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 -161:sc= -0.292 (180deg=-1.07) USER MOD Set 1.2: A 46 CYS SG : rot 56:sc= -1.25 USER MOD Single : A 12 THR OG1 : rot -111:sc= 0.407 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 159:sc=-0.00307 (180deg=-0.559) USER MOD Single : A 26 CYS SG : rot 168:sc= -3.57! USER MOD Single : A 30 ASN :FLIP amide:sc= -1.53 F(o=-4.2!,f=-1.5) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 ASN :FLIP amide:sc= -0.806 F(o=-1.8!,f=-0.81) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 CYS SG : rot 39:sc= 0.843 USER MOD Single : A 40 THR OG1 : rot -130:sc= -0.226 USER MOD Single : A 41 LYS NZ :NH3+ -107:sc= 0.0236 (180deg=0) USER MOD Single : A 42 THR OG1 : rot -101:sc= 0.193 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 MET CE :methyl -150:sc= 0 (180deg=-0.00832) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 127 N THR A 12 8.537 -2.363 -2.931 1.00 0.00 N ATOM 128 CA THR A 12 8.875 -2.434 -4.346 1.00 0.00 C ATOM 129 C THR A 12 7.803 -1.770 -5.202 1.00 0.00 C ATOM 130 O THR A 12 6.697 -1.503 -4.732 1.00 0.00 O ATOM 131 CB THR A 12 9.054 -3.893 -4.808 1.00 0.00 C ATOM 132 OG1 THR A 12 7.795 -4.573 -4.782 1.00 0.00 O ATOM 133 CG2 THR A 12 10.050 -4.624 -3.920 1.00 0.00 C ATOM 0 HA THR A 12 9.818 -1.902 -4.473 1.00 0.00 H new ATOM 0 HB THR A 12 9.440 -3.883 -5.827 1.00 0.00 H new ATOM 0 HG1 THR A 12 7.801 -5.245 -4.069 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.160 -5.652 -4.266 1.00 0.00 H new ATOM 0 HG22 THR A 12 11.016 -4.121 -3.966 1.00 0.00 H new ATOM 0 HG23 THR A 12 9.689 -4.624 -2.892 1.00 0.00 H new ATOM 141 N ALA A 13 8.136 -1.506 -6.461 1.00 0.00 N ATOM 142 CA ALA A 13 7.200 -0.876 -7.384 1.00 0.00 C ATOM 143 C ALA A 13 5.927 -1.703 -7.525 1.00 0.00 C ATOM 144 O ALA A 13 4.826 -1.157 -7.594 1.00 0.00 O ATOM 145 CB ALA A 13 7.854 -0.673 -8.743 1.00 0.00 C ATOM 0 H ALA A 13 9.048 -1.719 -6.865 1.00 0.00 H new ATOM 0 HA ALA A 13 6.926 0.097 -6.976 1.00 0.00 H new ATOM 0 HB1 ALA A 13 7.143 -0.202 -9.422 1.00 0.00 H new ATOM 0 HB2 ALA A 13 8.730 -0.034 -8.633 1.00 0.00 H new ATOM 0 HB3 ALA A 13 8.158 -1.638 -9.148 1.00 0.00 H new ATOM 151 N GLN A 14 6.086 -3.022 -7.567 1.00 0.00 N ATOM 152 CA GLN A 14 4.948 -3.924 -7.702 1.00 0.00 C ATOM 153 C GLN A 14 4.000 -3.785 -6.515 1.00 0.00 C ATOM 154 O GLN A 14 2.788 -3.666 -6.689 1.00 0.00 O ATOM 155 CB GLN A 14 5.429 -5.372 -7.819 1.00 0.00 C ATOM 156 CG GLN A 14 6.218 -5.650 -9.088 1.00 0.00 C ATOM 157 CD GLN A 14 6.381 -7.132 -9.360 1.00 0.00 C ATOM 158 OE1 GLN A 14 5.410 -7.833 -9.650 1.00 0.00 O ATOM 159 NE2 GLN A 14 7.613 -7.619 -9.269 1.00 0.00 N ATOM 0 H GLN A 14 6.991 -3.489 -7.510 1.00 0.00 H new ATOM 0 HA GLN A 14 4.408 -3.654 -8.609 1.00 0.00 H new ATOM 0 HB2 GLN A 14 6.050 -5.611 -6.955 1.00 0.00 H new ATOM 0 HB3 GLN A 14 4.566 -6.037 -7.785 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.715 -5.182 -9.934 1.00 0.00 H new ATOM 0 HG3 GLN A 14 7.202 -5.189 -9.008 1.00 0.00 H new ATOM 0 HE21 GLN A 14 8.388 -7.003 -9.026 1.00 0.00 H new ATOM 0 HE22 GLN A 14 7.784 -8.610 -9.442 1.00 0.00 H new ATOM 168 N GLU A 15 4.561 -3.801 -5.310 1.00 0.00 N ATOM 169 CA GLU A 15 3.764 -3.678 -4.096 1.00 0.00 C ATOM 170 C GLU A 15 2.882 -2.434 -4.147 1.00 0.00 C ATOM 171 O GLU A 15 1.693 -2.491 -3.838 1.00 0.00 O ATOM 172 CB GLU A 15 4.674 -3.621 -2.866 1.00 0.00 C ATOM 173 CG GLU A 15 4.979 -4.985 -2.271 1.00 0.00 C ATOM 174 CD GLU A 15 5.420 -5.992 -3.316 1.00 0.00 C ATOM 175 OE1 GLU A 15 4.666 -6.205 -4.289 1.00 0.00 O ATOM 176 OE2 GLU A 15 6.517 -6.566 -3.162 1.00 0.00 O ATOM 0 H GLU A 15 5.564 -3.898 -5.149 1.00 0.00 H new ATOM 0 HA GLU A 15 3.121 -4.555 -4.024 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.611 -3.136 -3.140 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.203 -2.999 -2.105 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.761 -4.882 -1.518 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.092 -5.361 -1.761 1.00 0.00 H new ATOM 183 N GLU A 16 3.475 -1.311 -4.541 1.00 0.00 N ATOM 184 CA GLU A 16 2.743 -0.053 -4.631 1.00 0.00 C ATOM 185 C GLU A 16 1.483 -0.216 -5.476 1.00 0.00 C ATOM 186 O GLU A 16 0.368 -0.045 -4.985 1.00 0.00 O ATOM 187 CB GLU A 16 3.634 1.038 -5.230 1.00 0.00 C ATOM 188 CG GLU A 16 4.838 1.381 -4.369 1.00 0.00 C ATOM 189 CD GLU A 16 5.336 2.795 -4.599 1.00 0.00 C ATOM 190 OE1 GLU A 16 6.161 2.992 -5.516 1.00 0.00 O ATOM 191 OE2 GLU A 16 4.901 3.704 -3.862 1.00 0.00 O ATOM 0 H GLU A 16 4.459 -1.247 -4.803 1.00 0.00 H new ATOM 0 HA GLU A 16 2.448 0.240 -3.623 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.980 0.714 -6.212 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.039 1.938 -5.383 