USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 306 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 38 MET CE :methyl -150:sc= -0.506 (180deg=-1.74) USER MOD Set 1.2: A 46 CYS SG : rot 60:sc= -1.25 USER MOD Single : A 12 THR OG1 : rot -115:sc= 0.635 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl -134:sc= -0.0836 (180deg=-0.974) USER MOD Single : A 26 CYS SG : rot 177:sc= -2.02! USER MOD Single : A 30 ASN :FLIP amide:sc= -1.42 F(o=-4.5!,f=-1.4) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 ASN :FLIP amide:sc= -0.808 F(o=-1.9!,f=-0.81) USER MOD Single : A 37 GLN : amide:sc= -2.87 X(o=-2.9,f=-2.9!) USER MOD Single : A 39 CYS SG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 6:sc= -0.0349 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.64 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ -156:sc= 0.315 (180deg=0.144) USER MOD Single : A 49 HIS : no HE2:sc= -0.0241 K(o=-0.024,f=-1.1) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 127 N THR A 12 8.629 -2.232 -2.778 1.00 0.00 N ATOM 128 CA THR A 12 8.937 -2.320 -4.200 1.00 0.00 C ATOM 129 C THR A 12 7.837 -1.683 -5.041 1.00 0.00 C ATOM 130 O THR A 12 6.737 -1.428 -4.551 1.00 0.00 O ATOM 131 CB THR A 12 9.124 -3.783 -4.645 1.00 0.00 C ATOM 132 OG1 THR A 12 7.891 -4.498 -4.510 1.00 0.00 O ATOM 133 CG2 THR A 12 10.205 -4.465 -3.819 1.00 0.00 C ATOM 0 HA THR A 12 9.870 -1.778 -4.355 1.00 0.00 H new ATOM 0 HB THR A 12 9.432 -3.785 -5.691 1.00 0.00 H new ATOM 0 HG1 THR A 12 7.990 -5.196 -3.829 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.320 -5.497 -4.151 1.00 0.00 H new ATOM 0 HG22 THR A 12 11.149 -3.936 -3.947 1.00 0.00 H new ATOM 0 HG23 THR A 12 9.922 -4.452 -2.767 1.00 0.00 H new ATOM 141 N ALA A 13 8.140 -1.428 -6.310 1.00 0.00 N ATOM 142 CA ALA A 13 7.176 -0.823 -7.220 1.00 0.00 C ATOM 143 C ALA A 13 5.918 -1.677 -7.334 1.00 0.00 C ATOM 144 O ALA A 13 4.803 -1.156 -7.357 1.00 0.00 O ATOM 145 CB ALA A 13 7.802 -0.616 -8.591 1.00 0.00 C ATOM 0 H ALA A 13 9.047 -1.631 -6.731 1.00 0.00 H new ATOM 0 HA ALA A 13 6.889 0.147 -6.814 1.00 0.00 H new ATOM 0 HB1 ALA A 13 7.070 -0.163 -9.260 1.00 0.00 H new ATOM 0 HB2 ALA A 13 8.667 0.041 -8.501 1.00 0.00 H new ATOM 0 HB3 ALA A 13 8.118 -1.578 -8.996 1.00 0.00 H new ATOM 151 N GLN A 14 6.104 -2.991 -7.405 1.00 0.00 N ATOM 152 CA GLN A 14 4.983 -3.917 -7.518 1.00 0.00 C ATOM 153 C GLN A 14 4.042 -3.780 -6.326 1.00 0.00 C ATOM 154 O GLN A 14 2.822 -3.763 -6.486 1.00 0.00 O ATOM 155 CB GLN A 14 5.491 -5.356 -7.619 1.00 0.00 C ATOM 156 CG GLN A 14 6.300 -5.629 -8.877 1.00 0.00 C ATOM 157 CD GLN A 14 7.311 -6.743 -8.691 1.00 0.00 C ATOM 158 OE1 GLN A 14 6.972 -7.924 -8.770 1.00 0.00 O ATOM 159 NE2 GLN A 14 8.561 -6.372 -8.442 1.00 0.00 N ATOM 0 H GLN A 14 7.020 -3.439 -7.386 1.00 0.00 H new ATOM 0 HA GLN A 14 4.430 -3.670 -8.424 1.00 0.00 H new ATOM 0 HB2 GLN A 14 6.106 -5.578 -6.747 1.00 0.00 H new ATOM 0 HB3 GLN A 14 4.640 -6.036 -7.590 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.623 -5.890 -9.690 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.819 -4.718 -9.175 1.00 0.00 H new ATOM 0 HE21 GLN A 14 8.797 -5.381 -8.385 1.00 0.00 H new ATOM 0 HE22 GLN A 14 9.285 -7.078 -8.308 1.00 0.00 H new ATOM 168 N GLU A 15 4.618 -3.683 -5.131 1.00 0.00 N ATOM 169 CA GLU A 15 3.829 -3.549 -3.912 1.00 0.00 C ATOM 170 C GLU A 15 2.949 -2.303 -3.968 1.00 0.00 C ATOM 171 O GLU A 15 1.757 -2.359 -3.666 1.00 0.00 O ATOM 172 CB GLU A 15 4.746 -3.484 -2.689 1.00 0.00 C ATOM 173 CG GLU A 15 5.143 -4.850 -2.154 1.00 0.00 C ATOM 174 CD GLU A 15 5.612 -5.791 -3.246 1.00 0.00 C ATOM 175 OE1 GLU A 15 4.859 -5.988 -4.223 1.00 0.00 O ATOM 176 OE2 GLU A 15 6.732 -6.330 -3.125 1.00 0.00 O ATOM 0 H GLU A 15 5.627 -3.695 -4.982 1.00 0.00 H new ATOM 0 HA GLU A 15 3.185 -4.425 -3.828 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.647 -2.929 -2.950 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.245 -2.925 -1.899 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.937 -4.730 -1.417 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.293 -5.295 -1.637 1.00 0.00 H new ATOM 183 N GLU A 16 3.546 -1.181 -4.356 1.00 0.00 N ATOM 184 CA GLU A 16 2.817 0.079 -4.450 1.00 0.00 C ATOM 185 C GLU A 16 1.547 -0.088 -5.279 1.00 0.00 C ATOM 186 O GLU A 16 0.442 0.153 -4.796 1.00 0.00 O ATOM 187 CB GLU A 16 3.704 1.162 -5.068 1.00 0.00 C ATOM 188 CG GLU A 16 4.938 1.483 -4.241 1.00 0.00 C ATOM 189 CD GLU A 16 5.471 2.878 -4.506 1.00 0.00 C ATOM 190 OE1 GLU A 16 5.448 3.310 -5.677 1.00 0.00 O ATOM 191 OE2 GLU A 16 5.911 3.537 -3.541 1.00 0.00 O ATOM 0 H GLU A 16 4.532 -1.118 -4.610 1.00 0.00 H new ATOM 0 HA GLU A 16 2.535 0.382 -3.442 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.016 0.841 -6.062 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.117 2.071 -5.197 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.697 1.385 -3.182 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.717 0.753 -4.459 1.00 0.00 H new ATOM 198 N MET A 17 1.715 -0.503 -6.531 1.00 0.00 N ATOM 199 CA MET A 17 0.582 -0.703 -7.427 1.00 0.00 C ATOM 200 C MET A 17 -0.359 -1.773 -6.884 1.00 0.00 C ATOM 201 O MET A 17 -1.577 -1.597 -6.877 1.00 0.00 O ATOM 202 CB MET A 17 1.072 -1.098 -8.822 1.00 0.00 C ATOM 203 CG MET A 17 1.372 0.092 -9.720 1.00 0.00 C ATOM 204 SD MET A 17 1.160 -0.288 -11.470 1.00 0.00 S ATOM 205 CE MET A 17 0.303 1.180 -12.034 1.00 0.00 C ATOM 0 H MET A 17 2.624 -0.707 -6.947 1.00 0.00 H new ATOM 0 HA MET A 17 0.034 0.237 -7.494 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.972 -1.705 -8.724 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.317 -1.722 -9.300 1.00 0.00 H new ATOM 0 HG2 MET A 17 0.717 0.920 -9.450 1.00 0.00 H new ATOM 0 HG3 MET A 17 2.395 0.425 -9.546 1.00 0.00 H new ATOM 0 HE1 MET A 17 0.101 1.096 -13.102 1.00 0.00 H new ATOM 0 HE2 MET A 17 -0.638 1.282 -11.493 1.00 0.00 H new ATOM 0 HE3 MET A 17 0.924 2.057 -11.851 1.00 0.00 H new ATOM 215 N ALA A 18 0.214 -2.883 -6.430 1.00 0.00 N ATOM 216 CA ALA A 18 -0.574 -3.981 -5.883 1.00 0.00 C ATOM 217 C ALA A 18 -1.470 -3.501 -4.746 1.00 0.00 C ATOM 218 O ALA A 18 -2.523 -4.083 -4.484 1.00 0.00 O ATOM 219 CB ALA A 18 0.340 -5.098 -5.402 1.00 0.00 C ATOM 0 H ALA A 18 1.221 -3.046 -6.430 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.214 -4.367 -6.677 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.262 -5.911 -4.996 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.933 -5.468 -6.238 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.004 -4.716 -4.627 1.00 0.00 H new ATOM 225 N LEU A 19 -1.045 -2.437 -4.074 1.00 0.00 N ATOM 226 CA LEU A 19 -1.808 -1.878 -2.963 1.00 0.00 C ATOM 227 C LEU A 19 -3.013 -1.093 -3.471 1.00 0.00 C ATOM 228 O LEU A 19 -4.124 -1.240 -2.960 1.00 0.00 O ATOM 229 CB LEU A 19 -0.918 -0.973 -2.110 1.00 0.00 C ATOM 230 CG LEU A 19 -1.496 -0.541 -0.762 1.00 0.00 C ATOM 231 CD1 LEU A 19 -1.809 -1.755 0.098 1.00 0.00 C ATOM 232 CD2 LEU A 19 -0.531 0.390 -0.042 1.00 0.00 C ATOM 0 H LEU A 19 -0.176 -1.944 -4.279 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.168 -2.704 -2.350 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.025 -1.490 -1.930 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.686 -0.078 -2.687 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.425 -0.000 -0.943 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.219 -1.428 1.053 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.537 -2.385 -0.413 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.895 -2.324 0.271 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.959 0.688 0.915 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.414 -0.126 0.127 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.357 1.276 -0.652 1.00 0.00 H new ATOM 244 N LEU A 20 -2.787 -0.261 -4.482 1.00 0.00 N ATOM 245 CA LEU A 20 -3.854 0.547 -5.062 1.00 0.00 C ATOM 246 C LEU A 20 -4.963 -0.338 -5.621 1.00 0.00 C ATOM 247 O LEU A 20 -6.116 -0.245 -5.200 1.00 0.00 O ATOM 248 CB LEU A 20 -3.297 1.447 -6.166 1.00 0.00 C ATOM 249 CG LEU A 20 -2.335 2.546 -5.715 1.00 0.00 C ATOM 250 CD1 LEU A 20 -1.573 3.110 -6.904 1.00 0.00 C ATOM 251 CD2 LEU A 20 -3.091 3.651 -4.991 1.00 0.00 C ATOM 0 H LEU A 20 -1.874 -0.128 -4.917 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.275 1.170 -4.273 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.784 0.819 -6.894 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.135 1.915 -6.683 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.615 2.111 -5.022 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.893 3.891 -6.563 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.001 2.314 -7.381 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.278 3.530 -7.622 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.391 4.425 -4.677 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.833 4.084 -5.662 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.591 3.237 -4.115 1.00 0.00 H new ATOM 263 N GLU A 21 -4.606 -1.196 -6.571 1.00 0.00 N ATOM 264 CA GLU A 21 -5.572 -2.099 -7.187 1.00 0.00 C ATOM 265 C GLU A 21 -6.419 -2.795 -6.126 1.00 0.00 C ATOM 266 O GLU A 21 -7.646 -2.823 -6.217 1.00 0.00 O ATOM 267 CB GLU A 21 -4.853 -3.141 -8.047 1.00 0.00 C ATOM 268 CG GLU A 21 -3.847 -3.978 -7.275 1.00 0.00 C ATOM 269 CD GLU A 21 -2.948 -4.793 -8.183 1.00 0.00 C ATOM 270 OE1 GLU A 21 -2.418 -4.223 -9.160 1.00 0.00 O ATOM 271 OE2 GLU A 21 -2.773 -6.001 -7.917 1.00 0.00 O ATOM 0 H GLU A 21 -3.656 -1.285 -6.931 1.00 0.00 H new ATOM 0 HA GLU A 21 -6.231 -1.507 -7.822 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -5.594 -3.802 -8.497 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.340 -2.634 -8.864 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.234 -3.323 -6.656 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.379 -4.648 -6.600 1.00 0.00 H new ATOM 278 N ALA A 22 -5.755 -3.356 -5.121 1.00 0.00 N ATOM 279 CA ALA A 22 -6.446 -4.051 -4.042 1.00 0.00 C ATOM 280 C ALA A 22 -7.335 -3.095 -3.254 1.00 0.00 C ATOM 281 O ALA A 22 -8.509 -3.378 -3.014 1.00 0.00 O ATOM 282 CB ALA A 22 -5.441 -4.722 -3.118 1.00 0.00 C ATOM 0 H ALA A 22 -4.739 -3.343 -5.032 1.00 0.00 H new ATOM 0 HA ALA A 22 -7.083 -4.816 -4.485 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.971 -5.237 -2.317 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.850 -5.442 -3.684 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.780 -3.968 -2.690 1.00 0.00 H new ATOM 288 N VAL A 23 -6.769 -1.961 -2.854 1.00 0.00 N ATOM 289 CA VAL A 23 -7.511 -0.963 -2.093 1.00 0.00 C ATOM 290 C VAL A 23 -8.759 -0.515 -2.845 1.00 0.00 C ATOM 291 O VAL A 23 -9.759 -0.135 -2.237 1.00 0.00 O ATOM 292 CB VAL A 23 -6.640 0.270 -1.786 1.00 0.00 C ATOM 293 CG1 VAL A 23 -7.510 1.456 -1.398 1.00 0.00 C ATOM 294 CG2 VAL A 23 -5.637 -0.048 -0.687 1.00 0.00 C ATOM 0 H VAL A 23 -5.799 -1.710 -3.044 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.805 -1.434 -1.155 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.087 0.536 -2.687 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.877 2.317 -1.185 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.185 1.696 -2.219 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.092 1.205 -0.511 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.030 0.834 -0.482 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.169 -0.340 0.218 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -4.992 -0.866 -1.008 1.00 0.00 H new ATOM 304 N MET A 24 -8.693 -0.563 -4.172 1.00 0.00 N ATOM 305 CA MET A 24 -9.819 -0.163 -5.007 1.00 0.00 C ATOM 306 C MET A 24 -10.652 -1.375 -5.412 1.00 0.00 C ATOM 307 O MET A 24 -11.830 -1.246 -5.748 1.00 0.00 O ATOM 308 CB MET A 24 -9.322 0.568 -6.255 1.00 0.00 C ATOM 309 CG MET A 24 -8.557 -0.324 -7.219 1.00 0.00 C ATOM 310 SD MET A 24 -8.068 0.538 -8.725 1.00 0.00 S ATOM 311 CE MET A 24 -7.980 -0.827 -9.882 1.00 0.00 C ATOM 0 H MET A 24 -7.872 -0.875 -4.691 1.00 0.00 H new ATOM 0 HA MET A 24 -10.448 0.512 -4.426 1.00 0.00 H new ATOM 0 HB2 MET A 24 -10.176 1.003 -6.775 1.00 0.00 H new ATOM 0 HB3 MET A 24 -8.680 1.394 -5.950 1.00 0.00 H new ATOM 0 HG2 MET A 24 -7.668 -0.711 -6.722 1.00 0.00 H new ATOM 0 HG3 MET A 24 -9.175 -1.183 -7.481 1.00 0.00 H new ATOM 0 HE1 MET A 24 -7.060 -0.753 -10.462 1.00 0.00 H new ATOM 0 HE2 MET A 24 -7.989 -1.769 -9.334 1.00 0.00 H new ATOM 0 HE3 MET A 24 -8.837 -0.790 -10.554 1.00 0.00 H new ATOM 321 N ASP A 25 -10.034 -2.550 -5.379 1.00 0.00 N ATOM 322 CA ASP A 25 -10.719 -3.785 -5.742 1.00 0.00 C ATOM 323 C ASP A 25 -11.534 -4.320 -4.568 1.00 0.00 C ATOM 324 O ASP A 25 -12.537 -5.009 -4.758 1.00 0.00 O ATOM 325 CB ASP A 25 -9.709 -4.838 -6.200 1.00 0.00 C ATOM 326 CG ASP A 25 -9.483 -4.811 -7.699 1.00 0.00 C ATOM 327 OD1 ASP A 25 -9.647 -3.731 -8.304 1.00 0.00 O ATOM 328 OD2 ASP A 25 -9.142 -5.869 -8.266 1.00 0.00 O ATOM 0 H ASP A 25 -9.059 -2.674 -5.104 1.00 0.00 H new ATOM 0 HA ASP A 25 -11.401 -3.565 -6.564 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -8.760 -4.673 -5.690 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -10.061 -5.827 -5.906 1.00 0.00 H new ATOM 333 N CYS A 26 -11.095 -4.000 -3.356 1.00 0.00 N ATOM 334 CA CYS A 26 -11.783 -4.450 -2.150 1.00 0.00 C ATOM 335 C CYS A 26 -12.410 -3.273 -1.410 1.00 0.00 C ATOM 336 O CYS A 26 -13.626 -3.214 -1.233 1.00 0.00 O ATOM 337 CB CYS A 26 -10.810 -5.187 -1.229 1.00 0.00 C ATOM 338 SG CYS A 26 -10.003 -6.612 -1.996 1.00 0.00 S ATOM 0 H CYS A 26 -10.267 -3.431 -3.182 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.578 -5.133 -2.448 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -10.045 -4.488 -0.892 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -11.349 -5.522 -0.342 1.00 0.00 H new ATOM 0 HG CYS A 26 -9.152 -7.130 -1.161 1.00 0.00 H new ATOM 344 N GLY A 27 -11.570 -2.337 -0.978 1.00 0.00 N ATOM 345 CA GLY A 27 -12.060 -1.174 -0.261 1.00 0.00 C ATOM 346 C GLY A 27 -11.138 -0.759 0.869 1.00 0.00 C ATOM 347 O GLY A 27 -10.232 -1.503 1.246 1.00 0.00 O ATOM 0 H GLY A 27 -10.559 -2.363 -1.112 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -12.174 -0.343 -0.957 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -13.050 -1.390 0.142 1.00 0.00 H new ATOM 351 