USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=10 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 -149:sc= -1.17 (180deg=-1.75) USER MOD Set 1.2: A 46 CYS SG : rot 62:sc= -1.49 USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.822 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 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot 154:sc= -3.8! USER MOD Single : A 30 ASN : amide:sc= -0.132 X(o=-0.13,f=-0.067) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 ASN :FLIP amide:sc= -0.776 F(o=-1.8!,f=-0.78) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 CYS SG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot -1:sc= -0.0236 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ -123:sc= -0.804 (180deg=-1.71!) USER MOD Single : A 49 HIS : no HD1:sc= -0.0725 X(o=-0.072,f=0) 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 8.531 -2.258 -3.105 1.00 0.00 N ATOM 128 CA THR A 12 8.840 -2.349 -4.526 1.00 0.00 C ATOM 129 C THR A 12 7.697 -1.801 -5.374 1.00 0.00 C ATOM 130 O THR A 12 6.565 -1.684 -4.905 1.00 0.00 O ATOM 131 CB THR A 12 9.124 -3.803 -4.947 1.00 0.00 C ATOM 132 OG1 THR A 12 7.925 -4.581 -4.861 1.00 0.00 O ATOM 133 CG2 THR A 12 10.200 -4.421 -4.067 1.00 0.00 C ATOM 0 HA THR A 12 9.734 -1.748 -4.694 1.00 0.00 H new ATOM 0 HB THR A 12 9.479 -3.797 -5.977 1.00 0.00 H new ATOM 0 HG1 THR A 12 8.114 -5.504 -5.131 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.383 -5.448 -4.383 1.00 0.00 H new ATOM 0 HG22 THR A 12 11.120 -3.844 -4.158 1.00 0.00 H new ATOM 0 HG23 THR A 12 9.869 -4.415 -3.029 1.00 0.00 H new ATOM 141 N ALA A 13 8.001 -1.467 -6.624 1.00 0.00 N ATOM 142 CA ALA A 13 6.998 -0.934 -7.537 1.00 0.00 C ATOM 143 C ALA A 13 5.772 -1.839 -7.595 1.00 0.00 C ATOM 144 O ALA A 13 4.638 -1.360 -7.637 1.00 0.00 O ATOM 145 CB ALA A 13 7.591 -0.757 -8.927 1.00 0.00 C ATOM 0 H ALA A 13 8.934 -1.556 -7.027 1.00 0.00 H new ATOM 0 HA ALA A 13 6.682 0.039 -7.162 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.831 -0.358 -9.599 1.00 0.00 H new ATOM 0 HB2 ALA A 13 8.432 -0.065 -8.879 1.00 0.00 H new ATOM 0 HB3 ALA A 13 7.936 -1.721 -9.301 1.00 0.00 H new ATOM 151 N GLN A 14 6.007 -3.147 -7.598 1.00 0.00 N ATOM 152 CA GLN A 14 4.920 -4.118 -7.653 1.00 0.00 C ATOM 153 C GLN A 14 4.009 -3.984 -6.437 1.00 0.00 C ATOM 154 O GLN A 14 2.786 -3.974 -6.565 1.00 0.00 O ATOM 155 CB GLN A 14 5.481 -5.539 -7.731 1.00 0.00 C ATOM 156 CG GLN A 14 6.363 -5.779 -8.945 1.00 0.00 C ATOM 157 CD GLN A 14 6.914 -7.190 -8.997 1.00 0.00 C ATOM 158 OE1 GLN A 14 6.499 -8.001 -9.826 1.00 0.00 O ATOM 159 NE2 GLN A 14 7.853 -7.492 -8.108 1.00 0.00 N ATOM 0 H GLN A 14 6.940 -3.559 -7.563 1.00 0.00 H new ATOM 0 HA GLN A 14 4.332 -3.918 -8.549 1.00 0.00 H new ATOM 0 HB2 GLN A 14 6.056 -5.744 -6.828 1.00 0.00 H new ATOM 0 HB3 GLN A 14 4.653 -6.247 -7.748 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.789 -5.584 -9.851 1.00 0.00 H new ATOM 0 HG3 GLN A 14 7.191 -5.070 -8.934 1.00 0.00 H new ATOM 0 HE21 GLN A 14 8.167 -6.789 -7.439 1.00 0.00 H new ATOM 0 HE22 GLN A 14 8.260 -8.427 -8.094 1.00 0.00 H new ATOM 168 N GLU A 15 4.615 -3.881 -5.258 1.00 0.00 N ATOM 169 CA GLU A 15 3.857 -3.749 -4.019 1.00 0.00 C ATOM 170 C GLU A 15 3.017 -2.475 -4.029 1.00 0.00 C ATOM 171 O GLU A 15 1.880 -2.466 -3.559 1.00 0.00 O ATOM 172 CB GLU A 15 4.802 -3.741 -2.816 1.00 0.00 C ATOM 173 CG GLU A 15 5.080 -5.124 -2.251 1.00 0.00 C ATOM 174 CD GLU A 15 6.281 -5.787 -2.897 1.00 0.00 C ATOM 175 OE1 GLU A 15 6.101 -6.456 -3.937 1.00 0.00 O ATOM 176 OE2 GLU A 15 7.400 -5.639 -2.363 1.00 0.00 O ATOM 0 H GLU A 15 5.628 -3.886 -5.135 1.00 0.00 H new ATOM 0 HA GLU A 15 3.187 -4.605 -3.939 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.746 -3.281 -3.109 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.373 -3.117 -2.032 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.246 -5.047 -1.177 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.202 -5.754 -2.393 1.00 0.00 H new ATOM 183 N GLU A 16 3.587 -1.401 -4.567 1.00 0.00 N ATOM 184 CA GLU A 16 2.891 -0.122 -4.636 1.00 0.00 C ATOM 185 C GLU A 16 1.632 -0.232 -5.491 1.00 0.00 C ATOM 186 O GLU A 16 0.537 0.115 -5.050 1.00 0.00 O ATOM 187 CB GLU A 16 3.815 0.956 -5.206 1.00 0.00 C ATOM 188 CG GLU A 16 5.047 1.215 -4.355 1.00 0.00 C ATOM 189 CD GLU A 16 5.984 2.232 -4.978 1.00 0.00 C ATOM 190 OE1 GLU A 16 6.661 1.887 -5.969 1.00 0.00 O ATOM 191 OE2 GLU A 16 6.039 3.373 -4.473 1.00 0.00 O ATOM 0 H GLU A 16 4.528 -1.392 -4.961 1.00 0.00 H new ATOM 0 HA GLU A 16 2.598 0.158 -3.624 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.131 0.660 -6.206 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.254 1.885 -5.311 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.737 