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.575 1.259 -3.318 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.643 0.677 -4.580 1.00 0.00 H new ATOM 198 N MET A 17 1.670 -0.548 -6.750 1.00 0.00 N ATOM 199 CA MET A 17 0.549 -0.735 -7.663 1.00 0.00 C ATOM 200 C MET A 17 -0.446 -1.746 -7.102 1.00 0.00 C ATOM 201 O MET A 17 -1.656 -1.528 -7.143 1.00 0.00 O ATOM 202 CB MET A 17 1.050 -1.199 -9.032 1.00 0.00 C ATOM 203 CG MET A 17 1.969 -0.199 -9.714 1.00 0.00 C ATOM 204 SD MET A 17 1.979 -0.378 -11.508 1.00 0.00 S ATOM 205 CE MET A 17 1.211 1.162 -12.007 1.00 0.00 C ATOM 0 H MET A 17 2.587 -0.693 -7.173 1.00 0.00 H new ATOM 0 HA MET A 17 0.041 0.223 -7.776 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.579 -2.145 -8.915 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.193 -1.391 -9.677 1.00 0.00 H new ATOM 0 HG2 MET A 17 1.655 0.812 -9.455 1.00 0.00 H new ATOM 0 HG3 MET A 17 2.983 -0.325 -9.334 1.00 0.00 H new ATOM 0 HE1 MET A 17 1.146 1.200 -13.094 1.00 0.00 H new ATOM 0 HE2 MET A 17 0.210 1.224 -11.581 1.00 0.00 H new ATOM 0 HE3 MET A 17 1.810 2.000 -11.650 1.00 0.00 H new ATOM 215 N ALA A 18 0.073 -2.853 -6.580 1.00 0.00 N ATOM 216 CA ALA A 18 -0.770 -3.896 -6.010 1.00 0.00 C ATOM 217 C ALA A 18 -1.615 -3.354 -4.863 1.00 0.00 C ATOM 218 O ALA A 18 -2.783 -3.716 -4.713 1.00 0.00 O ATOM 219 CB ALA A 18 0.084 -5.062 -5.534 1.00 0.00 C ATOM 0 H ALA A 18 1.073 -3.050 -6.540 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.446 -4.248 -6.789 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.558 -5.834 -5.110 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.639 -5.474 -6.377 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.783 -4.714 -4.774 1.00 0.00 H new ATOM 225 N LEU A 19 -1.019 -2.485 -4.054 1.00 0.00 N ATOM 226 CA LEU A 19 -1.717 -1.892 -2.919 1.00 0.00 C ATOM 227 C LEU A 19 -2.963 -1.141 -3.377 1.00 0.00 C ATOM 228 O LEU A 19 -4.049 -1.324 -2.826 1.00 0.00 O ATOM 229 CB LEU A 19 -0.787 -0.944 -2.161 1.00 0.00 C ATOM 230 CG LEU A 19 -1.328 -0.380 -0.846 1.00 0.00 C ATOM 231 CD1 LEU A 19 -1.782 -1.506 0.071 1.00 0.00 C ATOM 232 CD2 LEU A 19 -0.276 0.478 -0.160 1.00 0.00 C ATOM 0 H LEU A 19 -0.053 -2.175 -4.163 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.025 -2.698 -2.253 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.144 -1.471 -1.951 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.540 -0.109 -2.817 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.190 0.249 -1.070 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.164 -1.086 1.002 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.570 -2.079 -0.419 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.938 -2.161 0.288 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.679 0.871 0.774 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.606 -0.127 0.051 1.00 0.00 H new ATOM 0 HD23 LEU A 19 0.000 1.306 -0.813 1.00 0.00 H new ATOM 244 N LEU A 20 -2.800 -0.298 -4.391 1.00 0.00 N ATOM 245 CA LEU A 20 -3.912 0.479 -4.926 1.00 0.00 C ATOM 246 C LEU A 20 -4.989 -0.435 -5.501 1.00 0.00 C ATOM 247 O LEU A 20 -6.145 -0.387 -5.083 1.00 0.00 O ATOM 248 CB LEU A 20 -3.414 1.442 -6.006 1.00 0.00 C ATOM 249 CG LEU A 20 -2.558 2.612 -5.520 1.00 0.00 C ATOM 250 CD1 LEU A 20 -1.819 3.253 -6.684 1.00 0.00 C ATOM 251 CD2 LEU A 20 -3.420 3.640 -4.802 1.00 0.00 C ATOM 0 H LEU A 20 -1.908 -0.135 -4.859 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.348 1.053 -4.109 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.836 0.872 -6.733 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.279 1.845 -6.532 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.820 2.229 -4.815 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.215 4.084 -6.319 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.172 2.514 -7.155 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.540 3.622 -7.414 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.795 4.466 -4.463 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.181 4.018 -5.485 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.903 3.174 -3.943 1.00 0.00 H new ATOM 263 N GLU A 21 -4.599 -1.269 -6.460 1.00 0.00 N ATOM 264 CA GLU A 21 -5.532 -2.196 -7.091 1.00 0.00 C ATOM 265 C GLU A 21 -6.427 -2.861 -6.049 1.00 0.00 C ATOM 266 O GLU A 21 -7.652 -2.850 -6.170 1.00 0.00 O ATOM 267 CB GLU A 21 -4.770 -3.263 -7.880 1.00 0.00 C ATOM 268 CG GLU A 21 -4.338 -2.804 -9.263 1.00 0.00 C ATOM 269 CD GLU A 21 -5.509 -2.618 -10.208 1.00 0.00 C ATOM 270 OE1 GLU A 21 -6.030 -3.633 -10.716 1.00 0.00 O ATOM 271 OE2 GLU A 21 -5.904 -1.456 -10.440 1.00 0.00 O ATOM 0 H GLU A 21 -3.645 -1.322 -6.817 1.00 0.00 H new ATOM 0 HA GLU A 21 -6.161 -1.628 -7.776 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.888 -3.561 -7.313 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -5.399 -4.148 -7.980 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.793 -1.864 -9.176 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.648 -3.534 -9.685 1.00 0.00 H new ATOM 278 N ALA A 22 -5.806 -3.438 -5.026 1.00 0.00 N ATOM 279 CA ALA A 22 -6.545 -4.106 -3.962 1.00 0.00 C ATOM 280 C ALA A 22 -7.418 -3.118 -3.196 1.00 0.00 C ATOM 281 O ALA A 22 -8.551 -3.430 -2.830 1.00 0.00 O ATOM 282 CB ALA A 22 -5.585 -4.810 -3.014 1.00 0.00 C ATOM 0 H ALA A 22 -4.793 -3.456 -4.911 1.00 0.00 H new ATOM 0 HA ALA A 22 -7.198 -4.850 -4.419 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -6.151 -5.305 -2.224 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.007 -5.552 -3.566 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.908 -4.079 -2.572 1.00 0.00 H new ATOM 288 N VAL A 23 -6.883 -1.925 -2.956 1.00 0.00 N ATOM 289 CA VAL A 23 -7.614 -0.891 -2.233 1.00 0.00 C ATOM 290 C VAL A 23 -8.843 -0.439 -3.014 1.00 0.00 C ATOM 291 O VAL A 23 -9.835 -0.002 -2.432 1.00 0.00 O ATOM 292 CB VAL A 23 -6.722 0.332 -1.948 1.00 0.00 C ATOM 293 CG1 VAL A 23 -7.550 1.478 -1.387 1.00 0.00 C ATOM 294 CG2 VAL A 23 -5.597 -0.041 -0.994 1.00 0.00 C ATOM 0 H VAL A 23 -5.946 -1.651 -3.252 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.930 -1.330 -1.286 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.277 0.663 -2.887 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.903 2.333 -1.192 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.317 1.760 -2.109 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.025 1.163 -0.458 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -4.976 0.835 -0.803 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.020 -0.398 -0.055 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -4.988 -0.827 -1.440 1.00 0.00 H new ATOM 304 N MET A 24 -8.769 -0.547 -4.337 1.00 0.00 N ATOM 305 CA MET A 24 -9.877 -0.151 -5.199 1.00 0.00 C ATOM 306 C MET A 24 -10.742 -1.354 -5.560 1.00 0.00 C ATOM 307 O MET A 24 -11.927 -1.210 -5.861 1.00 0.00 O ATOM 308 CB MET A 24 -9.348 0.513 -6.472 1.00 0.00 C ATOM 309 CG MET A 24 -8.284 1.567 -6.211 1.00 0.00 C ATOM 310 SD MET A 24 -8.289 2.879 -7.448 1.00 0.00 S ATOM 311 CE MET A 24 -6.629 2.730 -8.105 1.00 0.00 C ATOM 0 H MET A 24 -7.954 -0.905 -4.835 1.00 0.00 H new ATOM 0 HA MET A 24 -10.492 0.565 -4.653 1.00 0.00 H new ATOM 0 HB2 MET A 24 -8.935 -0.254 -7.127 1.00 0.00 H new ATOM 0 HB3 MET A 24 -10.180 0.973 -7.005 1.00 0.00 H new ATOM 0 HG2 MET A 24 -8.443 2.002 -5.224 1.00 0.00 H new ATOM 0 HG3 MET A 24 -7.303 1.092 -6.195 1.00 0.00 H new ATOM 0 HE1 MET A 24 -6.587 3.187 -9.094 1.00 0.00 H new ATOM 0 HE2 MET A 24 -5.928 3.236 -7.441 1.00 0.00 H new ATOM 0 HE3 MET A 24 -6.361 1.676 -8.181 1.00 0.00 H new ATOM 321 N ASP A 25 -10.142 -2.539 -5.529 1.00 0.00 N ATOM 322 CA ASP A 25 -10.858 -3.767 -5.853 1.00 0.00 C ATOM 323 C ASP A 25 -11.691 -4.240 -4.666 1.00 0.00 C ATOM 324 O ASP A 25 -12.807 -4.732 -4.835 1.00 0.00 O ATOM 325 CB ASP A 25 -9.874 -4.862 -6.270 1.00 0.00 C ATOM 326 CG ASP A 25 -9.639 -4.890 -7.767 1.00 0.00 C ATOM 327 OD1 ASP A 25 -10.627 -4.797 -8.524 1.00 0.00 O ATOM 328 OD2 ASP A 25 -8.466 -5.005 -8.182 1.00 0.00 O ATOM 0 H ASP A 25 -9.162 -2.675 -5.283 1.00 0.00 H new ATOM 0 HA ASP A 25 -11.530 -3.557 -6.685 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -8.924 -4.706 -5.759 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -10.255 -5.831 -5.947 1.00 0.00 H new ATOM 333 N CYS A 26 -11.141 -4.088 -3.466 1.00 0.00 N ATOM 334 CA CYS A 26 -11.832 -4.501 -2.250 1.00 0.00 C ATOM 335 C CYS A 26 -12.432 -3.297 -1.531 1.00 0.00 C ATOM 336 O CYS A 26 -13.641 -3.231 -1.312 1.00 0.00 O ATOM 337 CB CYS A 26 -10.872 -5.241 -1.319 1.00 0.00 C ATOM 338 SG CYS A 26 -10.125 -6.717 -2.049 1.00 0.00 S ATOM 0 H CYS A 26 -10.219 -3.682 -3.309 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.642 -5.174 -2.532 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -10.079 -4.558 -1.015 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -11.409 -5.528 -0.415 1.00 0.00 H new ATOM 0 HG CYS A 26 -9.148 -7.127 -1.295 1.00 0.00 H new ATOM 344 N GLY A 27 -11.577 -2.348 -1.163 1.00 0.00 N ATOM 345 CA GLY A 27 -12.041 -1.160 -0.470 1.00 0.00 C ATOM 346 C GLY A 27 -11.140 -0.774 0.686 1.00 0.00 C ATOM 347 O GLY A 27 -10.297 -1.562 1.115 1.00 0.00 O ATOM 0 H GLY A 27 -10.572 -2.380 -1.332 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -12.098 -0.331 -1.175 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -13.051 -1.331 -0.098 1.00 0.00 H new ATOM 351 N PHE A 28 -11.316 0.443 1.191 1.00 0.00 N ATOM 352 CA PHE A 28 -10.509 0.933 2.302 1.00 0.00 C ATOM 353 