USER MOD reduce.3.24.130724 H: found=0, std=0, add=389, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 388 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 24 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 26 ASN : amide:sc= -2.52 K(o=-2.5,f=-1) USER MOD Single : A 5 THR OG1 : rot -31:sc= 0.0768 USER MOD Single : A 8 ASN : amide:sc= -0.943 K(o=-0.94,f=-5!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0707 USER MOD Single : A 17 ASN : amide:sc= -1.99 K(o=-2,f=-7.6!) USER MOD Single : A 25 TYR OH : rot 145:sc= -1.42 USER MOD Single : A 27 SER OG : rot 180:sc= -0.032 USER MOD Single : A 28 HIS : no HD1:sc= -0.0429 X(o=-0.043,f=-0.0027) USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 153:sc= 0 (180deg=-0.00154) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -1.35 K(o=-1.4,f=-13!) USER MOD Single : A 37 TYR OH : rot 180:sc= -0.025 USER MOD Single : A 43 ASN : amide:sc= -0.962 K(o=-0.96,f=-5.1!) USER MOD Single : A 45 ASN : amide:sc= -5.46 K(o=-5.5,f=-12!) USER MOD Single : A 46 ASN : amide:sc= -3.13 K(o=-3.1,f=-5!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -0.185 X(o=-0.19,f=-0.03) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N THR A 5 7.171 -8.113 -8.599 1.00 0.00 N ATOM 78 CA THR A 5 7.511 -7.671 -7.208 1.00 0.00 C ATOM 79 C THR A 5 7.400 -6.144 -7.084 1.00 0.00 C ATOM 80 O THR A 5 7.834 -5.575 -6.098 1.00 0.00 O ATOM 81 CB THR A 5 8.937 -8.112 -6.864 1.00 0.00 C ATOM 82 OG1 THR A 5 9.855 -7.493 -7.756 1.00 0.00 O ATOM 83 CG2 THR A 5 9.043 -9.633 -6.988 1.00 0.00 C ATOM 0 HA THR A 5 6.807 -8.129 -6.514 1.00 0.00 H new ATOM 0 HB THR A 5 9.174 -7.815 -5.842 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.425 -7.358 -8.626 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.057 -9.948 -6.743 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.341 -10.104 -6.300 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.806 -9.932 -8.009 1.00 0.00 H new ATOM 91 N PHE A 6 6.809 -5.489 -8.073 1.00 0.00 N ATOM 92 CA PHE A 6 6.622 -3.995 -8.061 1.00 0.00 C ATOM 93 C PHE A 6 6.249 -3.476 -6.652 1.00 0.00 C ATOM 94 O PHE A 6 6.563 -2.354 -6.305 1.00 0.00 O ATOM 95 CB PHE A 6 5.519 -3.630 -9.079 1.00 0.00 C ATOM 96 CG PHE A 6 4.150 -4.084 -8.591 1.00 0.00 C ATOM 97 CD1 PHE A 6 3.905 -5.435 -8.301 1.00 0.00 C ATOM 98 CD2 PHE A 6 3.130 -3.143 -8.420 1.00 0.00 C ATOM 99 CE1 PHE A 6 2.654 -5.838 -7.841 1.00 0.00 C ATOM 100 CE2 PHE A 6 1.870 -3.548 -7.963 1.00 0.00 C ATOM 101 CZ PHE A 6 1.632 -4.897 -7.671 1.00 0.00 C ATOM 0 H PHE A 6 6.441 -5.945 -8.908 1.00 0.00 H new ATOM 0 HA PHE A 6 7.563 -3.519 -8.337 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.512 -2.552 -9.241 1.00 0.00 H new ATOM 0 HB3 PHE A 6 5.739 -4.095 -10.040 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.690 -6.165 -8.435 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.314 -2.102 -8.641 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.472 -6.878 -7.615 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.082 -2.821 -7.836 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.662 -5.211 -7.315 1.00 0.00 H new ATOM 111 N CYS A 7 5.592 -4.294 -5.841 1.00 0.00 N ATOM 112 CA CYS A 7 5.205 -3.871 -4.443 1.00 0.00 C ATOM 113 C CYS A 7 6.418 -3.246 -3.738 1.00 0.00 C ATOM 114 O CYS A 7 6.274 -2.354 -2.917 1.00 0.00 O ATOM 115 CB CYS A 7 4.729 -5.099 -3.663 1.00 0.00 C ATOM 116 SG CYS A 7 3.255 -5.785 -4.465 1.00 0.00 S ATOM 0 H CYS A 7 5.307 -5.241 -6.092 1.00 0.00 H new ATOM 0 HA CYS A 7 4.403 -3.134 -4.490 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.519 -5.849 -3.626 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.502 -4.824 -2.633 1.00 0.00 H new ATOM 121 N ASN A 8 7.605 -3.689 -4.095 1.00 0.00 N ATOM 122 CA ASN A 8 8.858 -3.117 -3.509 1.00 0.00 C ATOM 123 C ASN A 8 9.257 -1.910 -4.363 1.00 0.00 C ATOM 124 O ASN A 8 9.752 -0.913 -3.865 1.00 0.00 O ATOM 125 CB ASN A 8 9.974 -4.169 -3.544 1.00 0.00 C ATOM 126 CG ASN A 8 9.533 -5.432 -2.792 1.00 0.00 C ATOM 127 OD1 ASN A 8 8.380 -5.818 -2.841 1.00 0.00 O ATOM 128 ND2 ASN A 8 10.412 -6.104 -2.100 1.00 0.00 N ATOM 0 H ASN A 8 7.757 -4.432 -4.777 1.00 0.00 H new ATOM 0 HA ASN A 8 8.697 -2.819 -2.473 1.00 0.00 H new ATOM 0 HB2 ASN A 8 10.217 -4.418 -4.577 1.00 0.00 H new ATOM 0 HB3 ASN A 8 10.880 -3.765 -3.092 1.00 0.00 H new ATOM 0 HD21 ASN A 8 10.132 -6.949 -1.603 1.00 0.00 H new ATOM 0 HD22 ASN A 8 11.379 -5.784 -2.056 1.00 0.00 H new ATOM 135 N LEU A 9 9.013 -2.010 -5.653 1.00 0.00 N ATOM 136 CA LEU A 9 9.323 -0.907 -6.613 1.00 0.00 C ATOM 137 C LEU A 9 8.578 0.363 -6.183 1.00 0.00 C ATOM 138 O LEU A 9 7.407 0.310 -5.842 1.00 0.00 O ATOM 139 CB LEU A 9 8.844 -1.348 -8.001 1.00 0.00 C ATOM 140 CG LEU A 9 9.150 -0.277 -9.050 1.00 0.00 C ATOM 141 CD1 LEU A 9 9.516 -0.959 -10.371 1.00 0.00 C ATOM 142 CD2 LEU A 9 7.912 0.599 -9.261 1.00 0.00 C ATOM 0 H LEU A 9 8.600 -2.836 -6.087 1.00 0.00 H new ATOM 0 HA LEU A 9 10.392 -0.697 -6.631 1.00 0.00 H new ATOM 0 HB2 LEU A 9 9.330 -2.283 -8.278 1.00 0.00 H new ATOM 0 HB3 LEU A 9 7.772 -1.542 -7.975 1.00 0.00 H new ATOM 0 HG LEU A 9 9.980 0.342 -8.710 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.735 -0.201 -11.123 1.00 0.00 H new ATOM 0 HD12 LEU A 9 10.393 -1.589 -10.224 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.680 -1.573 -10.707 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.129 1.362 -10.008 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.083 -0.020 -9.605 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.641 1.079 -8.320 1.00 0.00 H new ATOM 154 N LEU A 10 9.256 1.494 -6.191 1.00 0.00 N ATOM 155 CA LEU A 10 8.610 2.781 -5.776 1.00 0.00 C ATOM 156 C LEU A 10 7.939 3.446 -7.003 1.00 0.00 C ATOM 157 O LEU A 10 8.584 3.597 -8.023 1.00 0.00 O ATOM 158 CB LEU A 10 9.678 3.718 -5.207 1.00 0.00 C ATOM 159 CG LEU A 10 9.935 3.362 -3.741 1.00 0.00 C ATOM 160 CD1 LEU A 10 11.357 3.776 -3.349 1.00 0.00 C ATOM 161 CD2 LEU A 10 8.925 4.095 -2.855 1.00 0.00 C ATOM 0 H LEU A 10 10.234 1.577 -6.469 1.00 0.00 H new ATOM 0 HA LEU A 10 7.853 