1.567 -3.371 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.583 0.278 -4.204 1.00 0.00 H new ATOM 198 N MET A 17 1.798 -0.719 -6.717 1.00 0.00 N ATOM 199 CA MET A 17 0.675 -0.876 -7.634 1.00 0.00 C ATOM 200 C MET A 17 -0.362 -1.838 -7.064 1.00 0.00 C ATOM 201 O MET A 17 -1.562 -1.565 -7.100 1.00 0.00 O ATOM 202 CB MET A 17 1.165 -1.383 -8.992 1.00 0.00 C ATOM 203 CG MET A 17 1.926 -0.337 -9.792 1.00 0.00 C ATOM 204 SD MET A 17 2.187 -0.830 -11.507 1.00 0.00 S ATOM 205 CE MET A 17 1.204 0.398 -12.364 1.00 0.00 C ATOM 0 H MET A 17 2.698 -1.011 -7.098 1.00 0.00 H new ATOM 0 HA MET A 17 0.207 0.099 -7.765 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.808 -2.249 -8.837 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.309 -1.722 -9.575 1.00 0.00 H new ATOM 0 HG2 MET A 17 1.376 0.604 -9.768 1.00 0.00 H new ATOM 0 HG3 MET A 17 2.891 -0.155 -9.319 1.00 0.00 H new ATOM 0 HE1 MET A 17 1.264 0.227 -13.439 1.00 0.00 H new ATOM 0 HE2 MET A 17 0.166 0.322 -12.042 1.00 0.00 H new ATOM 0 HE3 MET A 17 1.584 1.393 -12.134 1.00 0.00 H new ATOM 215 N ALA A 18 0.108 -2.965 -6.539 1.00 0.00 N ATOM 216 CA ALA A 18 -0.779 -3.966 -5.959 1.00 0.00 C ATOM 217 C ALA A 18 -1.593 -3.380 -4.810 1.00 0.00 C ATOM 218 O ALA A 18 -2.769 -3.703 -4.641 1.00 0.00 O ATOM 219 CB ALA A 18 0.022 -5.168 -5.482 1.00 0.00 C ATOM 0 H ALA A 18 1.098 -3.208 -6.503 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.475 -4.291 -6.733 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.653 -5.907 -5.051 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.553 -5.609 -6.325 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.741 -4.850 -4.727 1.00 0.00 H new ATOM 225 N LEU A 19 -0.959 -2.518 -4.023 1.00 0.00 N ATOM 226 CA LEU A 19 -1.624 -1.887 -2.888 1.00 0.00 C ATOM 227 C LEU A 19 -2.827 -1.069 -3.348 1.00 0.00 C ATOM 228 O LEU A 19 -3.909 -1.153 -2.766 1.00 0.00 O ATOM 229 CB LEU A 19 -0.643 -0.991 -2.130 1.00 0.00 C ATOM 230 CG LEU A 19 -1.171 -0.354 -0.844 1.00 0.00 C ATOM 231 CD1 LEU A 19 -1.726 -1.418 0.090 1.00 0.00 C ATOM 232 CD2 LEU A 19 -0.075 0.444 -0.155 1.00 0.00 C ATOM 0 H LEU A 19 0.014 -2.240 -4.150 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.976 -2.674 -2.221 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.240 -1.580 -1.884 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.318 -0.194 -2.799 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.980 0.328 -1.105 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.097 -0.946 1.000 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.542 -1.946 -0.404 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.937 -2.126 0.344 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.469 0.890 0.758 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.755 -0.217 0.093 1.00 0.00 H new ATOM 0 HD23 LEU A 19 0.275 1.232 -0.822 1.00 0.00 H new ATOM 244 N LEU A 20 -2.631 -0.278 -4.398 1.00 0.00 N ATOM 245 CA LEU A 20 -3.700 0.555 -4.938 1.00 0.00 C ATOM 246 C LEU A 20 -4.813 -0.304 -5.529 1.00 0.00 C ATOM 247 O LEU A 20 -5.973 -0.192 -5.131 1.00 0.00 O ATOM 248 CB LEU A 20 -3.146 1.498 -6.008 1.00 0.00 C ATOM 249 CG LEU A 20 -2.304 2.669 -5.499 1.00 0.00 C ATOM 250 CD1 LEU A 20 -1.519 3.297 -6.641 1.00 0.00 C ATOM 251 CD2 LEU A 20 -3.187 3.707 -4.822 1.00 0.00 C ATOM 0 H LEU A 20 -1.742 -0.196 -4.892 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.116 1.145 -4.121 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.539 0.914 -6.700 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.983 1.899 -6.579 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.595 2.289 -4.763 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.926 4.128 -6.261 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.858 2.551 -7.081 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.211 3.662 -7.400 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.571 4.533 -4.466 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.920 4.083 -5.536 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.704 3.250 -3.978 1.00 0.00 H new ATOM 263 N GLU A 21 -4.452 -1.163 -6.477 1.00 0.00 N ATOM 264 CA GLU A 21 -5.422 -2.041 -7.121 1.00 0.00 C ATOM 265 C GLU A 21 -6.304 -2.730 -6.083 1.00 0.00 C ATOM 266 O GLU A 21 -7.531 -2.696 -6.176 1.00 0.00 O ATOM 267 CB GLU A 21 -4.705 -3.090 -7.974 1.00 0.00 C ATOM 268 CG GLU A 21 -3.964 -2.504 -9.164 1.00 0.00 C ATOM 269 CD GLU A 21 -3.122 -3.534 -9.892 1.00 0.00 C ATOM 270 OE1 GLU A 21 -3.586 -4.684 -10.035 1.00 0.00 O ATOM 271 OE2 GLU A 21 -2.000 -3.190 -10.318 1.00 0.00 O ATOM 0 H GLU A 21 -3.496 -1.270 -6.816 1.00 0.00 H new ATOM 0 HA GLU A 21 -6.056 -1.431 -7.765 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.997 -3.633 -7.348 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -5.435 -3.815 -8.333 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -4.684 -2.072 -9.859 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.323 -1.691 -8.823 1.00 0.00 H new ATOM 278 N ALA A 22 -5.670 -3.355 -5.097 1.00 0.00 N ATOM 279 CA ALA A 22 -6.396 -4.051 -4.042 1.00 0.00 C ATOM 280 C ALA A 22 -7.376 -3.116 -3.342 1.00 0.00 C ATOM 281 O ALA A 22 -8.567 -3.411 -3.242 1.00 0.00 O ATOM 282 CB ALA A 22 -5.422 -4.647 -3.036 1.00 0.00 C ATOM 0 H ALA A 22 -4.655 -3.394 -5.007 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.968 -4.858 -4.500 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.978 -5.164 -2.254 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.764 -5.354 -3.541 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.825 -3.850 -2.591 1.00 0.00 H new ATOM 288 N VAL A 23 -6.868 -1.987 -2.858 1.00 0.00 N ATOM 289 CA VAL A 23 -7.699 -1.008 -2.167 1.00 0.00 C ATOM 290 C VAL A 23 -8.907 -0.620 -3.012 1.00 0.00 C ATOM 291 O VAL A 23 -10.029 -0.548 -2.512 1.00 0.00 O ATOM 292 CB VAL A 23 -6.899 0.261 -1.819 1.00 0.00 C ATOM 293 CG1 VAL A 23 -7.817 1.330 -1.246 1.00 0.00 C ATOM 294 CG2 VAL A 23 -5.776 -0.066 -0.847 1.00 0.00 C ATOM 0 H VAL A 23 -5.884 -1.728 -2.932 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.041 -1.477 -1.244 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.453 0.651 -2.734 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -7.234 2.219 -1.006 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.582 1.584 -1.980 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.294 0.953 -0.341 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.222 0.843 -0.613 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.197 -0.481 0.069 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -5.104 -0.795 -1.300 1.00 0.00 H new ATOM 304 N MET A 24 -8.669 -0.370 -4.295 1.00 0.00 N ATOM 305 CA MET A 24 -9.738 0.010 -5.211 1.00 0.00 C ATOM 306 C MET A 24 -10.695 -1.155 -5.442 1.00 0.00 C ATOM 307 O MET A 24 -11.909 -0.967 -5.524 1.00 0.00 O ATOM 308 CB MET A 24 -9.154 0.479 -6.545 1.00 0.00 C ATOM 309 CG MET A 24 -8.201 1.655 -6.412 1.00 0.00 C ATOM 310 SD MET A 24 -8.120 2.656 -7.909 1.00 0.00 S ATOM 311 CE MET A 24 -6.967 3.930 -7.402 1.00 0.00 C ATOM 0 H MET A 24 -7.745 -0.424 -4.724 1.00 0.00 H new ATOM 0 HA MET A 24 -10.295 0.831 -4.759 1.00 0.00 H new ATOM 0 HB2 MET A 24 -8.628 -0.353 -7.014 1.00 0.00 H new ATOM 0 HB3 MET A 24 -9.970 0.757 -7.212 1.00 0.00 H new ATOM 0 HG2 MET A 24 -8.517 2.281 -5.578 1.00 0.00 H new ATOM 0 HG3 MET A 24 -7.204 1.285 -6.173 1.00 0.00 H new ATOM 0 HE1 MET A 24 -6.813 4.629 -8.224 1.00 0.00 H new ATOM 0 HE2 MET A 24 -7.370 4.464 -6.542 1.00 0.00 H new ATOM 0 HE3 MET A 24 -6.015 3.473 -7.132 1.00 0.00 H new ATOM 321 N ASP A 25 -10.141 -2.358 -5.548 1.00 0.00 N ATOM 322 CA ASP A 25 -10.946 -3.554 -5.769 1.00 0.00 C ATOM 323 C ASP A 25 -11.868 -3.816 -4.583 1.00 0.00 C ATOM 324 O ASP A 25 -13.087 -3.897 -4.737 1.00 0.00 O ATOM 325 CB ASP A 25 -10.043 -4.765 -6.007 1.00 0.00 C ATOM 326 CG ASP A 25 -10.689 -5.800 -6.907 1.00 0.00 C ATOM 327 OD1 ASP A 25 -10.639 -5.627 -8.143 1.00 0.00 O ATOM 328 OD2 ASP A 25 -11.243 -6.785 -6.375 1.00 0.00 O ATOM 0 H ASP A 25 -9.138 -2.531 -5.484 1.00 0.00 H new ATOM 0 HA ASP A 25 -11.561 -3.390 -6.654 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -9.106 -4.434 -6.454 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -9.795 -5.224 -5.050 1.00 0.00 H new ATOM 333 N CYS A 26 -11.278 -3.948 -3.400 1.00 0.00 N ATOM 334 CA CYS A 26 -12.046 -4.203 -2.186 1.00 0.00 C ATOM 335 C CYS A 26 -12.515 -2.896 -1.555 1.00 0.00 C ATOM 336 O CYS A 26 -13.713 -2.633 -1.466 1.00 0.00 O ATOM 337 CB CYS A 26 -11.206 -4.996 -1.184 1.00 0.00 C ATOM 338 SG CYS A 26 -10.570 -6.560 -1.828 1.00 0.00 S ATOM 0 H CYS A 26 -10.270 -3.883 -3.256 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.924 -4.789 -2.457 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -10.366 -4.380 -0.862 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -11.810 -5.199 -0.300 1.00 0.00 H new ATOM 0 HG CYS A 26 -9.484 -6.883 -1.190 1.00 0.00 H new ATOM 344 N GLY A 27 -11.560 -2.081 -1.116 1.00 0.00 N ATOM 345 CA GLY A 27 -11.895 -0.812 -0.496 1.00 0.00 C ATOM 346 C GLY A 27 -10.943 -0.445 0.624 1.00 0.00 C ATOM 347 O GLY A 27 -9.836 -0.976 0.707 1.00 0.00 O ATOM 0 H GLY A 27 -10.561 -2.277 -1.179 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -11.881 -0.027 -1.252 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -12.911 -0.860 -0.104 1.00 0.00 H new ATOM 351 N PHE A 28 -11.374 0.468 1.489 1.00 0.00 N ATOM 352 CA PHE A 28 -10.551 0.908 2.610 1.00 0.00 C