USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 467 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 56 HIS : no HD1:sc= -0.202 K(o=-2.3,f=-3) USER MOD Set 1.2: A 57 GLN : amide:sc= -2.13 X(o=-2.3,f=-2.5) USER MOD Single : A 7 SER OG : rot 35:sc= 0.0717 USER MOD Single : A 9 SER OG : rot 180:sc= -0.176 USER MOD Single : A 12 GLN : amide:sc= -2.69! C(o=-2.7!,f=-3.7!) USER MOD Single : A 16 LYS NZ :NH3+ -125:sc= -0.848 (180deg=-2.99!) USER MOD Single : A 18 ASN : amide:sc= -3.02 K(o=-3,f=-1.7!) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 27 LYS NZ :NH3+ -150:sc= -0.164 (180deg=-0.525) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -1.05 K(o=-1.1,f=-2.9) USER MOD Single : A 32 THR OG1 : rot 130:sc= -0.177 USER MOD Single : A 41 THR OG1 : rot 65:sc= 1.99 USER MOD Single : A 42 LYS NZ :NH3+ -159:sc= -0.104 (180deg=-0.71) USER MOD Single : A 43 TYR OH : rot 180:sc=-0.00107 USER MOD Single : A 45 GLN : amide:sc= -0.758 K(o=-0.76,f=-0.076) USER MOD Single : A 49 GLN : amide:sc= -3.24 K(o=-3.2,f=-4.6!) USER MOD Single : A 52 THR OG1 : rot 64:sc= -0.0538 USER MOD Single : A 54 HIS : no HD1:sc= -0.061 X(o=-0.061,f=-0.055) USER MOD Single : A 58 GLN : amide:sc= 0 K(o=0,f=-0.94) USER MOD Single : A 59 MET CE :methyl 179:sc=-0.00483 (180deg=-0.00839) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 90 N SER A 7 -6.183 -4.008 -6.026 1.00 0.00 N ATOM 91 CA SER A 7 -4.760 -3.654 -6.158 1.00 0.00 C ATOM 92 C SER A 7 -4.580 -2.263 -6.794 1.00 0.00 C ATOM 93 O SER A 7 -3.458 -1.765 -6.889 1.00 0.00 O ATOM 94 CB SER A 7 -4.055 -4.727 -7.019 1.00 0.00 C ATOM 95 OG SER A 7 -4.140 -5.983 -6.359 1.00 0.00 O ATOM 0 HA SER A 7 -4.315 -3.619 -5.163 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.522 -4.787 -8.002 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.011 -4.456 -7.178 1.00 0.00 H new ATOM 0 HG SER A 7 -4.997 -6.048 -5.888 1.00 0.00 H new ATOM 101 N GLU A 8 -5.694 -1.634 -7.204 1.00 0.00 N ATOM 102 CA GLU A 8 -5.661 -0.291 -7.808 1.00 0.00 C ATOM 103 C GLU A 8 -5.328 0.766 -6.737 1.00 0.00 C ATOM 104 O GLU A 8 -4.534 1.675 -6.981 1.00 0.00 O ATOM 105 CB GLU A 8 -7.046 0.007 -8.460 1.00 0.00 C ATOM 106 CG GLU A 8 -7.011 1.324 -9.292 1.00 0.00 C ATOM 107 CD GLU A 8 -8.370 1.612 -9.953 1.00 0.00 C ATOM 108 OE1 GLU A 8 -9.182 0.701 -10.056 1.00 0.00 O ATOM 109 OE2 GLU A 8 -8.573 2.746 -10.357 1.00 0.00 O ATOM 0 H GLU A 8 -6.629 -2.034 -7.128 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.887 -0.252 -8.574 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -7.333 -0.824 -9.104 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -7.806 0.086 -7.683 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -6.737 2.157 -8.645 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -6.241 1.250 -10.060 1.00 0.00 H new ATOM 116 N SER A 9 -5.961 0.642 -5.554 1.00 0.00 N ATOM 117 CA SER A 9 -5.751 1.598 -4.444 1.00 0.00 C ATOM 118 C SER A 9 -4.299 1.556 -3.947 1.00 0.00 C ATOM 119 O SER A 9 -3.668 2.598 -3.757 1.00 0.00 O ATOM 120 CB SER A 9 -6.706 1.263 -3.276 1.00 0.00 C ATOM 121 OG SER A 9 -6.388 -0.025 -2.764 1.00 0.00 O ATOM 0 H SER A 9 -6.620 -0.107 -5.341 1.00 0.00 H new ATOM 0 HA SER A 9 -5.961 2.601 -4.815 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.614 2.012 -2.490 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.740 1.286 -3.619 1.00 0.00 H new ATOM 0 HG SER A 9 -6.991 -0.240 -2.022 1.00 0.00 H new ATOM 127 N LEU A 10 -3.787 0.337 -3.725 1.00 0.00 N ATOM 128 CA LEU A 10 -2.421 0.128 -3.238 1.00 0.00 C ATOM 129 C LEU A 10 -1.397 0.684 -4.234 1.00 0.00 C ATOM 130 O LEU A 10 -0.415 1.321 -3.841 1.00 0.00 O ATOM 131 CB LEU A 10 -2.190 -1.402 -3.053 1.00 0.00 C ATOM 132 CG LEU A 10 -3.363 -2.087 -2.258 1.00 0.00 C ATOM 133 CD1 LEU A 10 -3.055 -3.594 -2.053 1.00 0.00 C ATOM 134 CD2 LEU A 10 -3.587 -1.397 -0.890 1.00 0.00 C ATOM 0 H LEU A 10 -4.308 -0.527 -3.878 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.294 0.651 -2.290 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.091 -1.874 -4.031 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.251 -1.565 -2.524 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.277 -1.984 -2.842 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.872 -4.061 -1.502 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.948 -4.079 -3.023 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.128 -3.703 -1.489 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.403 -1.891 -0.363 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.676 -1.465 -0.295 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.839 -0.349 -1.048 1.00 0.00 H new ATOM 146 N ARG A 11 -1.638 0.425 -5.528 1.00 0.00 N ATOM 147 CA ARG A 11 -0.737 0.893 -6.586 1.00 0.00 C ATOM 148 C ARG A 11 -0.722 2.428 -6.616 1.00 0.00 C ATOM 149 O ARG A 11 0.341 3.036 -6.546 1.00 0.00 O ATOM 150 CB ARG A 11 -1.215 0.329 -7.958 1.00 0.00 C ATOM 151 CG ARG A 11 -0.228 0.724 -9.097 1.00 0.00 C ATOM 152 CD ARG A 11 -0.665 0.143 -10.454 1.00 0.00 C ATOM 153 NE ARG A 11 0.297 0.557 -11.488 1.00 0.00 N ATOM 154 CZ ARG A 11 0.361 1.818 -11.962 1.00 0.00 C ATOM 155 NH1 ARG A 11 -0.461 2.745 -11.536 1.00 0.00 N ATOM 156 NH2 ARG A 11 1.264 2.124 -12.854 1.00 0.00 N ATOM 0 H ARG A 11 -2.444 -0.102 -5.863 1.00 0.00 H new ATOM 0 HA ARG A 11 0.275 0.539 -6.388 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.295 -0.757 -7.901 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.210 0.711 -8.186 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.169 1.810 -9.168 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.772 0.366 -8.853 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.713 -0.945 -10.399 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.665 0.494 -10.709 1.00 0.00 H new ATOM 0 HE ARG A 11 0.942 -0.139 -11.862 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.165 2.519 -10.834 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.397 3.693 -11.907 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.914 1.412 -13.187 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.320 3.075 -13.218 1.00 0.00 H new ATOM 170 N GLN A 12 -1.925 3.014 -6.720 1.00 0.00 N ATOM 171 CA GLN A 12 -2.112 4.476 -6.771 1.00 0.00 C ATOM 172 C GLN A 12 -1.340 5.081 -7.966 1.00 0.00 C ATOM 173 O GLN A 12 -1.935 5.498 -8.962 1.00 0.00 O ATOM 174 CB GLN A 12 -1.663 5.119 -5.429 1.00 0.00 C ATOM 175 CG GLN A 12 -2.060 6.626 -5.354 1.00 0.00 C ATOM 176 CD GLN A 12 -1.544 7.255 -4.055 1.00 0.00 C ATOM 177 OE1 GLN A 12 -0.335 7.347 -3.869 1.00 0.00 O ATOM 178 NE2 GLN A 12 -2.381 7.687 -3.145 1.00 0.00 N ATOM 0 H GLN A 12 -2.798 2.488 -6.771 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.171 4.692 -6.916 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.117 4.581 -4.597 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.583 5.021 -5.321 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -1.649 7.159 -6.211 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.144 6.725 -5.407 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.386 7.611 -3.299 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -2.028 8.100 -2.282 1.00 0.00 H new ATOM 187 N GLY A 13 -0.005 5.103 -7.841 