N PHE A 28 -11.367 0.433 1.409 1.00 0.00 N ATOM 352 CA PHE A 28 -10.548 0.948 2.501 1.00 0.00 C ATOM 353 C PHE A 28 -10.898 0.257 3.816 1.00 0.00 C ATOM 354 O PHE A 28 -12.052 -0.094 4.057 1.00 0.00 O ATOM 355 CB PHE A 28 -10.737 2.460 2.640 1.00 0.00 C ATOM 356 CG PHE A 28 -9.836 3.085 3.666 1.00 0.00 C ATOM 357 CD1 PHE A 28 -8.505 3.339 3.375 1.00 0.00 C ATOM 358 CD2 PHE A 28 -10.319 3.418 4.921 1.00 0.00 C ATOM 359 CE1 PHE A 28 -7.673 3.915 4.317 1.00 0.00 C ATOM 360 CE2 PHE A 28 -9.492 3.994 5.866 1.00 0.00 C ATOM 361 CZ PHE A 28 -8.167 4.242 5.564 1.00 0.00 C ATOM 0 H PHE A 28 -12.113 1.061 1.109 1.00 0.00 H new ATOM 0 HA PHE A 28 -9.504 0.740 2.268 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -10.556 2.931 1.674 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -11.774 2.666 2.905 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -8.113 3.084 2.401 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -11.354 3.225 5.163 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -6.638 4.109 4.078 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -9.881 4.250 6.840 1.00 0.00 H new ATOM 0 HZ PHE A 28 -7.519 4.691 6.302 1.00 0.00 H new ATOM 371 N GLY A 29 -9.891 0.065 4.663 1.00 0.00 N ATOM 372 CA GLY A 29 -10.111 -0.583 5.942 1.00 0.00 C ATOM 373 C GLY A 29 -10.021 -2.094 5.850 1.00 0.00 C ATOM 374 O GLY A 29 -9.708 -2.764 6.832 1.00 0.00 O ATOM 0 H GLY A 29 -8.927 0.347 4.486 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.375 -0.221 6.660 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -11.093 -0.303 6.323 1.00 0.00 H new ATOM 378 N ASN A 30 -10.298 -2.630 4.666 1.00 0.00 N ATOM 379 CA ASN A 30 -10.249 -4.071 4.450 1.00 0.00 C ATOM 380 C ASN A 30 -8.808 -4.552 4.311 1.00 0.00 C ATOM 381 O ASN A 30 -8.481 -5.311 3.398 1.00 0.00 O ATOM 382 CB ASN A 30 -11.047 -4.448 3.200 1.00 0.00 C ATOM 383 CG ASN A 30 -12.339 -3.663 3.080 1.00 0.00 C ATOM 384 OD1 ASN A 30 -12.509 -2.971 1.959 1.00 0.00 O flip ATOM 385 ND2 ASN A 30 -13.174 -3.678 3.984 1.00 0.00 N flip ATOM 0 H ASN A 30 -10.559 -2.088 3.842 1.00 0.00 H new ATOM 0 HA ASN A 30 -10.694 -4.558 5.318 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -10.435 -4.273 2.315 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -11.274 -5.514 3.225 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -13.002 -4.224 4.828 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -14.038 -3.145 3.889 1.00 0.00 H new ATOM 392 N TRP A 31 -7.951 -4.105 5.221 1.00 0.00 N ATOM 393 CA TRP A 31 -6.544 -4.490 5.201 1.00 0.00 C ATOM 394 C TRP A 31 -6.393 -5.989 4.967 1.00 0.00 C ATOM 395 O TRP A 31 -5.424 -6.435 4.353 1.00 0.00 O ATOM 396 CB TRP A 31 -5.867 -4.095 6.514 1.00 0.00 C ATOM 397 CG TRP A 31 -6.004 -2.639 6.839 1.00 0.00 C ATOM 398 CD1 TRP A 31 -6.437 -2.099 8.016 1.00 0.00 C ATOM 399 CD2 TRP A 31 -5.708 -1.536 5.974 1.00 0.00 C ATOM 400 NE1 TRP A 31 -6.428 -0.727 7.936 1.00 0.00 N ATOM 401 CE2 TRP A 31 -5.985 -0.357 6.694 1.00 0.00 C ATOM 402 CE3 TRP A 31 -5.235 -1.431 4.664 1.00 0.00 C ATOM 403 CZ2 TRP A 31 -5.804 0.909 6.144 1.00 0.00 C ATOM 404 CZ3 TRP A 31 -5.057 -0.173 4.119 1.00 0.00 C ATOM 405 CH2 TRP A 31 -5.340 0.983 4.859 1.00 0.00 C ATOM 0 H TRP A 31 -8.205 -3.476 5.982 1.00 0.00 H new ATOM 0 HA TRP A 31 -6.060 -3.963 4.379 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -6.295 -4.683 7.326 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -4.809 -4.350 6.460 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -6.742 -2.667 8.883 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.706 -0.088 8.681 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -5.012 -2.317 4.087 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -6.022 1.801 6.712 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -4.694 -0.080 3.106 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -5.189 1.952 4.406 1.00 0.00 H new ATOM 416 N GLN A 32 -7.357 -6.760 5.459 1.00 0.00 N ATOM 417 CA GLN A 32 -7.330 -8.210 5.303 1.00 0.00 C ATOM 418 C GLN A 32 -7.451 -8.602 3.834 1.00 0.00 C ATOM 419 O GLN A 32 -6.584 -9.286 3.290 1.00 0.00 O ATOM 420 CB GLN A 32 -8.459 -8.852 6.110 1.00 0.00 C ATOM 421 CG GLN A 32 -8.602 -10.347 5.873 1.00 0.00 C ATOM 422 CD GLN A 32 -7.740 -11.171 6.809 1.00 0.00 C ATOM 423 OE1 GLN A 32 -8.154 -11.508 7.918 1.00 0.00 O ATOM 424 NE2 GLN A 32 -6.532 -11.501 6.365 1.00 0.00 N ATOM 0 H GLN A 32 -8.166 -6.405 5.969 1.00 0.00 H new ATOM 0 HA GLN A 32 -6.373 -8.573 5.679 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.282 -8.676 7.171 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -9.399 -8.361 5.858 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -9.646 -10.633 6.000 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -8.333 -10.575 4.842 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -6.229 -11.200 5.439 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -5.907 -12.055 6.951 1.00 0.00 H new ATOM 433 N ASP A 33 -8.533 -8.164 3.198 1.00 0.00 N ATOM 434 CA ASP A 33 -8.768 -8.469 1.792 1.00 0.00 C ATOM 435 C ASP A 33 -7.612 -7.973 0.928 1.00 0.00 C ATOM 436 O ASP A 33 -7.135 -8.684 0.043 1.00 0.00 O ATOM 437 CB ASP A 33 -10.079 -7.836 1.323 1.00 0.00 C ATOM 438 CG ASP A 33 -10.748 -8.637 0.224 1.00 0.00 C ATOM 439 OD1 ASP A 33 -10.043 -9.407 -0.461 1.00 0.00 O ATOM 440 OD2 ASP A 33 -11.976 -8.493 0.047 1.00 0.00 O ATOM 0 H ASP A 33 -9.260 -7.597 3.634 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.838 -9.552 1.687 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -10.760 -7.747 2.170 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.883 -6.825 0.964 1.00 0.00 H new ATOM 445 N VAL A 34 -7.168 -6.747 1.189 1.00 0.00 N ATOM 446 CA VAL A 34 -6.069 -6.156 0.436 1.00 0.00 C ATOM 447 C VAL A 34 -4.801 -6.993 0.564 1.00 0.00 C ATOM 448 O VAL A 34 -4.059 -7.166 -0.402 1.00 0.00 O ATOM 449 CB VAL A 34 -5.772 -4.720 0.909 1.00 0.00 C ATOM 450 CG1 VAL A 34 -4.624 -4.122 0.112 1.00 0.00 C ATOM 451 CG2 VAL A 34 -7.018 -3.855 0.797 1.00 0.00 C ATOM 0 H VAL A 34 -7.553 -6.144 1.916 1.00 0.00 H new ATOM 0 HA VAL A 34 -6.380 -6.130 -0.608 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.475 -4.755 1.957 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.429 -3.108 0.460 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.730 -4.731 0.249 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.889 -4.098 -0.945 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -6.791 -2.844 1.135 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -7.348 -3.825 -0.241 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -7.810 -4.275 1.417 1.00 0.00 H new ATOM 461 N ALA A 35 -4.560 -7.512 1.764 1.00 0.00 N ATOM 462 CA ALA A 35 -3.384 -8.334 2.019 1.00 0.00 C ATOM 463 C ALA A 35 -3.258 -9.448 0.985 1.00 0.00 C ATOM 464 O ALA A 35 -2.195 -10.047 0.831 1.00 0.00 O ATOM 465 CB ALA A 35 -3.441 -8.917 3.423 1.00 0.00 C ATOM 0 H ALA A 35 -5.164 -7.377 2.575 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.502 -7.698 1.938 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -2.556 -9.529 3.599 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.474 -8.107 4.152 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.334 -9.533 3.525 1.00 0.00 H new ATOM 471 N ASN A 36 -4.352 -9.721 0.281 1.00 0.00 N ATOM 472 CA ASN A 36 -4.364 -10.765 -0.737 1.00 0.00 C ATOM 473 C ASN A 36 -3.200 -10.592 -1.708 1.00 0.00 C ATOM 474 O ASN A 36 -2.341 -11.465 -1.823 1.00 0.00 O ATOM 475 CB ASN A 36 -5.689 -10.744 -1.503 1.00 0.00 C ATOM 476 CG ASN A 36 -6.781 -11.516 -0.789 1.00 0.00 C ATOM 477 OD1 ASN A 36 -7.013 -11.180 0.475 1.00 0.00 O flip ATOM 478 ND2 ASN A 36 -7.410 -12.403 -1.367 1.00 0.00 N flip ATOM 0 H ASN A 36 -5.241 -9.234 0.397 1.00 0.00 H new ATOM 0 HA ASN A 36 -4.256 -11.727 -0.236 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -6.009 -9.711 -1.642 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -5.538 -11.167 -2.496 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -7.198 -12.628 -2.339 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -8.143 -12.913 -0.874 1.00 0.00 H new ATOM 485 N GLN A 37 -3.180 -9.459 -2.403 1.00 0.00 N ATOM 486 CA GLN A 37 -2.122 -9.172 -3.364 1.00 0.00 C ATOM 487 C GLN A 37 -0.925 -8.521 -2.678 1.00 0.00 C ATOM 488 O GLN A 37 0.178 -8.497 -3.222 1.00 0.00 O ATOM 489 CB GLN A 37 -2.646 -8.259 -4.474 1.00 0.00 C ATOM 490 CG GLN A 37 -3.607 -8.952 -5.428 1.00 0.00 C ATOM 491 CD GLN A 37 -3.852 -8.152 -6.692 1.00 0.00 C ATOM 492 OE1 GLN A 37 -3.185 -8.353 -7.707 1.00 0.00 O ATOM 493 NE2 GLN A 37 -4.814 -7.237 -6.637 1.00 0.00 N ATOM 0 H GLN A 37 -3.884 -8.726 -2.318 1.00 0.00 H new ATOM 0 HA GLN A 37 -1.798 -10.116 -3.802 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -3.149 -7.404 -4.023 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -1.801 -7.869 -5.042 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -3.207 -9.931 -5.694 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -4.557 -9.123 -4.921 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -5.342 -7.104 -5.775 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -5.024 -6.668 -7.457 1.00 0.00 H new ATOM 502 N MET A 38 -1.152 -7.993 -1.479 1.00 0.00 N ATOM 503 CA MET A 38 -0.092 -7.343 -0.718 1.00 0.00 C ATOM 504 C MET A 38 0.591 -8.334 0.219 1.00 0.00 C ATOM 505 O MET A 38 1.541 -7.985 0.921 1.00 0.00 O ATOM 506 CB MET A 38 -0.657 -6.170 0.085 1.00 0.00 C ATOM 507 CG MET A 38 -1.323 -5.109 -0.775 1.00 0.00 C ATOM 508 SD