2.582 -5.017 1.00 0.00 H new ATOM 0 HB2 LEU A 10 10.600 3.629 -5.782 1.00 0.00 H new ATOM 0 HB3 LEU A 10 9.350 4.754 -5.289 1.00 0.00 H new ATOM 0 HG LEU A 10 9.825 2.286 -3.606 1.00 0.00 H new ATOM 0 HD11 LEU A 10 11.535 3.521 -2.304 1.00 0.00 H new ATOM 0 HD12 LEU A 10 12.075 3.251 -3.979 1.00 0.00 H new ATOM 0 HD13 LEU A 10 11.473 4.851 -3.485 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.107 3.842 -1.810 1.00 0.00 H new ATOM 0 HD22 LEU A 10 9.034 5.171 -2.992 1.00 0.00 H new ATOM 0 HD23 LEU A 10 7.914 3.795 -3.130 1.00 0.00 H new ATOM 173 N PRO A 11 6.664 3.827 -6.881 1.00 0.00 N ATOM 174 CA PRO A 11 5.921 4.472 -7.990 1.00 0.00 C ATOM 175 C PRO A 11 6.281 5.960 -8.083 1.00 0.00 C ATOM 176 O PRO A 11 7.267 6.400 -7.515 1.00 0.00 O ATOM 177 CB PRO A 11 4.452 4.294 -7.595 1.00 0.00 C ATOM 178 CG PRO A 11 4.429 4.094 -6.062 1.00 0.00 C ATOM 179 CD PRO A 11 5.845 3.651 -5.653 1.00 0.00 C ATOM 0 HA PRO A 11 6.151 4.040 -8.964 1.00 0.00 H new ATOM 0 HB2 PRO A 11 3.865 5.167 -7.881 1.00 0.00 H new ATOM 0 HB3 PRO A 11 4.015 3.435 -8.105 1.00 0.00 H new ATOM 0 HG2 PRO A 11 4.151 5.018 -5.555 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.692 3.342 -5.781 1.00 0.00 H new ATOM 0 HD2 PRO A 11 6.228 4.257 -4.831 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.854 2.614 -5.316 1.00 0.00 H new ATOM 187 N GLU A 12 5.480 6.729 -8.797 1.00 0.00 N ATOM 188 CA GLU A 12 5.745 8.196 -8.946 1.00 0.00 C ATOM 189 C GLU A 12 4.413 8.947 -9.036 1.00 0.00 C ATOM 190 O GLU A 12 3.445 8.434 -9.577 1.00 0.00 O ATOM 191 CB GLU A 12 6.557 8.447 -10.220 1.00 0.00 C ATOM 192 CG GLU A 12 8.024 8.088 -9.972 1.00 0.00 C ATOM 193 CD GLU A 12 8.620 9.057 -8.950 1.00 0.00 C ATOM 194 OE1 GLU A 12 9.103 10.100 -9.361 1.00 0.00 O ATOM 195 OE2 GLU A 12 8.584 8.740 -7.773 1.00 0.00 O ATOM 0 H GLU A 12 4.649 6.395 -9.285 1.00 0.00 H new ATOM 0 HA GLU A 12 6.308 8.551 -8.083 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.159 7.850 -11.040 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.473 9.492 -10.517 1.00 0.00 H new ATOM 0 HG2 GLU A 12 8.102 7.064 -9.607 1.00 0.00 H new ATOM 0 HG3 GLU A 12 8.584 8.137 -10.906 1.00 0.00 H new ATOM 202 N THR A 13 4.366 10.154 -8.511 1.00 0.00 N ATOM 203 CA THR A 13 3.109 10.968 -8.551 1.00 0.00 C ATOM 204 C THR A 13 3.067 11.781 -9.847 1.00 0.00 C ATOM 205 O THR A 13 2.014 11.964 -10.434 1.00 0.00 O ATOM 206 CB THR A 13 3.071 11.924 -7.351 1.00 0.00 C ATOM 207 OG1 THR A 13 4.383 12.399 -7.071 1.00 0.00 O ATOM 208 CG2 THR A 13 2.520 11.191 -6.127 1.00 0.00 C ATOM 0 H THR A 13 5.154 10.611 -8.053 1.00 0.00 H new ATOM 0 HA THR A 13 2.249 10.300 -8.509 1.00 0.00 H new ATOM 0 HB THR A 13 2.426 12.770 -7.588 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.353 13.010 -6.305 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.494 11.872 -5.276 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.511 10.836 -6.339 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.161 10.342 -5.892 1.00 0.00 H new ATOM 216 N GLY A 14 4.210 12.267 -10.285 1.00 0.00 N ATOM 217 CA GLY A 14 4.277 13.077 -11.543 1.00 0.00 C ATOM 218 C GLY A 14 4.194 14.561 -11.195 1.00 0.00 C ATOM 219 O GLY A 14 3.642 15.352 -11.943 1.00 0.00 O ATOM 0 H GLY A 14 5.106 12.134 -9.817 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.206 12.868 -12.074 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.460 12.802 -12.210 1.00 0.00 H new ATOM 223 N ARG A 15 4.746 14.931 -10.062 1.00 0.00 N ATOM 224 CA ARG A 15 4.730 16.361 -9.617 1.00 0.00 C ATOM 225 C ARG A 15 3.277 16.849 -9.501 1.00 0.00 C ATOM 226 O ARG A 15 2.981 18.016 -9.717 1.00 0.00 O ATOM 227 CB ARG A 15 5.500 17.215 -10.631 1.00 0.00 C ATOM 228 CG ARG A 15 5.962 18.505 -9.951 1.00 0.00 C ATOM 229 CD ARG A 15 6.703 19.384 -10.960 1.00 0.00 C ATOM 230 NE ARG A 15 7.835 20.068 -10.276 1.00 0.00 N ATOM 231 CZ ARG A 15 7.971 21.361 -10.371 1.00 0.00 C ATOM 232 NH1 ARG A 15 8.292 21.900 -11.514 1.00 0.00 N ATOM 233 NH2 ARG A 15 7.790 22.115 -9.320 1.00 0.00 N ATOM 0 H ARG A 15 5.213 14.292 -9.418 1.00 0.00 H new ATOM 0 HA ARG A 15 5.208 16.450 -8.641 1.00 0.00 H new ATOM 0 HB2 ARG A 15 6.359 16.663 -11.012 1.00 0.00 H new ATOM 0 HB3 ARG A 15 4.865 17.447 -11.486 1.00 0.00 H new ATOM 0 HG2 ARG A 15 5.104 19.042 -9.548 1.00 0.00 H new ATOM 0 HG3 ARG A 15 6.615 18.270 -9.110 1.00 0.00 H new ATOM 0 HD2 ARG A 15 7.075 18.777 -11.785 1.00 0.00 H new ATOM 0 HD3 ARG A 15 6.022 20.120 -11.387 1.00 0.00 H new ATOM 0 HE ARG A 15 8.505 19.524 -9.732 1.00 0.00 H new ATOM 0 HH11 ARG A 15 8.437 21.310 -12.333 1.00 0.00 H new ATOM 0 HH12 ARG A 15 8.398 22.912 -11.589 1.00 0.00 H new ATOM 0 HH21 ARG A 15 7.542 21.692 -8.425 1.00 0.00 H new ATOM 0 HH22 ARG A 15 7.896 23.127 -9.394 1.00 0.00 H new ATOM 247 N CYS A 16 2.378 15.954 -9.142 1.00 0.00 N ATOM 248 CA CYS A 16 0.938 16.322 -8.983 1.00 0.00 C ATOM 249 C CYS A 16 0.387 15.651 -7.728 1.00 0.00 C ATOM 250 O CYS A 16 0.428 14.437 -7.593 1.00 0.00 O ATOM 251 CB CYS A 16 0.137 15.855 -10.194 1.00 0.00 C ATOM 252 SG CYS A 16 0.902 16.482 -11.711 1.00 0.00 S ATOM 0 H CYS A 16 2.589 14.974 -8.952 1.00 0.00 H new ATOM 0 HA CYS A 16 0.854 17.405 -8.898 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.098 14.766 -10.218 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.891 16.209 -10.121 1.00 0.00 H new ATOM 257 N ASN A 17 -0.123 16.444 -6.819 1.00 0.00 N ATOM 258 CA ASN A 17 -0.691 15.904 -5.540 1.00 0.00 C ATOM 259 C ASN A 17 -1.943 16.700 -5.150 1.00 0.00 C ATOM 260 O ASN A 17 -2.148 17.812 -5.609 1.00 0.00 O ATOM 261 CB ASN A 17 0.353 16.027 -4.427 1.00 0.00 C ATOM 262 CG ASN A 17 1.403 14.925 -4.584 1.00 0.00 C ATOM 263 OD1 ASN A 17 1.943 14.732 -5.655 1.00 0.00 O ATOM 264 ND2 ASN A 17 1.720 14.193 -3.551 1.00 0.00 N ATOM 0 H ASN A 17 -0.172 17.459 -6.908 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.958 14.857 -5.680 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.830 17.006 -4.469 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.129 15.948 -3.452 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.422 