USER MOD reduce.3.24.130724 H: found=0, std=0, add=725, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 727 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 75 HIS : no HE2:sc= -0.0186 X(o=-0.008,f=-0.12) USER MOD Set 1.2: A 79 THR OG1 : rot -160:sc= 0.0106 USER MOD Single : A 11 MET CE :methyl 150:sc= -0.242 (180deg=-1.84!) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 CYS SG : rot 150:sc= -1.43 USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.142 F(o=-0.72,f=-0.14) USER MOD Single : A 35 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 36 GLN : amide:sc= -5.41! C(o=-5.4!,f=-5.4!) USER MOD Single : A 39 THR OG1 : rot 91:sc= 1.2 USER MOD Single : A 42 LYS NZ :NH3+ 159:sc= -0.042 (180deg=-0.235) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -0.59 X(o=-0.59,f=-0.98) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -0.131 X(o=-0.13,f=0) USER MOD Single : A 55 LYS NZ :NH3+ 179:sc= 0.296 (180deg=0.296) USER MOD Single : A 56 GLN : amide:sc= -0.0308 X(o=-0.031,f=0) USER MOD Single : A 60 SER OG : rot -18:sc= 0.823 USER MOD Single : A 62 SER OG : rot 180:sc= -0.539 USER MOD Single : A 63 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 ASN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 72 GLN : amide:sc= -0.0473 X(o=-0.047,f=0) USER MOD Single : A 73 TYR OH : rot 165:sc= 0 USER MOD Single : A 74 ASN : amide:sc=0.000321 X(o=0.00032,f=0) USER MOD Single : A 76 THR OG1 : rot 180:sc= 0 USER MOD Single : A 78 GLN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 85 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 91 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 93 MET CE :methyl -129:sc=-0.000955 (180deg=-0.621) USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 99 TYR OH : rot 120:sc= -0.0418 USER MOD ----------------------------------------------------------------- ATOM 144 N MET A 11 8.407 8.024 -6.095 1.00 0.77 N ATOM 145 CA MET A 11 7.327 8.044 -7.077 1.00 0.68 C ATOM 146 C MET A 11 5.972 7.850 -6.409 1.00 0.61 C ATOM 147 O MET A 11 5.755 6.864 -5.704 1.00 0.63 O ATOM 148 CB MET A 11 7.540 6.953 -8.130 1.00 0.70 C ATOM 149 CG MET A 11 7.958 5.615 -7.541 1.00 0.72 C ATOM 150 SD MET A 11 8.195 4.345 -8.799 1.00 1.23 S ATOM 151 CE MET A 11 6.694 3.388 -8.601 1.00 0.74 C ATOM 0 HA MET A 11 7.339 9.020 -7.561 1.00 0.68 H new ATOM 0 HB2 MET A 11 6.618 6.820 -8.695 1.00 0.70 H new ATOM 0 HB3 MET A 11 8.302 7.284 -8.836 1.00 0.70 H new ATOM 0 HG2 MET A 11 8.884 5.743 -6.980 1.00 0.72 H new ATOM 0 HG3 MET A 11 7.200 5.282 -6.832 1.00 0.72 H new ATOM 0 HE1 MET A 11 6.416 2.945 -9.557 1.00 0.74 H new ATOM 0 HE2 MET A 11 6.861 2.597 -7.870 1.00 0.74 H new ATOM 0 HE3 MET A 11 5.891 4.039 -8.255 1.00 0.74 H new ATOM 161 N ALA A 12 5.068 8.799 -6.629 1.00 0.57 N ATOM 162 CA ALA A 12 3.727 8.723 -6.062 1.00 0.56 C ATOM 163 C ALA A 12 3.090 7.379 -6.371 1.00 0.48 C ATOM 164 O ALA A 12 3.426 6.734 -7.364 1.00 0.46 O ATOM 165 CB ALA A 12 2.862 9.856 -6.596 1.00 0.62 C ATOM 0 H ALA A 12 5.240 9.629 -7.196 1.00 0.57 H new ATOM 0 HA ALA A 12 3.805 8.824 -4.980 1.00 0.56 H new ATOM 0 HB1 ALA A 12 1.864 9.786 -6.164 1.00 0.62 H new ATOM 0 HB2 ALA A 12 3.308 10.813 -6.326 1.00 0.62 H new ATOM 0 HB3 ALA A 12 2.794 9.781 -7.681 1.00 0.62 H new ATOM 171 N ILE A 13 2.177 6.960 -5.509 1.00 0.46 N ATOM 172 CA ILE A 13 1.484 5.695 -5.679 1.00 0.44 C ATOM 173 C ILE A 13 0.843 5.614 -7.064 1.00 0.43 C ATOM 174 O ILE A 13 0.668 4.527 -7.618 1.00 0.45 O ATOM 175 CB ILE A 13 0.418 5.512 -4.576 1.00 0.48 C ATOM 176 CG1 ILE A 13 1.000 4.715 -3.406 1.00 0.65 C ATOM 177 CG2 ILE A 13 -0.833 4.828 -5.114 1.00 0.54 C ATOM 178 CD1 ILE A 13 0.299 4.970 -2.091 1.00 0.58 C ATOM 0 H ILE A 13 1.898 7.483 -4.679 1.00 0.46 H new ATOM 0 HA ILE A 13 2.213 4.889 -5.592 1.00 0.44 H new ATOM 0 HB ILE A 13 0.128 6.502 -4.224 1.00 0.48 H new ATOM 0 HG12 ILE A 13 0.943 3.651 -3.638 1.00 0.65 H new ATOM 0 HG13 ILE A 13 2.056 4.962 -3.299 1.00 0.65 H new ATOM 0 HG21 ILE A 13 -1.561 4.716 -4.310 1.00 0.54 H new ATOM 0 HG22 ILE A 13 -1.264 5.433 -5.912 1.00 0.54 H new ATOM 0 HG23 ILE A 13 -0.571 3.845 -5.505 1.00 0.54 H new ATOM 0 HD11 ILE A 13 0.765 4.372 -1.308 1.00 0.58 H new ATOM 0 HD12 ILE A 13 0.378 6.027 -1.836 1.00 0.58 H new ATOM 0 HD13 ILE A 13 -0.752 4.696 -2.180 1.00 0.58 H new ATOM 190 N ARG A 14 0.502 6.776 -7.620 1.00 0.47 N ATOM 191 CA ARG A 14 -0.110 6.843 -8.942 1.00 0.53 C ATOM 192 C ARG A 14 0.768 6.149 -9.979 1.00 0.51 C ATOM 193 O ARG A 14 0.265 5.550 -10.931 1.00 0.66 O ATOM 194 CB ARG A 14 -0.349 8.302 -9.345 1.00 0.62 C ATOM 195 CG ARG A 14 0.927 9.118 -9.478 1.00 1.28 C ATOM 196 CD ARG A 14 1.157 9.561 -10.914 1.00 1.42 C ATOM 197 NE ARG A 14 2.199 10.579 -11.015 1.00 1.82 N ATOM 198 CZ ARG A 14 2.296 11.440 -12.026 1.00 2.23 C ATOM 199 NH1 ARG A 14 1.412 11.407 -13.014 1.00 2.63 N ATOM 200 NH2 ARG A 14 3.275 12.332 -12.049 1.00 2.82 N ATOM 0 H ARG A 14 0.640 7.683 -7.174 1.00 0.47 H new ATOM 0 HA ARG A 14 -1.069 6.327 -8.901 1.00 0.53 H new ATOM 0 HB2 ARG A 14 -0.884 8.324 -10.294 1.00 0.62 H new ATOM 0 HB3 ARG A 14 -0.995 8.773 -8.604 1.00 0.62 H new ATOM 0 HG2 ARG A 14 0.870 9.993 -8.831 1.00 1.28 H new ATOM 0 HG3 ARG A 14 1.776 8.525 -9.138 1.00 1.28 H new ATOM 0 HD2 ARG A 14 1.434 8.698 -11.519 1.00 1.42 H new ATOM 0 HD3 ARG A 14 0.227 9.953 -11.325 1.00 1.42 H new ATOM 0 HE ARG A 14 2.892 10.634 -10.269 1.00 1.82 H new ATOM 0 HH11 ARG A 14 0.657 10.722 -13.000 1.00 2.63 H new ATOM 0 HH12 ARG A 14 1.487 12.067 -13.788 1.00 2.63 H new ATOM 0 HH21 ARG A 14 3.957 12.360 -11.291 1.00 2.82 H new ATOM 0 HH22 ARG A 14 3.347 12.990 -12.825 1.00 2.82 H new ATOM 214 N LEU A 15 2.082 6.234 -9.788 1.00 0.43 N ATOM 215 CA LEU A 15 3.028 5.607 -10.703 1.00 0.46 C ATOM 216 C LEU A 15 2.932 4.089 -10.612 1.00 0.42 C ATOM 217 O LEU A 15 2.988 3.392 -11.625 1.00 0.44 O ATOM 218 CB LEU