1.00 0.00 N ATOM 188 CA GLY A 13 0.914 5.627 -8.870 1.00 0.00 C ATOM 189 C GLY A 13 1.395 7.027 -8.503 1.00 0.00 C ATOM 190 O GLY A 13 2.282 7.579 -9.155 1.00 0.00 O ATOM 0 H GLY A 13 0.476 4.753 -7.012 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.769 4.959 -8.974 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.410 5.652 -9.836 1.00 0.00 H new ATOM 194 N GLY A 14 0.809 7.588 -7.438 1.00 0.00 N ATOM 195 CA GLY A 14 1.178 8.925 -6.950 1.00 0.00 C ATOM 196 C GLY A 14 2.621 8.935 -6.443 1.00 0.00 C ATOM 197 O GLY A 14 3.416 9.798 -6.819 1.00 0.00 O ATOM 0 H GLY A 14 0.074 7.135 -6.895 1.00 0.00 H new ATOM 0 HA2 GLY A 14 1.064 9.655 -7.752 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.503 9.224 -6.148 1.00 0.00 H new ATOM 201 N GLY A 15 2.939 7.963 -5.568 1.00 0.00 N ATOM 202 CA GLY A 15 4.283 7.817 -4.958 1.00 0.00 C ATOM 203 C GLY A 15 4.246 8.218 -3.486 1.00 0.00 C ATOM 204 O GLY A 15 4.324 7.365 -2.596 1.00 0.00 O ATOM 0 H GLY A 15 2.274 7.254 -5.261 1.00 0.00 H new ATOM 0 HA2 GLY A 15 4.622 6.785 -5.052 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.001 8.438 -5.493 1.00 0.00 H new ATOM 208 N LYS A 16 4.107 9.529 -3.234 1.00 0.00 N ATOM 209 CA LYS A 16 4.050 10.061 -1.861 1.00 0.00 C ATOM 210 C LYS A 16 2.778 9.553 -1.181 1.00 0.00 C ATOM 211 O LYS A 16 1.683 9.711 -1.720 1.00 0.00 O ATOM 212 CB LYS A 16 4.024 11.613 -1.907 1.00 0.00 C ATOM 213 CG LYS A 16 5.337 12.165 -2.534 1.00 0.00 C ATOM 214 CD LYS A 16 5.267 13.719 -2.718 1.00 0.00 C ATOM 215 CE LYS A 16 5.046 14.471 -1.367 1.00 0.00 C ATOM 216 NZ LYS A 16 3.588 14.474 -1.027 1.00 0.00 N ATOM 0 H LYS A 16 4.032 10.240 -3.961 1.00 0.00 H new ATOM 0 HA LYS A 16 4.926 9.730 -1.302 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.167 11.951 -2.489 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.901 12.010 -0.899 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.183 11.909 -1.896 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.510 11.689 -3.499 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.191 14.069 -3.178 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.456 13.964 -3.404 1.00 0.00 H new ATOM 0 HE2 LYS A 16 5.614 13.987 -0.573 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.414 15.494 -1.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.269 15.452 -0.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.048 14.050 -1.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.433 13.922 -0.159 1.00 0.00 H new ATOM 230 N LEU A 17 2.940 8.944 -0.004 1.00 0.00 N ATOM 231 CA LEU A 17 1.818 8.386 0.764 1.00 0.00 C ATOM 232 C LEU A 17 2.201 8.366 2.245 1.00 0.00 C ATOM 233 O LEU A 17 3.275 7.903 2.606 1.00 0.00 O ATOM 234 CB LEU A 17 1.508 6.923 0.250 1.00 0.00 C ATOM 235 CG LEU A 17 0.337 6.885 -0.795 1.00 0.00 C ATOM 236 CD1 LEU A 17 0.212 5.452 -1.393 1.00 0.00 C ATOM 237 CD2 LEU A 17 -1.034 7.358 -0.149 1.00 0.00 C ATOM 0 H LEU A 17 3.848 8.823 0.445 1.00 0.00 H new ATOM 0 HA LEU A 17 0.925 8.996 0.632 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.407 6.503 -0.202 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.252 6.290 1.100 1.00 0.00 H new ATOM 0 HG LEU A 17 0.568 7.583 -1.599 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.602 5.430 -2.118 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.145 5.181 -1.887 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.005 4.741 -0.593 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.823 7.319 -0.900 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.291 6.700 0.681 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.931 8.380 0.216 1.00 0.00 H new ATOM 249 N ASN A 18 1.274 8.827 3.083 1.00 0.00 N ATOM 250 CA ASN A 18 1.427 8.863 4.532 1.00 0.00 C ATOM 251 C ASN A 18 0.266 8.082 5.129 1.00 0.00 C ATOM 252 O ASN A 18 -0.842 8.138 4.601 1.00 0.00 O ATOM 253 CB ASN A 18 1.374 10.336 4.995 1.00 0.00 C ATOM 254 CG ASN A 18 1.318 10.429 6.520 1.00 0.00 C ATOM 255 OD1 ASN A 18 2.344 10.326 7.186 1.00 0.00 O ATOM 256 ND2 ASN A 18 0.162 10.594 7.103 1.00 0.00 N ATOM 0 H ASN A 18 0.377 9.193 2.764 1.00 0.00 H new ATOM 0 HA ASN A 18 2.374 8.427 4.849 1.00 0.00 H new ATOM 0 HB2 ASN A 18 2.251 10.869 4.627 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.500 10.825 4.565 1.00 0.00 H new ATOM 0 HD21 ASN A 18 0.106 10.638 8.120 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.685 10.679 6.541 1.00 0.00 H new ATOM 263 N PHE A 19 0.559 7.302 6.176 1.00 0.00 N ATOM 264 CA PHE A 19 -0.421 6.429 6.854 1.00 0.00 C ATOM 265 C PHE A 19 -1.852 6.999 6.808 1.00 0.00 C ATOM 266 O PHE A 19 -2.785 6.260 6.623 1.00 0.00 O ATOM 267 CB PHE A 19 0.027 6.216 8.324 1.00 0.00 C ATOM 268 CG PHE A 19 0.064 7.577 9.047 1.00 0.00 C ATOM 269 CD1 PHE A 19 1.239 8.356 9.048 1.00 0.00 C ATOM 270 CD2 PHE A 19 -1.090 8.064 9.698 1.00 0.00 C ATOM 271 CE1 PHE A 19 1.258 9.603 9.688 1.00 0.00 C ATOM 272 CE2 PHE A 19 -1.062 9.310 10.337 1.00 0.00 C ATOM 273 CZ PHE A 19 0.109 10.079 10.330 1.00 0.00 C ATOM 0 H PHE A 19 1.492 7.255 6.585 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.448 5.477 6.324 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -0.661 5.540 8.832 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.012 5.749 8.352 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.127 7.991 8.554 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.995 7.475 9.703 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.160 10.197 9.686 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.946 9.679 10.837 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.125 11.041 10.821 1.00 0.00 H new ATOM 283 N ASP A 20 -1.994 8.324 6.938 1.00 0.00 N ATOM 284 CA ASP A 20 -3.323 8.972 6.890 1.00 0.00 C ATOM 285 C ASP A 20 -3.905 8.989 5.468 1.00 0.00 C ATOM 286 O ASP A 20 -5.073 8.718 5.263 1.00 0.00 O ATOM 287 CB ASP A 20 -3.153 10.434 7.396 1.00 0.00 C ATOM 288 CG ASP A 20 -4.506 11.120 7.625 1.00 0.00 C ATOM 289 OD1 ASP A 20 -5.215 10.698 8.526 1.00 0.00 O ATOM 290 OD2 ASP A 20 -4.816 12.057 6.903 1.00 0.00 O ATOM 0 H ASP A 20 -1.216 8.969 7.076 1.00 0.00 H new ATOM 0 HA ASP A 20 -4.015 8.408 7.515 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.584 10.433 8.326 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.575 11.005 6.670 1.00 0.00 H new ATOM 295 N GLU A 21 -3.071 9.349 4.507 1.00 0.00 N ATOM 296 CA GLU A 21 -3.490 9.469 3.097 1.00 0.00 C ATOM 297 C GLU A 21 -4.020 8.152 2.524 1.00 0.00 C ATOM 298 O GLU A 21 -5.092 8.114 1.927 1.00 0.00 O ATOM 299 CB GLU A 21 -2.274 9.950 2.249 1.00 0.00 C ATOM 300 CG GLU A 21 -1.837 11.394 2.633 1.00 0.00 C ATOM 301 CD GLU A 21 -2.880 12.433 2.171 1.00 0.00 C ATOM 302 OE1 GLU A 21 -3.185 12.445 0.987 1.00 0.00 O ATOM 303 OE2 GLU A 21 -3.351 13.196 2.999 1.00 0.00 O ATOM 0 H GLU A 21 -2.088 9.568 4.668 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.307 10.189 3.055 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -1.437 9.267 2.393 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.533 9.918 1.191 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.705 11.462 3.713 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -0.871 11.617 2.179 1.00 0.00 H new ATOM 310 N LEU A 22 -3.277 7.093 2.750 1.00 0.00 N ATOM 311 CA LEU A 22 -3.679 5.755 2.288 1.00 0.00 C ATOM 312 C LEU A 22 -4.799 5.152 3.158 1.00 0.00 C ATOM 313 O LEU A 22 -5.748 4.583 2.638 1.00 0.00 O ATOM 314 CB LEU A 22 -2.441 4.814 2.264 1.00 0.00 C ATOM 315 CG LEU A 22 -1.694 4.777 3.678 1.00 0.00 C ATOM 316 CD1 LEU A 22 -2.074 3.491 4.454 1.00 0.00 C ATOM 317 CD2 LEU A 22 -0.131 4.866 3.483 1.00 0.00 C ATOM 0 H LEU A 22 -2.388 7.117 3.250 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.079 5.857 1.279 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.756 3.806 1.993 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.745 5.148 1.494 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.014 5.640 4.261 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.558 3.480 5.414 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.151 3.471 4.620 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.780 2.616 3.874 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.359 4.839 4.456 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.209 4.023 2.882 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.120 5.798 2.976 1.00 0.00 H new ATOM 329 N ARG A 23 -4.642 5.223 4.487 1.00 0.00 N ATOM 330 CA ARG A 23 -5.612 4.589 5.416 1.00 0.00 C ATOM 331 C ARG A 23 -7.020 5.158 5.260 1.00 0.00 C ATOM 332 O ARG A 23 -7.998 4.423 5.118 1.00 0.00 O ATOM 333 CB ARG A 23 -5.121 4.772 6.882 1.00 0.00 C ATOM 334 CG ARG A 23 -6.001 3.984 7.937 1.00 0.00 C ATOM 335 CD ARG A 23 -6.265 4.810 9.214 1.00 0.00 C ATOM 336 NE ARG A 23 -6.986 3.971 10.182 1.00 0.00 N ATOM 337 CZ ARG A 23 -6.392 2.979 10.872 1.00 0.00 C ATOM 338 NH1 ARG A 23 -5.115 2.723 10.724 1.00 0.00 N ATOM 339 NH2 ARG A 23 -7.102 2.252 11.688 1.00 0.00 N ATOM 0 H ARG A 23 -3.868 5.703 4.946 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.665 3.529 5.169 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.087 4.435 6.957 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.129 5.833 7.132 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.952 3.710 7.481 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.497 3.055 8.205 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.323 5.155 9.641 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.850 5.698 8.975 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.978 4.148 10.338 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.555 3.279 10.078 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.681 1.968 11.255 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.099 2.437 11.800 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.661 1.498 12.215 1.00 0.00 H new ATOM 353 N GLN A 24 -7.103 6.468 5.333 1.00 0.00 N ATOM 354 CA GLN A 24 -8.372 7.200 5.261 1.00 0.00 C ATOM 355 C GLN A 24 -9.092 6.951 3.962 1.00 0.00 C ATOM 356 O GLN A 24 -10.320 6.845 3.933 1.00 0.00 O ATOM 357 CB GLN A 24 -8.059 8.710 5.384 1.00 0.00 C ATOM 358 CG GLN A 24 -7.390 8.987 6.765 1.00 0.00 C ATOM 359 CD GLN A 24 -8.426 9.085 7.889 1.00 0.00 C ATOM 360 OE1 GLN A 24 -9.415 9.808 7.758 1.00 0.00 O ATOM 361 NE2 GLN A 24 -8.255 8.403 8.986 1.00 0.00 N ATOM 0 H GLN A 24 -6.289 7.072 5.445 1.00 0.00 H new ATOM 0 HA GLN A 24 -9.020 6.857 6.068 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.397 9.023 4.577 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -8.976 9.292 5.288 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.682 8.190 6.992 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.821 9.915 6.714 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.436 7.805 9.092 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.941 8.467 9.738 1.00 0.00 H new ATOM 370 N ASP A 25 -8.322 6.781 2.899 1.00 0.00 N ATOM 371 CA ASP A 25 -8.856 6.451 1.592 1.00 0.00 C ATOM 372 C ASP A 25 -9.358 5.003 1.586 1.00 0.00 C ATOM 373 O ASP A 25 -10.460 4.718 1.127 1.00 0.00 O ATOM 374 CB ASP A 25 -7.717 6.638 0.552 1.00 0.00 C ATOM 375 CG ASP A 25 -7.338 8.121 0.378 1.00 0.00 C ATOM 376 OD1 ASP A 25 -8.016 8.976 0.931 1.00 0.00 O ATOM 377 OD2 ASP A 25 -6.354 8.375 -0.297 1.00 0.00 O ATOM 0 H ASP A 25 -7.306 6.869 2.921 1.00 0.00 H new ATOM 0 HA ASP A 25 -9.696 7.099 1.344 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -6.840 6.074 0.868 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -8.031 6.228 -0.408 1.00 0.00 H new ATOM 382 N LEU A 26 -8.499 4.091 2.104 1.00 0.00 N ATOM 383 CA LEU A 26 -8.809 2.630 2.127 1.00 0.00 C ATOM 384 C LEU A 26 -10.039 2.335 2.963 1.00 0.00 C ATOM 385 O LEU A 26 -10.789 1.388 2.670 1.00 0.00 O ATOM 386 CB LEU A 26 -7.603 1.783 2.636 1.00 0.00 C ATOM 387 CG LEU A 26 -6.376 1.820 1.631 1.00 0.00 C ATOM 388 CD1 LEU A 26 -5.058 1.456 2.377 1.00 0.00 C ATOM 389 CD2 LEU A 26 -6.578 0.824 0.446 1.00 0.00 C ATOM 0 H LEU A 26 -7.594 4.332 2.509 1.00 0.00 H new ATOM 0 HA LEU A 26 -9.012 2.343 1.095 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.284 2.156 3.609 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.922 0.751 2.779 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.312 2.832 1.231 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.223 1.485 1.676 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.884 2.174 3.179 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.143 0.454 2.799 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.719 0.875 -0.223 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.675 -0.190 0.835 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -7.482 1.090 -0.103 1.00 0.00 H new ATOM 401 N LYS A 27 -10.260 3.142 3.995 1.00 0.00 N ATOM 402 CA LYS A 27 -11.438 2.956 4.847 1.00 0.00 C ATOM 403 C LYS A 27 -12.727 2.966 3.974 1.00 0.00 C ATOM 404 O LYS A 27 -13.603 2.113 4.123 1.00 0.00 O ATOM 405 CB LYS A 27 -11.465 4.103 5.876 1.00 0.00 C ATOM 406 CG LYS A 27 -12.463 3.807 7.039 1.00 0.00 C ATOM 407 CD LYS A 27 -12.658 5.058 7.950 1.00 0.00 C ATOM 408 CE LYS A 27 -11.297 5.583 8.507 1.00 0.00 C ATOM 409 NZ LYS A 27 -10.484 4.438 9.012 1.00 0.00 N ATOM 0 H LYS A 27 -9.654 3.918 4.262 1.00 0.00 H new ATOM 0 HA LYS A 27 -11.392 1.998 5.365 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.465 4.251 6.283 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -11.748 5.031 5.380 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -13.425 3.501 6.627 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -12.092 2.974 7.636 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -13.149 5.849 7.383 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -13.318 4.805 8.780 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -10.752 6.111 7.724 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -11.474 6.298 9.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.876 4.761 9.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -11.117 3.687 9.