ATOM 353 C PHE A 28 -10.941 0.178 3.891 1.00 0.00 C ATOM 354 O PHE A 28 -12.097 -0.199 4.076 1.00 0.00 O ATOM 355 CB PHE A 28 -10.687 2.419 2.808 1.00 0.00 C ATOM 356 CG PHE A 28 -9.776 2.969 3.867 1.00 0.00 C ATOM 357 CD1 PHE A 28 -8.460 3.286 3.571 1.00 0.00 C ATOM 358 CD2 PHE A 28 -10.235 3.169 5.159 1.00 0.00 C ATOM 359 CE1 PHE A 28 -7.618 3.793 4.543 1.00 0.00 C ATOM 360 CE2 PHE A 28 -9.398 3.677 6.135 1.00 0.00 C ATOM 361 CZ PHE A 28 -8.088 3.988 5.827 1.00 0.00 C ATOM 0 H PHE A 28 -12.288 0.917 1.435 1.00 0.00 H new ATOM 0 HA PHE A 28 -9.512 0.671 2.380 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -10.478 2.921 1.864 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -11.719 2.651 3.071 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -8.088 3.135 2.569 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -11.258 2.925 5.406 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -6.594 4.036 4.299 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -9.768 3.831 7.138 1.00 0.00 H new ATOM 0 HZ PHE A 28 -7.432 4.383 6.589 1.00 0.00 H new ATOM 371 N GLY A 29 -9.967 -0.018 4.774 1.00 0.00 N ATOM 372 CA GLY A 29 -10.227 -0.702 6.027 1.00 0.00 C ATOM 373 C GLY A 29 -10.144 -2.210 5.893 1.00 0.00 C ATOM 374 O GLY A 29 -9.956 -2.918 6.881 1.00 0.00 O ATOM 0 H GLY A 29 -9.002 0.285 4.644 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.509 -0.367 6.776 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -11.218 -0.427 6.389 1.00 0.00 H new ATOM 378 N ASN A 30 -10.286 -2.702 4.666 1.00 0.00 N ATOM 379 CA ASN A 30 -10.228 -4.136 4.406 1.00 0.00 C ATOM 380 C ASN A 30 -8.782 -4.612 4.306 1.00 0.00 C ATOM 381 O ASN A 30 -8.446 -5.430 3.449 1.00 0.00 O ATOM 382 CB ASN A 30 -10.978 -4.472 3.116 1.00 0.00 C ATOM 383 CG ASN A 30 -12.243 -3.651 2.952 1.00 0.00 C ATOM 384 OD1 ASN A 30 -13.030 -3.510 3.888 1.00 0.00 O ATOM 385 ND2 ASN A 30 -12.444 -3.106 1.758 1.00 0.00 N ATOM 0 H ASN A 30 -10.442 -2.129 3.837 1.00 0.00 H new ATOM 0 HA ASN A 30 -10.705 -4.651 5.240 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -10.323 -4.299 2.262 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -11.233 -5.532 3.113 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -13.278 -2.544 1.588 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -11.764 -3.249 1.011 1.00 0.00 H new ATOM 392 N TRP A 31 -7.933 -4.096 5.186 1.00 0.00 N ATOM 393 CA TRP A 31 -6.523 -4.470 5.197 1.00 0.00 C ATOM 394 C TRP A 31 -6.354 -5.967 4.964 1.00 0.00 C ATOM 395 O TRP A 31 -5.390 -6.400 4.334 1.00 0.00 O ATOM 396 CB TRP A 31 -5.879 -4.073 6.527 1.00 0.00 C ATOM 397 CG TRP A 31 -6.039 -2.619 6.853 1.00 0.00 C ATOM 398 CD1 TRP A 31 -6.503 -2.087 8.023 1.00 0.00 C ATOM 399 CD2 TRP A 31 -5.736 -1.510 5.999 1.00 0.00 C ATOM 400 NE1 TRP A 31 -6.508 -0.715 7.947 1.00 0.00 N ATOM 401 CE2 TRP A 31 -6.041 -0.336 6.716 1.00 0.00 C ATOM 402 CE3 TRP A 31 -5.236 -1.395 4.699 1.00 0.00 C ATOM 403 CZ2 TRP A 31 -5.862 0.934 6.174 1.00 0.00 C ATOM 404 CZ3 TRP A 31 -5.059 -0.133 4.163 1.00 0.00 C ATOM 405 CH2 TRP A 31 -5.371 1.017 4.900 1.00 0.00 C ATOM 0 H TRP A 31 -8.195 -3.418 5.901 1.00 0.00 H new ATOM 0 HA TRP A 31 -6.026 -3.937 4.387 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -6.319 -4.668 7.327 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -4.817 -4.316 6.495 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -6.819 -2.661 8.882 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.810 -0.081 8.687 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -4.992 -2.276 4.124 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -6.102 1.822 6.740 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -4.674 -0.032 3.159 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -5.221 1.989 4.453 1.00 0.00 H new ATOM 416 N GLN A 32 -7.298 -6.751 5.475 1.00 0.00 N ATOM 417 CA GLN A 32 -7.252 -8.200 5.321 1.00 0.00 C ATOM 418 C GLN A 32 -7.359 -8.596 3.853 1.00 0.00 C ATOM 419 O GLN A 32 -6.475 -9.260 3.312 1.00 0.00 O ATOM 420 CB GLN A 32 -8.379 -8.855 6.122 1.00 0.00 C ATOM 421 CG GLN A 32 -8.513 -10.349 5.874 1.00 0.00 C ATOM 422 CD GLN A 32 -7.660 -11.175 6.817 1.00 0.00 C ATOM 423 OE1 GLN A 32 -8.087 -11.519 7.919 1.00 0.00 O ATOM 424 NE2 GLN A 32 -6.446 -11.500 6.386 1.00 0.00 N ATOM 0 H GLN A 32 -8.103 -6.407 5.999 1.00 0.00 H new ATOM 0 HA GLN A 32 -6.293 -8.550 5.703 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.204 -8.686 7.184 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -9.322 -8.368 5.872 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -9.558 -10.640 5.986 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -8.229 -10.570 4.845 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -6.133 -11.193 5.465 