A 15 4.456 6.063 -10.401 1.00 0.54 C ATOM 219 CG LEU A 15 5.330 6.291 -11.637 1.00 0.64 C ATOM 220 CD1 LEU A 15 6.356 7.380 -11.374 1.00 1.44 C ATOM 221 CD2 LEU A 15 6.015 4.998 -12.052 1.00 1.51 C ATOM 0 H LEU A 15 2.514 6.730 -9.009 1.00 0.43 H new ATOM 0 HA LEU A 15 2.774 5.914 -11.717 1.00 0.46 H new ATOM 0 HB2 LEU A 15 4.413 6.989 -9.827 1.00 0.54 H new ATOM 0 HB3 LEU A 15 4.935 5.317 -9.767 1.00 0.54 H new ATOM 0 HG LEU A 15 4.688 6.617 -12.455 1.00 0.64 H new ATOM 0 HD11 LEU A 15 6.967 7.527 -12.265 1.00 1.44 H new ATOM 0 HD12 LEU A 15 5.844 8.310 -11.128 1.00 1.44 H new ATOM 0 HD13 LEU A 15 6.994 7.085 -10.541 1.00 1.44 H new ATOM 0 HD21 LEU A 15 6.632 5.179 -12.932 1.00 1.51 H new ATOM 0 HD22 LEU A 15 6.643 4.641 -11.236 1.00 1.51 H new ATOM 0 HD23 LEU A 15 5.262 4.246 -12.286 1.00 1.51 H new ATOM 233 N LEU A 16 2.791 3.586 -9.387 1.00 0.38 N ATOM 234 CA LEU A 16 2.678 2.150 -9.152 1.00 0.38 C ATOM 235 C LEU A 16 1.565 1.546 -10.011 1.00 0.36 C ATOM 236 O LEU A 16 0.386 1.797 -9.765 1.00 0.35 O ATOM 237 CB LEU A 16 2.395 1.879 -7.670 1.00 0.39 C ATOM 238 CG LEU A 16 3.133 0.679 -7.067 1.00 0.67 C ATOM 239 CD1 LEU A 16 2.748 -0.607 -7.781 1.00 0.92 C ATOM 240 CD2 LEU A 16 4.638 0.894 -7.125 1.00 0.93 C ATOM 0 H LEU A 16 2.752 4.154 -8.541 1.00 0.38 H new ATOM 0 HA LEU A 16 3.623 1.683 -9.429 1.00 0.38 H new ATOM 0 HB2 LEU A 16 2.658 2.770 -7.099 1.00 0.39 H new ATOM 0 HB3 LEU A 16 1.323 1.725 -7.545 1.00 0.39 H new ATOM 0 HG LEU A 16 2.838 0.588 -6.022 1.00 0.67 H new ATOM 0 HD11 LEU A 16 3.284 -1.445 -7.336 1.00 0.92 H new ATOM 0 HD12 LEU A 16 1.675 -0.770 -7.683 1.00 0.92 H new ATOM 0 HD13 LEU A 16 3.009 -0.529 -8.837 1.00 0.92 H new ATOM 0 HD21 LEU A 16 5.146 0.032 -6.692 1.00 0.93 H new ATOM 0 HD22 LEU A 16 4.949 1.015 -8.163 1.00 0.93 H new ATOM 0 HD23 LEU A 16 4.900 1.790 -6.561 1.00 0.93 H new ATOM 252 N PRO A 17 1.921 0.743 -11.035 1.00 0.38 N ATOM 253 CA PRO A 17 0.933 0.115 -11.921 1.00 0.40 C ATOM 254 C PRO A 17 -0.083 -0.722 -11.152 1.00 0.35 C ATOM 255 O PRO A 17 0.281 -1.522 -10.292 1.00 0.35 O ATOM 256 CB PRO A 17 1.781 -0.775 -12.836 1.00 0.46 C ATOM 257 CG PRO A 17 3.141 -0.171 -12.797 1.00 0.48 C ATOM 258 CD PRO A 17 3.302 0.381 -11.411 1.00 0.43 C ATOM 0 HA PRO A 17 0.342 0.856 -12.460 1.00 0.40 H new ATOM 0 HB2 PRO A 17 1.795 -1.806 -12.483 1.00 0.46 H new ATOM 0 HB3 PRO A 17 1.384 -0.791 -13.851 1.00 0.46 H new ATOM 0 HG2 PRO A 17 3.906 -0.916 -13.013 1.00 0.48 H new ATOM 0 HG3 PRO A 17 3.242 0.615 -13.545 1.00 0.48 H new ATOM 0 HD2 PRO A 17 3.726 -0.357 -10.729 1.00 0.43 H new ATOM 0 HD3 PRO A 17 3.964 1.246 -11.396 1.00 0.43 H new ATOM 266 N LEU A 18 -1.359 -0.529 -11.471 1.00 0.40 N ATOM 267 CA LEU A 18 -2.435 -1.265 -10.813 1.00 0.41 C ATOM 268 C LEU A 18 -2.296 -2.777 -11.025 1.00 0.36 C ATOM 269 O LEU A 18 -2.401 -3.544 -10.068 1.00 0.37 O ATOM 270 CB LEU A 18 -3.798 -0.784 -11.317 1.00 0.51 C ATOM 271 CG LEU A 18 -4.947 -0.939 -10.319 1.00 0.76 C ATOM 272 CD1 LEU A 18 -4.947 0.209 -9.321 1.00 1.36 C ATOM 273 CD2 LEU A 18 -6.280 -1.012 -11.050 1.00 1.64 C ATOM 0 H LEU A 18 -1.674 0.131 -12.182 1.00 0.40 H new ATOM 0 HA LEU A 18 -2.362 -1.069 -9.743 1.00 0.41 H new ATOM 0 HB2 LEU A 18 -3.716 0.267 -11.594 1.00 0.51 H new ATOM 0 HB3 LEU A 18 -4.048 -1.334 -12.224 1.00 0.51 H new ATOM 0 HG LEU A 18 -4.803 -1.870 -9.770 1.00 0.76 H new ATOM 0 HD11 LEU A 18 -5.771 0.081 -8.619 1.00 1.36 H new ATOM 0 HD12 LEU A 18 -4.004 0.216 -8.775 1.00 1.36 H new ATOM 0 HD13 LEU A 18 -5.066 1.153 -9.853 1.00 1.36 H new ATOM 0 HD21 LEU A 18 -7.087 -1.122 -10.325 1.00 1.64 H new ATOM 0 HD22 LEU A 18 -6.431 -0.098 -11.624 1.00 1.64 H new ATOM 0 HD23 LEU A 18 -6.279 -1.868 -11.724 1.00 1.64 H new ATOM 285 N PRO A 19 -2.064 -3.235 -12.277 1.00 0.36 N ATOM 286 CA PRO A 19 -1.917 -4.666 -12.570 1.00 0.41 C ATOM 287 C PRO A 19 -0.920 -5.352 -11.641 1.00 0.39 C ATOM 288 O PRO A 19 -1.057 -6.536 -11.334 1.00 0.44 O ATOM 289 CB PRO A 19 -1.406 -4.684 -14.011 1.00 0.49 C ATOM 290 CG PRO A 19 -1.933 -3.426 -14.608 1.00 0.59 C ATOM 291 CD PRO A 19 -1.931 -2.411 -13.498 1.00 0.40 C ATOM 0 HA PRO A 19 -2.853 -5.207 -12.429 1.00 0.41 H new ATOM 0 HB2 PRO A 19 -0.317 -4.714 -14.046 1.00 0.49 H new ATOM 0 HB3 PRO A 19 -1.767 -5.561 -14.549 1.00 0.49 H new ATOM 0 HG2 PRO A 19 -1.310 -3.097 -15.439 1.00 0.59 H new ATOM 0 HG3 PRO A 19 -2.939 -3.572 -15.002 1.00 0.59 H new ATOM 0 HD2 PRO A 19 -1.011 -1.827 -13.490 1.00 0.40 H new ATOM 0 HD3 PRO A 19 -2.756 -1.705 -13.598 1.00 0.40 H new ATOM 299 N VAL A 20 0.084 -4.600 -11.198 1.00 0.38 N ATOM 300 CA VAL A 20 1.099 -5.136 -10.300 1.00 0.44 C ATOM 301 C VAL A 20 0.652 -5.034 -8.846 1.00 0.42 C ATOM 302 O VAL A 20 0.932 -5.919 -8.038 1.00 0.46 O ATOM 303 CB VAL A 20 2.443 -4.401 -10.465 1.00 0.51 C ATOM 304 CG1 VAL A 20 3.531 -5.084 -9.648 1.00 0.65 C ATOM 305 CG2 VAL A 20 2.836 -4.327 -11.932 1.00 0.56 C ATOM 0 H VAL A 20 0.215 -3.619 -11.447 1.00 0.38 H new ATOM 0 HA VAL A 20 1.234 -6.185 -10.565 1.00 0.44 H new ATOM 0 HB VAL A 20 2.326 -3.383 -10.092 1.00 0.51 H new ATOM 0 HG11 VAL A 20 4.473 -4.550 -9.778 1.00 0.65 H new ATOM 0 HG12 VAL A 20 3.253 -5.078 -8.594 1.00 0.65 H new ATOM 0 HG13 VAL A 20 3.648 -6.113 -9.986 1.00 0.65 H new ATOM 0 HG21 VAL A 20 3.788 -3.804 -12.028 1.00 0.56 H new ATOM 0 HG22 VAL A 20 2.934 -5.336 -12.334 1.00 0.56 H new ATOM 0 HG23 VAL A 20 2.069 -3.788 -12.488 1.00 0.56 H new ATOM 315 N ARG A 21 -0.039 -3.946 -8.518 1.00 0.42 N ATOM 316 CA ARG A 21 -0.527 -3.731 -7.161 1.00 0.46 C ATOM 317 C ARG A 21 -1.486 -4.842 -6.748 1.00 0.39 C ATOM 318 O ARG A 21 -1.503 -5.264 -5.592 1.00 0.38 O ATOM 319 CB ARG A 21 -1.224 -2.374 -7.057 1.00 0.54 C ATOM 320 CG ARG A 21 -1.384 -1.880 -5.627 1.00 1.17 C ATOM 321 CD ARG A 21 -0.152 -1.123 -5.156 1.00 0.77 C ATOM 322 NE ARG A 21 0.274 -1.544 -3.823 1.00 1.75 N ATOM 323 CZ ARG A 21 1.118 -2.548 -3.602 1.00 2.57 C ATOM 324 NH1 ARG A 21 1.633 -3.222 -4.620 1.00 2.82 N ATOM 325 NH2 ARG A 21 1.450 -2.874 -2.359 1.00 3.62 N ATOM 0 H ARG A 21 -0.273 -3.200 -9.174 1.00 0.42 H new ATOM 0 HA ARG A 21 0.329 -3.744 -6.486 1.00 0.46 H new ATOM 0 HB2 ARG A 21 -0.655 -1.638 -7.625 1.00 0.54 H new ATOM 0 HB3 ARG A 21 -2.208 -2.444 -7.521 1.00 0.54 H new ATOM 0 HG2 ARG A 21 -2.258 -1.232 -5.561 1.00 1.17 H new ATOM 0 HG3 ARG A 21 -1.566 -2.728 -4.967 1.00 1.17 H new ATOM 0 HD2 ARG A 21 0.662 -1.280 -5.863 1.00 0.77 H new ATOM 0 HD3 ARG A 21 -0.365 -0.054 -5.148 1.00 0.77 H new ATOM 0 HE ARG A 21 -0.096 -1.040 -3.017 1.00 1.75 H new ATOM 0 HH11 ARG A 21 1.382 -2.971 -5.576 1.00 2.82 H new ATOM 0 HH12 ARG A 21 2.280 -3.991 -4.447 1.00 2.82 H new ATOM 0 HH21 ARG A 21 1.058 -2.355 -1.574 1.00 3.62 H new ATOM 0 HH22 ARG A 21 2.097 -3.644 -2.189 1.00 3.62 H new ATOM 339 N ALA A 22 -2.287 -5.308 -7.704 1.00 0.40 N ATOM 340 CA ALA A 22 -3.254 -6.370 -7.450 1.00 0.40 C ATOM 341 C ALA A 22 -2.575 -7.634 -6.926 1.00 0.35 C ATOM 342 O ALA A 22 -3.229 -8.508 -6.355 1.00 0.37 O ATOM 343 CB ALA A 22 -4.041 -6.676 -8.715 1.00 0.48 C ATOM 0 H ALA A 22 -2.284 -4.964 -8.664 1.00 0.40 H new ATOM 0 HA ALA A 22 -3.940 -6.020 -6.679 1.00 0.40 H new ATOM 0 HB1 ALA A 22 -4.760 -7.470 -8.513 1.00 0.48 H new ATOM 0 HB2 ALA A 22 -4.571 -5.781 -9.039 1.00 0.48 H new ATOM 0 HB3 ALA A 22 -3.357 -6.997 -9.501 1.00 0.48 H new ATOM 349 N GLN A 23 -1.262 -7.727 -7.123 1.00 0.36 N ATOM 350 CA GLN A 23 -0.502 -8.888 -6.672 1.00 0.39 C ATOM 351 C GLN A 23 -0.460 -8.960 -5.148 1.00 0.34 C ATOM 352 O GLN A 23 -0.984 -9.899 -4.549 1.00 0.42 O ATOM 353 CB GLN A 23 0.923 -8.841 -7.229 1.00 0.49 C ATOM 354 CG GLN A 23 1.479 -10.209 -7.594 1.00 0.96 C ATOM 355 CD GLN A 23 2.908 -10.142 -8.097 1.00 1.44 C ATOM 356 OE1 GLN A 23 3.856 -10.163 -7.313 1.00 2.14 O ATOM 357 NE2 GLN A 23 3.069 -10.060 -9.413 1.00 2.10 N ATOM 0 H GLN A 23 -0.704 -7.013 -7.591 1.00 0.36 H new ATOM 0 HA GLN A 23 -1.003 -9.781 -7.045 1.00 0.39 H new ATOM 0 HB2 GLN A 23 0.938 -8.204 -8.114 1.00 0.49 H new ATOM 0 HB3 GLN A 23 1.578 -8.377 -6.491 1.00 0.49 H new ATOM 0 HG2 GLN A 23 1.435 -10.860 -6.721 1.00 0.96 H new ATOM 0 HG3 GLN A 23 0.849 -10.661 -8.360 1.00 0.96 H new ATOM 0 HE21 GLN A 23 2.254 -10.046 -10.027 1.00 2.10 H new ATOM 0 HE22 GLN A 23 4.007 -10.012 -9.810 1.00 2.10 H new ATOM 366 N LEU A 24 0.167 -7.964 -4.527 1.00 0.29 N ATOM 367 CA LEU A 24 0.277 -7.921 -3.074 1.00 0.30 C ATOM 368 C LEU A 24 -1.074 -7.631 -2.430 1.00 0.30 C ATOM 369 O LEU A 24 -1.337 -8.055 -1.304 1.00 0.31 O ATOM 370 CB LEU A 24 1.295 -6.863 -2.646 1.00 0.38 C ATOM 371 CG LEU A 24 1.586 -6.810 -1.143 1.00 0.43 C ATOM 372 CD1 LEU A 24 2.200 -8.118 -0.667 1.00 1.51 C ATOM 373 CD2 LEU A 24 2.507 -5.644 -0.821 1.00 1.40 C ATOM 0 H LEU A 24 0.605 -7.178 -5.007 1.00 0.29 H new ATOM 0 HA LEU A 24 0.617 -8.900 -2.736 1.00 0.30 H new ATOM 0 HB2 LEU A 24 2.230 -7.046 -3.175 1.00 0.38 H new ATOM 0 HB3 LEU A 24 0.935 -5.885 -2.965 1.00 0.38 H new ATOM 0 HG LEU A 24 0.642 -6.663 -0.617 1.00 0.43 H new ATOM 0 HD11 LEU A 24 2.399 -8.059 0.403 1.00 1.51 H new ATOM 0 HD12 LEU A 24 1.508 -8.937 -0.863 1.00 1.51 H new ATOM 0 HD13 LEU A 24 3.134 -8.297 -1.200 1.00 1.51 H new ATOM 0 HD21 LEU A 24 2.704 -5.621 0.251 1.00 1.40 H new ATOM 0 HD22 LEU A 24 3.447 -5.763 -1.360 1.00 1.40 H new ATOM 0 HD23 LEU A 24 2.032 -4.711 -1.123 1.00 1.40 H new ATOM 385 N CYS A 25 -1.927 -6.908 -3.149 1.00 0.34 N ATOM 386 CA CYS A 25 -3.251 -6.569 -2.641 1.00 0.39 C ATOM 387 C CYS A 25 -4.056 -7.834 -2.367 1.00 0.39 C ATOM 388 O CYS A 25 -4.686 -7.968 -1.317 1.00 0.42 O ATOM 389 CB CYS A 25 -3.994 -5.681 -3.641 1.00 0.47 C ATOM 390 SG CYS A 25 -3.533 -3.934 -3.559 1.00 0.55 S ATOM 0 H CYS A 25 -1.726 -6.547 -4.082 1.00 0.34 H new ATOM 0 HA CYS A 25 -3.131 -6.021 -1.706 1.00 0.39 H new ATOM 0 HB2 CYS A 25 -3.804 -6.049 -4.649 1.00 0.47 H new ATOM 0 HB3 CYS A 25 -5.066 -5.772 -3.465 1.00 0.47 H new ATOM 0 HG CYS A 25 -3.664 -3.395 -4.735 1.00 0.55 H new ATOM 396 N ALA A 26 -4.030 -8.759 -3.320 1.00 0.40 N ATOM 397 CA ALA A 26 -4.744 -10.022 -3.187 1.00 0.45 C ATOM 398 C ALA A 26 -4.226 -10.814 -1.994 1.00 0.42 C ATOM 399 O ALA A 26 -4.997 -11.430 -1.257 1.00 0.46 O ATOM 400 CB ALA A 26 -4.595 -10.841 -4.457 1.00 0.52 C ATOM 0 H ALA A 26 -3.519 -8.656 -4.197 1.00 0.40 H new ATOM 0 HA ALA A 26 -5.799 -9.803 -3.023 1.00 0.45 H new ATOM 0 HB1 ALA A 26 -5.132 -11.783 -4.348 1.00 0.52 H new ATOM 0 HB2 ALA A 26 -5.006 -10.284 -5.299 1.00 0.52 H new ATOM 0 HB3 ALA A 26 -3.539 -11.044 -4.637 1.00 0.52 H new ATOM 406 N HIS A 27 -2.911 -10.790 -1.818 1.00 0.37 N ATOM 407 CA HIS A 27 -2.262 -11.501 -0.727 1.00 0.37 C ATOM 408 C HIS A 27 -2.780 -11.023 0.628 1.00 0.38 C ATOM 409 O HIS A 27 -3.252 -11.819 1.439 1.00 0.44 O ATOM 410 CB HIS A 27 -0.746 -11.305 -0.817 1.00 0.37 C ATOM 411 CG HIS A 27 -0.003 -11.740 0.408 1.00 0.42 C ATOM 412 ND1 HIS A 27 0.883 -11.079 1.190 1.00 0.62 N flip ATOM 413 CD2 HIS A 27 -0.132 -12.999 0.959 1.00 0.55 C flip ATOM 414 CE1 HIS A 27 1.268 -11.940 2.187 1.00 0.72 C flip ATOM 415 NE2 HIS A 27 0.643 -13.091 2.025 1.00 0.68 N flip ATOM 0 H HIS A 27 -2.269 -10.280 -2.424 1.00 0.37 H new ATOM 0 HA HIS A 27 -2.496 -12.562 -0.817 1.00 0.37 H new ATOM 0 HB2 HIS A 27 -0.368 -11.861 -1.675 1.00 0.37 H new ATOM 0 HB3 HIS A 27 -0.536 -10.251 -1.002 1.00 0.37 H new ATOM 0 HD2 HIS A 27 -0.767 -13.785 0.578 1.00 0.55 H new ATOM 0 HE1 HIS A 27 1.969 -11.712 2.976 1.00 0.72 H new ATOM 0 HE2 HIS A 27 0.742 -13.912 2.622 1.00 0.68 H new ATOM 424 N LEU A 28 -2.687 -9.719 0.866 1.00 0.37 N ATOM 425 CA LEU A 28 -3.143 -9.134 2.123 1.00 0.45 C ATOM 426 C LEU A 28 -4.634 -9.378 2.338 1.00 0.49 C ATOM 427 O LEU A 28 -5.058 -9.776 3.423 1.00 0.51 O ATOM 428 CB LEU A 28 -2.856 -7.630 2.145 1.00 0.51 C ATOM 429 CG LEU A 28 -1.440 -7.235 2.575 1.00 0.56 C ATOM 430 CD1 LEU A 28 -1.175 -7.666 4.010 1.00 1.09 C ATOM 431 CD2 LEU A 28 -0.404 -7.836 1.637 1.00 0.99 C ATOM 0 H LEU A 28 -2.300 -9.046 0.205 1.00 0.37 H new ATOM 0 HA LEU A 28 -2.596 -9.617 2.932 1.00 0.45 H new ATOM 0 HB2 LEU A 28 -3.040 -7.228 1.149 1.00 0.51 H new ATOM 0 HB3 LEU A 28 -3.568 -7.152 2.818 1.00 0.51 H new ATOM 0 HG LEU A 28 -1.360 -6.149 2.522 1.00 0.56 H new ATOM 0 HD11 LEU A 28 -0.164 -7.376 4.296 1.00 1.09 H new ATOM 0 HD12 LEU A 28 -1.892 -7.183 4.673 1.00 1.09 H new ATOM 0 HD13 LEU A 28 -1.279 -8.748 4.090 1.00 1.09 H new ATOM 0 HD21 LEU A 28 0.594 -7.542 1.961 1.00 0.99 H new ATOM 0 HD22 LEU A 28 -0.486 -8.923 1.653 1.00 0.99 H new ATOM 0 HD23 LEU A 28 -0.577 -7.474 0.624 1.00 0.99 H new ATOM 443 N ASP A 29 -5.422 -9.138 1.296 1.00 0.60 N ATOM 444 CA ASP A 29 -6.868 -9.318 1.367 1.00 0.69 C ATOM 445 C ASP A 29 -7.234 -10.780 1.608 1.00 0.57 C ATOM 446 O ASP A 29 -8.347 -11.086 2.039 1.00 0.55 O ATOM 447 CB ASP A 29 -7.529 -8.826 0.079 1.00 0.94 C ATOM 448 CG ASP A 29 -9.028 -8.653 0.226 1.00 0.97 C ATOM 449 OD1 ASP A 29 -9.453 -7.917 1.142 1.00 1.20 O ATOM 450 OD2 ASP A 29 -9.776 -9.251 -0.574 1.00 1.12 O ATOM 0 H ASP A 29 -5.083 -8.817 0.389 1.00 0.60 H new ATOM 0 HA ASP A 29 -7.234 -8.730 2.208 1.00 0.69 H new ATOM 0 HB2 ASP A 29 -7.084 -7.875 -0.214 1.00 0.94 H new ATOM 0 HB3 ASP A 29 -7.325 -9.534 -0.724 1.00 0.94 H new ATOM 455 N ALA A 30 -6.296 -11.680 1.330 1.00 0.56 N ATOM 456 CA ALA A 30 -6.530 -13.107 1.517 1.00 0.58 C ATOM 457 C ALA A 30 -6.681 -13.445 2.996 1.00 0.46 C ATOM 458 O ALA A 30 -7.509 -14.274 3.372 1.00 0.54 O ATOM 459 CB ALA A 30 -5.398 -13.913 0.901 1.00 0.68 C ATOM 0 H ALA A 30 -5.369 -11.447 0.975 1.00 0.56 H new ATOM 0 HA ALA A 30 -7.460 -13.369 1.013 1.00 0.58 H new ATOM 0 HB1 ALA A 30 -5.586 -14.976 1.048 1.00 0.68 H new ATOM 0 HB2 ALA A 30 -5.338 -13.700 -0.166 1.00 0.68 H new ATOM 0 HB3 ALA A 30 -4.456 -13.642 1.379 1.00 0.68 H new ATOM 465 N LEU A 31 -5.873 -12.797 3.830 1.00 0.37 N ATOM 466 CA LEU A 31 -5.920 -13.022 5.269 1.00 0.40 C ATOM 467 C LEU A 31 -7.172 -12.397 5.879 1.00 0.40 C ATOM 468 O LEU A 31 -7.388 -12.475 7.089 1.00 0.45 O ATOM 469 CB LEU A 31 -4.671 -12.447 5.938 1.00 0.45 C ATOM 470 CG LEU A 31 -3.702 -13.489 6.494 1.00 0.64 C ATOM 471 CD1 LEU A 31 -2.276 -12.975 6.427 1.00 1.10 C ATOM 472 CD2 LEU A 31 -4.076 -13.856 7.923 1.00 1.16 C ATOM 0 H LEU A 31 -5.178 -12.112 3.533 1.00 0.37 H new ATOM 0 HA LEU A 31 -5.953 -14.098 5.441 1.00 0.40 H new ATOM 0 HB2 LEU A 31 -4.141 -11.829 5.214 1.00 0.45 H new ATOM 0 HB3 LEU A 31 -4.981 -11.790 6.751 1.00 0.45 H new ATOM 0 HG LEU A 31 -3.771 -14.388 5.882 1.00 0.64 H new ATOM 0 HD11 LEU A 31 -1.598 -13.729 6.827 1.00 1.10 H new ATOM 0 HD12 LEU A 31 -2.014 -12.764 5.390 1.00 1.10 H new ATOM 0 HD13 LEU A 31 -2.190 -12.062 7.016 1.00 1.10 H new ATOM 0 HD21 LEU A 31 -3.375 -14.599 8.303 1.00 1.16 H new ATOM 0 HD22 LEU A 31 -4.036 -12.965 8.550 1.00 1.16 H new ATOM 0 HD23 LEU A 31 -5.086 -14.267 7.941 1.00 1.16 H new ATOM 484 N ASP A 32 -7.990 -11.774 5.032 1.00 0.40 N ATOM 485 CA ASP A 32 -9.219 -11.127 5.481 1.00 0.46 C ATOM 486 C ASP A 32 -8.916 -10.063 6.530 1.00 0.46 C ATOM 487 O ASP A 32 -9.571 -9.994 7.571 1.00 0.57 O ATOM 488 CB ASP A 32 -10.196 -12.162 6.046 1.00 0.52 C ATOM 489 CG ASP A 32 -10.826 -13.014 4.962 1.00 1.20 C ATOM 490 OD1 ASP A 32 -10.077 -13.715 4.248 1.00 1.57 O ATOM 491 OD2 ASP A 32 -12.066 -12.982 4.827 1.00 2.03 O ATOM 0 H ASP A 32 -7.822 -11.704 4.028 1.00 0.40 H new ATOM 0 HA ASP A 32 -9.681 -10.643 4.621 1.00 0.46 H new ATOM 0 HB2 ASP A 32 -9.671 -12.806 6.751 1.00 0.52 H new ATOM 0 HB3 ASP A 32 -10.980 -11.651 6.604 1.00 0.52 H new ATOM 496 N VAL A 33 -7.915 -9.236 6.245 1.00 0.42 N ATOM 497 CA VAL A 33 -7.514 -8.175 7.158 1.00 0.43 C ATOM 498 C VAL A 33 -7.532 -6.815 6.468 1.00 0.42 C ATOM 499 O VAL A 33 -6.854 -5.882 6.895 1.00 0.52 O ATOM 500 CB VAL A 33 -6.103 -8.431 7.725 1.00 0.48 C ATOM 501 CG1 VAL A 33 -6.091 -9.692 8.573 1.00 0.54 C ATOM 502 CG2 VAL A 33 -5.083 -8.525 6.598 1.00 0.50 C ATOM 0 H VAL A 33 -7.366 -9.282 5.386 1.00 0.42 H new ATOM 0 HA VAL A 33 -8.235 -8.172 7.975 1.00 0.43 H new ATOM 0 HB VAL A 33 -5.828 -7.590 8.362 1.00 0.48 H new ATOM 0 HG11 VAL A 33 -5.087 -9.857 8.965 1.00 0.54 H new ATOM 0 HG12 VAL A 33 -6.790 -9.580 9.402 1.00 0.54 H new ATOM 0 HG13 VAL A 33 -6.387 -10.545 7.961 1.00 0.54 H new ATOM 0 HG21 VAL A 33 -4.093 -8.706 7.017 1.00 0.50 H new ATOM 0 HG22 VAL A 33 -5.351 -9.346 5.933 1.00 0.50 H new ATOM 0 HG23 VAL A 33 -5.074 -7.591 6.037 1.00 0.50 H new ATOM 512 N TRP A 34 -8.312 -6.710 5.397 1.00 0.39 N ATOM 513 CA TRP A 34 -8.418 -5.464 4.647 1.00 0.38 C ATOM 514 C TRP A 34 -8.896 -4.326 5.544 1.00 0.33 C ATOM 515 O TRP A 34 -8.549 -3.164 5.327 1.00 0.34 O ATOM 516 CB TRP A 34 -9.372 -5.634 3.464 1.00 0.40 C ATOM 517 CG TRP A 34 -10.759 -6.031 3.868 1.00 0.39 C ATOM 518 CD1 TRP A 34 -11.218 -7.297 4.091 1.00 0.47 C ATOM 519 CD2 TRP A 34 -11.869 -5.156 4.096 1.00 0.37 C ATOM 520 NE1 TRP A 34 -12.545 -7.263 4.442 1.00 0.50 N ATOM 521 CE2 TRP A 34 -12.968 -5.960 4.453 1.00 0.44 C ATOM 522 CE3 TRP A 34 -12.041 -3.771 4.033 1.00 0.38 C ATOM 523 CZ2 TRP A 34 -14.218 -5.425 4.747 1.00 0.50 C ATOM 524 CZ3 TRP A 34 -13.283 -3.240 4.324 1.00 0.45 C ATOM 525 CH2 TRP A 34 -14.358 -4.065 4.678 1.00 0.50 C ATOM 0 H TRP A 34 -8.880 -7.473 5.029 1.00 0.39 H new ATOM 0 HA TRP A 34 -7.427 -5.212 4.270 1.00 0.38 H new ATOM 0 HB2 TRP A 34 -9.418 -4.698 2.907 1.00 0.40 H new ATOM 0 HB3 TRP A 34 -8.969 -6.388 2.788 1.00 0.40 H new ATOM 0 HD1 TRP A 34 -10.624 -8.195 4.004 1.00 0.47 H new ATOM 0 HE1 TRP A 34 -13.122 -8.076 4.659 1.00 0.50 H new ATOM 0 HE3 TRP A 34 -11.218 -3.127 3.762 1.00 0.38 H new ATOM 0 HZ2 TRP A 34 -15.048 -6.060 5.020 1.00 0.50 H new ATOM 0 HZ3 TRP A 34 -13.427 -2.171 4.278 1.00 0.45 H new