00 H new ATOM 0 HG21 VAL A 44 1.809 -5.440 3.290 1.00 0.00 H new ATOM 0 HG22 VAL A 44 3.201 -6.111 2.408 1.00 0.00 H new ATOM 0 HG23 VAL A 44 3.231 -6.026 4.185 1.00 0.00 H new ATOM 713 N LYS A 45 5.246 -4.466 5.584 1.00 0.00 N ATOM 714 CA LYS A 45 5.635 -5.107 6.834 1.00 0.00 C ATOM 715 C LYS A 45 4.470 -5.130 7.819 1.00 0.00 C ATOM 716 O LYS A 45 3.556 -4.312 7.732 1.00 0.00 O ATOM 717 CB LYS A 45 6.828 -4.376 7.457 1.00 0.00 C ATOM 718 CG LYS A 45 7.692 -5.263 8.336 1.00 0.00 C ATOM 719 CD LYS A 45 9.122 -4.752 8.407 1.00 0.00 C ATOM 720 CE LYS A 45 9.263 -3.631 9.425 1.00 0.00 C ATOM 721 NZ LYS A 45 10.441 -2.766 9.138 1.00 0.00 N ATOM 0 H LYS A 45 4.757 -3.578 5.700 1.00 0.00 H new ATOM 0 HA LYS A 45 5.922 -6.135 6.612 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.444 -3.958 6.661 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.461 -3.538 8.050 1.00 0.00 H new ATOM 0 HG2 LYS A 45 7.269 -5.305 9.340 1.00 0.00 H new ATOM 0 HG3 LYS A 45 7.687 -6.280 7.945 1.00 0.00 H new ATOM 0 HD2 LYS A 45 9.790 -5.572 8.672 1.00 0.00 H new ATOM 0 HD3 LYS A 45 9.431 -4.394 7.425 1.00 0.00 H new ATOM 0 HE2 LYS A 45 8.358 -3.024 9.424 1.00 0.00 H new ATOM 0 HE3 LYS A 45 9.360 -4.057 10.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 10.502 -2.014 9.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 11.308 -3.340 9.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 10.337 -2.339 8.196 1.00 0.00 H new ATOM 735 N ASN A 46 4.511 -6.073 8.755 1.00 0.00 N ATOM 736 CA ASN A 46 3.459 -6.202 9.756 1.00 0.00 C ATOM 737 C ASN A 46 3.981 -5.841 11.144 1.00 0.00 C ATOM 738 O ASN A 46 5.132 -5.433 11.297 1.00 0.00 O ATOM 739 CB ASN A 46 2.905 -7.628 9.763 1.00 0.00 C ATOM 740 CG ASN A 46 3.826 -8.603 10.472 1.00 0.00 C ATOM 741 OD1 ASN A 46 4.881 -8.221 10.978 1.00 0.00 O ATOM 742 ND2 ASN A 46 3.429 -9.870 10.510 1.00 0.00 N ATOM 0 H ASN A 46 5.261 -6.759 8.841 1.00 0.00 H new ATOM 0 HA ASN A 46 2.658 -5.509 9.497 1.00 0.00 H new ATOM 0 HB2 ASN A 46 1.930 -7.634 10.250 1.00 0.00 H new ATOM 0 HB3 ASN A 46 2.750 -7.960 8.736 1.00 0.00 H new ATOM 0 HD21 ASN A 46 4.007 -10.572 10.972 1.00 0.00 H new ATOM 0 HD22 ASN A 46 2.546 -10.141 10.077 1.00 0.00 H new ATOM 749 N GLU A 47 3.127 -5.995 12.150 1.00 0.00 N ATOM 750 CA GLU A 47 3.502 -5.684 13.525 1.00 0.00 C ATOM 751 C GLU A 47 4.520 -6.692 14.051 1.00 0.00 C ATOM 752 O GLU A 47 5.227 -6.426 15.023 1.00 0.00 O ATOM 753 CB GLU A 47 2.265 -5.674 14.425 1.00 0.00 C ATOM 754 CG GLU A 47 1.513 -4.354 14.412 1.00 0.00 C ATOM 755 CD GLU A 47 2.425 -3.161 14.626 1.00 0.00 C ATOM 756 OE1 GLU A 47 2.816 -2.914 15.786 1.00 0.00 O ATOM 757 OE2 GLU A 47 2.748 -2.476 13.633 1.00 0.00 O ATOM 0 H GLU A 47 2.171 -6.333 12.040 1.00 0.00 H new ATOM 0 HA GLU A 47 3.957 -4.694 13.536 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.590 -6.470 14.110 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.568 -5.900 15.447 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.995 -4.244 13.459 1.00 0.00 H new ATOM 0 HG3 GLU A 47 0.750 -4.367 15.190 1.00 0.00 H new ATOM 764 N ALA A 48 4.587 -7.850 13.403 1.00 0.00 N ATOM 765 CA ALA A 48 5.518 -8.898 13.804 1.00 0.00 C ATOM 766 C ALA A 48 6.847 -8.762 13.069 1.00 0.00 C ATOM 767 O ALA A 48 7.576 -9.738 12.899 1.00 0.00 O ATOM 768 CB ALA A 48 4.910 -10.269 13.552 1.00 0.00 C ATOM 0 H ALA A 48 4.007 -8.086 12.598 1.00 0.00 H new ATOM 0 HA ALA A 48 5.711 -8.790 14.871 1.00 0.00 H new ATOM 0 HB1 ALA A 48 5.616 -11.042 13.856 1.00 0.00 H new ATOM 0 HB2 ALA A 48 3.990 -10.371 14.128 1.00 0.00 H new ATOM 0 HB3 ALA A 48 4.687 -10.379 12.491 1.00 0.00 H new ATOM 774 N GLY A 49 7.156 -7.544 12.634 1.00 0.00 N ATOM 775 CA GLY A 49 8.397 -7.304 11.921 1.00 0.00 C ATOM 776 C GLY A 49 8.506 -8.128 10.653 1.00 0.00 C ATOM 777 O GLY A 49 9.560 -8.166 10.019 1.00 0.00 O ATOM 0 H GLY A 49 6.569 -6.720 12.763 1.00 0.00 H new ATOM 0 HA2 GLY A 49 8.470 -6.246 11.670 1.00 0.00 H new ATOM 0 HA3 GLY A 49 9.238 -7.535 12.574 1.00 0.00 H new ATOM 781 N ARG A 50 7.415 -8.792 10.285 1.00 0.00 N ATOM 782 CA ARG A 50 7.394 -9.622 9.087 1.00 0.00 C ATOM 783 C ARG A 50 7.105 -8.780 7.847 1.00 0.00 C ATOM 784 O ARG A 50 6.226 -7.919 7.860 1.00 0.00 O ATOM 785 CB ARG A 50 6.343 -10.725 9.223 1.00 0.00 C ATOM 786 CG ARG A 50 6.857 -11.972 9.925 1.00 0.00 C ATOM 787 CD ARG A 50 7.446 -12.966 8.936 1.00 0.00 C ATOM 788 NE ARG A 50 7.836 -14.215 9.582 1.00 0.00 N ATOM 789 CZ ARG A 50 6.968 -15.132 9.995 1.00 0.00 C ATOM 790 NH1 ARG A 50 5.667 -14.940 9.829 1.00 0.00 N ATOM 791 NH2 ARG A 50 7.401 -16.244 10.575 1.00 0.00 N ATOM 0 H ARG A 50 6.534 -8.771 10.799 1.00 0.00 H new ATOM 0 HA ARG A 50 8.377 -10.078 8.975 1.00 0.00 H new ATOM 0 HB2 ARG A 50 5.488 -10.334 9.774 1.00 0.00 H new ATOM 0 HB3 ARG A 50 5.985 -10.998 8.231 1.00 0.00 H new ATOM 0 HG2 ARG A 50 7.615 -11.692 10.657 1.00 0.00 H new ATOM 0 HG3 ARG A 50 6.042 -12.443 10.475 1.00 0.00 H new ATOM 0 HD2 ARG A 50 6.716 -13.175 8.154 1.00 0.00 H new ATOM 0 HD3 ARG A 50 8.315 -12.522 8.450 1.00 0.00 H new ATOM 0 HE ARG A 50 8.830 -14.394 9.724 1.00 0.00 H new ATOM 0 HH11 ARG A 50 5.330 -14.087 9.383 1.00 0.00 H new ATOM 0 HH12 ARG A 50 5.003 -15.646 10.147 1.00 0.00 H new ATOM 0 HH21 ARG A 50 8.401 -16.396 10.704 1.00 0.00 H new ATOM 0 HH22 ARG A 50 6.734 -16.947 10.892 1.00 0.00 H new ATOM 805 N SER A 51 7.852 -9.035 6.778 1.00 0.00 N ATOM 806 CA SER A 51 7.679 -8.299 5.531 1.00 0.00 C ATOM 807 C SER A 51 7.550 -9.254 4.349 1.00 0.00 C ATOM 808 O SER A 51 8.331 -10.194 4.207 1.00 0.00 O ATOM 809 CB SER A 51 8.858 -7.349 5.307 1.00 0.00 C ATOM 810 OG SER A 51 10.092 -7.998 5.565 1.00 0.00 O ATOM 0 H SER A 51 8.583 -9.746 6.750 1.00 0.00 H new ATOM 0 HA SER A 51 6.761 -7.717 5.607 1.00 0.00 H new ATOM 0 HB2 SER A 51 8.844 -6.982 4.281 1.00 0.00 H new ATOM 0 HB3 SER A 51 8.758 -6.480 5.957 1.00 0.00 H new ATOM 0 HG SER A 51 10.830 -7.371 5.413 1.00 0.00 H new ATOM 816 N GLY A 52 6.556 -9.006 3.501 1.00 0.00 N ATOM 817 