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.891 4.067 8.242 1.00 0.00 H new ATOM 423 N GLY A 28 -12.795 3.940 3.057 1.00 0.00 N ATOM 424 CA GLY A 28 -13.941 4.083 2.144 1.00 0.00 C ATOM 425 C GLY A 28 -14.103 2.860 1.233 1.00 0.00 C ATOM 426 O GLY A 28 -15.220 2.490 0.869 1.00 0.00 O ATOM 0 H GLY A 28 -12.068 4.644 2.926 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -14.852 4.226 2.725 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -13.809 4.976 1.533 1.00 0.00 H new ATOM 430 N LYS A 29 -12.974 2.250 0.849 1.00 0.00 N ATOM 431 CA LYS A 29 -12.958 1.076 -0.048 1.00 0.00 C ATOM 432 C LYS A 29 -13.504 -0.173 0.659 1.00 0.00 C ATOM 433 O LYS A 29 -13.573 -1.254 0.067 1.00 0.00 O ATOM 434 CB LYS A 29 -11.496 0.826 -0.528 1.00 0.00 C ATOM 435 CG LYS A 29 -10.841 2.102 -1.152 1.00 0.00 C ATOM 436 CD LYS A 29 -11.533 2.495 -2.487 1.00 0.00 C ATOM 437 CE LYS A 29 -10.873 3.734 -3.117 1.00 0.00 C ATOM 438 NZ LYS A 29 -11.572 4.017 -4.401 1.00 0.00 N ATOM 0 H LYS A 29 -12.046 2.551 1.148 1.00 0.00 H new ATOM 0 HA LYS A 29 -13.602 1.278 -0.904 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -10.893 0.488 0.315 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.492 0.023 -1.265 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.909 2.930 -0.447 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.781 1.920 -1.329 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.482 1.659 -3.185 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -12.589 2.696 -2.306 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.946 4.589 -2.445 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.812 3.555 -3.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.146 4.852 -4.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.480 3.197 -5.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.579 4.199 -4.215 1.00 0.00 H new ATOM 452 N GLY A 30 -13.941 0.009 1.894 1.00 0.00 N ATOM 453 CA GLY A 30 -14.547 -1.071 2.682 1.00 0.00 C ATOM 454 C GLY A 30 -13.508 -2.093 3.107 1.00 0.00 C ATOM 455 O GLY A 30 -13.861 -3.221 3.453 1.00 0.00 O ATOM 0 H GLY A 30 -13.890 0.902 2.384 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -15.031 -0.653 3.564 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -15.323 -1.561 2.095 1.00 0.00 H new ATOM 459 N HIS A 31 -12.218 -1.708 3.097 1.00 0.00 N ATOM 460 CA HIS A 31 -11.133 -2.616 3.499 1.00 0.00 C ATOM 461 C HIS A 31 -11.228 -2.906 4.994 1.00 0.00 C ATOM 462 O HIS A 31 -11.936 -2.213 5.726 1.00 0.00 O ATOM 463 CB HIS A 31 -9.762 -2.003 3.116 1.00 0.00 C ATOM 464 CG HIS A 31 -9.559 -2.091 1.636 1.00 0.00 C ATOM 465 ND1 HIS A 31 -10.620 -2.024 0.759 1.00 0.00 N ATOM 466 CD2 HIS A 31 -8.443 -2.300 0.873 1.00 0.00 C ATOM 467 CE1 HIS A 31 -10.133 -2.192 -0.468 1.00 0.00 C ATOM 468 NE2 HIS A 31 -8.803 -2.358 -0.461 1.00 0.00 N ATOM 0 H HIS A 31 -11.905 -0.779 2.816 1.00 0.00 H new ATOM 0 HA HIS A 31 -11.231 -3.564 2.970 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -9.717 -0.962 3.436 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -8.961 -2.531 3.634 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -7.437 -2.404 1.253 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -10.738 -2.194 -1.363 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -8.190 -2.497 -1.264 1.00 0.00 H new ATOM 476 N THR A 32 -10.547 -3.981 5.423 1.00 0.00 N ATOM 477 CA THR A 32 -10.591 -4.429 6.824 1.00 0.00 C ATOM 478 C THR A 32 -9.455 -3.799 7.597 1.00 0.00 C ATOM 479 O THR A 32 -8.461 -3.404 7.017 1.00 0.00 O ATOM 480 CB THR A 32 -10.503 -5.968 6.863 1.00 0.00 C ATOM 481 OG1 THR A 32 -9.247 -6.359 6.350 1.00 0.00 O ATOM 482 CG2 THR A 32 -11.623 -6.598 5.999 1.00 0.00 C ATOM 0 H THR A 32 -9.959 -4.556 4.819 1.00 0.00 H new ATOM 0 HA THR A 32 -11.528 -4.120 7.288 1.00 0.00 H new ATOM 0 HB THR A 32 -10.622 -6.309 7.891 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.821 -6.986 6.971 1.00 0.00 H new ATOM 0 HG21 THR A 32 -11.545 -7.685 6.038 1.00 0.00 H new ATOM 0 HG22 THR A 32 -12.596 -6.290 6.383 1.00 0.00 H new ATOM 0 HG23 THR A 32 -11.518 -6.264 4.967 1.00 0.00 H new ATOM 490 N ASP A 33 -9.592 -3.741 8.922 1.00 0.00 N ATOM 491 CA ASP A 33 -8.555 -3.157 9.776 1.00 0.00 C ATOM 492 C ASP A 33 -7.255 -3.950 9.645 1.00 0.00 C ATOM 493 O ASP A 33 -6.177 -3.357 9.551 1.00 0.00 O ATOM 494 CB ASP A 33 -9.048 -3.153 11.238 1.00 0.00 C ATOM 495 CG ASP A 33 -10.314 -2.296 11.367 1.00 0.00 C ATOM 496 OD1 ASP A 33 -10.350 -1.230 10.771 1.00 0.00 O ATOM 497 OD2 ASP A 33 -11.233 -2.721 12.052 1.00 0.00 O ATOM 0 H ASP A 33 -10.407 -4.090 9.427 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.357 -2.132 9.464 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -9.256 -4.173 11.562 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -8.268 -2.763 11.892 1.00 0.00 H new ATOM 502 N ALA A 34 -7.366 -5.292 9.644 1.00 0.00 N ATOM 503 CA ALA A 34 -6.182 -6.157 9.534 1.00 0.00 C ATOM 504 C ALA A 34 -5.431 -5.859 8.226 1.00 0.00 C ATOM 505 O ALA A 34 -4.204 -5.777 8.216 1.00 0.00 O ATOM 506 CB ALA A 34 -6.615 -7.639 9.580 1.00 0.00 C ATOM 0 H ALA A 34 -8.252 -5.793 9.717 1.00 0.00 H new ATOM 0 HA ALA A 34 -5.512 -5.958 10.371 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.736 -8.278 9.498 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -7.123 -7.840 10.523 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.292 -7.846 8.751 1.00 0.00 H new ATOM 512 N GLU A 35 -6.152 -5.765 7.093 1.00 0.00 N ATOM 513 CA GLU A 35 -5.505 -5.520 5.795 1.00 0.00 C ATOM 514 C GLU A 35 -4.905 -4.110 5.754 1.00 0.00 C ATOM 515 O GLU A 35 -3.773 -3.923 5.313 1.00 0.00 O ATOM 516 CB GLU A 35 -6.579 -5.695 4.680 1.00 0.00 C ATOM 517 CG GLU A 35 -7.014 -7.194 4.535 1.00 0.00 C ATOM 518 CD GLU A 35 -5.877 -8.052 3.953 1.00 0.00 C ATOM 519 OE1 GLU A 35 -5.387 -7.700 2.892 1.00 0.00 O ATOM 520 OE2 GLU A 35 -5.516 -9.041 4.572 1.00 0.00 O ATOM 0 H GLU A 35 -7.167 -5.854 7.051 1.00 0.00 H new ATOM 0 HA GLU A 35 -4.690 -6.228 5.640 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -7.450 -5.083 4.913 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -6.182 -5.336 3.730 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -7.306 -7.586 5.509 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -7.890 -7.260 3.889 1.00 0.00 H new ATOM 527 N ILE A 36 -5.705 -3.130 6.183 1.00 0.00 N ATOM 528 CA ILE A 36 -5.275 -1.720 6.146 1.00 0.00 C ATOM 529 C ILE A 36 -3.983 -1.509 6.969 1.00 0.00 C ATOM 530 O ILE A 36 -3.027 -0.880 6.484 1.00 0.00 O ATOM 531 CB ILE A 36 -6.416 -0.809 6.722 1.00 0.00 C ATOM 532 CG1 ILE A 36 -7.665 -0.853 5.774 1.00 0.00 C ATOM 533 CG2 ILE A 36 -5.942 0.684 6.886 1.00 0.00 C ATOM 534 CD1 ILE A 36 -8.927 -0.307 6.477 1.00 0.00 C ATOM 0 H ILE A 36 -6.643 -3.278 6.556 1.00 0.00 H new ATOM 0 HA ILE A 36 -5.070 -1.452 5.110 1.00 0.00 H new ATOM 0 HB ILE A 36 -6.679 -1.195 7.707 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -7.464 -0.266 4.878 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -7.842 -1.879 5.451 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -6.759 1.283 7.287 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -5.094 0.723 7.569 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -5.644 1.080 5.915 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -9.773 -0.352 5.792 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -9.142 -0.910 7.359 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -8.758 0.727 6.777 1.00 0.00 H new ATOM 546 N GLU A 37 -3.978 -2.000 8.226 1.00 0.00 N ATOM 547 CA GLU A 37 -2.841 -1.818 9.124 1.00 0.00 C ATOM 548 C GLU A 37 -1.598 -2.524 8.599 