MET A 38 -0.194 -4.382 -1.979 1.00 0.00 S ATOM 509 CE MET A 38 1.201 -3.974 -0.932 1.00 0.00 C ATOM 0 H MET A 38 -2.060 -8.003 -1.014 1.00 0.00 H new ATOM 0 HA MET A 38 0.649 -6.967 -1.423 1.00 0.00 H new ATOM 0 HB2 MET A 38 -1.382 -6.549 0.806 1.00 0.00 H new ATOM 0 HB3 MET A 38 0.149 -5.710 0.656 1.00 0.00 H new ATOM 0 HG2 MET A 38 -2.171 -5.551 -1.298 1.00 0.00 H new ATOM 0 HG3 MET A 38 -1.719 -4.322 -0.133 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.715 -3.101 -1.335 1.00 0.00 H new ATOM 0 HE2 MET A 38 0.848 -3.754 0.075 1.00 0.00 H new ATOM 0 HE3 MET A 38 1.890 -4.818 -0.899 1.00 0.00 H new ATOM 519 N CYS A 39 0.102 -9.569 0.225 1.00 0.00 N ATOM 520 CA CYS A 39 0.665 -10.610 1.078 1.00 0.00 C ATOM 521 C CYS A 39 2.166 -10.409 1.262 1.00 0.00 C ATOM 522 O CYS A 39 2.731 -10.776 2.292 1.00 0.00 O ATOM 523 CB CYS A 39 0.393 -11.990 0.479 1.00 0.00 C ATOM 524 SG CYS A 39 0.793 -13.366 1.583 1.00 0.00 S ATOM 0 H CYS A 39 -0.683 -9.874 -0.351 1.00 0.00 H new ATOM 0 HA CYS A 39 0.186 -10.545 2.055 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.660 -12.054 0.203 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.970 -12.096 -0.440 1.00 0.00 H new ATOM 0 HG CYS A 39 0.527 -14.491 0.988 1.00 0.00 H new ATOM 530 N THR A 40 2.808 -9.825 0.255 1.00 0.00 N ATOM 531 CA THR A 40 4.243 -9.577 0.304 1.00 0.00 C ATOM 532 C THR A 40 4.645 -8.934 1.626 1.00 0.00 C ATOM 533 O THR A 40 5.823 -8.912 1.985 1.00 0.00 O ATOM 534 CB THR A 40 4.697 -8.669 -0.854 1.00 0.00 C ATOM 535 OG1 THR A 40 3.784 -7.577 -1.007 1.00 0.00 O ATOM 536 CG2 THR A 40 4.780 -9.453 -2.156 1.00 0.00 C ATOM 0 H THR A 40 2.356 -9.515 -0.605 1.00 0.00 H new ATOM 0 HA THR A 40 4.734 -10.546 0.210 1.00 0.00 H new ATOM 0 HB THR A 40 5.688 -8.283 -0.617 1.00 0.00 H new ATOM 0 HG1 THR A 40 3.123 -7.599 -0.283 1.00 0.00 H new ATOM 0 HG21 THR A 40 5.103 -8.791 -2.959 1.00 0.00 H new ATOM 0 HG22 THR A 40 5.497 -10.266 -2.046 1.00 0.00 H new ATOM 0 HG23 THR A 40 3.800 -9.864 -2.396 1.00 0.00 H new ATOM 544 N LYS A 41 3.660 -8.411 2.348 1.00 0.00 N ATOM 545 CA LYS A 41 3.910 -7.769 3.633 1.00 0.00 C ATOM 546 C LYS A 41 2.748 -8.002 4.593 1.00 0.00 C ATOM 547 O LYS A 41 1.808 -8.733 4.281 1.00 0.00 O ATOM 548 CB LYS A 41 4.133 -6.267 3.441 1.00 0.00 C ATOM 549 CG LYS A 41 5.256 -5.938 2.472 1.00 0.00 C ATOM 550 CD LYS A 41 6.607 -5.927 3.167 1.00 0.00 C ATOM 551 CE LYS A 41 7.585 -4.993 2.470 1.00 0.00 C ATOM 552 NZ LYS A 41 8.319 -5.679 1.370 1.00 0.00 N ATOM 0 H LYS A 41 2.680 -8.419 2.065 1.00 0.00 H new ATOM 0 HA LYS A 41 4.808 -8.212 4.063 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.209 -5.814 3.081 1.00 0.00 H new ATOM 0 HB3 LYS A 41 4.354 -5.814 4.408 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.267 -6.670 1.665 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.072 -4.965 2.017 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.481 -5.616 4.204 1.00 0.00 H new ATOM 0 HD3 LYS A 41 7.017 -6.937 3.185 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.045 -4.136 2.067 1.00 0.00 H new ATOM 0 HE3 LYS A 41 8.299 -4.606 3.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 8.975 -5.009 0.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 8.855 -6.481 1.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 7.640 -6.026 0.663 1.00 0.00 H new ATOM 566 N THR A 42 2.819 -7.375 5.764 1.00 0.00 N ATOM 567 CA THR A 42 1.773 -7.514 6.769 1.00 0.00 C ATOM 568 C THR A 42 0.681 -6.469 6.575 1.00 0.00 C ATOM 569 O THR A 42 0.965 -5.287 6.379 1.00 0.00 O ATOM 570 CB THR A 42 2.343 -7.385 8.194 1.00 0.00 C ATOM 571 OG1 THR A 42 2.959 -6.103 8.361 1.00 0.00 O ATOM 572 CG2 THR A 42 3.360 -8.482 8.472 1.00 0.00 C ATOM 0 H THR A 42 3.590 -6.766 6.039 1.00 0.00 H new ATOM 0 HA THR A 42 1.346 -8.509 6.644 1.00 0.00 H new ATOM 0 HB THR A 42 1.520 -7.487 8.901 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.317 -6.028 9.270 1.00 0.00 H new ATOM 0 HG21 THR A 42 3.748 -8.370 9.484 1.00 0.00 H new ATOM 0 HG22 THR A 42 2.881 -9.456 8.373 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.180 -8.407 7.758 1.00 0.00 H new ATOM 580 N LYS A 43 -0.571 -6.911 6.630 1.00 0.00 N ATOM 581 CA LYS A 43 -1.708 -6.014 6.462 1.00 0.00 C ATOM 582 C LYS A 43 -1.469 -4.692 7.185 1.00 0.00 C ATOM 583 O LYS A 43 -1.921 -3.639 6.736 1.00 0.00 O ATOM 584 CB LYS A 43 -2.985 -6.672 6.989 1.00 0.00 C ATOM 585 CG LYS A 43 -2.995 -6.861 8.496 1.00 0.00 C ATOM 586 CD LYS A 43 -4.391 -7.173 9.010 1.00 0.00 C ATOM 587 CE LYS A 43 -5.135 -5.906 9.404 1.00 0.00 C ATOM 588 NZ LYS A 43 -4.729 -5.421 10.752 1.00 0.00 N ATOM 0 H LYS A 43 -0.824 -7.886 6.790 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.824 -5.810 5.398 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -3.842 -6.063 6.702 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -3.108 -7.643 6.509 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.317 -7.671 8.766 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -2.622 -5.958 8.979 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -4.953 -7.702 8.241 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -4.323 -7.839 9.870 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -4.944 -5.128 8.665 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -6.208 -6.097 9.