ATOM 0 HH2 TRP A 34 -15.316 -3.619 4.901 1.00 0.50 H new ATOM 536 N GLN A 35 -9.690 -4.669 6.552 1.00 0.32 N ATOM 537 CA GLN A 35 -10.215 -3.678 7.486 1.00 0.33 C ATOM 538 C GLN A 35 -9.083 -2.992 8.244 1.00 0.32 C ATOM 539 O GLN A 35 -9.211 -1.842 8.662 1.00 0.35 O ATOM 540 CB GLN A 35 -11.179 -4.339 8.473 1.00 0.38 C ATOM 541 CG GLN A 35 -12.068 -3.352 9.210 1.00 1.12 C ATOM 542 CD GLN A 35 -13.058 -4.033 10.135 1.00 1.61 C ATOM 543 OE1 GLN A 35 -12.947 -5.228 10.411 1.00 2.15 O ATOM 544 NE2 GLN A 35 -14.033 -3.273 10.620 1.00 2.32 N ATOM 0 H GLN A 35 -9.985 -5.626 6.744 1.00 0.32 H new ATOM 0 HA GLN A 35 -10.753 -2.923 6.913 1.00 0.33 H new ATOM 0 HB2 GLN A 35 -11.807 -5.049 7.934 1.00 0.38 H new ATOM 0 HB3 GLN A 35 -10.604 -4.911 9.201 1.00 0.38 H new ATOM 0 HG2 GLN A 35 -11.445 -2.671 9.790 1.00 1.12 H new ATOM 0 HG3 GLN A 35 -12.612 -2.747 8.484 1.00 1.12 H new ATOM 0 HE21 GLN A 35 -14.086 -2.287 10.364 1.00 2.32 H new ATOM 0 HE22 GLN A 35 -14.729 -3.675 11.248 1.00 2.32 H new ATOM 553 N GLN A 36 -7.976 -3.708 8.417 1.00 0.33 N ATOM 554 CA GLN A 36 -6.819 -3.173 9.124 1.00 0.38 C ATOM 555 C GLN A 36 -6.106 -2.121 8.282 1.00 0.37 C ATOM 556 O GLN A 36 -5.630 -1.119 8.806 1.00 0.46 O ATOM 557 CB GLN A 36 -5.857 -4.312 9.496 1.00 0.45 C ATOM 558 CG GLN A 36 -4.379 -3.964 9.356 1.00 1.54 C ATOM 559 CD GLN A 36 -3.852 -4.204 7.953 1.00 2.38 C ATOM 560 OE1 GLN A 36 -3.055 -3.420 7.436 1.00 3.29 O ATOM 561 NE2 GLN A 36 -4.293 -5.291 7.330 1.00 2.41 N ATOM 0 H GLN A 36 -7.857 -4.662 8.076 1.00 0.33 H new ATOM 0 HA GLN A 36 -7.164 -2.692 10.039 1.00 0.38 H new ATOM 0 HB2 GLN A 36 -6.050 -4.612 10.526 1.00 0.45 H new ATOM 0 HB3 GLN A 36 -6.075 -5.175 8.867 1.00 0.45 H new ATOM 0 HG2 GLN A 36 -4.229 -2.918 9.622 1.00 1.54 H new ATOM 0 HG3 GLN A 36 -3.801 -4.559 10.064 1.00 1.54 H new ATOM 0 HE21 GLN A 36 -4.953 -5.913 7.796 1.00 2.41 H new ATOM 0 HE22 GLN A 36 -3.971 -5.503 6.386 1.00 2.41 H new ATOM 570 N LEU A 37 -6.037 -2.358 6.977 1.00 0.37 N ATOM 571 CA LEU A 37 -5.378 -1.429 6.069 1.00 0.40 C ATOM 572 C LEU A 37 -6.059 -0.064 6.096 1.00 0.38 C ATOM 573 O LEU A 37 -5.427 0.950 6.395 1.00 0.42 O ATOM 574 CB LEU A 37 -5.377 -1.994 4.647 1.00 0.43 C ATOM 575 CG LEU A 37 -4.636 -3.323 4.484 1.00 0.46 C ATOM 576 CD1 LEU A 37 -5.219 -4.124 3.330 1.00 0.49 C ATOM 577 CD2 LEU A 37 -3.149 -3.083 4.271 1.00 0.65 C ATOM 0 H LEU A 37 -6.429 -3.184 6.525 1.00 0.37 H new ATOM 0 HA LEU A 37 -4.347 -1.300 6.400 1.00 0.40 H new ATOM 0 HB2 LEU A 37 -6.409 -2.128 4.324 1.00 0.43 H new ATOM 0 HB3 LEU A 37 -4.927 -1.259 3.980 1.00 0.43 H new ATOM 0 HG LEU A 37 -4.763 -3.900 5.400 1.00 0.46 H new ATOM 0 HD11 LEU A 37 -4.678 -5.065 3.231 1.00 0.49 H new ATOM 0 HD12 LEU A 37 -6.272 -4.329 3.525 1.00 0.49 H new ATOM 0 HD13 LEU A 37 -5.125 -3.553 2.407 1.00 0.49 H new ATOM 0 HD21 LEU A 37 -2.639 -4.039 4.157 1.00 0.65 H new ATOM 0 HD22 LEU A 37 -3.002 -2.484 3.372 1.00 0.65 H new ATOM 0 HD23 LEU A 37 -2.739 -2.553 5.131 1.00 0.65 H new ATOM 589 N ALA A 38 -7.350 -0.044 5.776 1.00 0.36 N ATOM 590 CA ALA A 38 -8.124 1.194 5.767 1.00 0.37 C ATOM 591 C ALA A 38 -7.957 1.971 7.070 1.00 0.36 C ATOM 592 O ALA A 38 -7.533 3.126 7.066 1.00 0.41 O ATOM 593 CB ALA A 38 -9.594 0.893 5.516 1.00 0.39 C ATOM 0 H ALA A 38 -7.884 -0.874 5.519 1.00 0.36 H new ATOM 0 HA ALA A 38 -7.744 1.818 4.958 1.00 0.37 H new ATOM 0 HB1 ALA A 38 -10.160 1.824 5.512 1.00 0.39 H new ATOM 0 HB2 ALA A 38 -9.704 0.397 4.552 1.00 0.39 H new ATOM 0 HB3 ALA A 38 -9.972 0.242 6.304 1.00 0.39 H new ATOM 599 N THR A 39 -8.298 1.330 8.185 1.00 0.33 N ATOM 600 CA THR A 39 -8.196 1.963 9.497 1.00 0.36 C ATOM 601 C THR A 39 -6.760 2.364 9.826 1.00 0.37 C ATOM 602 O THR A 39 -6.531 3.361 10.511 1.00 0.40 O ATOM 603 CB THR A 39 -8.720 1.037 10.608 1.00 0.39 C ATOM 604 OG1 THR A 39 -9.905 0.362 10.168 1.00 0.36 O ATOM 605 CG2 THR A 39 -9.019 1.825 11.874 1.00 0.51 C ATOM 0 H THR A 39 -8.648 0.372 8.206 1.00 0.33 H new ATOM 0 HA THR A 39 -8.812 2.861 9.451 1.00 0.36 H new ATOM 0 HB THR A 39 -7.947 0.302 10.831 1.00 0.39 H new ATOM 0 HG1 THR A 39 -9.660 -0.486 9.742 1.00 0.36 H new ATOM 0 HG21 THR A 39 -9.388 1.149 12.645 1.00 0.51 H new ATOM 0 HG22 THR A 39 -8.108 2.311 12.224 1.00 0.51 H new ATOM 0 HG23 THR A 39 -9.775 2.581 11.662 1.00 0.51 H new ATOM 613 N ALA A 40 -5.798 1.580 9.345 1.00 0.38 N ATOM 614 CA ALA A 40 -4.386 1.865 9.598 1.00 0.43 C ATOM 615 C ALA A 40 -4.012 3.268 9.134 1.00 0.42 C ATOM 616 O ALA A 40 -3.177 3.932 9.747 1.00 0.47 O ATOM 617 CB ALA A 40 -3.503 0.834 8.911 1.00 0.47 C ATOM 0 H ALA A 40 -5.968 0.747 8.781 1.00 0.38 H new ATOM 0 HA ALA A 40 -4.224 1.810 10.674 1.00 0.43 H new ATOM 0 HB1 ALA A 40 -2.456 1.062 9.110 1.00 0.47 H new ATOM 0 HB2 ALA A 40 -3.738 -0.159 9.294 1.00 0.47 H new ATOM 0 HB3 ALA A 40 -3.682 0.860 7.836 1.00 0.47 H new ATOM 623 N VAL A 41 -4.635 3.715 8.047 1.00 0.38 N ATOM 624 CA VAL A 41 -4.366 5.041 7.507 1.00 0.40 C ATOM 625 C VAL A 41 -5.482 6.013 7.874 1.00 0.41 C ATOM 626 O VAL A 41 -5.473 7.171 7.456 1.00 0.47 O ATOM 627 CB VAL A 41 -4.206 5.007 5.974 1.00 0.42 C ATOM 628 CG1 VAL A 41 -2.948 4.246 5.585 1.00 0.50 C ATOM 629 CG2 VAL A 41 -5.432 4.391 5.318 1.00 0.45 C ATOM 0 H VAL A 41 -5.328 3.179 7.525 1.00 0.38 H new ATOM 0 HA VAL A 41 -3.429 5.381 7.948 1.00 0.40 H new ATOM 0 HB VAL A 41 -4.110 6.033 5.617 1.00 0.42 H new ATOM 0 HG11 VAL A 41 -2.852 4.233 4.499 1.00 0.50 H new ATOM 0 HG12 VAL A 41 -2.077 4.736 6.020 1.00 0.50 H new ATOM 0 HG13 VAL A 41 -3.012 3.223 5.956 1.00 0.50 H new ATOM 0 HG21 VAL A 41 -5.298 4.377 4.236 1.00 0.45 H new ATOM 0 HG22 VAL A 41 -5.565 3.372 5.680 1.00 0.45 H new ATOM 0 HG23 VAL A 41 -6.313 4.982 5.566 1.00 0.45 H new ATOM 639 N LYS A 42 -6.439 5.530 8.664 1.00 0.38 N ATOM 640 CA LYS A 42 -7.568 6.344 9.101 1.00 0.41 C ATOM 641 C LYS A 42 -8.325 6.913 7.907 1.00 0.43 C ATOM 