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -5.827 -12.056 6.976 1.00 0.00 H new ATOM 433 N ASP A 33 -8.448 -8.184 3.212 1.00 0.00 N ATOM 434 CA ASP A 33 -8.671 -8.495 1.805 1.00 0.00 C ATOM 435 C ASP A 33 -7.509 -8.000 0.949 1.00 0.00 C ATOM 436 O ASP A 33 -7.012 -8.721 0.083 1.00 0.00 O ATOM 437 CB ASP A 33 -9.980 -7.866 1.323 1.00 0.00 C ATOM 438 CG ASP A 33 -10.641 -8.676 0.225 1.00 0.00 C ATOM 439 OD1 ASP A 33 -9.910 -9.266 -0.599 1.00 0.00 O ATOM 440 OD2 ASP A 33 -11.888 -8.720 0.188 1.00 0.00 O ATOM 0 H ASP A 33 -9.190 -7.634 3.645 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.738 -9.578 1.703 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -10.666 -7.772 2.165 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.783 -6.858 0.958 1.00 0.00 H new ATOM 445 N VAL A 34 -7.082 -6.766 1.196 1.00 0.00 N ATOM 446 CA VAL A 34 -5.979 -6.175 0.448 1.00 0.00 C ATOM 447 C VAL A 34 -4.709 -7.006 0.592 1.00 0.00 C ATOM 448 O VAL A 34 -3.946 -7.163 -0.360 1.00 0.00 O ATOM 449 CB VAL A 34 -5.692 -4.735 0.914 1.00 0.00 C ATOM 450 CG1 VAL A 34 -4.561 -4.126 0.100 1.00 0.00 C ATOM 451 CG2 VAL A 34 -6.949 -3.884 0.815 1.00 0.00 C ATOM 0 H VAL A 34 -7.483 -6.156 1.908 1.00 0.00 H new ATOM 0 HA VAL A 34 -6.281 -6.157 -0.599 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.381 -4.764 1.958 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.372 -3.109 0.443 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.659 -4.725 0.226 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.840 -4.107 -0.954 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -6.729 -2.870 1.148 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -7.292 -3.860 -0.219 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -7.729 -4.312 1.446 1.00 0.00 H new ATOM 461 N ALA A 35 -4.489 -7.538 1.791 1.00 0.00 N ATOM 462 CA ALA A 35 -3.313 -8.355 2.060 1.00 0.00 C ATOM 463 C ALA A 35 -3.176 -9.474 1.033 1.00 0.00 C ATOM 464 O ALA A 35 -2.113 -10.079 0.898 1.00 0.00 O ATOM 465 CB ALA A 35 -3.382 -8.933 3.466 1.00 0.00 C ATOM 0 H ALA A 35 -5.110 -7.417 2.591 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.433 -7.717 1.984 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -2.497 -9.541 3.653 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.424 -8.121 4.192 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.274 -9.552 3.562 1.00 0.00 H new ATOM 471 N ASN A 36 -4.258 -9.745 0.311 1.00 0.00 N ATOM 472 CA ASN A 36 -4.258 -10.792 -0.704 1.00 0.00 C ATOM 473 C ASN A 36 -3.086 -10.619 -1.665 1.00 0.00 C ATOM 474 O ASN A 36 -2.224 -11.491 -1.771 1.00 0.00 O ATOM 475 CB ASN A 36 -5.576 -10.778 -1.481 1.00 0.00 C ATOM 476 CG ASN A 36 -6.669 -11.560 -0.779 1.00 0.00 C ATOM 477 OD1 ASN A 36 -6.920 -11.226 0.481 1.00 0.00 O flip ATOM 478 ND2 ASN A 36 -7.282 -12.454 -1.364 1.00 0.00 N flip ATOM 0 H ASN A 36 -5.146 -9.254 0.410 1.00 0.00 H new ATOM 0 HA ASN A 36 -4.152 -11.752 -0.199 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -5.902 -9.747 -1.619 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -5.414 -11.197 -2.474 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -7.056 -12.677 -2.333 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -8.016 -12.971 -0.879 1.00 0.00 H new ATOM 485 N GLN A 37 -3.061 -9.487 -2.361 1.00 0.00 N ATOM 486 CA GLN A 37 -1.995 -9.200 -3.313 1.00 0.00 C ATOM 487 C GLN A 37 -0.805 -8.548 -2.617 1.00 0.00 C ATOM 488 O GLN A 37 0.302 -8.519 -3.155 1.00 0.00 O ATOM 489 CB GLN A 37 -2.510 -8.289 -4.429 1.00 0.00 C ATOM 490 CG GLN A 37 -3.457 -8.985 -5.393 1.00 0.00 C ATOM 491 CD GLN A 37 -3.708 -8.176 -6.651 1.00 0.00 C ATOM 492 OE1 GLN A 37 -2.957 -8.268 -7.622 1.00 0.00 O ATOM 493 NE2 GLN A 37 -4.768 -7.376 -6.639 1.00 0.00 N ATOM 0 H GLN A 37 -3.766 -8.754 -2.283 1.00 0.00 H new ATOM 0 HA GLN A 37 -1.666 -10.144 -3.747 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -3.021 -7.435 -3.983 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -1.660 -7.896 -4.987 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -3.043 -9.955 -5.666 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -4.406 -9.174 -4.891 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -5.364 -7.331 -5.812 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -4.986 -6.807 -7.457 1.00 0.00 H new ATOM 502 N MET A 38 -1.041 -8.025 -1.419 1.00 0.00 N ATOM 503 CA MET A 38 0.013 -7.373 -0.649 1.00 0.00 C ATOM 504 C MET A 38 0.681 -8.361 0.303 1.00 0.00 C ATOM 505 O MET A 38 1.623 -8.011 1.014 1.00 0.00 O ATOM 506 CB MET A 38 -0.558 -6.193 0.140 1.00 0.00 C ATOM 507 CG MET A 38 -1.219 -5.141 -0.735 1.00 0.00 C ATOM 508 SD MET A 38 -0.090 -4.443 -1.955 1.00 0.00 S ATOM 509 CE MET A 38 1.276 -3.946 -0.908 1.00 