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -5.258 -4.556 10.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -4.935 -6.153 11.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -3.710 -5.214 10.754 1.00 0.00 H new ATOM 602 N GLU A 44 -0.756 -4.755 8.304 1.00 0.00 N ATOM 603 CA GLU A 44 -0.457 -3.562 9.087 1.00 0.00 C ATOM 604 C GLU A 44 0.450 -2.613 8.309 1.00 0.00 C ATOM 605 O GLU A 44 0.256 -1.398 8.328 1.00 0.00 O ATOM 606 CB GLU A 44 0.205 -3.947 10.412 1.00 0.00 C ATOM 607 CG GLU A 44 -0.708 -4.721 11.347 1.00 0.00 C ATOM 608 CD GLU A 44 -0.221 -4.706 12.783 1.00 0.00 C ATOM 609 OE1 GLU A 44 -0.002 -3.601 13.323 1.00 0.00 O ATOM 610 OE2 GLU A 44 -0.059 -5.798 13.367 1.00 0.00 O ATOM 0 H GLU A 44 -0.375 -5.619 8.689 1.00 0.00 H new ATOM 0 HA GLU A 44 -1.397 -3.050 9.294 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.091 -4.547 10.205 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.543 -3.042 10.916 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.711 -4.297 11.303 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.783 -5.753 11.004 1.00 0.00 H new ATOM 617 N GLU A 45 1.441 -3.178 7.626 1.00 0.00 N ATOM 618 CA GLU A 45 2.379 -2.383 6.843 1.00 0.00 C ATOM 619 C GLU A 45 1.703 -1.815 5.598 1.00 0.00 C ATOM 620 O GLU A 45 2.043 -0.725 5.137 1.00 0.00 O ATOM 621 CB GLU A 45 3.587 -3.230 6.439 1.00 0.00 C ATOM 622 CG GLU A 45 4.592 -3.430 7.561 1.00 0.00 C ATOM 623 CD GLU A 45 5.951 -3.874 7.055 1.00 0.00 C ATOM 624 OE1 GLU A 45 6.134 -5.090 6.836 1.00 0.00 O ATOM 625 OE2 GLU A 45 6.831 -3.006 6.877 1.00 0.00 O ATOM 0 H GLU A 45 1.615 -4.183 7.599 1.00 0.00 H new ATOM 0 HA GLU A 45 2.718 -1.553 7.463 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.239 -4.204 6.096 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.087 -2.755 5.595 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.702 -2.498 8.116 1.00 0.00 H new ATOM 0 HG3 GLU A 45 4.208 -4.173 8.259 1.00 0.00 H new ATOM 632 N CYS A 46 0.745 -2.561 5.060 1.00 0.00 N ATOM 633 CA CYS A 46 0.022 -2.134 3.867 1.00 0.00 C ATOM 634 C CYS A 46 -0.772 -0.861 4.141 1.00 0.00 C ATOM 635 O CYS A 46 -0.941 -0.022 3.256 1.00 0.00 O ATOM 636 CB CYS A 46 -0.917 -3.243 3.390 1.00 0.00 C ATOM 637 SG CYS A 46 -0.098 -4.828 3.097 1.00 0.00 S ATOM 0 H CYS A 46 0.451 -3.465 5.431 1.00 0.00 H new ATOM 0 HA CYS A 46 0.751 -1.925 3.084 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -1.702 -3.384 4.133 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.403 -2.922 2.469 1.00 0.00 H new ATOM 0 HG CYS A 46 0.457 -5.240 4.198 1.00 0.00 H new ATOM 643 N GLU A 47 -1.259 -0.725 5.370 1.00 0.00 N ATOM 644 CA GLU A 47 -2.038 0.445 5.758 1.00 0.00 C ATOM 645 C GLU A 47 -1.152 1.683 5.847 1.00 0.00 C ATOM 646 O GLU A 47 -1.354 2.659 5.123 1.00 0.00 O ATOM 647 CB GLU A 47 -2.730 0.202 7.101 1.00 0.00 C ATOM 648 CG GLU A 47 -3.169 1.478 7.799 1.00 0.00 C ATOM 649 CD GLU A 47 -3.599 1.240 9.234 1.00 0.00 C ATOM 650 OE1 GLU A 47 -4.381 0.296 9.470 1.00 0.00 O ATOM 651 OE2 GLU A 47 -3.153 1.999 10.120 1.00 0.00 O ATOM 0 H GLU A 47 -1.128 -1.410 6.114 1.00 0.00 H new ATOM 0 HA GLU A 47 -2.795 0.616 4.993 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -3.601 -0.433 6.942 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.052 -0.346 7.756 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -2.349 2.196 7.784 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -3.995 1.925 7.246 1.00 0.00 H new ATOM 658 N LYS A 48 -0.169 1.638 6.739 1.00 0.00 N ATOM 659 CA LYS A 48 0.750 2.754 6.924 1.00 0.00 C ATOM 660 C LYS A 48 1.332 3.208 5.589 1.00 0.00 C ATOM 661 O LYS A 48 1.167 4.360 5.188 1.00 0.00 O ATOM 662 CB LYS A 48 1.881 2.359 7.877 1.00 0.00 C ATOM 663 CG LYS A 48 1.402 1.992 9.271 1.00 0.00 C ATOM 664 CD LYS A 48 0.993 3.224 10.061 1.00 0.00 C ATOM 665 CE LYS A 48 0.679 2.878 11.509 1.00 0.00 C ATOM 666 NZ LYS A 48 -0.555 2.052 11.627 1.00 0.00 N ATOM 0 H LYS A 48 0.012 0.839 7.346 1.00 0.00 H new ATOM 0 HA LYS A 48 0.191 3.583 7.357 1.00 0.00 H new ATOM 0 HB2 LYS A 48 2.423 1.513 7.454 1.00 0.00 H new ATOM 0 HB3 LYS A 48 2.588 3.185 7.951 1.00 0.00 H new ATOM 0 HG2 LYS A 48 0.557 1.308 9.198 1.00 0.00 H new ATOM 0 HG3 LYS A 48 2.194 1.464 9.802 1.00 0.00 H new ATOM 0 HD2 LYS A 48 1.795 3.962 10.028 1.00 0.00 H new ATOM 0 HD3 LYS A 48 0.119 3.682 9.597 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.520 2.338 11.944 1.00 0.00 H new ATOM 0 HE3 LYS A 48 0.558 3.796 12.