C PHE A 28 -10.925 0.268 3.611 1.00 0.00 C ATOM 354 O PHE A 28 -12.092 -0.071 3.805 1.00 0.00 O ATOM 355 CB PHE A 28 -10.642 2.452 2.425 1.00 0.00 C ATOM 356 CG PHE A 28 -9.960 3.018 3.638 1.00 0.00 C ATOM 357 CD1 PHE A 28 -10.578 2.980 4.877 1.00 0.00 C ATOM 358 CD2 PHE A 28 -8.700 3.586 3.539 1.00 0.00 C ATOM 359 CE1 PHE A 28 -9.953 3.500 5.995 1.00 0.00 C ATOM 360 CE2 PHE A 28 -8.069 4.107 4.653 1.00 0.00 C ATOM 361 CZ PHE A 28 -8.696 4.063 5.883 1.00 0.00 C ATOM 0 H PHE A 28 -12.010 1.107 0.848 1.00 0.00 H new ATOM 0 HA PHE A 28 -9.468 0.681 2.101 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -10.225 2.919 1.533 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -11.699 2.715 2.457 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -11.559 2.539 4.971 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -8.205 3.622 2.580 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -10.447 3.466 6.955 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -7.087 4.548 4.562 1.00 0.00 H new ATOM 0 HZ PHE A 28 -8.205 4.468 6.755 1.00 0.00 H new ATOM 371 N GLY A 29 -9.960 0.082 4.507 1.00 0.00 N ATOM 372 CA GLY A 29 -10.244 -0.543 5.785 1.00 0.00 C ATOM 373 C GLY A 29 -10.149 -2.054 5.726 1.00 0.00 C ATOM 374 O GLY A 29 -9.920 -2.709 6.742 1.00 0.00 O ATOM 0 H GLY A 29 -8.986 0.353 4.370 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.546 -0.167 6.533 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -11.244 -0.258 6.111 1.00 0.00 H new ATOM 378 N ASN A 30 -10.327 -2.611 4.532 1.00 0.00 N ATOM 379 CA ASN A 30 -10.262 -4.055 4.344 1.00 0.00 C ATOM 380 C ASN A 30 -8.814 -4.527 4.248 1.00 0.00 C ATOM 381 O ASN A 30 -8.478 -5.364 3.411 1.00 0.00 O ATOM 382 CB ASN A 30 -11.027 -4.462 3.084 1.00 0.00 C ATOM 383 CG ASN A 30 -12.313 -3.677 2.910 1.00 0.00 C ATOM 384 OD1 ASN A 30 -12.435 -2.983 1.784 1.00 0.00 O flip ATOM 385 ND2 ASN A 30 -13.186 -3.695 3.777 1.00 0.00 N flip ATOM 0 H ASN A 30 -10.517 -2.083 3.680 1.00 0.00 H new ATOM 0 HA ASN A 30 -10.724 -4.529 5.210 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -10.391 -4.311 2.212 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -11.258 -5.526 3.130 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -13.050 -4.242 4.627 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -14.046 -3.163 3.646 1.00 0.00 H new ATOM 392 N TRP A 31 -7.963 -3.984 5.111 1.00 0.00 N ATOM 393 CA TRP A 31 -6.551 -4.350 5.124 1.00 0.00 C ATOM 394 C TRP A 31 -6.375 -5.849 4.911 1.00 0.00 C ATOM 395 O TRP A 31 -5.397 -6.288 4.305 1.00 0.00 O ATOM 396 CB TRP A 31 -5.906 -3.931 6.446 1.00 0.00 C ATOM 397 CG TRP A 31 -6.093 -2.478 6.764 1.00 0.00 C ATOM 398 CD1 TRP A 31 -6.579 -1.949 7.925 1.00 0.00 C ATOM 399 CD2 TRP A 31 -5.798 -1.369 5.908 1.00 0.00 C ATOM 400 NE1 TRP A 31 -6.604 -0.578 7.843 1.00 0.00 N ATOM 401 CE2 TRP A 31 -6.129 -0.197 6.616 1.00 0.00 C ATOM 402 CE3 TRP A 31 -5.284 -1.251 4.614 1.00 0.00 C ATOM 403 CZ2 TRP A 31 -5.964 1.073 6.071 1.00 0.00 C ATOM 404 CZ3 TRP A 31 -5.122 0.010 4.074 1.00 0.00 C ATOM 405 CH2 TRP A 31 -5.460 1.159 4.802 1.00 0.00 C ATOM 0 H TRP A 31 -8.225 -3.289 5.810 1.00 0.00 H new ATOM 0 HA TRP A 31 -6.058 -3.825 4.305 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -6.328 -4.529 7.254 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -4.840 -4.153 6.408 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -6.897 -2.524 8.782 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.924 0.054 8.577 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -5.018 -2.130 4.046 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -6.225 1.959 6.630 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -4.728 0.112 3.074 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -5.320 2.131 4.353 1.00 0.00 H new ATOM 416 N GLN A 32 -7.327 -6.630 5.412 1.00 0.00 N ATOM 417 CA GLN A 32 -7.275 -8.080 5.276 1.00 0.00 C ATOM 418 C GLN A 32 -7.340 -8.492 3.808 1.00 0.00 C ATOM 419 O GLN A 32 -6.410 -9.105 3.284 1.00 0.00 O ATOM 420 CB GLN A 32 -8.423 -8.728 6.051 1.00 0.00 C ATOM 421 CG GLN A 32 -8.574 -10.217 5.784 1.00 0.00 C ATOM 422 CD GLN A 32 -7.762 -11.066 6.742 1.00 0.00 C ATOM 423 OE1 GLN A 32 -8.211 -11.382 7.844 1.00 0.00 O ATOM 424 NE2 GLN A 32 -6.558 -11.442 6.326 1.00 0.00 N ATOM 0 H GLN A 32 -8.143 -6.282 5.916 1.00 0.00 H new ATOM 0 HA GLN A 32 -6.327 -8.424 5.690 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.263 -8.573 7.118 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -9.355 -8.225 5.792 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -9.626 -10.492 5.863 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -8.264 -10.432 4.761 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -6.225 -11.158 5.405 