1.00 0.00 C ATOM 549 O GLU A 37 -0.480 -2.023 8.687 1.00 0.00 O ATOM 550 CB GLU A 37 -3.181 -2.317 10.558 1.00 0.00 C ATOM 551 CG GLU A 37 -3.269 -3.867 10.663 1.00 0.00 C ATOM 552 CD GLU A 37 -3.847 -4.312 12.017 1.00 0.00 C ATOM 553 OE1 GLU A 37 -4.881 -3.788 12.396 1.00 0.00 O ATOM 554 OE2 GLU A 37 -3.256 -5.182 12.644 1.00 0.00 O ATOM 0 H GLU A 37 -4.753 -2.524 8.633 1.00 0.00 H new ATOM 0 HA GLU A 37 -2.628 -0.750 9.169 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.422 -1.955 11.251 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -4.131 -1.884 10.871 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.893 -4.252 9.856 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.276 -4.298 10.531 1.00 0.00 H new ATOM 561 N ALA A 38 -1.815 -3.722 8.065 1.00 0.00 N ATOM 562 CA ALA A 38 -0.732 -4.532 7.535 1.00 0.00 C ATOM 563 C ALA A 38 -0.115 -3.871 6.294 1.00 0.00 C ATOM 564 O ALA A 38 1.099 -3.906 6.116 1.00 0.00 O ATOM 565 CB ALA A 38 -1.308 -5.919 7.163 1.00 0.00 C ATOM 0 H ALA A 38 -2.737 -4.152 7.989 1.00 0.00 H new ATOM 0 HA ALA A 38 0.053 -4.633 8.285 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -0.513 -6.547 6.762 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -1.728 -6.389 8.052 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -2.089 -5.799 6.413 1.00 0.00 H new ATOM 571 N ILE A 39 -0.972 -3.376 5.385 1.00 0.00 N ATOM 572 CA ILE A 39 -0.474 -2.847 4.074 1.00 0.00 C ATOM 573 C ILE A 39 0.471 -1.664 4.249 1.00 0.00 C ATOM 574 O ILE A 39 1.549 -1.624 3.639 1.00 0.00 O ATOM 575 CB ILE A 39 -1.759 -2.376 3.184 1.00 0.00 C ATOM 576 CG1 ILE A 39 -2.100 -3.432 2.052 1.00 0.00 C ATOM 577 CG2 ILE A 39 -1.622 -0.935 2.525 1.00 0.00 C ATOM 578 CD1 ILE A 39 -2.654 -4.743 2.655 1.00 0.00 C ATOM 0 H ILE A 39 -1.983 -3.325 5.512 1.00 0.00 H new ATOM 0 HA ILE A 39 0.083 -3.642 3.578 1.00 0.00 H new ATOM 0 HB ILE A 39 -2.573 -2.316 3.906 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -2.832 -3.008 1.365 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -1.204 -3.647 1.470 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -2.522 -0.709 1.954 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.492 -0.188 3.308 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.758 -0.919 1.861 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -2.878 -5.446 1.853 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -1.911 -5.179 3.323 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -3.564 -4.530 3.215 1.00 0.00 H new ATOM 590 N PHE A 40 0.077 -0.720 5.086 1.00 0.00 N ATOM 591 CA PHE A 40 0.892 0.466 5.339 1.00 0.00 C ATOM 592 C PHE A 40 2.155 0.101 6.085 1.00 0.00 C ATOM 593 O PHE A 40 3.217 0.652 5.860 1.00 0.00 O ATOM 594 CB PHE A 40 0.060 1.575 6.049 1.00 0.00 C ATOM 595 CG PHE A 40 0.301 1.576 7.563 1.00 0.00 C ATOM 596 CD1 PHE A 40 -0.440 0.726 8.370 1.00 0.00 C ATOM 597 CD2 PHE A 40 1.311 2.367 8.128 1.00 0.00 C ATOM 598 CE1 PHE A 40 -0.190 0.643 9.744 1.00 0.00 C ATOM 599 CE2 PHE A 40 1.551 2.303 9.499 1.00 0.00 C ATOM 600 CZ PHE A 40 0.807 1.438 10.311 1.00 0.00 C ATOM 0 H PHE A 40 -0.801 -0.747 5.604 1.00 0.00 H new ATOM 0 HA PHE A 40 1.208 0.886 4.384 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.324 2.549 5.637 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -1.000 1.420 5.848 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -1.220 0.120 7.932 1.00 0.00 H new ATOM 0 HD2 PHE A 40 1.900 3.023 7.504 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -0.765 -0.032 10.362 1.00 0.00 H new ATOM 0 HE2 PHE A 40 2.317 2.925 9.939 1.00 0.00 H new ATOM 0 HZ PHE A 40 1.004 1.386 11.372 1.00 0.00 H new ATOM 610 N THR A 41 1.985 -0.803 7.048 1.00 0.00 N ATOM 611 CA THR A 41 3.065 -1.206 7.927 1.00 0.00 C ATOM 612 C THR A 41 4.228 -1.788 7.137 1.00 0.00 C ATOM 613 O THR A 41 5.392 -1.466 7.405 1.00 0.00 O ATOM 614 CB THR A 41 2.480 -2.215 8.947 1.00 0.00 C ATOM 615 OG1 THR A 41 1.655 -1.505 9.863 1.00 0.00 O ATOM 616 CG2 THR A 41 3.573 -2.934 9.751 1.00 0.00 C ATOM 0 H THR A 41 1.098 -1.270 7.235 1.00 0.00 H new ATOM 0 HA THR A 41 3.473 -0.346 8.459 1.00 0.00 H new ATOM 0 HB THR A 41 1.920 -2.964 8.388 1.00 0.00 H new ATOM 0 HG1 THR A 41 0.888 -1.125 9.386 1.00 0.00 H new ATOM 0 HG21 THR A 41 3.111 -3.630 10.451 1.00 0.00 H new ATOM 0 HG22 THR A 41 4.224 -3.483 9.070 1.00 0.00 H new ATOM 0 HG23 THR A 41 4.161 -2.200 10.303 1.00 0.00 H new ATOM 624 N LYS A 42 3.904 -2.649 6.181 1.00 0.00 N ATOM 625 CA LYS A 42 4.938 -3.283 5.371 1.00 0.00 C ATOM 626 C LYS A 42 5.634 -2.257 4.465 1.00 0.00 C ATOM 627 O LYS A 42 6.867 -2.230 4.401 1.00 0.00 O ATOM 628 CB LYS A 42 4.230 -4.365 4.511 1.00 0.00 C ATOM 629 CG LYS A 42 3.772 -5.557 5.400 1.00 0.00 C ATOM 630 CD LYS A 42 2.999 -6.606 4.548 1.00 0.00 C ATOM 631 CE LYS A 42 2.543 -7.782 5.437 1.00 0.00 C ATOM 632 NZ LYS A 42 3.743 -8.400 6.062 1.00 0.00 N ATOM 0 H LYS A 42 2.949 -2.922 5.949 1.00 0.00 H new ATOM 0 HA LYS A 42 5.707 -3.722 6.007 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.368 -3.929 4.005 1.00 0.00 H new ATOM 0 HB3 LYS A 42 4.908 -4.722 3.735 1.00 0.00 H new ATOM 0 HG2 LYS A 42 4.639 -6.025 5.866 1.00 0.00 H new ATOM 0 HG3 LYS A 42 3.135 -5.194 6.206 1.00 0.00 H new ATOM 0 HD2 LYS A 42 2.133 -6.138 4.079 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.637 -6.974 3.744 1.00 0.00 H new ATOM 0 HE2 LYS A 42 1.855 -7.430 6.206 1.00 0.00 H new ATOM 0 HE3 LYS A 42 2.005 -8.519 4.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 3.518 -9.370 6.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 4.521 -8.422 5.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 4.030 -7.841 6.890 1.00 0.00 H new ATOM 646 N TYR A 43 4.851 -1.446 3.732 1.00 0.00 N ATOM 647 CA TYR A 43 5.450 -0.473 2.802 1.00 0.00 C ATOM 648 C TYR A 43 6.067 0.699 3.551 1.00 0.00 C ATOM 649 O TYR A 43 7.082 1.248 3.109 1.00 0.00 O ATOM 650 CB TYR A 43 4.366 0.012 1.803 1.00 0.00 C ATOM 651 CG TYR A 43 3.635 -1.195 1.141 1.00 0.00 C ATOM 652 CD1 TYR A 43 4.361 -2.315 0.653 1.00 0.00 C ATOM 653 CD2 TYR A 43 2.224 -1.192 0.994 1.00 0.00 C ATOM 654 CE1 TYR A 43 3.689 -3.390 0.054 1.00 0.00 C ATOM 655 CE2 TYR A 43 1.572 -2.281 0.391 1.00 0.00 C ATOM 656 CZ TYR A 43 2.304 -3.374 -0.074 1.00 0.00 C ATOM 657 OH TYR A 43 1.654 -4.440 -0.661 1.00 0.00 O ATOM 0 H TYR A 43 3.831 -1.443 3.762 1.00 0.00 H new ATOM 0 HA TYR A 43 6.255 -0.959 2.250 1.00 0.00 H new ATOM 0 HB2 TYR A 43 3.642 0.639 2.323 1.00 0.00 H new ATOM 0 HB3 TYR A 43 4.827 0.629 1.032 1.00 0.00 H new ATOM 0 HD1 TYR A 43 5.437 -2.338 0.744 1.00 0.00 H new ATOM 0 HD2 TYR A 43 1.648 -0.349 1.347 1.00 0.00 H new ATOM 0 HE1 TYR A 43 4.251 -4.237 -0.311 1.00 0.00 H new ATOM 0 HE2 TYR A 43 0.497 -2.272 0.287 1.00 0.00 H new ATOM 0 HH TYR A 43 0.689 -4.270 -0.671 1.00 0.00 H new ATOM 667 N ASP A 44 5.485 1.055 4.705 1.00 0.00 N ATOM 668 CA ASP A 44 6.003 2.151 5.554 1.00 0.00 C ATOM 669 C ASP A 44 6.669 1.531 6.792 1.00 0.00 C ATOM 670 O ASP A 44 5.986 1.007 7.677 1.00 0.00 O ATOM 671 CB ASP A 44 4.847 3.114 5.966 1.00 0.00 C ATOM 672 CG ASP A 44 3.919 3.421 4.779 1.00 0.00 C ATOM 673 OD1 ASP A 44 3.368 2.492 4.220 1.00 0.00 O ATOM 674 OD2 ASP A 44 3.779 4.590 4.441 1.00 0.00 O ATOM 