0.00 C ATOM 0 H MET A 38 -1.952 -8.039 -0.960 1.00 0.00 H new ATOM 0 HA MET A 38 0.764 -7.004 -1.348 1.00 0.00 H new ATOM 0 HB2 MET A 38 -1.287 -6.566 0.859 1.00 0.00 H new ATOM 0 HB3 MET A 38 0.244 -5.727 0.712 1.00 0.00 H new ATOM 0 HG2 MET A 38 -2.073 -5.585 -1.248 1.00 0.00 H new ATOM 0 HG3 MET A 38 -1.606 -4.341 -0.104 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.762 -3.070 -1.336 1.00 0.00 H new ATOM 0 HE2 MET A 38 0.902 -3.704 0.087 1.00 0.00 H new ATOM 0 HE3 MET A 38 1.995 -4.762 -0.837 1.00 0.00 H new ATOM 519 N CYS A 39 0.186 -9.594 0.311 1.00 0.00 N ATOM 520 CA CYS A 39 0.735 -10.632 1.177 1.00 0.00 C ATOM 521 C CYS A 39 2.234 -10.435 1.379 1.00 0.00 C ATOM 522 O CYS A 39 2.784 -10.797 2.419 1.00 0.00 O ATOM 523 CB CYS A 39 0.464 -12.015 0.584 1.00 0.00 C ATOM 524 SG CYS A 39 0.512 -13.359 1.793 1.00 0.00 S ATOM 0 H CYS A 39 -0.594 -9.899 -0.272 1.00 0.00 H new ATOM 0 HA CYS A 39 0.244 -10.559 2.148 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.515 -12.007 0.104 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.200 -12.215 -0.195 1.00 0.00 H new ATOM 0 HG CYS A 39 0.269 -14.488 1.196 1.00 0.00 H new ATOM 530 N THR A 40 2.890 -9.861 0.376 1.00 0.00 N ATOM 531 CA THR A 40 4.326 -9.620 0.441 1.00 0.00 C ATOM 532 C THR A 40 4.714 -8.964 1.761 1.00 0.00 C ATOM 533 O THR A 40 5.887 -8.942 2.135 1.00 0.00 O ATOM 534 CB THR A 40 4.799 -8.726 -0.721 1.00 0.00 C ATOM 535 OG1 THR A 40 3.969 -7.562 -0.813 1.00 0.00 O ATOM 536 CG2 THR A 40 4.762 -9.486 -2.038 1.00 0.00 C ATOM 0 H THR A 40 2.450 -9.554 -0.491 1.00 0.00 H new ATOM 0 HA THR A 40 4.813 -10.592 0.364 1.00 0.00 H new ATOM 0 HB THR A 40 5.827 -8.424 -0.522 1.00 0.00 H new ATOM 0 HG1 THR A 40 3.269 -7.605 -0.129 1.00 0.00 H new ATOM 0 HG21 THR A 40 5.100 -8.834 -2.844 1.00 0.00 H new ATOM 0 HG22 THR A 40 5.417 -10.355 -1.975 1.00 0.00 H new ATOM 0 HG23 THR A 40 3.742 -9.814 -2.240 1.00 0.00 H new ATOM 544 N LYS A 41 3.721 -8.431 2.466 1.00 0.00 N ATOM 545 CA LYS A 41 3.957 -7.776 3.747 1.00 0.00 C ATOM 546 C LYS A 41 2.786 -8.002 4.697 1.00 0.00 C ATOM 547 O LYS A 41 1.849 -8.737 4.382 1.00 0.00 O ATOM 548 CB LYS A 41 4.180 -6.276 3.543 1.00 0.00 C ATOM 549 CG LYS A 41 5.288 -5.955 2.555 1.00 0.00 C ATOM 550 CD LYS A 41 6.651 -5.955 3.226 1.00 0.00 C ATOM 551 CE LYS A 41 7.733 -5.434 2.292 1.00 0.00 C ATOM 552 NZ LYS A 41 8.339 -6.526 1.481 1.00 0.00 N ATOM 0 H LYS A 41 2.745 -8.440 2.171 1.00 0.00 H new ATOM 0 HA LYS A 41 4.852 -8.213 4.191 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.252 -5.823 3.195 1.00 0.00 H new ATOM 0 HB3 LYS A 41 4.417 -5.818 4.503 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.279 -6.687 1.747 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.103 -4.980 2.104 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.616 -5.338 4.124 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.901 -6.967 3.545 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.308 -4.682 1.628 1.00 0.00 H new ATOM 0 HE3 LYS A 41 8.510 -4.941 2.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 9.071 -6.130 0.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 8.767 -7.232 2.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 7.602 -6.980 0.904 1.00 0.00 H new ATOM 566 N THR A 42 2.843 -7.364 5.862 1.00 0.00 N ATOM 567 CA THR A 42 1.787 -7.495 6.858 1.00 0.00 C ATOM 568 C THR A 42 0.695 -6.454 6.642 1.00 0.00 C ATOM 569 O THR A 42 0.980 -5.273 6.438 1.00 0.00 O ATOM 570 CB THR A 42 2.342 -7.351 8.288 1.00 0.00 C ATOM 571 OG1 THR A 42 2.948 -6.063 8.451 1.00 0.00 O ATOM 572 CG2 THR A 42 3.364 -8.438 8.584 1.00 0.00 C ATOM 0 H THR A 42 3.610 -6.751 6.139 1.00 0.00 H new ATOM 0 HA THR A 42 1.363 -8.492 6.739 1.00 0.00 H new ATOM 0 HB THR A 42 1.513 -7.454 8.988 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.297 -5.979 9.363 1.00 0.00 H new ATOM 0 HG21 THR A 42 3.742 -8.316 9.599 1.00 0.00 H new ATOM 0 HG22 THR A 42 2.893 -9.416 8.487 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.191 -8.362 7.878 1.00 0.00 H new ATOM 580 N LYS A 43 -0.557 -6.897 6.688 1.00 0.00 N ATOM 581 CA LYS A 43 -1.693 -6.004 6.500 1.00 0.00 C ATOM 582 C LYS A 43 -1.457 -4.668 7.197 1.00 0.00 C ATOM 583 O LYS A 43 -1.913 -3.625 6.730 1.00 0.00 O ATOM 584 CB LYS A 43 -2.972 -6.651 7.035 1.00 0.00 C ATOM 585 CG LYS A 43 -2.993 -6.797 8.547 1.00 0.00 C ATOM 586 CD LYS A 43 -4.386 -7.128 9.056 1.00 0.00 C ATOM 587 CE LYS A 43 -5.166 -5.869 9.404 1.00 0.00 C ATOM 588 NZ LYS A 43 -4.820 -5.359 10.759 1.00 0.00 N ATOM 0 H LYS A 43 -0.810 -7.871 6.854 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.805 -5.821 5.431 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -3.829 -6.053 6.724 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -3.088 -7.635 6.582 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.299 -7.582 8.847 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -2.647 -5.872 9.008 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -4.927 -7.694 8.298 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -4.311 -7.766 9.937 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -4.960 -5.097 8.662 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -6.235 -6.079 9.