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -5.966 -12.015 6.928 1.00 0.00 H new ATOM 433 N ASP A 33 -8.444 -8.152 3.152 1.00 0.00 N ATOM 434 CA ASP A 33 -8.630 -8.486 1.745 1.00 0.00 C ATOM 435 C ASP A 33 -7.459 -7.981 0.907 1.00 0.00 C ATOM 436 O ASP A 33 -6.951 -8.692 0.040 1.00 0.00 O ATOM 437 CB ASP A 33 -9.939 -7.889 1.226 1.00 0.00 C ATOM 438 CG ASP A 33 -10.556 -8.721 0.119 1.00 0.00 C ATOM 439 OD1 ASP A 33 -9.794 -9.301 -0.682 1.00 0.00 O ATOM 440 OD2 ASP A 33 -11.802 -8.792 0.054 1.00 0.00 O ATOM 0 H ASP A 33 -9.223 -7.645 3.572 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.675 -9.572 1.658 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -10.648 -7.803 2.050 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.754 -6.880 0.858 1.00 0.00 H new ATOM 445 N VAL A 34 -7.037 -6.748 1.171 1.00 0.00 N ATOM 446 CA VAL A 34 -5.927 -6.148 0.442 1.00 0.00 C ATOM 447 C VAL A 34 -4.657 -6.978 0.593 1.00 0.00 C ATOM 448 O VAL A 34 -3.876 -7.113 -0.348 1.00 0.00 O ATOM 449 CB VAL A 34 -5.649 -4.712 0.925 1.00 0.00 C ATOM 450 CG1 VAL A 34 -4.456 -4.122 0.189 1.00 0.00 C ATOM 451 CG2 VAL A 34 -6.882 -3.841 0.743 1.00 0.00 C ATOM 0 H VAL A 34 -7.448 -6.146 1.885 1.00 0.00 H new ATOM 0 HA VAL A 34 -6.217 -6.121 -0.608 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.409 -4.745 1.988 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.275 -3.107 0.544 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.574 -4.734 0.376 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.663 -4.101 -0.881 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -6.668 -2.830 1.089 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -7.155 -3.813 -0.312 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -7.708 -4.255 1.321 1.00 0.00 H new ATOM 461 N ALA A 35 -4.458 -7.533 1.784 1.00 0.00 N ATOM 462 CA ALA A 35 -3.284 -8.353 2.059 1.00 0.00 C ATOM 463 C ALA A 35 -3.137 -9.464 1.025 1.00 0.00 C ATOM 464 O ALA A 35 -2.074 -10.071 0.900 1.00 0.00 O ATOM 465 CB ALA A 35 -3.366 -8.939 3.460 1.00 0.00 C ATOM 0 H ALA A 35 -5.095 -7.430 2.574 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.402 -7.715 1.996 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -2.483 -9.549 3.652 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.414 -8.131 4.190 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.259 -9.558 3.544 1.00 0.00 H new ATOM 471 N ASN A 36 -4.212 -9.727 0.289 1.00 0.00 N ATOM 472 CA ASN A 36 -4.202 -10.768 -0.733 1.00 0.00 C ATOM 473 C ASN A 36 -3.023 -10.586 -1.684 1.00 0.00 C ATOM 474 O ASN A 36 -2.157 -11.453 -1.786 1.00 0.00 O ATOM 475 CB ASN A 36 -5.514 -10.750 -1.520 1.00 0.00 C ATOM 476 CG ASN A 36 -6.615 -11.530 -0.827 1.00 0.00 C ATOM 477 OD1 ASN A 36 -6.877 -11.192 0.430 1.00 0.00 O flip ATOM 478 ND2 ASN A 36 -7.222 -12.425 -1.415 1.00 0.00 N flip ATOM 0 H ASN A 36 -5.100 -9.234 0.381 1.00 0.00 H new ATOM 0 HA ASN A 36 -4.098 -11.732 -0.234 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -5.836 -9.718 -1.660 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -5.345 -11.169 -2.512 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -6.987 -12.651 -2.381 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -7.960 -12.941 -0.936 1.00 0.00 H new ATOM 485 N GLN A 37 -2.998 -9.452 -2.377 1.00 0.00 N ATOM 486 CA GLN A 37 -1.926 -9.156 -3.319 1.00 0.00 C ATOM 487 C GLN A 37 -0.746 -8.498 -2.612 1.00 0.00 C ATOM 488 O GLN A 37 0.364 -8.459 -3.142 1.00 0.00 O ATOM 489 CB GLN A 37 -2.437 -8.247 -4.438 1.00 0.00 C ATOM 490 CG GLN A 37 -3.355 -8.952 -5.423 1.00 0.00 C ATOM 491 CD GLN A 37 -3.678 -8.098 -6.633 1.00 0.00 C ATOM 492 OE1 GLN A 37 -3.039 -8.215 -7.679 1.00 0.00 O ATOM 493 NE2 GLN A 37 -4.675 -7.231 -6.498 1.00 0.00 N ATOM 0 H GLN A 37 -3.708 -8.723 -2.304 1.00 0.00 H new ATOM 0 HA GLN A 37 -1.588 -10.097 -3.752 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -2.970 -7.405 -3.996 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -1.584 -7.836 -4.979 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -2.885 -9.879 -5.752 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -4.282 -9.226 -4.918 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -5.179 -7.167 -5.613 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -4.937 -6.630 -7.279 1.00 0.00 H new ATOM 502 N MET A 38 -0.994 -7.982 -1.413 1.00 0.00 N ATOM 503 CA MET A 38 0.049 -7.326 -0.633 1.00 0.00 C ATOM 504 C MET A 38 0.718 -8.313 0.319 1.00 0.00 C ATOM 505 O MET A 38 1.657 -7.960 1.035 1.00 0.00 O ATOM 506 CB MET A 38 -0.536 -6.154 0.158 1.00 0.00 C ATOM 507 CG MET A 38 -1.208 -5.108 -0.716 1.00 0.00 C ATOM 508 SD MET A 38 -0.090 -4.406 -1.945 1.00 0.00 S ATOM 509 CE MET A 38 1.353 -4.072 -0.938 1.00 0.00 