0 H ASP A 44 4.651 0.601 5.078 1.00 0.00 H new ATOM 0 HA ASP A 44 6.736 2.738 5.001 1.00 0.00 H new ATOM 0 HB2 ASP A 44 4.269 2.666 6.774 1.00 0.00 H new ATOM 0 HB3 ASP A 44 5.266 4.043 6.351 1.00 0.00 H new ATOM 679 N GLN A 45 8.010 1.529 6.801 1.00 0.00 N ATOM 680 CA GLN A 45 8.769 0.896 7.882 1.00 0.00 C ATOM 681 C GLN A 45 8.466 1.529 9.246 1.00 0.00 C ATOM 682 O GLN A 45 8.171 0.807 10.204 1.00 0.00 O ATOM 683 CB GLN A 45 10.287 1.034 7.559 1.00 0.00 C ATOM 684 CG GLN A 45 10.617 0.439 6.156 1.00 0.00 C ATOM 685 CD GLN A 45 10.284 -1.051 6.076 1.00 0.00 C ATOM 686 OE1 GLN A 45 11.142 -1.897 6.330 1.00 0.00 O ATOM 687 NE2 GLN A 45 9.072 -1.416 5.758 1.00 0.00 N ATOM 0 H GLN A 45 8.586 1.956 6.075 1.00 0.00 H new ATOM 0 HA GLN A 45 8.479 -0.153 7.945 1.00 0.00 H new ATOM 0 HB2 GLN A 45 10.575 2.085 7.589 1.00 0.00 H new ATOM 0 HB3 GLN A 45 10.873 0.521 8.322 1.00 0.00 H new ATOM 0 HG2 GLN A 45 10.056 0.978 5.392 1.00 0.00 H new ATOM 0 HG3 GLN A 45 11.675 0.587 5.939 1.00 0.00 H new ATOM 0 HE21 GLN A 45 8.365 -0.711 5.549 1.00 0.00 H new ATOM 0 HE22 GLN A 45 8.831 -2.406 5.719 1.00 0.00 H new ATOM 696 N ASP A 46 8.534 2.873 9.359 1.00 0.00 N ATOM 697 CA ASP A 46 8.263 3.582 10.623 1.00 0.00 C ATOM 698 C ASP A 46 6.886 4.266 10.593 1.00 0.00 C ATOM 699 O ASP A 46 6.487 4.901 11.571 1.00 0.00 O ATOM 700 CB ASP A 46 9.379 4.646 10.795 1.00 0.00 C ATOM 701 CG ASP A 46 10.760 3.969 10.799 1.00 0.00 C ATOM 702 OD1 ASP A 46 10.866 2.876 11.333 1.00 0.00 O ATOM 703 OD2 ASP A 46 11.691 4.551 10.260 1.00 0.00 O ATOM 0 H ASP A 46 8.776 3.490 8.583 1.00 0.00 H new ATOM 0 HA ASP A 46 8.255 2.877 11.454 1.00 0.00 H new ATOM 0 HB2 ASP A 46 9.325 5.375 9.986 1.00 0.00 H new ATOM 0 HB3 ASP A 46 9.231 5.192 11.726 1.00 0.00 H new ATOM 708 N GLY A 47 6.170 4.157 9.465 1.00 0.00 N ATOM 709 CA GLY A 47 4.845 4.793 9.317 1.00 0.00 C ATOM 710 C GLY A 47 4.884 6.287 9.615 1.00 0.00 C ATOM 711 O GLY A 47 3.854 6.878 9.921 1.00 0.00 O ATOM 0 H GLY A 47 6.480 3.638 8.644 1.00 0.00 H new ATOM 0 HA2 GLY A 47 4.481 4.637 8.302 1.00 0.00 H new ATOM 0 HA3 GLY A 47 4.135 4.309 9.988 1.00 0.00 H new ATOM 715 N ASP A 48 6.087 6.884 9.529 1.00 0.00 N ATOM 716 CA ASP A 48 6.307 8.329 9.788 1.00 0.00 C ATOM 717 C ASP A 48 6.849 9.052 8.555 1.00 0.00 C ATOM 718 O ASP A 48 6.933 10.283 8.549 1.00 0.00 O ATOM 719 CB ASP A 48 7.305 8.470 10.964 1.00 0.00 C ATOM 720 CG ASP A 48 7.452 9.939 11.401 1.00 0.00 C ATOM 721 OD1 ASP A 48 6.468 10.491 11.871 1.00 0.00 O ATOM 722 OD2 ASP A 48 8.532 10.487 11.252 1.00 0.00 O ATOM 0 H ASP A 48 6.939 6.382 9.278 1.00 0.00 H new ATOM 0 HA ASP A 48 5.351 8.789 10.037 1.00 0.00 H new ATOM 0 HB2 ASP A 48 6.963 7.870 11.807 1.00 0.00 H new ATOM 0 HB3 ASP A 48 8.278 8.078 10.667 1.00 0.00 H new ATOM 727 N GLN A 49 7.265 8.277 7.540 1.00 0.00 N ATOM 728 CA GLN A 49 7.869 8.822 6.302 1.00 0.00 C ATOM 729 C GLN A 49 7.017 8.484 5.069 1.00 0.00 C ATOM 730 O GLN A 49 6.320 7.469 5.024 1.00 0.00 O ATOM 731 CB GLN A 49 9.336 8.266 6.152 1.00 0.00 C ATOM 732 CG GLN A 49 9.425 6.732 6.428 1.00 0.00 C ATOM 733 CD GLN A 49 8.606 5.932 5.414 1.00 0.00 C ATOM 734 OE1 GLN A 49 8.652 6.219 4.217 1.00 0.00 O ATOM 735 NE2 GLN A 49 7.851 4.950 5.819 1.00 0.00 N ATOM 0 H GLN A 49 7.195 7.259 7.549 1.00 0.00 H new ATOM 0 HA GLN A 49 7.905 9.909 6.374 1.00 0.00 H new ATOM 0 HB2 GLN A 49 9.698 8.472 5.145 1.00 0.00 H new ATOM 0 HB3 GLN A 49 9.994 8.795 6.842 1.00 0.00 H new ATOM 0 HG2 GLN A 49 10.467 6.414 6.388 1.00 0.00 H new ATOM 0 HG3 GLN A 49 9.066 6.521 7.435 1.00 0.00 H new ATOM 0 HE21 GLN A 49 7.812 4.712 6.810 1.00 0.00 H new ATOM 0 HE22 GLN A 49 7.299 4.420 5.145 1.00 0.00 H new ATOM 744 N GLU A 50 7.121 9.358 4.061 1.00 0.00 N ATOM 745 CA GLU A 50 6.438 9.238 2.783 1.00 0.00 C ATOM 746 C GLU A 50 7.158 8.191 1.944 1.00 0.00 C ATOM 747 O GLU A 50 8.367 7.992 2.098 1.00 0.00 O ATOM 748 CB GLU A 50 6.390 10.603 2.054 1.00 0.00 C ATOM 749 CG GLU A 50 5.569 11.630 2.887 1.00 0.00 C ATOM 750 CD GLU A 50 5.513 12.983 2.167 1.00 0.00 C ATOM 751 OE1 GLU A 50 6.547 13.412 1.689 1.00 0.00 O ATOM 752 OE2 GLU A 50 4.439 13.564 2.110 1.00 0.00 O ATOM 0 H GLU A 50 7.704 10.193 4.122 1.00 0.00 H new ATOM 0 HA GLU A 50 5.406 8.925 2.945 1.00 0.00 H new ATOM 0 HB2 GLU A 50 7.402 10.976 1.899 1.00 0.00 H new ATOM 0 HB3 GLU A 50 5.941 10.481 1.068 1.00 0.00 H new ATOM 0 HG2 GLU A 50 4.558 11.254 3.046 1.00 0.00 H new ATOM 0 HG3 GLU A 50 6.021 11.753 3.871 1.00 0.00 H new ATOM 759 N LEU A 51 6.401 7.485 1.099 1.00 0.00 N ATOM 760 CA LEU A 51 6.972 6.402 0.285 1.00 0.00 C ATOM 761 C LEU A 51 7.458 6.965 -1.056 1.00 0.00 C ATOM 762 O LEU A 51 6.696 7.545 -1.828 1.00 0.00 O ATOM 763 CB LEU A 51 5.859 5.356 0.002 1.00 0.00 C ATOM 764 CG LEU A 51 5.242 4.795 1.323 1.00 0.00 C ATOM 765 CD1 LEU A 51 4.089 3.803 0.975 1.00 0.00 C ATOM 766 CD2 LEU A 51 6.323 4.079 2.198 1.00 0.00 C ATOM 0 H LEU A 51 5.402 7.639 0.960 1.00 0.00 H new ATOM 0 HA LEU A 51 7.807 5.946 0.818 1.00 0.00 H new ATOM 0 HB2 LEU A 51 5.074 5.814 -0.600 1.00 0.00 H new ATOM 0 HB3 LEU A 51 6.272 4.535 -0.584 1.00 0.00 H new ATOM 0 HG LEU A 51 4.847 5.630 1.902 1.00 0.00 H new ATOM 0 HD11 LEU A 51 3.657 3.410 1.895 1.00 0.00 H new ATOM 0 HD12 LEU A 51 3.319 4.325 0.407 1.00 0.00 H new ATOM 0 HD13 LEU A 51 4.484 2.980 0.380 1.00 0.00 H new ATOM 0 HD21 LEU A 51 5.861 3.700 3.110 1.00 0.00 H new ATOM 0 HD22 LEU A 51 6.753 3.249 1.638 1.00 0.00 H new ATOM 0 HD23 LEU A 51 7.109 4.788 2.457 1.00 0.00 H new ATOM 778 N THR A 52 8.772 6.844 -1.268 1.00 0.00 N ATOM 779 CA THR A 52 9.442 7.371 -2.434 1.00 0.00 C ATOM 780 C THR A 52 9.233 6.431 -3.576 1.00 0.00 C ATOM 781 O THR A 52 8.530 5.432 -3.457 1.00 0.00 O ATOM 782 CB THR A 52 10.949 7.591 -2.122 1.00 0.00 C ATOM 783 OG1 THR A 52 11.620 8.018 -3.297 1.00 0.00 O ATOM 784 CG2 THR A 52 11.615 6.297 -1.605 1.00 0.00 C ATOM 0 H THR A 52 9.398 6.369 -0.618 1.00 0.00 H new ATOM 0 HA THR A 52 9.027 8.340 -2.711 1.00 0.00 H new ATOM 0 HB THR A 52 11.022 8.351 -1.344 1.00 0.00 H new ATOM 0 HG1 THR A 52 11.268 8.889 -3.576 1.00 0.00 H new ATOM 0 HG21 THR A 52 12.668 6.488 -1.397 1.00 0.00 H new ATOM 0 HG22 THR A 52 11.118 5.972 -0.691 1.00 0.00 H new ATOM 0 HG23 THR A 52 11.530 5.517 -2.361 1.00 0.00 H new ATOM 792 N GLU A 53 9.832 6.790 -4.686 1.00 0.00 N ATOM 793 CA GLU A 53 9.705 6.021 -5.903 1.00 0.00 C ATOM 794 C GLU A 53 10.315 4.634 -5.727 1.00 0.00 C ATOM 795 O GLU A 53 9.650 3.641 -5.943 1.00 0.00 O ATOM 796 CB GLU A 53 10.385 6.766 -7.073 1.00 0.00 C ATOM 797 CG GLU A 53 9.704 8.142 -7.310 1.00 0.00 C ATOM 798 CD GLU A 53 10.384 8.873 -8.476 1.00 0.00 C ATOM 799 OE1 GLU A 53 11.604 8.855 -8.516 1.00 0.00 O ATOM 800 OE2 GLU A 53 9.682 9.421 -9.307 1.00 0.00 O ATOM 0 H GLU A 53 10.419 7.620 -4.772 1.00 0.00 H new ATOM 0 HA GLU A 53 8.646 5.901 -6.131 1.00 0.00 H new ATOM 0 HB2 GLU A 53 11.443 6.910 -6.854 1.00 0.00 H new ATOM 0 HB3 GLU A 53 10.326 6.163 -7.979 1.00 0.00 H new ATOM 0 HG2 GLU A 53 8.645 8.000 -7.527 1.00 0.00 H new ATOM 0 HG3 GLU A 53 9.765 8.747 -6.406 1.00 0.00 H new ATOM 807 N HIS A 54 11.606 4.575 -5.393 1.00 0.00 N ATOM 808 CA HIS A 54 12.290 3.266 -5.315 1.00 0.00 C ATOM 809 C HIS A 54 11.520 2.332 -4.382 1.00 0.00 C ATOM 