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -5.372 -4.501 10.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -5.040 -6.085 11.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -3.805 -5.134 10.797 1.00 0.00 H new ATOM 602 N GLU A 44 -0.740 -4.708 8.316 1.00 0.00 N ATOM 603 CA GLU A 44 -0.443 -3.499 9.076 1.00 0.00 C ATOM 604 C GLU A 44 0.447 -2.556 8.272 1.00 0.00 C ATOM 605 O GLU A 44 0.229 -1.345 8.256 1.00 0.00 O ATOM 606 CB GLU A 44 0.238 -3.857 10.399 1.00 0.00 C ATOM 607 CG GLU A 44 -0.729 -4.319 11.476 1.00 0.00 C ATOM 608 CD GLU A 44 -0.125 -4.265 12.865 1.00 0.00 C ATOM 609 OE1 GLU A 44 0.501 -3.237 13.200 1.00 0.00 O ATOM 610 OE2 GLU A 44 -0.277 -5.250 13.618 1.00 0.00 O ATOM 0 H GLU A 44 -0.354 -5.563 8.716 1.00 0.00 H new ATOM 0 HA GLU A 44 -1.384 -2.991 9.286 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.971 -4.643 10.219 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.786 -2.988 10.763 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.623 -3.696 11.448 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -1.046 -5.340 11.261 1.00 0.00 H new ATOM 617 N GLU A 45 1.450 -3.121 7.607 1.00 0.00 N ATOM 618 CA GLU A 45 2.374 -2.330 6.802 1.00 0.00 C ATOM 619 C GLU A 45 1.675 -1.768 5.567 1.00 0.00 C ATOM 620 O GLU A 45 1.976 -0.660 5.121 1.00 0.00 O ATOM 621 CB GLU A 45 3.574 -3.179 6.381 1.00 0.00 C ATOM 622 CG GLU A 45 4.643 -3.299 7.454 1.00 0.00 C ATOM 623 CD GLU A 45 5.579 -2.106 7.481 1.00 0.00 C ATOM 624 OE1 GLU A 45 5.924 -1.600 6.393 1.00 0.00 O ATOM 625 OE2 GLU A 45 5.966 -1.680 8.589 1.00 0.00 O ATOM 0 H GLU A 45 1.643 -4.122 7.610 1.00 0.00 H new ATOM 0 HA GLU A 45 2.724 -1.496 7.411 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.226 -4.177 6.114 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.018 -2.746 5.485 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.165 -3.403 8.428 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.222 -4.207 7.285 1.00 0.00 H new ATOM 632 N CYS A 46 0.743 -2.540 5.020 1.00 0.00 N ATOM 633 CA CYS A 46 0.002 -2.121 3.835 1.00 0.00 C ATOM 634 C CYS A 46 -0.834 -0.879 4.128 1.00 0.00 C ATOM 635 O CYS A 46 -1.068 -0.055 3.244 1.00 0.00 O ATOM 636 CB CYS A 46 -0.900 -3.254 3.345 1.00 0.00 C ATOM 637 SG CYS A 46 -0.045 -4.830 3.114 1.00 0.00 S ATOM 0 H CYS A 46 0.482 -3.459 5.378 1.00 0.00 H new ATOM 0 HA CYS A 46 0.722 -1.876 3.054 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -1.711 -3.394 4.060 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.356 -2.958 2.400 1.00 0.00 H new ATOM 0 HG CYS A 46 0.431 -5.237 4.253 1.00 0.00 H new ATOM 643 N GLU A 47 -1.282 -0.754 5.373 1.00 0.00 N ATOM 644 CA GLU A 47 -2.095 0.386 5.781 1.00 0.00 C ATOM 645 C GLU A 47 -1.243 1.648 5.896 1.00 0.00 C ATOM 646 O GLU A 47 -1.418 2.600 5.136 1.00 0.00 O ATOM 647 CB GLU A 47 -2.783 0.099 7.116 1.00 0.00 C ATOM 648 CG GLU A 47 -3.212 1.351 7.863 1.00 0.00 C ATOM 649 CD GLU A 47 -3.685 1.057 9.273 1.00 0.00 C ATOM 650 OE1 GLU A 47 -4.077 -0.099 9.538 1.00 0.00 O ATOM 651 OE2 GLU A 47 -3.663 1.983 10.111 1.00 0.00 O ATOM 0 H GLU A 47 -1.096 -1.427 6.116 1.00 0.00 H new ATOM 0 HA GLU A 47 -2.855 0.549 5.017 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -3.659 -0.525 6.937 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.106 -0.476 7.747 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -2.376 2.050 7.903 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.013 1.843 7.310 1.00 0.00 H new ATOM 658 N LYS A 48 -0.322 1.647 6.854 1.00 0.00 N ATOM 659 CA LYS A 48 0.558 2.789 7.070 1.00 0.00 C ATOM 660 C LYS A 48 1.184 3.251 5.758 1.00 0.00 C ATOM 661 O LYS A 48 1.038 4.408 5.362 1.00 0.00 O ATOM 662 CB LYS A 48 1.657 2.430 8.073 1.00 0.00 C ATOM 663 CG LYS A 48 1.241 2.612 9.522 1.00 0.00 C ATOM 664 CD LYS A 48 2.311 2.109 10.477 1.00 0.00 C ATOM 665 CE LYS A 48 2.217 0.604 10.676 1.00 0.00 C ATOM 666 NZ LYS A 48 3.039 -0.139 9.681 1.00 0.00 N ATOM 0 H LYS A 48 -0.166 0.868 7.493 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.041 3.605 7.473 1.00 0.00 H new ATOM 0 HB2 LYS A 48 1.955 1.393 7.917 1.00 0.00 H new ATOM 0 HB3 LYS A 48 2.533 3.047 7.875 1.00 0.00 H new ATOM 0 HG2 LYS A 48 1.046 3.667 9.716 1.00 0.00 H new ATOM 0 HG3 LYS A 48 0.309 2.077 9.704 1.00 0.00 H new ATOM 0 HD2 LYS A 48 3.297 2.365 10.088 1.00 0.00 H new ATOM 0 HD3 LYS A 48 2.207 2.612 11.439 1.00 0.00 H new ATOM 0 HE2 LYS A 48 2.548 0.349 11.683 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.176 0.291 10.