C ATOM 0 H MET A 38 -1.908 -8.005 -0.960 1.00 0.00 H new ATOM 0 HA MET A 38 0.802 -6.948 -1.325 1.00 0.00 H new ATOM 0 HB2 MET A 38 -1.261 -6.537 0.876 1.00 0.00 H new ATOM 0 HB3 MET A 38 0.260 -5.680 0.732 1.00 0.00 H new ATOM 0 HG2 MET A 38 -2.062 -5.558 -1.222 1.00 0.00 H new ATOM 0 HG3 MET A 38 -1.596 -4.308 -0.085 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.991 -3.348 -1.445 1.00 0.00 H new ATOM 0 HE2 MET A 38 1.039 -3.668 0.024 1.00 0.00 H new ATOM 0 HE3 MET A 38 1.908 -4.997 -0.780 1.00 0.00 H new ATOM 519 N CYS A 39 0.229 -9.548 0.323 1.00 0.00 N ATOM 520 CA CYS A 39 0.779 -10.585 1.189 1.00 0.00 C ATOM 521 C CYS A 39 2.277 -10.383 1.396 1.00 0.00 C ATOM 522 O CYS A 39 2.825 -10.743 2.438 1.00 0.00 O ATOM 523 CB CYS A 39 0.517 -11.969 0.592 1.00 0.00 C ATOM 524 SG CYS A 39 -1.049 -12.711 1.110 1.00 0.00 S ATOM 0 H CYS A 39 -0.547 -9.856 -0.263 1.00 0.00 H new ATOM 0 HA CYS A 39 0.284 -10.515 2.158 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.528 -11.892 -0.495 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.333 -12.635 0.873 1.00 0.00 H new ATOM 0 HG CYS A 39 -1.969 -11.794 1.157 1.00 0.00 H new ATOM 530 N THR A 40 2.934 -9.805 0.395 1.00 0.00 N ATOM 531 CA THR A 40 4.369 -9.558 0.466 1.00 0.00 C ATOM 532 C THR A 40 4.749 -8.902 1.788 1.00 0.00 C ATOM 533 O THR A 40 5.921 -8.874 2.165 1.00 0.00 O ATOM 534 CB THR A 40 4.842 -8.661 -0.694 1.00 0.00 C ATOM 535 OG1 THR A 40 3.892 -7.614 -0.922 1.00 0.00 O ATOM 536 CG2 THR A 40 5.024 -9.473 -1.967 1.00 0.00 C ATOM 0 H THR A 40 2.496 -9.499 -0.474 1.00 0.00 H new ATOM 0 HA THR A 40 4.861 -10.528 0.390 1.00 0.00 H new ATOM 0 HB THR A 40 5.803 -8.226 -0.419 1.00 0.00 H new ATOM 0 HG1 THR A 40 3.669 -7.577 -1.876 1.00 0.00 H new ATOM 0 HG21 THR A 40 5.358 -8.818 -2.772 1.00 0.00 H new ATOM 0 HG22 THR A 40 5.769 -10.251 -1.799 1.00 0.00 H new ATOM 0 HG23 THR A 40 4.075 -9.933 -2.244 1.00 0.00 H new ATOM 544 N LYS A 41 3.752 -8.375 2.490 1.00 0.00 N ATOM 545 CA LYS A 41 3.981 -7.720 3.773 1.00 0.00 C ATOM 546 C LYS A 41 2.810 -7.956 4.721 1.00 0.00 C ATOM 547 O LYS A 41 1.879 -8.697 4.403 1.00 0.00 O ATOM 548 CB LYS A 41 4.193 -6.218 3.571 1.00 0.00 C ATOM 549 CG LYS A 41 5.333 -5.887 2.623 1.00 0.00 C ATOM 550 CD LYS A 41 6.664 -5.822 3.353 1.00 0.00 C ATOM 551 CE LYS A 41 7.795 -5.426 2.416 1.00 0.00 C ATOM 552 NZ LYS A 41 8.304 -6.589 1.638 1.00 0.00 N ATOM 0 H LYS A 41 2.777 -8.389 2.192 1.00 0.00 H new ATOM 0 HA LYS A 41 4.878 -8.151 4.218 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.273 -5.778 3.187 1.00 0.00 H new ATOM 0 HB3 LYS A 41 4.389 -5.754 4.538 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.384 -6.641 1.837 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.137 -4.932 2.136 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.598 -5.103 4.169 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.883 -6.792 3.800 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.445 -4.655 1.729 1.00 0.00 H new ATOM 0 HE3 LYS A 41 8.610 -4.991 2.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 9.236 -6.870 2.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 7.642 -7.385 1.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 8.390 -6.325 0.636 1.00 0.00 H new ATOM 566 N THR A 42 2.860 -7.319 5.887 1.00 0.00 N ATOM 567 CA THR A 42 1.804 -7.460 6.881 1.00 0.00 C ATOM 568 C THR A 42 0.696 -6.437 6.653 1.00 0.00 C ATOM 569 O THR A 42 0.962 -5.255 6.438 1.00 0.00 O ATOM 570 CB THR A 42 2.352 -7.296 8.311 1.00 0.00 C ATOM 571 OG1 THR A 42 2.990 -6.021 8.448 1.00 0.00 O ATOM 572 CG2 THR A 42 3.342 -8.403 8.640 1.00 0.00 C ATOM 0 H THR A 42 3.621 -6.700 6.166 1.00 0.00 H new ATOM 0 HA THR A 42 1.397 -8.465 6.770 1.00 0.00 H new ATOM 0 HB THR A 42 1.516 -7.359 9.007 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.961 -6.133 8.382 1.00 0.00 H new ATOM 0 HG21 THR A 42 3.716 -8.267 9.655 1.00 0.00 H new ATOM 0 HG22 THR A 42 2.845 -9.370 8.563 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.175 -8.366 7.938 1.00 0.00 H new ATOM 580 N LYS A 43 -0.549 -6.900 6.703 1.00 0.00 N ATOM 581 CA LYS A 43 -1.699 -6.026 6.504 1.00 0.00 C ATOM 582 C LYS A 43 -1.490 -4.685 7.202 1.00 0.00 C ATOM 583 O LYS A 43 -1.964 -3.651 6.732 1.00 0.00 O ATOM 584 CB LYS A 43 -2.970 -6.694 7.031 1.00 0.00 C ATOM 585 CG LYS A 43 -3.145 -6.569 8.535 1.00 0.00 C ATOM 586 CD LYS A 43 -4.565 -6.902 8.961 1.00 0.00 C ATOM 587 CE LYS A 43 -4.601 -7.511 10.354 1.00 0.00 C ATOM 588 NZ LYS A 43 -5.803 -8.367 10.555 1.00 0.00 N ATOM 0 H LYS A 43 -0.787 -7.876 6.880 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.807 -5.846 5.434 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -3.835 -6.253 6.535 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.953 -7.750 6.762 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.447 -7.236 9.040 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -2.899 -5.554 8.848 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -5.173 -5.998 8.942 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -5.006 -7.598 8.247 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -3.701 -8.105 10.514 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -4.594 -6.715 11.