810 O HIS A 54 11.198 1.210 -4.773 1.00 0.00 O ATOM 811 CB HIS A 54 13.730 3.460 -4.792 1.00 0.00 C ATOM 812 CG HIS A 54 14.473 4.397 -5.703 1.00 0.00 C ATOM 813 ND1 HIS A 54 14.953 3.997 -6.938 1.00 0.00 N ATOM 814 CD2 HIS A 54 14.812 5.720 -5.576 1.00 0.00 C ATOM 815 CE1 HIS A 54 15.549 5.060 -7.504 1.00 0.00 C ATOM 816 NE2 HIS A 54 15.492 6.138 -6.716 1.00 0.00 N ATOM 0 H HIS A 54 12.189 5.384 -5.177 1.00 0.00 H new ATOM 0 HA HIS A 54 12.328 2.823 -6.310 1.00 0.00 H new ATOM 0 HB2 HIS A 54 13.709 3.861 -3.779 1.00 0.00 H new ATOM 0 HB3 HIS A 54 14.243 2.500 -4.744 1.00 0.00 H new ATOM 0 HD2 HIS A 54 14.586 6.342 -4.722 1.00 0.00 H new ATOM 0 HE1 HIS A 54 16.017 5.045 -8.477 1.00 0.00 H new ATOM 0 HE2 HIS A 54 15.866 7.067 -6.909 1.00 0.00 H new ATOM 824 N GLU A 55 11.182 2.792 -3.172 1.00 0.00 N ATOM 825 CA GLU A 55 10.419 1.965 -2.236 1.00 0.00 C ATOM 826 C GLU A 55 9.063 1.591 -2.850 1.00 0.00 C ATOM 827 O GLU A 55 8.684 0.427 -2.826 1.00 0.00 O ATOM 828 CB GLU A 55 10.218 2.753 -0.911 1.00 0.00 C ATOM 829 CG GLU A 55 9.596 1.859 0.210 1.00 0.00 C ATOM 830 CD GLU A 55 10.552 0.731 0.626 1.00 0.00 C ATOM 831 OE1 GLU A 55 11.755 0.936 0.549 1.00 0.00 O ATOM 832 OE2 GLU A 55 10.068 -0.314 1.027 1.00 0.00 O ATOM 0 H GLU A 55 11.422 3.720 -2.823 1.00 0.00 H new ATOM 0 HA GLU A 55 10.965 1.045 -2.028 1.00 0.00 H new ATOM 0 HB2 GLU A 55 11.177 3.145 -0.573 1.00 0.00 H new ATOM 0 HB3 GLU A 55 9.570 3.610 -1.093 1.00 0.00 H new ATOM 0 HG2 GLU A 55 9.358 2.474 1.078 1.00 0.00 H new ATOM 0 HG3 GLU A 55 8.658 1.431 -0.143 1.00 0.00 H new ATOM 839 N HIS A 56 8.347 2.598 -3.395 1.00 0.00 N ATOM 840 CA HIS A 56 7.023 2.381 -4.006 1.00 0.00 C ATOM 841 C HIS A 56 7.102 1.424 -5.218 1.00 0.00 C ATOM 842 O HIS A 56 6.329 0.484 -5.305 1.00 0.00 O ATOM 843 CB HIS A 56 6.395 3.743 -4.427 1.00 0.00 C ATOM 844 CG HIS A 56 5.009 3.531 -5.002 1.00 0.00 C ATOM 845 ND1 HIS A 56 3.963 3.076 -4.218 1.00 0.00 N ATOM 846 CD2 HIS A 56 4.504 3.650 -6.272 1.00 0.00 C ATOM 847 CE1 HIS A 56 2.893 2.930 -5.012 1.00 0.00 C ATOM 848 NE2 HIS A 56 3.165 3.268 -6.279 1.00 0.00 N ATOM 0 H HIS A 56 8.665 3.567 -3.423 1.00 0.00 H new ATOM 0 HA HIS A 56 6.385 1.910 -3.258 1.00 0.00 H new ATOM 0 HB2 HIS A 56 6.340 4.407 -3.565 1.00 0.00 H new ATOM 0 HB3 HIS A 56 7.031 4.231 -5.165 1.00 0.00 H new ATOM 0 HD2 HIS A 56 5.060 3.988 -7.134 1.00 0.00 H new ATOM 0 HE1 HIS A 56 1.929 2.582 -4.671 1.00 0.00 H new ATOM 0 HE2 HIS A 56 2.529 3.250 -7.076 1.00 0.00 H new ATOM 856 N GLN A 57 8.015 1.671 -6.169 1.00 0.00 N ATOM 857 CA GLN A 57 8.145 0.821 -7.368 1.00 0.00 C ATOM 858 C GLN A 57 8.557 -0.622 -6.991 1.00 0.00 C ATOM 859 O GLN A 57 8.136 -1.571 -7.659 1.00 0.00 O ATOM 860 CB GLN A 57 9.181 1.484 -8.343 1.00 0.00 C ATOM 861 CG GLN A 57 8.486 2.436 -9.376 1.00 0.00 C ATOM 862 CD GLN A 57 7.503 3.423 -8.730 1.00 0.00 C ATOM 863 OE1 GLN A 57 6.449 3.715 -9.297 1.00 0.00 O ATOM 864 NE2 GLN A 57 7.793 3.958 -7.590 1.00 0.00 N ATOM 0 H GLN A 57 8.674 2.449 -6.134 1.00 0.00 H new ATOM 0 HA GLN A 57 7.180 0.745 -7.869 1.00 0.00 H new ATOM 0 HB2 GLN A 57 9.913 2.048 -7.765 1.00 0.00 H new ATOM 0 HB3 GLN A 57 9.727 0.706 -8.877 1.00 0.00 H new ATOM 0 HG2 GLN A 57 9.251 2.996 -9.914 1.00 0.00 H new ATOM 0 HG3 GLN A 57 7.954 1.834 -10.113 1.00 0.00 H new ATOM 0 HE21 GLN A 57 8.666 3.716 -7.120 1.00 0.00 H new ATOM 0 HE22 GLN A 57 7.149 4.622 -7.160 1.00 0.00 H new ATOM 873 N GLN A 58 9.381 -0.780 -5.941 1.00 0.00 N ATOM 874 CA GLN A 58 9.836 -2.124 -5.507 1.00 0.00 C ATOM 875 C GLN A 58 8.632 -2.973 -5.076 1.00 0.00 C ATOM 876 O GLN A 58 8.412 -4.074 -5.604 1.00 0.00 O ATOM 877 CB GLN A 58 10.838 -1.950 -4.308 1.00 0.00 C ATOM 878 CG GLN A 58 12.288 -1.682 -4.813 1.00 0.00 C ATOM 879 CD GLN A 58 13.237 -1.378 -3.646 1.00 0.00 C ATOM 880 OE1 GLN A 58 12.833 -1.378 -2.480 1.00 0.00 O ATOM 881 NE2 GLN A 58 14.487 -1.116 -3.901 1.00 0.00 N ATOM 0 H GLN A 58 9.745 -0.009 -5.380 1.00 0.00 H new ATOM 0 HA GLN A 58 10.334 -2.633 -6.332 1.00 0.00 H new ATOM 0 HB2 GLN A 58 10.512 -1.123 -3.677 1.00 0.00 H new ATOM 0 HB3 GLN A 58 10.827 -2.847 -3.689 1.00 0.00 H new ATOM 0 HG2 GLN A 58 12.650 -2.551 -5.363 1.00 0.00 H new ATOM 0 HG3 GLN A 58 12.284 -0.843 -5.509 1.00 0.00 H new ATOM 0 HE21 GLN A 58 14.822 -1.116 -4.864 1.00 0.00 H new ATOM 0 HE22 GLN A 58 15.131 -0.911 -3.137 1.00 0.00 H new ATOM 890 N MET A 59 7.835 -2.455 -4.127 1.00 0.00 N ATOM 891 CA MET A 59 6.656 -3.165 -3.656 1.00 0.00 C ATOM 892 C MET A 59 5.670 -3.356 -4.810 1.00 0.00 C ATOM 893 O MET A 59 4.923 -4.332 -4.822 1.00 0.00 O ATOM 894 CB MET A 59 5.961 -2.408 -2.488 1.00 0.00 C ATOM 895 CG MET A 59 5.616 -0.950 -2.889 1.00 0.00 C ATOM 896 SD MET A 59 4.518 -0.184 -1.674 1.00 0.00 S ATOM 897 CE MET A 59 2.933 -0.710 -2.395 1.00 0.00 C ATOM 0 H MET A 59 7.992 -1.552 -3.679 1.00 0.00 H new ATOM 0 HA MET A 59 6.977 -4.137 -3.282 1.00 0.00 H new ATOM 0 HB2 MET A 59 5.050 -2.934 -2.202 1.00 0.00 H new ATOM 0 HB3 MET A 59 6.614 -2.403 -1.615 1.00 0.00 H new ATOM 0 HG2 MET A 59 6.533 -0.366 -2.974 1.00 0.00 H new ATOM 0 HG3 MET A 59 5.140 -0.942 -3.870 1.00 0.00 H new ATOM 0 HE1 MET A 59 2.113 -0.348 -1.774 1.00 0.00 H new ATOM 0 HE2 MET A 59 2.836 -0.299 -3.400 1.00 0.00 H new ATOM 0 HE3 MET A 59 2.899 -1.798 -2.443 1.00 0.00 H new ATOM 907 N ARG A 60 5.597 -2.362 -5.743 1.00 0.00 N ATOM 908 CA ARG A 60 4.612 -2.441 -6.805 1.00 0.00 C ATOM 909 C ARG A 60 4.839 -3.712 -7.616 1.00 0.00 C ATOM 910 O ARG A 60 3.901 -4.472 -7.860 1.00 0.00 O ATOM 911 CB ARG A 60 4.769 -1.191 -7.693 1.00 0.00 C ATOM 912 CG ARG A 60 3.603 -1.086 -8.697 1.00 0.00 C ATOM 913 CD ARG A 60 3.783 0.143 -9.603 1.00 0.00 C ATOM 914 NE ARG A 60 4.982 -0.025 -10.438 1.00 0.00 N ATOM 915 CZ ARG A 60 5.404 0.922 -11.293 1.00 0.00 C ATOM 916 NH1 ARG A 60 4.763 2.058 -11.405 1.00 0.00 N ATOM 917 NH2 ARG A 60 6.467 0.709 -12.021 1.00 0.00 N ATOM 0 H ARG A 60 6.195 -1.536 -5.764 1.00 0.00 H new ATOM 0 HA ARG A 60 3.602 -2.476 -6.397 1.00 0.00 H new ATOM 0 HB2 ARG A 60 4.800 -0.297 -7.070 1.00 0.00 H new ATOM 0 HB3 ARG A 60 5.716 -1.238 -8.231 1.00 0.00 H new ATOM 0 HG2 ARG A 60 3.556 -1.990 -9.305 1.00 0.00 H new ATOM 0 HG3 ARG A 60 2.658 -1.014 -8.159 1.00 0.00 H new ATOM 0 HD2 ARG A 60 2.904 0.273 -10.235 1.00 0.00 H new ATOM 0 HD3 ARG A 60 3.875 1.044 -8.996 1.00 0.00 H new ATOM 0 HE ARG A 60 5.513 -0.893 -10.365 1.00 0.00 H new ATOM 0 HH11 ARG A 60 3.932 2.233 -10.839 1.00 0.00 H new ATOM 0 HH12 ARG A 60 5.094 2.768 -12.058 1.00 0.00 H new ATOM 0 HH21 ARG A 60 6.973 -0.173 -11.939 1.00 0.00 H new ATOM 0 HH22 ARG A 60 6.791 1.425 -12.671 1.00 0.00 H new ATOM 931 N ASP A 61 6.094 -3.951 -8.011 1.00 0.00 N ATOM 932 CA ASP A 61 6.452 -5.142 -8.767 1.00 0.00 C ATOM 933 C ASP A 61 6.113 -6.390 -7.946 1.00 0.00 C ATOM 934 O ASP A 61 5.678 -7.391 -8.496 1.00 0.00 O ATOM 935 CB ASP A 61 7.975 -5.108 -9.059 1.00 0.00 C ATOM 936 CG ASP A 61 8.337 -3.935 -9.977 1.00 0.00 C ATOM 937 OD1 ASP A 61 7.577 -3.667 -10.894 1.00 0.00 O ATOM 938 OD2 ASP A 61 9.377 -3.331 -9.759 1.00 0.00 O ATOM 0 H ASP A 61 6.878 -3.328 -7.815 1.00 0.00 H new ATOM 0 HA ASP A 61 5.896 -5.170 -9.704 1.00 0.00 H new ATOM 0 HB2 ASP A 61 8.526 -5.024 -8.122 1.00 0.00 H new ATOM 0 HB3 