13.458 -3.643 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.266 14.356 -2.652 1.00 0.00 H new ATOM 271 N ALA A 18 -2.771 16.126 -4.300 1.00 0.00 N ATOM 272 CA ALA A 18 -4.024 16.812 -3.843 1.00 0.00 C ATOM 273 C ALA A 18 -4.778 15.890 -2.881 1.00 0.00 C ATOM 274 O ALA A 18 -4.778 16.101 -1.679 1.00 0.00 O ATOM 275 CB ALA A 18 -4.911 17.122 -5.051 1.00 0.00 C ATOM 0 H ALA A 18 -2.627 15.199 -3.900 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.767 17.743 -3.337 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.821 17.620 -4.716 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.373 17.773 -5.740 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.172 16.193 -5.559 1.00 0.00 H new ATOM 281 N LEU A 19 -5.413 14.867 -3.413 1.00 0.00 N ATOM 282 CA LEU A 19 -6.179 13.890 -2.570 1.00 0.00 C ATOM 283 C LEU A 19 -6.897 12.898 -3.490 1.00 0.00 C ATOM 284 O LEU A 19 -7.854 13.249 -4.159 1.00 0.00 O ATOM 285 CB LEU A 19 -7.210 14.639 -1.705 1.00 0.00 C ATOM 286 CG LEU A 19 -6.996 14.291 -0.229 1.00 0.00 C ATOM 287 CD1 LEU A 19 -7.777 15.271 0.650 1.00 0.00 C ATOM 288 CD2 LEU A 19 -7.491 12.868 0.031 1.00 0.00 C ATOM 0 H LEU A 19 -5.432 14.666 -4.413 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.493 13.355 -1.913 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -7.111 15.714 -1.853 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.221 14.367 -2.010 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.935 14.360 0.010 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.623 15.021 1.700 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.426 16.286 0.464 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.839 15.205 0.414 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.340 12.616 1.081 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.552 12.802 -0.209 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.934 12.169 -0.593 1.00 0.00 H new ATOM 300 N ILE A 20 -6.435 11.664 -3.519 1.00 0.00 N ATOM 301 CA ILE A 20 -7.057 10.616 -4.373 1.00 0.00 C ATOM 302 C ILE A 20 -6.710 9.276 -3.721 1.00 0.00 C ATOM 303 O ILE A 20 -5.594 9.127 -3.250 1.00 0.00 O ATOM 304 CB ILE A 20 -6.480 10.677 -5.798 1.00 0.00 C ATOM 305 CG1 ILE A 20 -6.669 12.096 -6.371 1.00 0.00 C ATOM 306 CG2 ILE A 20 -7.209 9.653 -6.677 1.00 0.00 C ATOM 307 CD1 ILE A 20 -6.211 12.149 -7.836 1.00 0.00 C ATOM 0 H ILE A 20 -5.636 11.342 -2.972 1.00 0.00 H new ATOM 0 HA ILE A 20 -8.135 10.755 -4.451 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.415 10.444 -5.778 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -7.717 12.387 -6.301 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.099 12.813 -5.779 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -6.806 9.690 -7.689 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -7.067 8.654 -6.266 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -8.273 9.887 -6.702 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.351 13.158 -8.225 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -5.157 11.880 -7.898 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -6.800 11.447 -8.427 1.00 0.00 H new ATOM 319 N PRO A 21 -7.651 8.347 -3.665 1.00 0.00 N ATOM 320 CA PRO A 21 -7.399 7.055 -3.016 1.00 0.00 C ATOM 321 C PRO A 21 -6.422 6.209 -3.838 1.00 0.00 C ATOM 322 O PRO A 21 -6.795 5.204 -4.429 1.00 0.00 O ATOM 323 CB PRO A 21 -8.791 6.422 -2.896 1.00 0.00 C ATOM 324 CG PRO A 21 -9.678 7.113 -3.952 1.00 0.00 C ATOM 325 CD PRO A 21 -9.017 8.471 -4.245 1.00 0.00 C ATOM 0 HA PRO A 21 -6.921 7.147 -2.041 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -8.745 5.347 -3.071 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -9.197 6.565 -1.895 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -9.747 6.510 -4.857 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -10.694 7.247 -3.580 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -8.978 8.672 -5.316 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -9.571 9.290 -3.787 1.00 0.00 H new ATOM 333 N ALA A 22 -5.151 6.589 -3.834 1.00 0.00 N ATOM 334 CA ALA A 22 -4.127 5.788 -4.560 1.00 0.00 C ATOM 335 C ALA A 22 -3.518 4.876 -3.516 1.00 0.00 C ATOM 336 O ALA A 22 -3.132 5.324 -2.459 1.00 0.00 O ATOM 337 CB ALA A 22 -3.057 6.680 -5.177 1.00 0.00 C ATOM 0 H ALA A 22 -4.794 7.417 -3.358 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.572 5.231 -5.385 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.326 6.063 -5.699 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.520 7.369 -5.883 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.558 7.247 -4.391 1.00 0.00 H new ATOM 343 N PHE A 23 -3.519 3.601 -3.776 1.00 0.00 N ATOM 344 CA PHE A 23 -3.023 2.617 -2.766 1.00 0.00 C ATOM 345 C PHE A 23 -2.097 1.594 -3.414 1.00 0.00 C ATOM 346 O PHE A 23 -2.399 1.082 -4.472 1.00 0.00 O ATOM 347 CB PHE A 23 -4.225 1.839 -2.208 1.00 0.00 C ATOM 348 CG PHE A 23 -5.033 2.648 -1.204 1.00 0.00 C ATOM 349 CD1 PHE A 23 -5.679 3.848 -1.575 1.00 0.00 C ATOM 350 CD2 PHE A 23 -5.166 2.165 0.106 1.00 0.00 C ATOM 351 CE1 PHE A 23 -6.446 4.549 -0.638 1.00 0.00 C ATOM 352 CE2 PHE A 23 -5.934 2.875 1.042 1.00 0.00 C ATOM 353 CZ PHE A 23 -6.575 4.064 0.668 1.00 0.00 C ATOM 0 H PHE A 23 -3.844 3.191 -4.651 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.489 3.164 -1.989 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.873 1.539 -3.032 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.871 0.925 -1.731 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.581 4.225 -2.582 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.677 1.246 0.395 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -6.939 5.466 -0.923 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.031 2.505 2.052 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.169 4.606 1.389 1.00 0.00 H new ATOM 363 N TYR A 24 -1.014 1.248 -2.752 1.00 0.00 N ATOM 364 CA TYR A 24 -0.102 0.186 -3.288 1.00 0.00 C ATOM 365 C TYR A 24 0.522 -0.579 -2.119 1.00 0.00 C ATOM 366 O TYR A 24 0.301 -0.247 -0.965 1.00 0.00 O ATOM 