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -5.790 -8.763 11.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -6.662 -7.795 10.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -5.797 -9.142 9.861 1.00 0.00 H new ATOM 602 N GLU A 44 -0.777 -4.711 8.323 1.00 0.00 N ATOM 603 CA GLU A 44 -0.506 -3.497 9.084 1.00 0.00 C ATOM 604 C GLU A 44 0.386 -2.546 8.291 1.00 0.00 C ATOM 605 O GLU A 44 0.165 -1.336 8.280 1.00 0.00 O ATOM 606 CB GLU A 44 0.158 -3.842 10.419 1.00 0.00 C ATOM 607 CG GLU A 44 -0.810 -4.383 11.458 1.00 0.00 C ATOM 608 CD GLU A 44 -1.570 -3.284 12.174 1.00 0.00 C ATOM 609 OE1 GLU A 44 -1.916 -2.279 11.519 1.00 0.00 O ATOM 610 OE2 GLU A 44 -1.819 -3.428 13.389 1.00 0.00 O ATOM 0 H GLU A 44 -0.377 -5.559 8.724 1.00 0.00 H new ATOM 0 HA GLU A 44 -1.457 -3.000 9.277 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.941 -4.580 10.246 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.642 -2.950 10.816 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.519 -5.054 10.974 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.259 -4.975 12.189 1.00 0.00 H new ATOM 617 N GLU A 45 1.395 -3.104 7.629 1.00 0.00 N ATOM 618 CA GLU A 45 2.321 -2.306 6.834 1.00 0.00 C ATOM 619 C GLU A 45 1.635 -1.759 5.585 1.00 0.00 C ATOM 620 O GLU A 45 1.948 -0.661 5.123 1.00 0.00 O ATOM 621 CB GLU A 45 3.539 -3.143 6.436 1.00 0.00 C ATOM 622 CG GLU A 45 4.492 -3.417 7.587 1.00 0.00 C ATOM 623 CD GLU A 45 5.574 -4.414 7.223 1.00 0.00 C ATOM 624 OE1 GLU A 45 6.177 -4.268 6.139 1.00 0.00 O ATOM 625 OE2 GLU A 45 5.819 -5.342 8.023 1.00 0.00 O ATOM 0 H GLU A 45 1.592 -4.105 7.628 1.00 0.00 H new ATOM 0 HA GLU A 45 2.651 -1.465 7.444 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.198 -4.093 6.024 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.080 -2.627 5.642 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.956 -2.482 7.901 1.00 0.00 H new ATOM 0 HG3 GLU A 45 3.927 -3.794 8.440 1.00 0.00 H new ATOM 632 N CYS A 46 0.700 -2.533 5.045 1.00 0.00 N ATOM 633 CA CYS A 46 -0.030 -2.127 3.849 1.00 0.00 C ATOM 634 C CYS A 46 -0.877 -0.889 4.122 1.00 0.00 C ATOM 635 O CYS A 46 -1.164 -0.110 3.214 1.00 0.00 O ATOM 636 CB CYS A 46 -0.919 -3.270 3.357 1.00 0.00 C ATOM 637 SG CYS A 46 -0.059 -4.850 3.178 1.00 0.00 S ATOM 0 H CYS A 46 0.430 -3.444 5.416 1.00 0.00 H new ATOM 0 HA CYS A 46 0.697 -1.883 3.075 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -1.748 -3.397 4.053 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.350 -2.992 2.395 1.00 0.00 H new ATOM 0 HG CYS A 46 0.501 -5.170 4.307 1.00 0.00 H new ATOM 643 N GLU A 47 -1.273 -0.715 5.379 1.00 0.00 N ATOM 644 CA GLU A 47 -2.090 0.428 5.770 1.00 0.00 C ATOM 645 C GLU A 47 -1.224 1.664 5.993 1.00 0.00 C ATOM 646 O GLU A 47 -1.333 2.653 5.267 1.00 0.00 O ATOM 647 CB GLU A 47 -2.878 0.108 7.042 1.00 0.00 C ATOM 648 CG GLU A 47 -3.330 1.342 7.805 1.00 0.00 C ATOM 649 CD GLU A 47 -3.927 1.006 9.158 1.00 0.00 C ATOM 650 OE1 GLU A 47 -3.557 -0.044 9.724 1.00 0.00 O ATOM 651 OE2 GLU A 47 -4.762 1.793 9.650 1.00 0.00 O ATOM 0 H GLU A 47 -1.042 -1.350 6.143 1.00 0.00 H new ATOM 0 HA GLU A 47 -2.789 0.637 4.960 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -3.753 -0.486 6.777 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.261 -0.508 7.696 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -2.480 2.011 7.943 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.067 1.882 7.211 1.00 0.00 H new ATOM 658 N LYS A 48 -0.363 1.602 7.003 1.00 0.00 N ATOM 659 CA LYS A 48 0.524 2.715 7.323 1.00 0.00 C ATOM 660 C LYS A 48 1.212 3.241 6.067 1.00 0.00 C ATOM 661 O LYS A 48 1.242 4.448 5.823 1.00 0.00 O ATOM 662 CB LYS A 48 1.574 2.279 8.348 1.00 0.00 C ATOM 663 CG LYS A 48 2.651 1.378 7.769 1.00 0.00 C ATOM 664 CD LYS A 48 3.664 0.970 8.826 1.00 0.00 C ATOM 665 CE LYS A 48 3.082 -0.054 9.789 1.00 0.00 C ATOM 666 NZ LYS A 48 3.833 -0.095 11.074 1.00 0.00 N ATOM 0 H LYS A 48 -0.260 0.792 7.615 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.079 3.517 7.749 1.00 0.00 H new ATOM 0 HB2 LYS A 48 2.044 3.165 8.774 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.077 1.758 9.166 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.191 0.487 7.342 1.00 0.00 H new ATOM 0 HG3 LYS A 48 3.160 1.895 6.956 1.00 0.00 H new ATOM 0 HD2 LYS A 48 4.549 0.555 8.343 1.00 0.00 H new ATOM 0 HD3 LYS A 48 3.987 1.851 9.381 1.00 0.00 H new ATOM 0 HE2 LYS A 48 2.037 0.186 9.986 1.00 0.00 H new ATOM 0 HE3 LYS A 48 3.101 -1.040 9.