CA GLY A 52 6.341 -9.852 2.342 1.00 0.00 C ATOM 818 C GLY A 52 5.860 -9.071 1.135 1.00 0.00 C ATOM 819 O GLY A 52 5.617 -7.867 1.223 1.00 0.00 O ATOM 0 H GLY A 52 5.896 -8.234 3.596 1.00 0.00 H new ATOM 0 HA2 GLY A 52 7.270 -10.364 2.093 1.00 0.00 H new ATOM 0 HA3 GLY A 52 5.609 -10.621 2.588 1.00 0.00 H new ATOM 823 N TYR A 53 5.722 -9.756 0.006 1.00 0.00 N ATOM 824 CA TYR A 53 5.270 -9.118 -1.225 1.00 0.00 C ATOM 825 C TYR A 53 3.757 -9.239 -1.378 1.00 0.00 C ATOM 826 O TYR A 53 3.185 -10.308 -1.165 1.00 0.00 O ATOM 827 CB TYR A 53 5.969 -9.743 -2.434 1.00 0.00 C ATOM 828 CG TYR A 53 7.457 -9.480 -2.477 1.00 0.00 C ATOM 829 CD1 TYR A 53 7.957 -8.280 -2.969 1.00 0.00 C ATOM 830 CD2 TYR A 53 8.364 -10.431 -2.025 1.00 0.00 C ATOM 831 CE1 TYR A 53 9.316 -8.036 -3.010 1.00 0.00 C ATOM 832 CE2 TYR A 53 9.724 -10.194 -2.062 1.00 0.00 C ATOM 833 CZ TYR A 53 10.195 -8.996 -2.555 1.00 0.00 C ATOM 834 OH TYR A 53 11.550 -8.757 -2.594 1.00 0.00 O ATOM 0 H TYR A 53 5.917 -10.753 -0.083 1.00 0.00 H new ATOM 0 HA TYR A 53 5.527 -8.060 -1.172 1.00 0.00 H new ATOM 0 HB2 TYR A 53 5.799 -10.820 -2.425 1.00 0.00 H new ATOM 0 HB3 TYR A 53 5.514 -9.356 -3.346 1.00 0.00 H new ATOM 0 HD1 TYR A 53 7.271 -7.526 -3.325 1.00 0.00 H new ATOM 0 HD2 TYR A 53 7.999 -11.371 -1.638 1.00 0.00 H new ATOM 0 HE1 TYR A 53 9.688 -7.099 -3.396 1.00 0.00 H new ATOM 0 HE2 TYR A 53 10.415 -10.944 -1.706 1.00 0.00 H new ATOM 0 HH TYR A 53 12.029 -9.533 -2.236 1.00 0.00 H new ATOM 844 N ILE A 54 3.117 -8.136 -1.751 1.00 0.00 N ATOM 845 CA ILE A 54 1.671 -8.118 -1.935 1.00 0.00 C ATOM 846 C ILE A 54 1.282 -7.279 -3.147 1.00 0.00 C ATOM 847 O ILE A 54 1.932 -6.289 -3.483 1.00 0.00 O ATOM 848 CB ILE A 54 0.952 -7.566 -0.690 1.00 0.00 C ATOM 849 CG1 ILE A 54 1.295 -6.089 -0.489 1.00 0.00 C ATOM 850 CG2 ILE A 54 1.329 -8.376 0.542 1.00 0.00 C ATOM 851 CD1 ILE A 54 0.334 -5.365 0.428 1.00 0.00 C ATOM 0 H ILE A 54 3.577 -7.244 -1.932 1.00 0.00 H new ATOM 0 HA ILE A 54 1.360 -9.150 -2.096 1.00 0.00 H new ATOM 0 HB ILE A 54 -0.124 -7.652 -0.842 1.00 0.00 H new ATOM 0 HG12 ILE A 54 2.303 -6.011 -0.081 1.00 0.00 H new ATOM 0 HG13 ILE A 54 1.304 -5.591 -1.459 1.00 0.00 H new ATOM 0 HG21 ILE A 54 0.813 -7.974 1.414 1.00 0.00 H new ATOM 0 HG22 ILE A 54 1.038 -9.416 0.396 1.00 0.00 H new ATOM 0 HG23 ILE A 54 2.406 -8.319 0.700 1.00 0.00 H new ATOM 0 HD11 ILE A 54 0.639 -4.323 0.525 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -0.672 -5.412 0.011 1.00 0.00 H new ATOM 0 HD13 ILE A 54 0.342 -5.838 1.410 1.00 0.00 H new ATOM 863 N PRO A 55 0.193 -7.680 -3.820 1.00 0.00 N ATOM 864 CA PRO A 55 -0.310 -6.978 -5.004 1.00 0.00 C ATOM 865 C PRO A 55 -0.904 -5.616 -4.661 1.00 0.00 C ATOM 866 O PRO A 55 -1.881 -5.524 -3.918 1.00 0.00 O ATOM 867 CB PRO A 55 -1.395 -7.915 -5.538 1.00 0.00 C ATOM 868 CG PRO A 55 -1.845 -8.691 -4.349 1.00 0.00 C ATOM 869 CD PRO A 55 -0.631 -8.851 -3.476 1.00 0.00 C ATOM 0 HA PRO A 55 0.483 -6.770 -5.722 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -2.219 -7.355 -5.980 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -1.003 -8.572 -6.314 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -2.641 -8.167 -3.819 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -2.244 -9.661 -4.644 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -0.895 -8.860 -2.418 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -0.108 -9.785 -3.682 1.00 0.00 H new ATOM 877 N SER A 56 -0.308 -4.561 -5.208 1.00 0.00 N ATOM 878 CA SER A 56 -0.777 -3.203 -4.957 1.00 0.00 C ATOM 879 C SER A 56 -2.280 -3.095 -5.192 1.00 0.00 C ATOM 880 O SER A 56 -2.927 -2.158 -4.726 1.00 0.00 O ATOM 881 CB SER A 56 -0.036 -2.211 -5.855 1.00 0.00 C ATOM 882 OG SER A 56 -0.039 -0.911 -5.291 1.00 0.00 O ATOM 0 H SER A 56 0.500 -4.620 -5.828 1.00 0.00 H new ATOM 0 HA SER A 56 -0.572 -2.961 -3.914 1.00 0.00 H new ATOM 0 HB2 SER A 56 0.991 -2.545 -6.001 1.00 0.00 H new ATOM 0 HB3 SER A 56 -0.505 -2.185 -6.838 1.00 0.00 H new ATOM 0 HG SER A 56 0.863 -0.687 -4.981 1.00 0.00 H new ATOM 888 N ASN A 57 -2.830 -4.062 -5.920 1.00 0.00 N ATOM 889 CA ASN A 57 -4.257 -4.076 -6.219 1.00 0.00 C ATOM 890 C ASN A 57 -5.082 -4.073 -4.935 1.00 0.00 C ATOM 891 O ASN A 57 -6.155 -3.472 -4.877 1.00 0.00 O ATOM 892 CB ASN A 57 -4.610 -5.303 -7.062 1.00 0.00 C ATOM 893 CG ASN A 57 -4.184 -5.151 -8.510 1.00 0.00 C ATOM 894 OD1 ASN A 57 -3.085 -4.680 -8.799 1.00 0.00 O ATOM 895 ND2 ASN A 57 -5.056 -5.552 -9.428 1.00 0.00 N ATOM 0 H ASN A 57 -2.309 -4.846 -6.313 1.00 0.00 H new ATOM 0 HA ASN A 57 -4.494 -3.174 -6.784 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -4.130 -6.184 -6.635 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -5.686 -5.473 -7.018 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -4.825 -5.475 -10.419 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -5.956 -5.937 -9.142 1.00 0.00 H new ATOM 902 N ILE A 58 -4.573 -4.748 -3.910 1.00 0.00 N ATOM 903 CA ILE A 58 -5.261 -4.821 -2.627 1.00 0.00 C ATOM 904 C ILE A 58 -4.838 -3.679 -1.710 1.00 0.00 C ATOM 905 O ILE A 58 -5.183 -3.656 -0.528 1.00 0.00 O ATOM 906 CB ILE A 58 -4.989 -6.161 -1.919 1.00 0.00 C ATOM 907 CG1 ILE A 58 -3.519 -6.255 -1.504 1.00 0.00 C ATOM 908 CG2 ILE A 58 -5.365 -7.325 -2.824 1.00 0.00 C ATOM 909 CD1 ILE A 58 -3.290 -7.121 -0.285 1.00 0.00 C ATOM 0 H ILE A 58 -3.687 -5.252 -3.943 1.00 0.00 H new ATOM 0 HA ILE A 58 -6.328 -4.739 -2.836 1.00 0.00 H new ATOM 0 HB ILE A 58 -5.604 -6.211 -1.021 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -2.939 -6.653 -2.337 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -3.141 -5.252 -1.304 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -5.167 -8.265 -2.309 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -6.424 -7.264 -3.074 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -4.774 -7.281 -3.739 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -2.226 -7.142 -0.048 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -3.842 -6.712 0.561 