367 CB TYR A 24 0.961 0.752 -4.235 1.00 0.00 C ATOM 368 CG TYR A 24 1.924 1.647 -3.515 1.00 0.00 C ATOM 369 CD1 TYR A 24 2.917 1.101 -2.694 1.00 0.00 C ATOM 370 CD2 TYR A 24 1.838 3.026 -3.700 1.00 0.00 C ATOM 371 CE1 TYR A 24 3.828 1.938 -2.052 1.00 0.00 C ATOM 372 CE2 TYR A 24 2.753 3.872 -3.058 1.00 0.00 C ATOM 373 CZ TYR A 24 3.750 3.327 -2.234 1.00 0.00 C ATOM 374 OH TYR A 24 4.654 4.158 -1.601 1.00 0.00 O ATOM 0 H TYR A 24 -0.724 1.656 -1.864 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.692 -0.505 -3.890 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.506 -0.068 -4.702 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.475 1.309 -5.036 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.977 0.031 -2.558 1.00 0.00 H new ATOM 0 HD2 TYR A 24 1.070 3.441 -4.335 1.00 0.00 H new ATOM 0 HE1 TYR A 24 4.593 1.518 -1.415 1.00 0.00 H new ATOM 0 HE2 TYR A 24 2.691 4.941 -3.197 1.00 0.00 H new ATOM 0 HH TYR A 24 4.461 5.090 -1.834 1.00 0.00 H new ATOM 384 N TYR A 25 1.255 -1.629 -2.414 1.00 0.00 N ATOM 385 CA TYR A 25 1.848 -2.476 -1.333 1.00 0.00 C ATOM 386 C TYR A 25 3.267 -2.045 -0.983 1.00 0.00 C ATOM 387 O TYR A 25 4.085 -1.761 -1.840 1.00 0.00 O ATOM 388 CB TYR A 25 1.874 -3.927 -1.798 1.00 0.00 C ATOM 389 CG TYR A 25 2.090 -4.840 -0.616 1.00 0.00 C ATOM 390 CD1 TYR A 25 3.341 -4.893 0.011 1.00 0.00 C ATOM 391 CD2 TYR A 25 1.039 -5.639 -0.152 1.00 0.00 C ATOM 392 CE1 TYR A 25 3.540 -5.747 1.101 1.00 0.00 C ATOM 393 CE2 TYR A 25 1.238 -6.492 0.939 1.00 0.00 C ATOM 394 CZ TYR A 25 2.489 -6.547 1.565 1.00 0.00 C ATOM 395 OH TYR A 25 2.687 -7.394 2.634 1.00 0.00 O ATOM 0 H TYR A 25 1.468 -1.935 -3.363 1.00 0.00 H new ATOM 0 HA TYR A 25 1.232 -2.361 -0.441 1.00 0.00 H new ATOM 0 HB2 TYR A 25 0.936 -4.176 -2.295 1.00 0.00 H new ATOM 0 HB3 TYR A 25 2.670 -4.070 -2.529 1.00 0.00 H new ATOM 0 HD1 TYR A 25 4.151 -4.275 -0.347 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.074 -5.597 -0.636 1.00 0.00 H new ATOM 0 HE1 TYR A 25 4.505 -5.789 1.585 1.00 0.00 H new ATOM 0 HE2 TYR A 25 0.427 -7.108 1.298 1.00 0.00 H new ATOM 0 HH TYR A 25 1.867 -7.443 3.168 1.00 0.00 H new ATOM 405 N ASN A 26 3.544 -2.032 0.298 1.00 0.00 N ATOM 406 CA ASN A 26 4.896 -1.664 0.815 1.00 0.00 C ATOM 407 C ASN A 26 5.502 -2.887 1.505 1.00 0.00 C ATOM 408 O ASN A 26 4.820 -3.587 2.244 1.00 0.00 O ATOM 409 CB ASN A 26 4.773 -0.525 1.830 1.00 0.00 C ATOM 410 CG ASN A 26 4.424 0.773 1.106 1.00 0.00 C ATOM 411 OD1 ASN A 26 5.276 1.613 0.890 1.00 0.00 O ATOM 412 ND2 ASN A 26 3.196 0.978 0.727 1.00 0.00 N ATOM 0 H ASN A 26 2.869 -2.268 1.025 1.00 0.00 H new ATOM 0 HA ASN A 26 5.529 -1.340 -0.011 1.00 0.00 H new ATOM 0 HB2 ASN A 26 4.003 -0.761 2.565 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.709 -0.408 2.375 1.00 0.00 H new ATOM 0 HD21 ASN A 26 2.948 1.844 0.248 1.00 0.00 H new ATOM 0 HD22 ASN A 26 2.482 0.273 0.909 1.00 0.00 H new ATOM 419 N SER A 27 6.770 -3.144 1.261 1.00 0.00 N ATOM 420 CA SER A 27 7.453 -4.322 1.882 1.00 0.00 C ATOM 421 C SER A 27 7.793 -4.018 3.344 1.00 0.00 C ATOM 422 O SER A 27 7.648 -4.870 4.204 1.00 0.00 O ATOM 423 CB SER A 27 8.740 -4.623 1.112 1.00 0.00 C ATOM 424 OG SER A 27 9.598 -3.492 1.172 1.00 0.00 O ATOM 0 H SER A 27 7.363 -2.580 0.652 1.00 0.00 H new ATOM 0 HA SER A 27 6.789 -5.185 1.842 1.00 0.00 H new ATOM 0 HB2 SER A 27 9.237 -5.494 1.538 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.509 -4.864 0.074 1.00 0.00 H new ATOM 0 HG SER A 27 10.425 -3.682 0.681 1.00 0.00 H new ATOM 430 N HIS A 28 8.247 -2.812 3.620 1.00 0.00 N ATOM 431 CA HIS A 28 8.612 -2.428 5.024 1.00 0.00 C ATOM 432 C HIS A 28 7.370 -2.501 5.913 1.00 0.00 C ATOM 433 O HIS A 28 7.457 -2.847 7.080 1.00 0.00 O ATOM 434 CB HIS A 28 9.163 -0.999 5.038 1.00 0.00 C ATOM 435 CG HIS A 28 10.217 -0.873 6.106 1.00 0.00 C ATOM 436 ND1 HIS A 28 10.072 -0.024 7.195 1.00 0.00 N ATOM 437 CD2 HIS A 28 11.439 -1.479 6.265 1.00 0.00 C ATOM 438 CE1 HIS A 28 11.179 -0.143 7.951 1.00 0.00 C ATOM 439 NE2 HIS A 28 12.045 -1.016 7.429 1.00 0.00 N ATOM 0 H HIS A 28 8.380 -2.075 2.927 1.00 0.00 H new ATOM 0 HA HIS A 28 9.371 -3.114 5.400 1.00 0.00 H new ATOM 0 HB2 HIS A 28 9.587 -0.753 4.064 1.00 0.00 H new ATOM 0 HB3 HIS A 28 8.357 -0.290 5.224 1.00 0.00 H new ATOM 0 HD2 HIS A 28 11.865 -2.205 5.589 1.00 0.00 H new ATOM 0 HE1 HIS A 28 11.347 0.401 8.869 1.00 0.00 H new ATOM 0 HE2 HIS A 28 12.955 -1.285 7.803 1.00 0.00 H new ATOM 447 N LEU A 29 6.224 -2.171 5.360 1.00 0.00 N ATOM 448 CA LEU A 29 4.947 -2.203 6.143 1.00 0.00 C ATOM 449 C LEU A 29 4.338 -3.606 6.090 1.00 0.00 C ATOM 450 O LEU A 29 3.577 -3.986 6.966 1.00 0.00 O ATOM 451 CB LEU A 29 3.964 -1.190 5.539 1.00 0.00 C ATOM 452 CG LEU A 29 2.700 -1.103 6.399 1.00 0.00 C ATOM 453 CD1 LEU A 29 2.906 -0.071 7.510 1.00 0.00 C ATOM 454 CD2 LEU A 29 1.519 -0.678 5.523 1.00 0.00 C ATOM 0 H LEU A 29 6.120 -1.878 4.389 1.00 0.00 H new ATOM 0 HA LEU A 29 5.150 -1.945 7.182 1.00 0.00 H new ATOM 0 HB2 LEU A 29 4.436 -0.210 5.473 1.00 0.00 H new ATOM 0 HB3 LEU A 29 3.702 -1.487 4.524 1.00 0.00 H new ATOM 0 HG LEU A 29 2.495 -2.077 6.843 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.006 -0.010 8.121 1.00 0.00 H new ATOM 0 HD12 LEU A 29 3.748 -0.371 8.133 1.00 0.00 H new ATOM 0 HD13 LEU A 29 3.111 0.904 7.068 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.618 -0.615 6.133 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.726 0.296 5.081 1.00 0.00 H new ATOM 0 HD23 LEU A 29 1.371 -1.412 4.731 1.00 0.00 H new ATOM 466 N HIS A 30 4.669 -4.375 5.072 1.00 0.00 N ATOM 467 CA HIS A 30 4.120 -5.762 4.934 1.00 0.00 C ATOM 468 C HIS A 30 2.601 -5.658 4.723 1.00 0.00 C ATOM 469 O HIS A 30 1.844 -6.539 5.106 1.00 0.00 O ATOM 470 CB HIS A 30 4.420 -6.563 6.216 1.00 0.00 C ATOM 471 CG HIS A 30 5.502 -7.565 5.942 1.00 0.00 C ATOM 472 ND1 HIS A 30 5.243 -8.904 5.700 1.00 0.00 N ATOM 473 CD2 HIS A 30 6.863 -7.425 5.872 1.00 0.00 C ATOM 474 CE1 HIS A 30 6.427 -9.514 5.496 1.00 0.00 C ATOM 475 NE2 HIS A 30 7.448 -8.657 5.590 1.00 0.00 N ATOM 0 H HIS A 30 5.304 -4.094 4.325 