642 O LYS A 42 -7.982 7.978 7.391 1.00 0.53 O ATOM 643 CB LYS A 42 -7.085 7.482 10.004 1.00 0.51 C ATOM 644 CG LYS A 42 -8.105 7.905 11.048 1.00 0.77 C ATOM 645 CD LYS A 42 -8.552 9.343 10.839 1.00 1.05 C ATOM 646 CE LYS A 42 -9.853 9.414 10.056 1.00 1.32 C ATOM 647 NZ LYS A 42 -11.009 8.918 10.852 1.00 2.14 N ATOM 0 H LYS A 42 -6.453 4.573 9.016 1.00 0.38 H new ATOM 0 HA LYS A 42 -8.246 5.704 9.666 1.00 0.41 H new ATOM 0 HB2 LYS A 42 -6.170 7.171 10.508 1.00 0.51 H new ATOM 0 HB3 LYS A 42 -6.832 8.343 9.385 1.00 0.51 H new ATOM 0 HG2 LYS A 42 -8.970 7.244 11.002 1.00 0.77 H new ATOM 0 HG3 LYS A 42 -7.674 7.798 12.044 1.00 0.77 H new ATOM 0 HD2 LYS A 42 -8.681 9.829 11.806 1.00 1.05 H new ATOM 0 HD3 LYS A 42 -7.776 9.893 10.307 1.00 1.05 H new ATOM 0 HE2 LYS A 42 -10.037 10.444 9.752 1.00 1.32 H new ATOM 0 HE3 LYS A 42 -9.760 8.824 9.144 1.00 1.32 H new ATOM 0 HZ1 LYS A 42 -11.892 9.296 10.454 1.00 2.14 H new ATOM 0 HZ2 LYS A 42 -11.032 7.879 10.820 1.00 2.14 H new ATOM 0 HZ3 LYS A 42 -10.911 9.232 11.839 1.00 2.14 H new ATOM 661 N LEU A 43 -9.359 6.200 7.472 1.00 0.41 N ATOM 662 CA LEU A 43 -10.160 6.641 6.335 1.00 0.49 C ATOM 663 C LEU A 43 -11.615 6.840 6.739 1.00 0.49 C ATOM 664 O LEU A 43 -12.059 6.335 7.770 1.00 0.52 O ATOM 665 CB LEU A 43 -10.070 5.631 5.190 1.00 0.56 C ATOM 666 CG LEU A 43 -9.346 6.133 3.940 1.00 0.63 C ATOM 667 CD1 LEU A 43 -9.077 4.985 2.981 1.00 0.78 C ATOM 668 CD2 LEU A 43 -10.159 7.223 3.256 1.00 1.03 C ATOM 0 H LEU A 43 -9.661 5.319 7.887 1.00 0.41 H new ATOM 0 HA LEU A 43 -9.761 7.597 5.995 1.00 0.49 H new ATOM 0 HB2 LEU A 43 -9.561 4.738 5.552 1.00 0.56 H new ATOM 0 HB3 LEU A 43 -11.080 5.331 4.910 1.00 0.56 H new ATOM 0 HG LEU A 43 -8.389 6.557 4.243 1.00 0.63 H new ATOM 0 HD11 LEU A 43 -8.561 5.362 2.098 1.00 0.78 H new ATOM 0 HD12 LEU A 43 -8.455 4.238 3.473 1.00 0.78 H new ATOM 0 HD13 LEU A 43 -10.022 4.531 2.683 1.00 0.78 H new ATOM 0 HD21 LEU A 43 -9.629 7.569 2.368 1.00 1.03 H new ATOM 0 HD22 LEU A 43 -11.131 6.824 2.966 1.00 1.03 H new ATOM 0 HD23 LEU A 43 -10.299 8.057 3.943 1.00 1.03 H new ATOM 680 N TYR A 44 -12.354 7.581 5.919 1.00 0.50 N ATOM 681 CA TYR A 44 -13.761 7.844 6.190 1.00 0.53 C ATOM 682 C TYR A 44 -14.586 6.567 6.021 1.00 0.48 C ATOM 683 O TYR A 44 -14.384 5.817 5.066 1.00 0.48 O ATOM 684 CB TYR A 44 -14.289 8.934 5.255 1.00 0.60 C ATOM 685 CG TYR A 44 -13.478 10.209 5.290 1.00 0.74 C ATOM 686 CD1 TYR A 44 -13.768 11.215 6.202 1.00 0.94 C ATOM 687 CD2 TYR A 44 -12.420 10.406 4.411 1.00 0.91 C ATOM 688 CE1 TYR A 44 -13.028 12.382 6.236 1.00 1.14 C ATOM 689 CE2 TYR A 44 -11.675 11.569 4.440 1.00 1.10 C ATOM 690 CZ TYR A 44 -11.982 12.554 5.354 1.00 1.16 C ATOM 691 OH TYR A 44 -11.243 13.713 5.385 1.00 1.41 O ATOM 0 H TYR A 44 -12.001 8.009 5.063 1.00 0.50 H new ATOM 0 HA TYR A 44 -13.853 8.188 7.220 1.00 0.53 H new ATOM 0 HB2 TYR A 44 -14.302 8.550 4.235 1.00 0.60 H new ATOM 0 HB3 TYR A 44 -15.320 9.162 5.523 1.00 0.60 H new ATOM 0 HD1 TYR A 44 -14.585 11.084 6.896 1.00 0.94 H new ATOM 0 HD2 TYR A 44 -12.176 9.637 3.693 1.00 0.91 H new ATOM 0 HE1 TYR A 44 -13.268 13.156 6.950 1.00 1.14 H new ATOM 0 HE2 TYR A 44 -10.856 11.706 3.750 1.00 1.10 H new ATOM 0 HH TYR A 44 -10.544 13.674 4.700 1.00 1.41 H new ATOM 701 N PRO A 45 -15.527 6.299 6.948 1.00 0.62 N ATOM 702 CA PRO A 45 -16.376 5.104 6.886 1.00 0.65 C ATOM 703 C PRO A 45 -17.169 5.027 5.585 1.00 0.65 C ATOM 704 O PRO A 45 -17.666 3.965 5.211 1.00 0.70 O ATOM 705 CB PRO A 45 -17.319 5.268 8.084 1.00 0.86 C ATOM 706 CG PRO A 45 -16.591 6.180 9.009 1.00 1.32 C ATOM 707 CD PRO A 45 -15.837 7.129 8.126 1.00 0.87 C ATOM 0 HA PRO A 45 -15.790 4.186 6.917 1.00 0.65 H new ATOM 0 HB2 PRO A 45 -18.276 5.692 7.781 1.00 0.86 H new ATOM 0 HB3 PRO A 45 -17.531 4.309 8.557 1.00 0.86 H new ATOM 0 HG2 PRO A 45 -17.284 6.715 9.658 1.00 1.32 H new ATOM 0 HG3 PRO A 45 -15.913 5.623 9.656 1.00 1.32 H new ATOM 0 HD2 PRO A 45 -16.437 7.999 7.861 1.00 0.87 H new ATOM 0 HD3 PRO A 45 -14.933 7.500 8.609 1.00 0.87 H new ATOM 715 N ASP A 46 -17.281 6.162 4.900 1.00 0.67 N ATOM 716 CA ASP A 46 -18.007 6.226 3.638 1.00 0.74 C ATOM 717 C ASP A 46 -17.192 5.588 2.519 1.00 0.69 C ATOM 718 O ASP A 46 -17.744 4.968 1.609 1.00 0.76 O ATOM 719 CB ASP A 46 -18.332 7.679 3.283 1.00 0.89 C ATOM 720 CG ASP A 46 -19.588 8.176 3.971 1.00 1.26 C ATOM 721 OD1 ASP A 46 -19.949 7.616 5.028 1.00 1.77 O ATOM 722 OD2 ASP A 46 -20.212 9.126 3.453 1.00 2.01 O ATOM 0 H ASP A 46 -16.877 7.050 5.199 1.00 0.67 H new ATOM 0 HA ASP A 46 -18.939 5.673 3.752 1.00 0.74 H new ATOM 0 HB2 ASP A 46 -17.492 8.315 3.563 1.00 0.89 H new ATOM 0 HB3 ASP A 46 -18.453 7.768 2.203 1.00 0.89 H new ATOM 727 N GLN A 47 -15.873 5.745 2.595 1.00 0.63 N ATOM 728 CA GLN A 47 -14.976 5.179 1.596 1.00 0.68 C ATOM 729 C GLN A 47 -14.789 3.685 1.833 1.00 0.61 C ATOM 730 O GLN A 47 -14.730 2.899 0.887 1.00 0.65 O ATOM 731 CB GLN A 47 -13.623 5.889 1.635 1.00 0.75 C ATOM 732 CG GLN A 47 -13.723 7.396 1.466 1.00 0.78 C ATOM 733 CD GLN A 47 -12.925 7.904 0.281 1.00 1.21 C ATOM 734 OE1 GLN A 47 -13.350 7.779 -0.868 1.00 1.94 O ATOM 735 NE2 GLN A 47 -11.760 8.480 0.556 1.00 1.56 N ATOM 0 H GLN A 47 -15.403 6.260 3.339 1.00 0.63 H new ATOM 0 HA GLN A 47 -15.421 5.323 0.612 1.00 0.68 H new ATOM 0 HB2 GLN A 47 -13.134 5.670 2.584 1.00 0.75 H new ATOM 0 HB3 GLN A 47 -12.987 5.485 0.848 1.00 0.75 H new ATOM 0 HG2 GLN A 47 -14.769 7.675 1.341 1.00 0.78 H new ATOM 0 HG3 GLN A 47 -13.369 7.884 2.374 1.00 0.78 H new ATOM 0 HE21 GLN A 47 -11.447 8.562 1.523 1.00 1.56 H new ATOM 0 HE22 GLN A 47 -11.178 8.840 -0.200 1.00 1.56 H new ATOM 744 N VAL A 48 -14.701 3.303 3.103 1.00 0.57 N ATOM 745 CA VAL A 48 -14.529 1.904 3.470 1.00 0.57 C ATOM 746 C VAL A 48 -15.739 1.083 3.040 1.00 0.55 C ATOM 747 O VAL A 48 -15.599 -0.026 2.526 1.00 0.51 O ATOM 748 CB VAL A 48 -14.323 1.737 4.988 1.00 0.61 C