ASP A 61 8.280 -6.045 -9.525 1.00 0.00 H new ATOM 943 N ASP A 62 6.297 -6.305 -6.613 1.00 0.00 N ATOM 944 CA ASP A 62 5.998 -7.441 -5.727 1.00 0.00 C ATOM 945 C ASP A 62 4.491 -7.657 -5.672 1.00 0.00 C ATOM 946 O ASP A 62 4.015 -8.791 -5.616 1.00 0.00 O ATOM 947 CB ASP A 62 6.554 -7.180 -4.304 1.00 0.00 C ATOM 948 CG ASP A 62 6.418 -8.429 -3.412 1.00 0.00 C ATOM 949 OD1 ASP A 62 7.144 -9.381 -3.650 1.00 0.00 O ATOM 950 OD2 ASP A 62 5.593 -8.412 -2.511 1.00 0.00 O ATOM 0 H ASP A 62 6.646 -5.474 -6.135 1.00 0.00 H new ATOM 0 HA ASP A 62 6.477 -8.337 -6.122 1.00 0.00 H new ATOM 0 HB2 ASP A 62 7.602 -6.889 -4.369 1.00 0.00 H new ATOM 0 HB3 ASP A 62 6.019 -6.346 -3.850 1.00 0.00 H new ATOM 955 N LEU A 63 3.746 -6.539 -5.665 1.00 0.00 N ATOM 956 CA LEU A 63 2.283 -6.591 -5.587 1.00 0.00 C ATOM 957 C LEU A 63 1.689 -7.301 -6.809 1.00 0.00 C ATOM 958 O LEU A 63 0.876 -8.219 -6.668 1.00 0.00 O ATOM 959 CB LEU A 63 1.705 -5.141 -5.489 1.00 0.00 C ATOM 960 CG LEU A 63 0.205 -5.153 -4.961 1.00 0.00 C ATOM 961 CD1 LEU A 63 0.173 -5.159 -3.402 1.00 0.00 C ATOM 962 CD2 LEU A 63 -0.587 -3.925 -5.495 1.00 0.00 C ATOM 0 H LEU A 63 4.133 -5.596 -5.712 1.00 0.00 H new ATOM 0 HA LEU A 63 2.010 -7.156 -4.696 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.324 -4.545 -4.819 1.00 0.00 H new ATOM 0 HB3 LEU A 63 1.745 -4.664 -6.468 1.00 0.00 H new ATOM 0 HG LEU A 63 -0.269 -6.061 -5.333 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -0.862 -5.167 -3.059 1.00 0.00 H new ATOM 0 HD12 LEU A 63 0.685 -6.047 -3.031 1.00 0.00 H new ATOM 0 HD13 LEU A 63 0.673 -4.267 -3.024 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -1.609 -3.959 -5.118 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -0.106 -3.007 -5.157 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -0.601 -3.947 -6.585 1.00 0.00 H new ATOM 974 N GLU A 64 2.108 -6.876 -8.018 1.00 0.00 N ATOM 975 CA GLU A 64 1.604 -7.485 -9.260 1.00 0.00 C ATOM 976 C GLU A 64 1.893 -8.997 -9.259 1.00 0.00 C ATOM 977 O GLU A 64 1.021 -9.822 -9.565 1.00 0.00 O ATOM 978 CB GLU A 64 2.295 -6.798 -10.468 1.00 0.00 C ATOM 979 CG GLU A 64 1.882 -5.299 -10.553 1.00 0.00 C ATOM 980 CD GLU A 64 2.598 -4.603 -11.719 1.00 0.00 C ATOM 981 OE1 GLU A 64 3.778 -4.857 -11.897 1.00 0.00 O ATOM 982 OE2 GLU A 64 1.958 -3.824 -12.410 1.00 0.00 O ATOM 0 H GLU A 64 2.784 -6.125 -8.158 1.00 0.00 H new ATOM 0 HA GLU A 64 0.525 -7.346 -9.333 1.00 0.00 H new ATOM 0 HB2 GLU A 64 3.378 -6.878 -10.369 1.00 0.00 H new ATOM 0 HB3 GLU A 64 2.021 -7.310 -11.391 1.00 0.00 H new ATOM 0 HG2 GLU A 64 0.803 -5.221 -10.684 1.00 0.00 H new ATOM 0 HG3 GLU A 64 2.126 -4.796 -9.617 1.00 0.00 H new ATOM 989 N LYS A 65 3.124 -9.344 -8.882 1.00 0.00 N ATOM 990 CA LYS A 65 3.563 -10.743 -8.818 1.00 0.00 C ATOM 991 C LYS A 65 2.635 -11.549 -7.894 1.00 0.00 C ATOM 992 O LYS A 65 2.318 -12.703 -8.178 1.00 0.00 O ATOM 993 CB LYS A 65 5.024 -10.816 -8.291 1.00 0.00 C ATOM 994 CG LYS A 65 6.047 -10.404 -9.394 1.00 0.00 C ATOM 995 CD LYS A 65 7.499 -10.360 -8.827 1.00 0.00 C ATOM 996 CE LYS A 65 7.976 -11.756 -8.333 1.00 0.00 C ATOM 997 NZ LYS A 65 9.448 -11.724 -8.147 1.00 0.00 N ATOM 0 H LYS A 65 3.842 -8.671 -8.614 1.00 0.00 H new ATOM 0 HA LYS A 65 3.522 -11.170 -9.820 1.00 0.00 H new ATOM 0 HB2 LYS A 65 5.134 -10.161 -7.427 1.00 0.00 H new ATOM 0 HB3 LYS A 65 5.240 -11.829 -7.952 1.00 0.00 H new ATOM 0 HG2 LYS A 65 5.998 -11.111 -10.222 1.00 0.00 H new ATOM 0 HG3 LYS A 65 5.780 -9.426 -9.794 1.00 0.00 H new ATOM 0 HD2 LYS A 65 8.178 -9.997 -9.598 1.00 0.00 H new ATOM 0 HD3 LYS A 65 7.544 -9.649 -8.002 1.00 0.00 H new ATOM 0 HE2 LYS A 65 7.483 -12.012 -7.395 1.00 0.00 H new ATOM 0 HE3 LYS A 65 7.704 -12.525 -9.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 9.776 -12.654 -7.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 9.907 -11.496 -9.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 9.693 -11.000 -7.442 1.00 0.00 H new ATOM 1011 N GLU A 66 2.203 -10.922 -6.788 1.00 0.00 N ATOM 1012 CA GLU A 66 1.308 -11.580 -5.815 1.00 0.00 C ATOM 1013 C GLU A 66 0.021 -12.038 -6.529 1.00 0.00 C ATOM 1014 O GLU A 66 -0.487 -13.124 -6.264 1.00 0.00 O ATOM 1015 CB GLU A 66 1.001 -10.604 -4.574 1.00 0.00 C ATOM 1016 CG GLU A 66 -0.499 -10.144 -4.473 1.00 0.00 C ATOM 1017 CD GLU A 66 -0.727 -9.232 -3.258 1.00 0.00 C ATOM 1018 OE1 GLU A 66 -0.910 -9.765 -2.174 1.00 0.00 O ATOM 1019 OE2 GLU A 66 -0.733 -8.025 -3.432 1.00 0.00 O ATOM 0 H GLU A 66 2.456 -9.965 -6.544 1.00 0.00 H new ATOM 0 HA GLU A 66 1.799 -12.463 -5.405 1.00 0.00 H new ATOM 0 HB2 GLU A 66 1.277 -11.112 -3.650 1.00 0.00 H new ATOM 0 HB3 GLU A 66 1.636 -9.721 -4.654 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -0.781 -9.616 -5.384 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -1.145 -11.019 -4.399 1.00 0.00 H new ATOM 1026 N ARG A 67 -0.516 -11.151 -7.379 1.00 0.00 N ATOM 1027 CA ARG A 67 -1.792 -11.422 -8.075 1.00 0.00 C ATOM 1028 C ARG A 67 -1.728 -12.719 -8.901 1.00 0.00 C ATOM 1029 O ARG A 67 -2.557 -13.616 -8.731 1.00 0.00 O ATOM 1030 CB ARG A 67 -2.171 -10.235 -9.006 1.00 0.00 C ATOM 1031 CG ARG A 67 -2.249 -8.912 -8.197 1.00 0.00 C ATOM 1032 CD ARG A 67 -2.717 -7.751 -9.109 1.00 0.00 C ATOM 1033 NE ARG A 67 -1.790 -7.585 -10.238 1.00 0.00 N ATOM 1034 CZ ARG A 67 -2.012 -6.712 -11.235 1.00 0.00 C ATOM 1035 NH1 ARG A 67 -3.093 -5.973 -11.245 1.00 0.00 N ATOM 1036 NH2 ARG A 67 -1.145 -6.602 -12.205 1.00 0.00 N ATOM 0 H ARG A 67 -0.096 -10.249 -7.603 1.00 0.00 H new ATOM 0 HA ARG A 67 -2.556 -11.542 -7.307 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -1.432 -10.139 -9.801 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -3.130 -10.433 -9.485 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -2.940 -9.029 -7.362 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -1.272 -8.679 -7.773 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -3.721 -7.954 -9.481 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -2.770 -6.826 -8.534 1.00 0.00 H new ATOM 0 HE ARG A 67 -0.945 -8.155 -10.266 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -3.775 -6.057 -10.492 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -3.253 -5.313 -12.006 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -0.303 -7.178 -12.204 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -1.310 -5.941 -12.964 1.00 0.00 H new ATOM 1050 N GLU A 68 -0.734 -12.803 -9.785 1.00 0.00 N ATOM 1051 CA GLU A 68 -0.550 -13.993 -10.646 1.00 0.00 C ATOM 1052 C GLU A 68 -0.137 -15.204 -9.799 1.00 0.00 C ATOM 1053 O GLU A 68 -0.457 -16.346 -10.145 1.00 0.00 O ATOM 1054 CB GLU A 68 0.515 -13.697 -11.742 1.00 0.00 C ATOM 1055 CG GLU A 68 1.827 -13.184 -11.097 1.00 0.00 C ATOM 1056 CD GLU A 68 2.898 -12.903 -12.162 1.00 0.00 C ATOM 1057 OE1 GLU A 68 2.547 -12.367 -13.199 1.00 0.00 O ATOM 1058 OE2 GLU A 68 4.052 -13.222 -11.917 1.00 0.00 O ATOM 0 H GLU A 68 -0.041 -12.069 -9.931 1.00 0.00 H new ATOM 0 HA GLU A 68 -1.495 -14.227 -11.136 1.00 0.00 H new ATOM 0 HB2 GLU A 68 0.715 -14.601 -12.317 1.00 0.00 H new ATOM 0 HB3 GLU A 68 0.131 -12.953 -12.440 1.00 0.00 H new ATOM 0 HG2 GLU A 68 1.626 -12.274 -10.531 1.00 0.00 H new ATOM 0 HG3 GLU A 68 2.200 -13.924 -10.389 1.00 0.00 H new