1.00 0.00 H new ATOM 0 HA HIS A 30 4.580 -6.272 4.087 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.729 -5.888 7.014 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.519 -7.071 6.559 1.00 0.00 H new ATOM 0 HD2 HIS A 30 7.401 -6.499 6.014 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.537 -10.567 5.283 1.00 0.00 H new ATOM 0 HE2 HIS A 30 8.441 -8.861 5.479 1.00 0.00 H new ATOM 483 N LYS A 31 2.161 -4.574 4.116 1.00 0.00 N ATOM 484 CA LYS A 31 0.701 -4.361 3.865 1.00 0.00 C ATOM 485 C LYS A 31 0.532 -3.295 2.784 1.00 0.00 C ATOM 486 O LYS A 31 1.480 -2.936 2.102 1.00 0.00 O ATOM 487 CB LYS A 31 0.035 -3.895 5.170 1.00 0.00 C ATOM 488 CG LYS A 31 -0.878 -4.999 5.716 1.00 0.00 C ATOM 489 CD LYS A 31 -0.999 -4.853 7.234 1.00 0.00 C ATOM 490 CE LYS A 31 -2.191 -5.668 7.736 1.00 0.00 C ATOM 491 NZ LYS A 31 -3.444 -4.885 7.542 1.00 0.00 N ATOM 0 H LYS A 31 2.763 -3.821 3.782 1.00 0.00 H new ATOM 0 HA LYS A 31 0.235 -5.288 3.531 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.797 -3.644 5.908 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.544 -2.989 4.989 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -1.863 -4.934 5.254 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.472 -5.979 5.465 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -0.083 -5.195 7.716 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -1.126 -3.803 7.499 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -2.253 -6.613 7.196 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.061 -5.911 8.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -4.248 -5.537 7.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.602 -4.272 8.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.358 -4.299 6.687 1.00 0.00 H new ATOM 505 N CYS A 32 -0.670 -2.792 2.637 1.00 0.00 N ATOM 506 CA CYS A 32 -0.936 -1.737 1.611 1.00 0.00 C ATOM 507 C CYS A 32 -0.811 -0.365 2.260 1.00 0.00 C ATOM 508 O CYS A 32 -0.892 -0.230 3.470 1.00 0.00 O ATOM 509 CB CYS A 32 -2.357 -1.877 1.056 1.00 0.00 C ATOM 510 SG CYS A 32 -2.433 -1.134 -0.591 1.00 0.00 S ATOM 0 H CYS A 32 -1.483 -3.069 3.188 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.215 -1.849 0.801 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.638 -2.929 1.006 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.069 -1.388 1.721 1.00 0.00 H new ATOM 515 N GLN A 33 -0.632 0.647 1.449 1.00 0.00 N ATOM 516 CA GLN A 33 -0.518 2.042 1.958 1.00 0.00 C ATOM 517 C GLN A 33 -1.135 2.962 0.923 1.00 0.00 C ATOM 518 O GLN A 33 -1.098 2.673 -0.264 1.00 0.00 O ATOM 519 CB GLN A 33 0.946 2.423 2.160 1.00 0.00 C ATOM 520 CG GLN A 33 1.026 3.798 2.830 1.00 0.00 C ATOM 521 CD GLN A 33 2.211 3.830 3.798 1.00 0.00 C ATOM 522 OE1 GLN A 33 3.294 4.247 3.436 1.00 0.00 O ATOM 523 NE2 GLN A 33 2.052 3.404 5.020 1.00 0.00 N ATOM 0 H GLN A 33 -0.559 0.560 0.435 1.00 0.00 H new ATOM 0 HA GLN A 33 -1.029 2.128 2.917 1.00 0.00 H new ATOM 0 HB2 GLN A 33 1.446 1.676 2.777 1.00 0.00 H new ATOM 0 HB3 GLN A 33 1.464 2.443 1.201 1.00 0.00 H new ATOM 0 HG2 GLN A 33 1.140 4.576 2.075 1.00 0.00 H new ATOM 0 HG3 GLN A 33 0.100 4.007 3.366 1.00 0.00 H new ATOM 0 HE21 GLN A 33 1.143 3.054 5.324 1.00 0.00 H new ATOM 0 HE22 GLN A 33 2.836 3.421 5.672 1.00 0.00 H new ATOM 532 N LYS A 34 -1.713 4.051 1.358 1.00 0.00 N ATOM 533 CA LYS A 34 -2.354 4.990 0.403 1.00 0.00 C ATOM 534 C LYS A 34 -1.423 6.168 0.123 1.00 0.00 C ATOM 535 O LYS A 34 -0.801 6.701 1.028 1.00 0.00 O ATOM 536 CB LYS A 34 -3.676 5.494 0.999 1.00 0.00 C ATOM 537 CG LYS A 34 -3.422 6.348 2.249 1.00 0.00 C ATOM 538 CD LYS A 34 -4.746 6.932 2.740 1.00 0.00 C ATOM 539 CE LYS A 34 -5.391 5.971 3.741 1.00 0.00 C ATOM 540 NZ LYS A 34 -6.644 6.579 4.272 1.00 0.00 N ATOM 0 H LYS A 34 -1.767 4.328 2.338 1.00 0.00 H new ATOM 0 HA LYS A 34 -2.553 4.473 -0.536 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -4.214 6.082 0.255 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -4.311 4.646 1.256 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -2.967 5.741 3.032 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -2.721 7.150 2.019 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -4.576 7.901 3.209 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -5.416 7.099 1.897 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -5.612 5.019 3.258 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.700 5.761 4.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -7.084 5.928 4.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -6.420 7.477 4.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -7.303 6.757 3.487 1.00 0.00 H new ATOM 554 N PHE A 35 -1.354 6.587 -1.118 1.00 0.00 N ATOM 555 CA PHE A 35 -0.505 7.748 -1.483 1.00 0.00 C ATOM 556 C PHE A 35 -1.381 8.777 -2.209 1.00 0.00 C ATOM 557 O PHE A 35 -2.496 8.471 -2.634 1.00 0.00 O ATOM 558 CB PHE A 35 0.701 7.286 -2.330 1.00 0.00 C ATOM 559 CG PHE A 35 0.318 6.966 -3.761 1.00 0.00 C ATOM 560 CD1 PHE A 35 0.322 7.980 -4.728 1.00 0.00 C ATOM 561 CD2 PHE A 35 -0.006 5.654 -4.124 1.00 0.00 C ATOM 562 CE1 PHE A 35 -0.003 7.682 -6.057 1.00 0.00 C ATOM 563 CE2 PHE A 35 -0.327 5.355 -5.454 1.00 0.00 C ATOM 564 CZ PHE A 35 -0.325 6.369 -6.420 1.00 0.00 C ATOM 0 H PHE A 35 -1.858 6.164 -1.897 1.00 0.00 H new ATOM 0 HA PHE A 35 -0.089 8.220 -0.593 1.00 0.00 H new ATOM 0 HB2 PHE A 35 1.463 8.066 -2.327 1.00 0.00 H new ATOM 0 HB3 PHE A 35 1.146 6.404 -1.871 1.00 0.00 H new ATOM 0 HD1 PHE A 35 0.576 8.992 -4.448 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -0.009 4.872 -3.379 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -0.005 8.465 -6.801 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -0.576 4.342 -5.735 1.00 0.00 H new ATOM 0 HZ PHE A 35 -0.572 6.138 -7.446 1.00 0.00 H new ATOM 574 N ASN A 36 -0.896 9.993 -2.317 1.00 0.00 N ATOM 575 CA ASN A 36 -1.685 11.079 -2.967 1.00 0.00 C ATOM 576 C ASN A 36 -1.289 11.202 -4.435 1.00 0.00 C ATOM 577 O ASN A 36 -0.161 11.533 -4.755 1.00 0.00 O ATOM 578 CB ASN A 36 -1.400 12.395 -2.246 1.00 0.00 C ATOM 579 CG ASN A 36 -2.650 