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 3.406 -0.805 11.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 4.824 -0.348 10.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 3.794 0.839 11.529 1.00 0.00 H new ATOM 680 N HIS A 49 1.762 2.328 5.273 1.00 0.00 N ATOM 681 CA HIS A 49 2.448 2.701 4.041 1.00 0.00 C ATOM 682 C HIS A 49 1.517 3.478 3.115 1.00 0.00 C ATOM 683 O HIS A 49 1.902 4.500 2.546 1.00 0.00 O ATOM 684 CB HIS A 49 2.973 1.455 3.327 1.00 0.00 C ATOM 685 CG HIS A 49 3.726 1.758 2.069 1.00 0.00 C ATOM 686 ND1 HIS A 49 5.068 2.077 2.053 1.00 0.00 N ATOM 687 CD2 HIS A 49 3.319 1.788 0.778 1.00 0.00 C ATOM 688 CE1 HIS A 49 5.453 2.292 0.808 1.00 0.00 C ATOM 689 NE2 HIS A 49 4.410 2.122 0.015 1.00 0.00 N ATOM 0 H HIS A 49 1.746 1.325 5.460 1.00 0.00 H new ATOM 0 HA HIS A 49 3.290 3.342 4.303 1.00 0.00 H new ATOM 0 HB2 HIS A 49 3.624 0.904 4.006 1.00 0.00 H new ATOM 0 HB3 HIS A 49 2.133 0.802 3.090 1.00 0.00 H new ATOM 0 HD2 HIS A 49 2.322 1.587 0.416 1.00 0.00 H new ATOM 0 HE1 HIS A 49 6.450 2.561 0.492 1.00 0.00 H new ATOM 0 HE2 HIS A 49 4.415 2.223 -1.000 1.00 0.00 H new ATOM 698 N TYR A 50 0.292 2.987 2.968 1.00 0.00 N ATOM 699 CA TYR A 50 -0.693 3.634 2.108 1.00 0.00 C ATOM 700 C TYR A 50 -0.901 5.089 2.517 1.00 0.00 C ATOM 701 O TYR A 50 -0.704 6.004 1.718 1.00 0.00 O ATOM 702 CB TYR A 50 -2.023 2.881 2.165 1.00 0.00 C ATOM 703 CG TYR A 50 -3.149 3.585 1.442 1.00 0.00 C ATOM 704 CD1 TYR A 50 -3.745 4.718 1.982 1.00 0.00 C ATOM 705 CD2 TYR A 50 -3.616 3.118 0.220 1.00 0.00 C ATOM 706 CE1 TYR A 50 -4.775 5.364 1.325 1.00 0.00 C ATOM 707 CE2 TYR A 50 -4.644 3.759 -0.444 1.00 0.00 C ATOM 708 CZ TYR A 50 -5.220 4.881 0.113 1.00 0.00 C ATOM 709 OH TYR A 50 -6.245 5.522 -0.545 1.00 0.00 O ATOM 0 H TYR A 50 -0.043 2.143 3.433 1.00 0.00 H new ATOM 0 HA TYR A 50 -0.315 3.614 1.086 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -1.888 1.890 1.732 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -2.305 2.738 3.208 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -3.398 5.100 2.931 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -3.168 2.239 -0.219 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -5.229 6.243 1.759 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.994 3.383 -1.394 1.00 0.00 H new ATOM 0 HH TYR A 50 -6.437 5.055 -1.385 1.00 0.00 H new ATOM 719 N MET A 51 -1.300 5.293 3.768 1.00 0.00 N ATOM 720 CA MET A 51 -1.534 6.637 4.285 1.00 0.00 C ATOM 721 C MET A 51 -0.243 7.449 4.292 1.00 0.00 C ATOM 722 O MET A 51 -0.271 8.678 4.349 1.00 0.00 O ATOM 723 CB MET A 51 -2.115 6.568 5.699 1.00 0.00 C ATOM 724 CG MET A 51 -3.436 5.821 5.778 1.00 0.00 C ATOM 725 SD MET A 51 -4.461 6.367 7.157 1.00 0.00 S ATOM 726 CE MET A 51 -5.145 7.883 6.491 1.00 0.00 C ATOM 0 H MET A 51 -1.468 4.546 4.442 1.00 0.00 H new ATOM 0 HA MET A 51 -2.250 7.132 3.629 1.00 0.00 H new ATOM 0 HB2 MET A 51 -1.393 6.083 6.356 1.00 0.00 H new ATOM 0 HB3 MET A 51 -2.257 7.581 6.074 1.00 0.00 H new ATOM 0 HG2 MET A 51 -3.984 5.960 4.846 1.00 0.00 H new ATOM 0 HG3 MET A 51 -3.240 4.753 5.876 1.00 0.00 H new ATOM 0 HE1 MET A 51 -5.336 8.584 7.304 1.00 0.00 H new ATOM 0 HE2 MET A 51 -4.437 8.325 5.790 1.00 0.00 H new ATOM 0 HE3 MET A 51 -6.079 7.664 5.973 1.00 0.00 H new ATOM 736 N LYS A 52 0.888 6.754 4.234 1.00 0.00 N ATOM 737 CA LYS A 52 2.190 7.410 4.232 1.00 0.00 C ATOM 738 C LYS A 52 2.388 8.224 2.958 1.00 0.00 C ATOM 739 O LYS A 52 2.537 9.446 3.007 1.00 0.00 O ATOM 740 CB LYS A 52 3.307 6.372 4.365 1.00 0.00 C ATOM 741 CG LYS A 52 4.539 6.893 5.085 1.00 0.00 C ATOM 742 CD LYS A 52 5.444 5.758 5.535 1.00 0.00 C ATOM 743 CE LYS A 52 6.477 5.414 4.473 1.00 0.00 C ATOM 744 NZ LYS A 52 7.738 6.185 4.655 1.00 0.00 N ATOM 0 H LYS A 52 0.929 5.736 4.188 1.00 0.00 H new ATOM 0 HA LYS A 52 2.228 8.088 5.085 1.00 0.00 H new ATOM 0 HB2 LYS A 52 2.923 5.504 4.901 1.00 0.00 H new ATOM 0 HB3 LYS A 52 3.595 6.031 3.371 1.00 0.00 H new ATOM 0 HG2 LYS A 52 5.092 7.561 4.425 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.234 7.481 5.950 1.00 0.00 H new ATOM 0 HD2 LYS A 52 5.950 6.039 6.459 1.00 0.00 H new ATOM 0 HD3 LYS A 52 4.842 4.877 5.757 1.00 0.00 H new ATOM 0 HE2 LYS A 52 6.695 4.347 4.511 1.00 0.00 H new ATOM 0 HE3 LYS A 52 6.065 5.620 3.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 8.416 5.922 3.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 7.534 7.203 4.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 8.145 5.969 5.587 1.00 0.00 H new