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 2.433 -0.802 9.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 3.472 0.534 9.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 3.786 -0.669 10.174 1.00 0.00 H new ATOM 680 N HIS A 49 1.880 2.339 5.087 1.00 0.00 N ATOM 681 CA HIS A 49 2.526 2.652 3.817 1.00 0.00 C ATOM 682 C HIS A 49 1.583 3.433 2.906 1.00 0.00 C ATOM 683 O HIS A 49 1.989 4.399 2.258 1.00 0.00 O ATOM 684 CB HIS A 49 2.980 1.369 3.121 1.00 0.00 C ATOM 685 CG HIS A 49 3.701 1.611 1.831 1.00 0.00 C ATOM 686 ND1 HIS A 49 5.074 1.694 1.740 1.00 0.00 N ATOM 687 CD2 HIS A 49 3.231 1.785 0.573 1.00 0.00 C ATOM 688 CE1 HIS A 49 5.418 1.911 0.483 1.00 0.00 C ATOM 689 NE2 HIS A 49 4.318 1.970 -0.246 1.00 0.00 N ATOM 0 H HIS A 49 2.011 1.378 5.401 1.00 0.00 H new ATOM 0 HA HIS A 49 3.399 3.271 4.025 1.00 0.00 H new ATOM 0 HB2 HIS A 49 3.632 0.812 3.793 1.00 0.00 H new ATOM 0 HB3 HIS A 49 2.109 0.742 2.929 1.00 0.00 H new ATOM 0 HD2 HIS A 49 2.194 1.779 0.270 1.00 0.00 H new ATOM 0 HE1 HIS A 49 6.427 2.021 0.114 1.00 0.00 H new ATOM 0 HE2 HIS A 49 4.282 2.127 -1.253 1.00 0.00 H new ATOM 698 N TYR A 50 0.326 3.009 2.861 1.00 0.00 N ATOM 699 CA TYR A 50 -0.673 3.666 2.027 1.00 0.00 C ATOM 700 C TYR A 50 -0.932 5.091 2.507 1.00 0.00 C ATOM 701 O TYR A 50 -0.709 6.054 1.775 1.00 0.00 O ATOM 702 CB TYR A 50 -1.979 2.868 2.034 1.00 0.00 C ATOM 703 CG TYR A 50 -3.091 3.520 1.243 1.00 0.00 C ATOM 704 CD1 TYR A 50 -3.838 4.559 1.785 1.00 0.00 C ATOM 705 CD2 TYR A 50 -3.395 3.097 -0.045 1.00 0.00 C ATOM 706 CE1 TYR A 50 -4.855 5.157 1.067 1.00 0.00 C ATOM 707 CE2 TYR A 50 -4.409 3.690 -0.771 1.00 0.00 C ATOM 708 CZ TYR A 50 -5.137 4.719 -0.211 1.00 0.00 C ATOM 709 OH TYR A 50 -6.149 5.312 -0.930 1.00 0.00 O ATOM 0 H TYR A 50 -0.026 2.213 3.392 1.00 0.00 H new ATOM 0 HA TYR A 50 -0.287 3.710 1.009 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -1.790 1.874 1.628 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -2.308 2.734 3.065 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -3.620 4.905 2.785 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -2.828 2.290 -0.486 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -5.426 5.963 1.503 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.631 3.350 -1.772 1.00 0.00 H new ATOM 0 HH TYR A 50 -6.217 4.887 -1.811 1.00 0.00 H new ATOM 719 N MET A 51 -1.404 5.215 3.743 1.00 0.00 N ATOM 720 CA MET A 51 -1.692 6.521 4.323 1.00 0.00 C ATOM 721 C MET A 51 -0.430 7.376 4.392 1.00 0.00 C ATOM 722 O MET A 51 -0.500 8.593 4.561 1.00 0.00 O ATOM 723 CB MET A 51 -2.290 6.361 5.722 1.00 0.00 C ATOM 724 CG MET A 51 -3.658 5.698 5.726 1.00 0.00 C ATOM 725 SD MET A 51 -4.658 6.176 7.148 1.00 0.00 S ATOM 726 CE MET A 51 -5.277 7.767 6.608 1.00 0.00 C ATOM 0 H MET A 51 -1.595 4.427 4.362 1.00 0.00 H new ATOM 0 HA MET A 51 -2.416 7.024 3.681 1.00 0.00 H new ATOM 0 HB2 MET A 51 -1.608 5.771 6.335 1.00 0.00 H new ATOM 0 HB3 MET A 51 -2.370 7.343 6.189 1.00 0.00 H new ATOM 0 HG2 MET A 51 -4.187 5.961 4.810 1.00 0.00 H new ATOM 0 HG3 MET A 51 -3.533 4.615 5.723 1.00 0.00 H new ATOM 0 HE1 MET A 51 -5.915 8.192 7.383 1.00 0.00 H new ATOM 0 HE2 MET A 51 -4.439 8.438 6.419 1.00 0.00 H new ATOM 0 HE3 MET A 51 -5.854 7.641 5.692 1.00 0.00 H new ATOM 736 N LYS A 52 0.724 6.730 4.260 1.00 0.00 N ATOM 737 CA LYS A 52 2.002 7.430 4.306 1.00 0.00 C ATOM 738 C LYS A 52 2.133 8.402 3.137 1.00 0.00 C ATOM 739 O LYS A 52 2.224 9.614 3.332 1.00 0.00 O ATOM 740 CB LYS A 52 3.157 6.427 4.280 1.00 0.00 C ATOM 741 CG LYS A 52 4.422 6.939 4.947 1.00 0.00 C ATOM 742 CD LYS A 52 5.138 7.959 4.077 1.00 0.00 C ATOM 743 CE LYS A 52 6.576 8.164 4.526 1.00 0.00 C ATOM 744 NZ LYS A 52 6.654 8.911 5.812 1.00 0.00 N ATOM 0 H LYS A 52 0.800 5.722 4.120 1.00 0.00 H new ATOM 0 HA LYS A 52 2.043 7.999 5.235 1.00 0.00 H new ATOM 0 HB2 LYS A 52 2.841 5.509 4.775 1.00 0.00 H new ATOM 0 HB3 LYS A 52 3.381 6.170 3.245 1.00 0.00 H new ATOM 0 HG2 LYS A 52 4.171 7.390 5.907 1.00 0.00 H new ATOM 0 HG3 LYS A 52 5.090 6.103 5.153 1.00 0.00 H new ATOM 0 HD2 LYS A 52 5.124 7.627 3.039 1.00 0.00 H new ATOM 0 HD3 LYS A 52 4.605 8.909 4.115 1.00 0.00 H new ATOM 0 HE2 LYS A 52 7.063 7.195 4.638 1.00 0.00 H new ATOM 0 HE3 LYS A 52 7.123 8.708 3.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 7.651 9.030 6.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 6.212 9.845 5.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 6.154 8.380 6.553 1.00 0.00 H new