13.272 -2.270 1.00 0.00 C ATOM 580 OD1 ASN A 36 -3.231 13.492 -3.314 1.00 0.00 O ATOM 581 ND2 ASN A 36 -3.091 13.781 -1.151 1.00 0.00 N ATOM 0 H ASN A 36 0.023 10.278 -1.978 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.748 10.846 -2.908 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.100 12.200 -1.216 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -0.570 12.913 -2.727 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -3.927 14.366 -1.151 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -2.600 13.593 -0.277 1.00 0.00 H new ATOM 588 N TYR A 37 -2.228 10.939 -5.320 1.00 0.00 N ATOM 589 CA TYR A 37 -1.959 11.031 -6.786 1.00 0.00 C ATOM 590 C TYR A 37 -2.708 12.237 -7.352 1.00 0.00 C ATOM 591 O TYR A 37 -3.657 12.717 -6.753 1.00 0.00 O ATOM 592 CB TYR A 37 -2.440 9.750 -7.475 1.00 0.00 C ATOM 593 CG TYR A 37 -2.011 9.758 -8.924 1.00 0.00 C ATOM 594 CD1 TYR A 37 -0.664 9.955 -9.252 1.00 0.00 C ATOM 595 CD2 TYR A 37 -2.958 9.571 -9.937 1.00 0.00 C ATOM 596 CE1 TYR A 37 -0.265 9.966 -10.593 1.00 0.00 C ATOM 597 CE2 TYR A 37 -2.558 9.580 -11.279 1.00 0.00 C ATOM 598 CZ TYR A 37 -1.212 9.778 -11.607 1.00 0.00 C ATOM 599 OH TYR A 37 -0.818 9.791 -12.930 1.00 0.00 O ATOM 0 H TYR A 37 -3.180 10.661 -5.080 1.00 0.00 H new ATOM 0 HA TYR A 37 -0.890 11.149 -6.962 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.028 8.877 -6.969 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -3.525 9.675 -7.408 1.00 0.00 H new ATOM 0 HD1 TYR A 37 0.067 10.098 -8.470 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.997 9.420 -9.684 1.00 0.00 H new ATOM 0 HE1 TYR A 37 0.774 10.120 -10.846 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -3.288 9.434 -12.061 1.00 0.00 H new ATOM 0 HH TYR A 37 -1.598 9.645 -13.505 1.00 0.00 H new ATOM 609 N GLY A 38 -2.278 12.730 -8.494 1.00 0.00 N ATOM 610 CA GLY A 38 -2.945 13.917 -9.117 1.00 0.00 C ATOM 611 C GLY A 38 -3.530 13.531 -10.475 1.00 0.00 C ATOM 612 O GLY A 38 -4.703 13.746 -10.732 1.00 0.00 O ATOM 0 H GLY A 38 -1.489 12.357 -9.022 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.735 14.286 -8.463 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -2.226 14.727 -9.238 1.00 0.00 H new ATOM 616 N GLY A 39 -2.713 12.970 -11.340 1.00 0.00 N ATOM 617 CA GLY A 39 -3.187 12.563 -12.699 1.00 0.00 C ATOM 618 C GLY A 39 -2.251 13.151 -13.754 1.00 0.00 C ATOM 619 O GLY A 39 -2.680 13.877 -14.636 1.00 0.00 O ATOM 0 H GLY A 39 -1.728 12.776 -11.157 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.208 11.476 -12.780 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -4.206 12.915 -12.863 1.00 0.00 H new ATOM 623 N CYS A 40 -0.978 12.840 -13.655 1.00 0.00 N ATOM 624 CA CYS A 40 0.026 13.362 -14.632 1.00 0.00 C ATOM 625 C CYS A 40 0.922 12.209 -15.112 1.00 0.00 C ATOM 626 O CYS A 40 2.051 12.425 -15.530 1.00 0.00 O ATOM 627 CB CYS A 40 0.878 14.437 -13.946 1.00 0.00 C ATOM 628 SG CYS A 40 -0.206 15.680 -13.197 1.00 0.00 S ATOM 0 H CYS A 40 -0.590 12.239 -12.928 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.483 13.797 -15.492 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.510 13.983 -13.183 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.542 14.908 -14.671 1.00 0.00 H new ATOM 633 N GLY A 41 0.418 10.990 -15.060 1.00 0.00 N ATOM 634 CA GLY A 41 1.213 9.803 -15.510 1.00 0.00 C ATOM 635 C GLY A 41 2.042 9.267 -14.340 1.00 0.00 C ATOM 636 O GLY A 41 2.545 10.029 -13.529 1.00 0.00 O ATOM 0 H GLY A 41 -0.519 10.771 -14.721 1.00 0.00 H new ATOM 0 HA2 GLY A 41 0.546 9.026 -15.882 1.00 0.00 H new ATOM 0 HA3 GLY A 41 1.868 10.083 -16.335 1.00 0.00 H new ATOM 640 N GLY A 42 2.181 7.959 -14.257 1.00 0.00 N ATOM 641 CA GLY A 42 2.972 7.333 -13.150 1.00 0.00 C ATOM 642 C GLY A 42 3.370 5.908 -13.543 1.00 0.00 C ATOM 643 O GLY A 42 3.203 5.503 -14.683 1.00 0.00 O ATOM 0 H GLY A 42 1.775 7.296 -14.917 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.863 7.927 -12.946 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.383 7.317 -12.233 1.00 0.00 H new ATOM 647 N ASN A 43 3.897 5.155 -12.600 1.00 0.00 N ATOM 648 CA ASN A 43 4.325 3.746 -12.880 1.00 0.00 C ATOM 649 C ASN A 43 3.136 2.798 -12.675 1.00 0.00 C ATOM 650 O ASN A 43 2.004 3.238 -12.573 1.00 0.00 O ATOM 651 CB ASN A 43 5.462 3.364 -11.924 1.00 0.00 C ATOM 652 CG ASN A 43 6.630 4.351 -12.069 1.00 0.00 C ATOM 653 OD1 ASN A 43 6.430 5.531 -12.288 1.00 0.00 O ATOM 654 ND2 ASN A 43 7.853 3.912 -11.950 1.00 0.00 N ATOM 0 H ASN A 43 4.049 5.462 -11.639 1.00 0.00 H new ATOM 0 HA ASN A 43 4.673 3.666 -13.910 1.00 0.00 H new ATOM 0 HB2 ASN A 43 5.099 3.367 -10.896 1.00 0.00 H new ATOM 0 HB3 ASN A 43 5.803 2.351 -12.139 1.00 0.00 H new ATOM 0 HD21 ASN A 43 8.638 4.557 -12.041 1.00 0.00 H new ATOM 0 HD22 ASN A 43 8.024 2.923 -11.766 1.00 0.00 H new ATOM 661 N ALA A 44 3.394 1.505 -12.618 1.00 0.00 N ATOM 662 CA ALA A 44 2.295 0.503 -12.422 1.00 0.00 C ATOM 663 C ALA A 44 1.912 0.441 -10.940 1.00 0.00 C ATOM 664 O ALA A 44 0.771 0.170 -10.601 1.00 0.00 O ATOM 665 CB ALA A 44 2.776 -0.876 -12.884 1.00 0.00 C ATOM 0 H ALA A 44 4.328 1.102 -12.700 1.00 0.00 H new ATOM 0 HA ALA A 44 1.425 0.801 -13.007 1.00 0.00 H new ATOM 0 HB1 ALA A 44 1.979 -1.606 -12.742 1.00 0.00 H new ATOM 0 HB2 ALA A 44 3.045 -0.833 -13.939 1.00 0.00 H new ATOM 0 HB3 ALA A 44 3.647 -1.172 -12.299 1.00 0.00 H new ATOM 671 N ASN A 45 2.863 0.689 -10.064 1.00 0.00 N ATOM 672 CA ASN A 45 2.599 0.652 -8.589 1.00 0.00 C ATOM 673 C ASN A 45 1.549 1.712 -8.219 1.00 0.00 C ATOM 674 O ASN A 45 1.883 2.860 -7.966 1.00 0.00 O ATOM 675 CB ASN A 45 3.908 0.938 -7.838 1.00 0.00 C ATOM 676 CG ASN A 45 4.547 -0.374 -7.390 1.00 0.00 C ATOM 677 OD1 ASN A 45 5.584 -0.756 -7.892 1.00 0.00 O ATOM 678 ND2 ASN A 45 3.964 -1.088 -6.464 1.00 0.00 N ATOM 0 H ASN A 45 3.824 0.919 -10.315 1.00 0.00 H new ATOM 0 HA ASN A 45 2.222 -0.332 -8.311 1.00 0.00 H new ATOM 0 HB2 ASN A 45 4.595 1.486 -8.483 1.00 0.00 H new ATOM 0 HB3 ASN A 45 3.710 1.570 -6.973 1.00 0.00 H new ATOM 0 HD21 ASN A 45 4.380 -1.969 -6.161 1.00 0.00 H new ATOM 0 HD22 ASN A 45 