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -3.637 -8.134 -0.488 1.00 0.00 H new ATOM 921 N LEU A 59 -4.090 -2.730 -2.263 1.00 0.00 N ATOM 922 CA LEU A 59 -3.620 -1.582 -1.495 1.00 0.00 C ATOM 923 C LEU A 59 -4.309 -0.301 -1.955 1.00 0.00 C ATOM 924 O LEU A 59 -4.549 -0.108 -3.147 1.00 0.00 O ATOM 925 CB LEU A 59 -2.104 -1.437 -1.633 1.00 0.00 C ATOM 926 CG LEU A 59 -1.259 -2.312 -0.707 1.00 0.00 C ATOM 927 CD1 LEU A 59 0.217 -1.980 -0.858 1.00 0.00 C ATOM 928 CD2 LEU A 59 -1.701 -2.140 0.739 1.00 0.00 C ATOM 0 H LEU A 59 -3.796 -2.733 -3.240 1.00 0.00 H new ATOM 0 HA LEU A 59 -3.868 -1.751 -0.447 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -1.830 -1.663 -2.663 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -1.841 -0.394 -1.455 1.00 0.00 H new ATOM 0 HG LEU A 59 -1.406 -3.354 -0.990 1.00 0.00 H new ATOM 0 HD11 LEU A 59 0.802 -2.613 -0.191 1.00 0.00 H new ATOM 0 HD12 LEU A 59 0.526 -2.155 -1.889 1.00 0.00 H new ATOM 0 HD13 LEU A 59 0.382 -0.933 -0.603 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -1.089 -2.770 1.384 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -1.584 -1.097 1.034 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -2.747 -2.429 0.836 1.00 0.00 H new ATOM 940 N GLU A 60 -4.621 0.572 -1.003 1.00 0.00 N ATOM 941 CA GLU A 60 -5.280 1.836 -1.312 1.00 0.00 C ATOM 942 C GLU A 60 -4.632 2.988 -0.550 1.00 0.00 C ATOM 943 O GLU A 60 -3.928 2.793 0.441 1.00 0.00 O ATOM 944 CB GLU A 60 -6.769 1.757 -0.968 1.00 0.00 C ATOM 945 CG GLU A 60 -7.634 1.268 -2.118 1.00 0.00 C ATOM 946 CD GLU A 60 -9.037 1.844 -2.078 1.00 0.00 C ATOM 947 OE1 GLU A 60 -9.189 3.053 -2.350 1.00 0.00 O ATOM 948 OE2 GLU A 60 -9.981 1.086 -1.775 1.00 0.00 O ATOM 0 H GLU A 60 -4.428 0.428 -0.012 1.00 0.00 H new ATOM 0 HA GLU A 60 -5.170 2.022 -2.380 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -6.902 1.091 -0.116 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -7.115 2.743 -0.658 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -7.162 1.537 -3.063 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -7.691 0.180 -2.088 1.00 0.00 H new ATOM 955 N PRO A 61 -4.873 4.220 -1.024 1.00 0.00 N ATOM 956 CA PRO A 61 -4.322 5.429 -0.404 1.00 0.00 C ATOM 957 C PRO A 61 -4.951 5.722 0.954 1.00 0.00 C ATOM 958 O PRO A 61 -6.025 6.319 1.036 1.00 0.00 O ATOM 959 CB PRO A 61 -4.673 6.532 -1.405 1.00 0.00 C ATOM 960 CG PRO A 61 -5.869 6.020 -2.130 1.00 0.00 C ATOM 961 CD PRO A 61 -5.702 4.527 -2.202 1.00 0.00 C ATOM 0 HA PRO A 61 -3.254 5.336 -0.208 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -4.890 7.472 -0.898 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -3.847 6.723 -2.090 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -6.787 6.285 -1.605 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -5.936 6.454 -3.128 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -6.662 4.013 -2.163 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -5.214 4.221 -3.128 1.00 0.00 H new