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.963 2.171 12.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.246 2.357 10.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.318 1.051 11.475 1.00 0.00 H new ATOM 680 N HIS A 49 2.010 2.293 4.903 1.00 0.00 N ATOM 681 CA HIS A 49 2.614 2.599 3.611 1.00 0.00 C ATOM 682 C HIS A 49 1.645 3.381 2.730 1.00 0.00 C ATOM 683 O HIS A 49 2.032 4.342 2.064 1.00 0.00 O ATOM 684 CB HIS A 49 3.037 1.311 2.904 1.00 0.00 C ATOM 685 CG HIS A 49 3.630 1.538 1.548 1.00 0.00 C ATOM 686 ND1 HIS A 49 4.972 1.786 1.345 1.00 0.00 N ATOM 687 CD2 HIS A 49 3.057 1.553 0.322 1.00 0.00 C ATOM 688 CE1 HIS A 49 5.197 1.945 0.053 1.00 0.00 C ATOM 689 NE2 HIS A 49 4.052 1.808 -0.590 1.00 0.00 N ATOM 0 H HIS A 49 2.155 1.334 5.220 1.00 0.00 H new ATOM 0 HA HIS A 49 3.496 3.215 3.787 1.00 0.00 H new ATOM 0 HB2 HIS A 49 3.763 0.787 3.526 1.00 0.00 H new ATOM 0 HB3 HIS A 49 2.170 0.658 2.807 1.00 0.00 H new ATOM 0 HD1 HIS A 49 5.680 1.838 2.078 1.00 0.00 H new ATOM 0 HD2 HIS A 49 2.012 1.394 0.102 1.00 0.00 H new ATOM 0 HE1 HIS A 49 6.155 2.152 -0.400 1.00 0.00 H new ATOM 698 N TYR A 50 0.384 2.964 2.730 1.00 0.00 N ATOM 699 CA TYR A 50 -0.640 3.624 1.929 1.00 0.00 C ATOM 700 C TYR A 50 -0.882 5.048 2.419 1.00 0.00 C ATOM 701 O TYR A 50 -0.678 6.013 1.682 1.00 0.00 O ATOM 702 CB TYR A 50 -1.946 2.828 1.976 1.00 0.00 C ATOM 703 CG TYR A 50 -3.088 3.495 1.244 1.00 0.00 C ATOM 704 CD1 TYR A 50 -3.778 4.559 1.815 1.00 0.00 C ATOM 705 CD2 TYR A 50 -3.479 3.062 -0.016 1.00 0.00 C ATOM 706 CE1 TYR A 50 -4.823 5.171 1.151 1.00 0.00 C ATOM 707 CE2 TYR A 50 -4.522 3.670 -0.689 1.00 0.00 C ATOM 708 CZ TYR A 50 -5.191 4.724 -0.101 1.00 0.00 C ATOM 709 OH TYR A 50 -6.231 5.330 -0.767 1.00 0.00 O ATOM 0 H TYR A 50 0.046 2.171 3.276 1.00 0.00 H new ATOM 0 HA TYR A 50 -0.286 3.669 0.899 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -1.776 1.841 1.545 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -2.232 2.676 3.017 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -3.492 4.913 2.794 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -2.959 2.236 -0.478 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -5.349 5.995 1.610 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.812 3.322 -1.670 1.00 0.00 H new ATOM 0 HH TYR A 50 -6.360 4.896 -1.636 1.00 0.00 H new ATOM 719 N MET A 51 -1.317 5.171 3.669 1.00 0.00 N ATOM 720 CA MET A 51 -1.584 6.478 4.259 1.00 0.00 C ATOM 721 C MET A 51 -0.313 7.319 4.317 1.00 0.00 C ATOM 722 O MET A 51 -0.367 8.530 4.534 1.00 0.00 O ATOM 723 CB MET A 51 -2.167 6.316 5.665 1.00 0.00 C ATOM 724 CG MET A 51 -3.586 5.773 5.675 1.00 0.00 C ATOM 725 SD MET A 51 -4.530 6.324 7.110 1.00 0.00 S ATOM 726 CE MET A 51 -5.646 7.500 6.349 1.00 0.00 C ATOM 0 H MET A 51 -1.492 4.383 4.292 1.00 0.00 H new ATOM 0 HA MET A 51 -2.310 6.992 3.629 1.00 0.00 H new ATOM 0 HB2 MET A 51 -1.527 5.647 6.240 1.00 0.00 H new ATOM 0 HB3 MET A 51 -2.153 7.282 6.169 1.00 0.00 H new ATOM 0 HG2 MET A 51 -4.098 6.088 4.766 1.00 0.00 H new ATOM 0 HG3 MET A 51 -3.554 4.684 5.662 1.00 0.00 H new ATOM 0 HE1 MET A 51 -6.297 7.929 7.111 1.00 0.00 H new ATOM 0 HE2 MET A 51 -5.070 8.295 5.875 1.00 0.00 H new ATOM 0 HE3 MET A 51 -6.251 6.993 5.597 1.00 0.00 H new ATOM 736 N LYS A 52 0.830 6.670 4.121 1.00 0.00 N ATOM 737 CA LYS A 52 2.115 7.358 4.149 1.00 0.00 C ATOM 738 C LYS A 52 2.249 8.309 2.964 1.00 0.00 C ATOM 739 O LYS A 52 2.425 9.515 3.140 1.00 0.00 O ATOM 740 CB LYS A 52 3.260 6.344 4.135 1.00 0.00 C ATOM 741 CG LYS A 52 4.594 6.926 4.569 1.00 0.00 C ATOM 742 CD LYS A 52 5.106 7.952 3.573 1.00 0.00 C ATOM 743 CE LYS A 52 6.560 8.310 3.838 1.00 0.00 C ATOM 744 NZ LYS A 52 7.045 9.379 2.921 1.00 0.00 N ATOM 0 H LYS A 52 0.892 5.668 3.941 1.00 0.00 H new ATOM 0 HA LYS A 52 2.166 7.942 5.068 1.00 0.00 H new ATOM 0 HB2 LYS A 52 3.005 5.512 4.792 1.00 0.00 H new ATOM 0 HB3 LYS A 52 3.361 5.937 3.129 1.00 0.00 H new ATOM 0 HG2 LYS A 52 4.487 7.391 5.549 1.00 0.00 H new ATOM 0 HG3 LYS A 52 5.325 6.124 4.674 1.00 0.00 H new ATOM 0 HD2 LYS A 52 5.006 7.560 2.561 1.00 0.00 H new ATOM 0 HD3 LYS A 52 4.493 8.852 3.628 1.00 0.00 H new ATOM 0 HE2 LYS A 52 6.670 8.640 4.871 1.00 0.00 H new ATOM 0 HE3 LYS A 52 7.180 7.421 3.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 8.040 9.594 3.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 6.964 9.055 1.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 6.470 10.236 3.052 1.00 0.00 H new