3.093 -0.765 -6.044 1.00 0.00 H new ATOM 685 N ASN A 46 0.283 1.331 -8.181 1.00 0.00 N ATOM 686 CA ASN A 46 -0.806 2.304 -7.821 1.00 0.00 C ATOM 687 C ASN A 46 -2.178 1.653 -7.979 1.00 0.00 C ATOM 688 O ASN A 46 -2.550 1.228 -9.062 1.00 0.00 O ATOM 689 CB ASN A 46 -0.737 3.533 -8.736 1.00 0.00 C ATOM 690 CG ASN A 46 -0.680 3.080 -10.198 1.00 0.00 C ATOM 691 OD1 ASN A 46 0.386 2.866 -10.739 1.00 0.00 O ATOM 692 ND2 ASN A 46 -1.790 2.920 -10.865 1.00 0.00 N ATOM 0 H ASN A 46 -0.039 0.385 -8.385 1.00 0.00 H new ATOM 0 HA ASN A 46 -0.663 2.605 -6.783 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -1.608 4.169 -8.575 1.00 0.00 H new ATOM 0 HB3 ASN A 46 0.142 4.130 -8.495 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -1.761 2.616 -11.838 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -2.687 3.099 -10.413 1.00 0.00 H new ATOM 699 N PHE A 47 -2.936 1.597 -6.905 1.00 0.00 N ATOM 700 CA PHE A 47 -4.312 1.000 -6.959 1.00 0.00 C ATOM 701 C PHE A 47 -5.341 2.070 -6.586 1.00 0.00 C ATOM 702 O PHE A 47 -5.018 3.243 -6.481 1.00 0.00 O ATOM 703 CB PHE A 47 -4.436 -0.152 -5.959 1.00 0.00 C ATOM 704 CG PHE A 47 -3.304 -1.134 -6.128 1.00 0.00 C ATOM 705 CD1 PHE A 47 -2.994 -1.644 -7.393 1.00 0.00 C ATOM 706 CD2 PHE A 47 -2.577 -1.547 -5.008 1.00 0.00 C ATOM 707 CE1 PHE A 47 -1.951 -2.565 -7.539 1.00 0.00 C ATOM 708 CE2 PHE A 47 -1.535 -2.470 -5.151 1.00 0.00 C ATOM 709 CZ PHE A 47 -1.221 -2.980 -6.418 1.00 0.00 C ATOM 0 H PHE A 47 -2.657 1.942 -5.987 1.00 0.00 H new ATOM 0 HA PHE A 47 -4.489 0.628 -7.968 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -4.433 0.241 -4.942 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -5.389 -0.661 -6.101 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -3.560 -1.327 -8.257 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -2.820 -1.154 -4.032 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -1.709 -2.956 -8.516 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -0.973 -2.789 -4.286 1.00 0.00 H new ATOM 0 HZ PHE A 47 -0.417 -3.692 -6.530 1.00 0.00 H new ATOM 719 N LYS A 48 -6.571 1.657 -6.367 1.00 0.00 N ATOM 720 CA LYS A 48 -7.649 2.611 -5.973 1.00 0.00 C ATOM 721 C LYS A 48 -7.961 2.415 -4.486 1.00 0.00 C ATOM 722 O LYS A 48 -8.376 3.337 -3.815 1.00 0.00 O ATOM 723 CB LYS A 48 -8.907 2.348 -6.806 1.00 0.00 C ATOM 724 CG LYS A 48 -8.966 3.342 -7.971 1.00 0.00 C ATOM 725 CD LYS A 48 -8.017 2.887 -9.086 1.00 0.00 C ATOM 726 CE LYS A 48 -7.286 4.098 -9.673 1.00 0.00 C ATOM 727 NZ LYS A 48 -5.936 3.678 -10.147 1.00 0.00 N ATOM 0 H LYS A 48 -6.872 0.686 -6.447 1.00 0.00 H new ATOM 0 HA LYS A 48 -7.319 3.635 -6.150 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -8.897 1.326 -7.186 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -9.796 2.448 -6.183 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -9.985 3.410 -8.352 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -8.687 4.338 -7.627 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -7.295 2.171 -8.692 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -8.579 2.376 -9.868 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -7.860 4.518 -10.499 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -7.192 4.881 -8.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -5.437 4.499 -10.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -5.391 3.297 -9.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -6.037 2.945 -10.878 1.00 0.00 H new ATOM 741 N THR A 49 -7.747 1.216 -3.972 1.00 0.00 N ATOM 742 CA THR A 49 -8.007 0.932 -2.534 1.00 0.00 C ATOM 743 C THR A 49 -7.217 -0.310 -2.115 1.00 0.00 C ATOM 744 O THR A 49 -6.477 -0.886 -2.898 1.00 0.00 O ATOM 745 CB THR A 49 -9.501 0.683 -2.314 1.00 0.00 C ATOM 746 OG1 THR A 49 -9.996 -0.161 -3.343 1.00 0.00 O ATOM 747 CG2 THR A 49 -10.252 2.014 -2.334 1.00 0.00 C ATOM 0 H THR A 49 -7.398 0.419 -4.505 1.00 0.00 H new ATOM 0 HA THR A 49 -7.695 1.788 -1.935 1.00 0.00 H new ATOM 0 HB THR A 49 -9.650 0.202 -1.348 1.00 0.00 H new ATOM 0 HG1 THR A 49 -10.952 -0.322 -3.202 1.00 0.00 H new ATOM 0 HG21 THR A 49 -11.316 1.834 -2.177 1.00 0.00 H new ATOM 0 HG22 THR A 49 -9.872 2.658 -1.541 1.00 0.00 H new ATOM 0 HG23 THR A 49 -10.105 2.500 -3.298 1.00 0.00 H new ATOM 755 N ILE A 50 -7.384 -0.712 -0.882 1.00 0.00 N ATOM 756 CA ILE A 50 -6.666 -1.913 -0.348 1.00 0.00 C ATOM 757 C ILE A 50 -7.286 -3.192 -0.918 1.00 0.00 C ATOM 758 O ILE A 50 -6.643 -4.228 -0.943 1.00 0.00 O ATOM 759 CB ILE A 50 -6.771 -1.937 1.177 1.00 0.00 C ATOM 760 CG1 ILE A 50 -6.301 -0.596 1.746 1.00 0.00 C ATOM 761 CG2 ILE A 50 -5.889 -3.057 1.731 1.00 0.00 C ATOM 762 CD1 ILE A 50 -6.684 -0.509 3.225 1.00 0.00 C ATOM 0 H ILE A 50 -7.998 -0.252 -0.209 1.00 0.00 H new ATOM 0 HA ILE A 50 -5.618 -1.859 -0.644 1.00 0.00 H new ATOM 0 HB ILE A 50 -7.808 -2.111 1.464 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -5.221 -0.499 1.632 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -6.755 0.226 1.192 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -5.963 -3.075 2.818 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -6.221 -4.014 1.329 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -4.853 -2.881 1.441 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -6.350 0.445 3.632 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -7.766 -0.588 3.326 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -6.209 -1.323 3.772 1.00 0.00 H new ATOM 774 N ASP A 51 -8.526 -3.129 -1.373 1.00 0.00 N ATOM 775 CA ASP A 51 -9.200 -4.340 -1.948 1.00 0.00 C ATOM 776 C ASP A 51 -8.379 -4.854 -3.131 1.00 0.00 C ATOM 777 O ASP A 51 -7.846 -5.952 -3.087 1.00 0.00 O ATOM 778 CB ASP A 51 -10.606 -3.963 -2.421 1.00 0.00 C ATOM 779 CG ASP A 51 -11.454 -5.227 -2.571 1.00 0.00 C ATOM 780 OD1 ASP A 51 -11.881 -5.754 -1.557 1.00 0.00 O ATOM 781 OD2 ASP A 51 -11.661 -5.645 -3.697 1.00 0.00 O ATOM 0 H ASP A 51 -9.098 -2.284 -1.368 1.00 0.00 H new ATOM 0 HA ASP A 51 -9.273 -5.119 -1.189 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -11.071 -3.284 -1.706 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -10.551 -3.435 -3.373 1.00 0.00 H new ATOM 786 N GLU A 52 -8.252 -4.053 -4.170 1.00 0.00 N ATOM 787 CA GLU A 52 -7.436 -4.457 -5.358 1.00 0.00 C ATOM 788 C GLU A 52 -5.991 -4.687 -4.896 1.00 0.00 C ATOM 789 O GLU A 52 -5.274 -5.507 -5.443 1.00 0.00 O ATOM 790 CB GLU A 52 -7.469 -3.340 -6.405 1.00 0.00 C ATOM 791 CG GLU A 52 -7.321 -3.942 -7.804 1.00 0.00 C ATOM 792 CD GLU A 52 -8.088 -3.084 -8.814 1.00 0.00 C ATOM 793 OE1 GLU A 52 -7.703 -1.942 -9.003 1.00 0.00 O ATOM 794 OE2 GLU A 52 -9.046 -3.584 -9.381 1.00 0.00 O ATOM 0 H GLU A 52 -8.683 -3.132 -4.242 1.00 0.00 H new ATOM 0 HA GLU A 52 -7.839 -5.369 -5.799 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -8.406 -2.788 -6.333 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -6.665 -2.628 -6.218 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -6.268 -3.993 -8.080 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -7.703 -4.963 -7.814 1.00 0.00 H new ATOM 801 N CYS A 53 -5.585 -3.962 -3.873 1.00 0.00 N ATOM 802 CA CYS A 53 -4.208 -4.091 -3.306 1.00 0.00 C ATOM 803 C CYS A 53 -4.006 -5.508 -2.761 1.00 0.00 C ATOM 804 O CYS A 53 -3.006 -6.151 -3.038 1.00 0.00 O ATOM 805 CB CYS A 53 -4.078 -3.089 -2.160 1.00 0.00 C ATOM 806 SG CYS A 53 -2.339 -2.706 -1.855 1.00 0.00 S ATOM 0 H CYS A 53 -6.169 -3.272 -3.401 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.462 -3.897 -4.076 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.621 -2.176 -2.403 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -4.531 -3.498 -1.257 1.00 0.00 H new ATOM 811 N GLN A 54 -4.953 -5.978 -1.979 1.00 0.00 N ATOM 812 CA GLN A 54 -4.860 -7.344 -1.374 1.00 0.00 C ATOM 813 C GLN A 54 -4.806 -8.410 -2.472 1.00 0.00 C ATOM 814 O GLN A 54 -4.076 -9.379 -2.362 1.00 0.00 O ATOM 815 CB GLN A 54 -6.091 -7.587 -0.496 1.00 0.00 C ATOM 816 CG GLN A 54 -5.938 -8.911 0.254 1.00 0.00 C ATOM 817 CD GLN A 54 -6.736 -8.856 1.558 1.00 0.00 C ATOM 818 OE1 GLN A 54 -7.581 -9.694 1.803 1.00 0.00 O ATOM 819 NE2 GLN A 54 -6.499 -7.900 2.413 1.00 0.00 N ATOM 0 H GLN A 54 -5.798 -5.463 -1.732 1.00 0.00 H new ATOM 0 HA GLN A 54 -3.952 -7.407 -0.775 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -6.211 -6.768 0.213 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -6.990 -7.609 -1.112 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -6.291 -9.735 -0.366 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -4.886 -9.101 0.467 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -5.790 -7.196 2.208 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -7.023 -7.856 3.287 1.00 0.00 H new ATOM 828 N ARG A 55 -5.591 -8.240 -3.512 1.00 0.00 N ATOM 829 CA ARG A 55 -5.632 -9.239 -4.629 1.00 0.00 C ATOM 830 C ARG A 55 -4.278 -9.324 -5.351 1.00 0.00 C ATOM 831 O ARG A 55 -3.664 -10.377 -5.394 1.00 0.00 O ATOM 832 CB ARG A 55 -6.715 -8.825 -5.631 1.00 0.00 C ATOM 833 CG ARG A 55 -6.881 -9.913 -6.698 1.00 0.00 C ATOM 834 CD ARG A 55 -7.233 -9.263 -8.038 1.00 0.00 C ATOM 835 NE ARG A 55 -7.541 -10.319 -9.044 1.00 0.00 N ATOM 836 CZ ARG A 55 -7.823 -9.983 -10.274 1.00 0.00 C ATOM 837 NH1 ARG A 55 -8.750 -9.095 -10.509 1.00 0.00 N ATOM 838 NH2 ARG A 55 -7.178 -10.532 -11.267 1.00 0.00 N ATOM 0 H ARG A 55 -6.213 -7.441 -3.635 1.00 0.00 H new ATOM 0 HA ARG A 55 -5.856 -10.219 -4.208 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -7.660 -8.664 -5.113 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -6.445 -7.880 -6.102 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -5.960 -10.489 -6.792 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -7.665 -10.610 -6.403 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -8.090 -8.601 -7.918 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -6.402 -8.649 -8.384 1.00 0.00 H new ATOM 0 HE ARG A 55 -7.532 -11.302 -8.772 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -9.253 -8.665 -9.733 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -8.972 -8.831 -11.469 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -6.452 -11.225 -11.083 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -7.400 -10.268 -12.227 1.00 0.00 H new ATOM 852 N THR A 56 -3.842 -8.237 -5.954 1.00 0.00 N ATOM 853 CA THR A 56 -2.556 -8.243 -6.731 1.00 0.00 C ATOM 854 C THR A 56 -1.333 -8.541 -5.842 1.00 0.00 C ATOM 855 O THR A 56 -0.535 -9.401 -6.180 1.00 0.00 O ATOM 856 CB THR A 56 -2.375 -6.891 -7.445 1.00 0.00 C ATOM 857 OG1 THR A 56 -1.124 -6.875 -8.121 1.00 0.00 O ATOM 858 CG2 THR A 56 -2.421 -5.742 -6.437 1.00 0.00 C ATOM 0 H THR A 56 -4.327 -7.340 -5.940 1.00 0.00 H new ATOM 0 HA THR A 56 -2.620 -9.046 -7.466 1.00 0.00 H new ATOM 0 HB THR A 56 -3.186 -6.763 -8.162 1.00 0.00 H new ATOM 0 HG1 THR A 56 -1.009 -6.015 -8.577 1.00 0.00 H new ATOM 0 HG21 THR A 56 -2.291 -4.794 -6.959 1.00 0.00 H new ATOM 0 HG22 THR A 56 -3.383 -5.745 -5.925 1.00 0.00 H new ATOM 0 HG23 THR A 56 -1.621 -5.866 -5.707 1.00 0.00 H new ATOM 866 N CYS A 57 -1.157 -7.830 -4.742 1.00 0.00 N ATOM 867 CA CYS A 57 0.045 -8.063 -3.865 1.00 0.00 C ATOM 868 C CYS A 57 -0.304 -8.938 -2.658 1.00 0.00 C ATOM 869 O CYS A 57 0.455 -9.827 -2.305 1.00 0.00 O ATOM 870 CB CYS A 57 0.589 -6.723 -3.371 1.00 0.00 C ATOM 871 SG CYS A 57 2.361 -6.886 -3.027 1.00 0.00 S ATOM 0 H CYS A 57 -1.792 -7.102 -4.416 1.00 0.00 H new ATOM 0 HA CYS A 57 0.798 -8.580 -4.460 1.00 0.00 H new ATOM 0 HB2 CYS A 57 0.422 -5.951 -4.122 1.00 0.00 H new ATOM 0 HB3 CYS A 57 0.059 -6.412 -2.471 1.00 0.00 H new ATOM 876 N ALA A 58 -1.423 -8.673 -2.013 1.00 0.00 N ATOM 877 CA ALA A 58 -1.826 -9.460 -0.801 1.00 0.00 C ATOM 878 C ALA A 58 -0.771 -9.278 0.290 1.00 0.00 C ATOM 879 O ALA A 58 0.362 -8.923 0.008 1.00 0.00 O ATOM 880 CB ALA A 58 -1.941 -10.948 -1.147 1.00 0.00 C ATOM 0 H ALA A 58 -2.078 -7.938 -2.280 1.00 0.00 H new ATOM 0 HA ALA A 58 -2.794 -9.101 -0.451 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -2.234 -11.507 -0.258 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -2.692 -11.084 -1.925 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -0.978 -11.314 -1.504 1.00 0.00 H new