ATOM 749 CG1 VAL A 48 -13.860 0.325 5.312 1.00 0.88 C ATOM 750 CG2 VAL A 48 -13.329 2.763 5.512 1.00 0.75 C ATOM 0 H VAL A 48 -14.746 3.944 3.895 1.00 0.57 H new ATOM 0 HA VAL A 48 -13.638 1.545 2.954 1.00 0.57 H new ATOM 0 HB VAL A 48 -15.279 1.906 5.484 1.00 0.61 H new ATOM 0 HG11 VAL A 48 -13.720 0.226 6.388 1.00 0.88 H new ATOM 0 HG12 VAL A 48 -14.611 -0.390 4.977 1.00 0.88 H new ATOM 0 HG13 VAL A 48 -12.917 0.126 4.803 1.00 0.88 H new ATOM 0 HG21 VAL A 48 -13.198 2.628 6.586 1.00 0.75 H new ATOM 0 HG22 VAL A 48 -12.371 2.630 5.010 1.00 0.75 H new ATOM 0 HG23 VAL A 48 -13.705 3.767 5.316 1.00 0.75 H new ATOM 760 N GLU A 49 -16.928 1.640 3.255 1.00 0.60 N ATOM 761 CA GLU A 49 -18.167 0.966 2.884 1.00 0.63 C ATOM 762 C GLU A 49 -18.209 0.711 1.382 1.00 0.57 C ATOM 763 O GLU A 49 -18.634 -0.352 0.931 1.00 0.57 O ATOM 764 CB GLU A 49 -19.378 1.805 3.305 1.00 0.73 C ATOM 765 CG GLU A 49 -20.695 1.050 3.238 1.00 0.87 C ATOM 766 CD GLU A 49 -21.526 1.434 2.029 1.00 1.55 C ATOM 767 OE1 GLU A 49 -21.340 0.815 0.960 1.00 2.44 O ATOM 768 OE2 GLU A 49 -22.364 2.352 2.152 1.00 1.73 O ATOM 0 H GLU A 49 -17.059 2.556 3.684 1.00 0.60 H new ATOM 0 HA GLU A 49 -18.203 0.008 3.403 1.00 0.63 H new ATOM 0 HB2 GLU A 49 -19.225 2.162 4.323 1.00 0.73 H new ATOM 0 HB3 GLU A 49 -19.440 2.685 2.664 1.00 0.73 H new ATOM 0 HG2 GLU A 49 -20.495 -0.021 3.211 1.00 0.87 H new ATOM 0 HG3 GLU A 49 -21.268 1.245 4.145 1.00 0.87 H new ATOM 775 N GLN A 50 -17.762 1.701 0.613 1.00 0.56 N ATOM 776 CA GLN A 50 -17.741 1.595 -0.841 1.00 0.55 C ATOM 777 C GLN A 50 -16.869 0.425 -1.288 1.00 0.48 C ATOM 778 O GLN A 50 -17.241 -0.332 -2.185 1.00 0.56 O ATOM 779 CB GLN A 50 -17.224 2.897 -1.456 1.00 0.59 C ATOM 780 CG GLN A 50 -17.453 2.995 -2.956 1.00 0.91 C ATOM 781 CD GLN A 50 -17.313 4.413 -3.476 1.00 1.33 C ATOM 782 OE1 GLN A 50 -18.295 5.039 -3.877 1.00 2.12 O ATOM 783 NE2 GLN A 50 -16.089 4.928 -3.471 1.00 1.46 N ATOM 0 H GLN A 50 -17.409 2.587 0.975 1.00 0.56 H new ATOM 0 HA GLN A 50 -18.760 1.416 -1.185 1.00 0.55 H new ATOM 0 HB2 GLN A 50 -17.713 3.739 -0.967 1.00 0.59 H new ATOM 0 HB3 GLN A 50 -16.157 2.986 -1.253 1.00 0.59 H new ATOM 0 HG2 GLN A 50 -16.741 2.351 -3.471 1.00 0.91 H new ATOM 0 HG3 GLN A 50 -18.449 2.622 -3.193 1.00 0.91 H new ATOM 0 HE21 GLN A 50 -15.304 4.374 -3.130 1.00 1.46 H new ATOM 0 HE22 GLN A 50 -15.934 5.878 -3.808 1.00 1.46 H new ATOM 792 N ILE A 51 -15.708 0.286 -0.656 1.00 0.40 N ATOM 793 CA ILE A 51 -14.779 -0.789 -0.983 1.00 0.38 C ATOM 794 C ILE A 51 -15.393 -2.156 -0.698 1.00 0.41 C ATOM 795 O ILE A 51 -15.362 -3.049 -1.544 1.00 0.47 O ATOM 796 CB ILE A 51 -13.462 -0.648 -0.190 1.00 0.35 C ATOM 797 CG1 ILE A 51 -12.792 0.689 -0.508 1.00 0.39 C ATOM 798 CG2 ILE A 51 -12.522 -1.805 -0.500 1.00 0.38 C ATOM 799 CD1 ILE A 51 -11.953 1.231 0.628 1.00 0.42 C ATOM 0 H ILE A 51 -15.388 0.906 0.088 1.00 0.40 H new ATOM 0 HA ILE A 51 -14.564 -0.711 -2.049 1.00 0.38 H new ATOM 0 HB ILE A 51 -13.695 -0.675 0.874 1.00 0.35 H new ATOM 0 HG12 ILE A 51 -12.162 0.570 -1.389 1.00 0.39 H new ATOM 0 HG13 ILE A 51 -13.560 1.419 -0.762 1.00 0.39 H new ATOM 0 HG21 ILE A 51 -11.600 -1.687 0.069 1.00 0.38 H new ATOM 0 HG22 ILE A 51 -13.000 -2.745 -0.225 1.00 0.38 H new ATOM 0 HG23 ILE A 51 -12.293 -1.812 -1.566 1.00 0.38 H new ATOM 0 HD11 ILE A 51 -11.509 2.181 0.331 1.00 0.42 H new ATOM 0 HD12 ILE A 51 -12.582 1.383 1.505 1.00 0.42 H new ATOM 0 HD13 ILE A 51 -11.162 0.520 0.868 1.00 0.42 H new ATOM 811 N SER A 52 -15.948 -2.311 0.501 1.00 0.43 N ATOM 812 CA SER A 52 -16.570 -3.567 0.906 1.00 0.50 C ATOM 813 C SER A 52 -17.620 -4.014 -0.107 1.00 0.52 C ATOM 814 O SER A 52 -17.754 -5.205 -0.392 1.00 0.59 O ATOM 815 CB SER A 52 -17.212 -3.417 2.287 1.00 0.57 C ATOM 816 OG SER A 52 -17.645 -4.671 2.787 1.00 1.42 O ATOM 0 H SER A 52 -15.979 -1.579 1.211 1.00 0.43 H new ATOM 0 HA SER A 52 -15.791 -4.328 0.951 1.00 0.50 H new ATOM 0 HB2 SER A 52 -16.495 -2.974 2.979 1.00 0.57 H new ATOM 0 HB3 SER A 52 -18.059 -2.734 2.225 1.00 0.57 H new ATOM 0 HG SER A 52 -18.050 -4.549 3.671 1.00 1.42 H new ATOM 822 N SER A 53 -18.363 -3.053 -0.646 1.00 0.54 N ATOM 823 CA SER A 53 -19.405 -3.343 -1.625 1.00 0.60 C ATOM 824 C SER A 53 -18.831 -4.052 -2.849 1.00 0.63 C ATOM 825 O SER A 53 -19.239 -5.167 -3.179 1.00 0.70 O ATOM 826 CB SER A 53 -20.103 -2.051 -2.054 1.00 0.68 C ATOM 827 OG SER A 53 -21.448 -2.024 -1.610 1.00 0.93 O ATOM 0 H SER A 53 -18.262 -2.063 -0.421 1.00 0.54 H new ATOM 0 HA SER A 53 -20.131 -4.006 -1.154 1.00 0.60 H new ATOM 0 HB2 SER A 53 -19.566 -1.193 -1.649 1.00 0.68 H new ATOM 0 HB3 SER A 53 -20.074 -1.962 -3.140 1.00 0.68 H new ATOM 0 HG SER A 53 -21.870 -1.187 -1.896 1.00 0.93 H new ATOM 833 N GLN A 54 -17.886 -3.399 -3.517 1.00 0.67 N ATOM 834 CA GLN A 54 -17.258 -3.963 -4.708 1.00 0.80 C ATOM 835 C GLN A 54 -16.546 -5.274 -4.388 1.00 0.81 C ATOM 836 O GLN A 54 -16.458 -6.165 -5.232 1.00 0.97 O ATOM 837 CB GLN A 54 -16.268 -2.964 -5.309 1.00 0.94 C ATOM 838 CG GLN A 54 -16.873 -1.596 -5.581 1.00 1.35 C ATOM 839 CD GLN A 54 -17.365 -1.450 -7.008 1.00 1.75 C ATOM 840 OE1 GLN A 54 -16.791 -0.704 -7.802 1.00 2.48 O ATOM 841 NE2 GLN A 54 -18.435 -2.163 -7.342 1.00 2.07 N ATOM 0 H GLN A 54 -17.537 -2.477 -3.254 1.00 0.67 H new ATOM 0 HA GLN A 54 -18.043 -4.170 -5.435 1.00 0.80 H new ATOM 0 HB2 GLN A 54 -15.423 -2.850 -4.630 1.00 0.94 H new ATOM 0 HB3 GLN A 54 -15.876 -3.370 -6.241 1.00 0.94 H new ATOM 0 HG2 GLN A 54 -17.703 -1.427 -4.895 1.00 1.35 H new ATOM 0 HG3 GLN A 54 -16.129 -0.826 -5.376 1.00 1.35 H new ATOM 0 HE21 GLN A 54 -18.880 -2.769 -6.652 1.00 2.07 H new ATOM 0 HE22 GLN A 54 -18.812 -2.105 -8.288 1.00 2.07 H new ATOM 850 N LYS A 55 -16.040 -5.383 -3.163 1.00 0.68 N ATOM 851 CA LYS A 55 -15.335 -6.584 -2.728 1.00 0.73 C ATOM 852 C LYS A 55 -16.241 -7.808 -2.810 1.00 0.86 C ATOM 853 O LYS A 55 -15.811 -8.886 -3.220 1.00 1.12 O ATOM 854 CB LYS A 55 -14.827 -6.408 -1.296 1.00 0.65 C ATOM 855 CG LYS A 55 -13.808 -7.456 -0.877 1.00 0.74 C ATOM 856 CD LYS A 55 -14.283 -8.249 0.330 1.00 0.76 C ATOM 857 CE LYS A 55 -14.248 -7.413 1.600 1.00 1.36 C ATOM 858 NZ LYS A 55 -15.258 -7.868 2.595 1.00 1.77 N ATOM 0 H LYS A 55 -16.105 -4.653 -2.453 1.00 0.68 H new ATOM 0 HA LYS A 55 -14.486 -6.739 -3.394 1.00 0.73 H new ATOM 0 HB2 LYS A 55 -14.380 -5.419 -1.197 1.00 0.65 H new ATOM 0 HB3 LYS A 55 -15.675 -6.444 -0.612 1.00 0.65 H new ATOM 0 HG2 LYS A 55 -13.621 -8.135 -1.709 1.00 0.74 H new ATOM 0 HG3 LYS A 55 -12.861 -6.970 -0.644 1.00 0.74 H new ATOM 0 HD2 LYS A 55 -15.299 -8.604 0.156 1.00 0.76 H new ATOM 0 HD3 LYS A 55 -13.655 -9.131 0.457 1.00 0.76 H new ATOM 0 HE2 LYS A 55 -13.253 -7.467 2.042 1.00 1.36 H new ATOM 0 HE3 LYS A 55 -14.430 -6.367 1.351 1.00 1.36 H new ATOM 0 HZ1 LYS A 55 -15.189 -7.283 3.452 1.00 1.77 H new ATOM 0 HZ2 LYS A 55 -16.211 -7.777 2.189 1.00 1.77 H new ATOM 0 HZ3 LYS A 55 -15.080 -8.863 2.840 1.00 1.77 H new ATOM 872 N GLN A 56 -17.499 -7.631 -2.417 1.00 0.79 N ATOM 873 CA GLN A 56 -18.472 -8.719 -2.439 1.00 0.97 C ATOM 874 C GLN A 56 -18.668 -9.258 -3.852 1.00 1.12 C ATOM 875 O GLN A 56 -19.028 -10.421 -4.036 1.00 1.37 O ATOM 876 CB GLN A 56 -19.812 -8.241 -1.876 1.00 0.96 C ATOM 877 CG GLN A 56 -20.731 -9.374 -1.451 1.00 1.58 C ATOM 878 CD GLN A 56 -22.196 -8.986 -1.491 1.00 2.14 C ATOM 879 OE1 GLN A 56 -22.874 -8.966 -0.464 1.00 2.41 O ATOM 880 NE2 GLN A 56 -22.694 -8.674 -2.682 1.00 3.02 N ATOM 0 H GLN A 56 -17.869 -6.743 -2.079 1.00 0.79 H new ATOM 0 HA GLN A 56 -18.085 -9.526 -1.816 1.00 0.97 H new ATOM 0 HB2 GLN A 56 -19.627 -7.594 -1.019 1.00 0.96 H new ATOM 0 HB3 GLN A 56 -20.318 -7.636 -2.629 1.00 0.96 H new ATOM 0 HG2 GLN A 56 -20.569 -10.232 -2.103 1.00 1.58 H new ATOM 0 HG3 GLN A 56 -20.470 -9.688 -0.440 1.00 1.58 H new ATOM 0 HE21 GLN A 56 -22.097 -8.704 -3.508 1.00 3.02 H new ATOM 0 HE22 GLN A 56 -23.674 -8.405 -2.770 1.00 3.02 H new ATOM 944 N SER A 60 -11.102 -7.568 -4.861 1.00 0.87 N ATOM 945 CA SER A 60 -10.176 -7.470 -3.739 1.00 0.54 C ATOM 946 C SER A 60 -10.293 -6.112 -3.054 1.00 0.42 C ATOM 947 O SER A 60 -10.119 -5.070 -3.687 1.00 0.40 O ATOM 948 CB SER A 60 -8.739 -7.690 -4.217 1.00 0.77 C ATOM 949 OG SER A 60 -8.677 -7.745 -5.631 1.00 1.51 O ATOM 0 HA SER A 60 -10.435 -8.245 -3.017 1.00 0.54 H new ATOM 0 HB2 SER A 60 -8.103 -6.883 -3.853 1.00 0.77 H new ATOM 0 HB3 SER A 60 -8.350 -8.617 -3.796 1.00 0.77 H new ATOM 0 HG SER A 60 -9.573 -7.912 -5.991 1.00 1.51 H new ATOM 955 N ALA A 61 -10.594 -6.131 -1.759 1.00 0.38 N ATOM 956 CA ALA A 61 -10.735 -4.902 -0.988 1.00 0.33 C ATOM 957 C ALA A 61 -9.433 -4.108 -0.973 1.00 0.29 C ATOM 958 O ALA A 61 -9.447 -2.879 -1.011 1.00 0.27 O ATOM 959 CB ALA A 61 -11.176 -5.219 0.432 1.00 0.39 C ATOM 0 H ALA A 61 -10.745 -6.985 -1.222 1.00 0.38 H new ATOM 0 HA ALA A 61 -11.498 -4.289 -1.467 1.00 0.33 H new ATOM 0 HB1 ALA A 61 -11.277 -4.292 0.997 1.00 0.39 H new ATOM 0 HB2 ALA A 61 -12.135 -5.736 0.408 1.00 0.39 H new ATOM 0 HB3 ALA A 61 -10.432 -5.856 0.910 1.00 0.39 H new ATOM 965 N SER A 62 -8.312 -4.818 -0.912 1.00 0.33 N ATOM 966 CA SER A 62 -7.000 -4.181 -0.893 1.00 0.34 C ATOM 967 C SER A 62 -6.732 -3.456 -2.207 1.00 0.31 C ATOM 968 O SER A 62 -6.180 -2.356 -2.219 1.00 0.31 O ATOM 969 CB SER A 62 -5.908 -5.219 -0.637 1.00 0.42 C ATOM 970 OG SER A 62 -6.135 -5.910 0.580 1.00 0.66 O ATOM 0 H SER A 62 -8.285 -5.837 -0.875 1.00 0.33 H new ATOM 0 HA SER A 62 -6.990 -3.450 -0.085 1.00 0.34 H new ATOM 0 HB2 SER A 62 -5.878 -5.930 -1.462 1.00 0.42 H new ATOM 0 HB3 SER A 62 -4.936 -4.728 -0.604 1.00 0.42 H new ATOM 0 HG SER A 62 -5.424 -6.569 0.719 1.00 0.66 H new ATOM 976 N ASN A 63 -7.125 -4.082 -3.312 1.00 0.32 N ATOM 977 CA ASN A 63 -6.930 -3.495 -4.634 1.00 0.32 C ATOM 978 C ASN A 63 -7.665 -2.165 -4.744 1.00 0.31 C ATOM 979 O ASN A 63 -7.081 -1.150 -5.125 1.00 0.33 O ATOM 980 CB ASN A 63 -7.421 -4.454 -5.721 1.00 0.35 C ATOM 981 CG ASN A 63 -7.377 -3.833 -7.104 1.00 0.92 C ATOM 982 OD1 ASN A 63 -8.397 -3.738 -7.787 1.00 1.40 O ATOM 983 ND2 ASN A 63 -6.191 -3.408 -7.524 1.00 1.79 N ATOM 0 H ASN A 63 -7.580 -4.995 -3.319 1.00 0.32 H new ATOM 0 HA ASN A 63 -5.864 -3.318 -4.774 1.00 0.32 H new ATOM 0 HB2 ASN A 63 -6.808 -5.355 -5.711 1.00 0.35 H new ATOM 0 HB3 ASN A 63 -8.442 -4.761 -5.496 1.00 0.35 H new ATOM 0 HD21 ASN A 63 -6.099 -2.983 -8.446 1.00 1.79 H new ATOM 0 HD22 ASN A 63 -5.372 -3.507 -6.924 1.00 1.79 H new ATOM 990 N GLU A 64 -8.951 -2.176 -4.408 1.00 0.31 N ATOM 991 CA GLU A 64 -9.768 -0.970 -4.464 1.00 0.33 C ATOM 992 C GLU A 64 -9.279 0.060 -3.451 1.00 0.31 C ATOM 993 O GLU A 64 -9.293 1.262 -3.719 1.00 0.34 O ATOM 994 CB GLU A 64 -11.236 -1.311 -4.201 1.00 0.37 C ATOM 995 CG GLU A 64 -12.211 -0.357 -4.869 1.00 0.87 C ATOM 996 CD GLU A 64 -12.241 -0.514 -6.376 1.00 1.10 C ATOM 997 OE1 GLU A 64 -12.117 -1.661 -6.856 1.00 1.72 O ATOM 998 OE2 GLU A 64 -12.388 0.509 -7.078 1.00 1.66 O ATOM 0 H GLU A 64 -9.450 -3.008 -4.094 1.00 0.31 H new ATOM 0 HA GLU A 64 -9.678 -0.542 -5.462 1.00 0.33 H new ATOM 0 HB2 GLU A 64 -11.434 -2.324 -4.552 1.00 0.37 H new ATOM 0 HB3 GLU A 64 -11.415 -1.306 -3.126 1.00 0.37 H new ATOM 0 HG2 GLU A 64 -13.211 -0.527 -4.470 1.00 0.87 H new ATOM 0 HG3 GLU A 64 -11.938 0.669 -4.620 1.00 0.87 H new ATOM 1005 N PHE A 65 -8.855 -0.421 -2.288 1.00 0.29 N ATOM 1006 CA PHE A 65 -8.355 0.452 -1.233 1.00 0.29 C ATOM 1007 C PHE A 65 -7.174 1.279 -1.733 1.00 0.30 C ATOM 1008 O PHE A 65 -7.114 2.488 -1.515 1.00 0.33 O ATOM 1009 CB PHE A 65 -7.939 -0.371 -0.009 1.00 0.30 C ATOM 1010 CG PHE A 65 -7.065 0.380 0.956 1.00 0.31 C ATOM 1011 CD1 PHE A 65 -7.573 1.443 1.687 1.00 0.41 C ATOM 1012 CD2 PHE A 65 -5.738 0.023 1.135 1.00 0.35 C ATOM 1013 CE1 PHE A 65 -6.774 2.135 2.577 1.00 0.50 C ATOM 1014 CE2 PHE A 65 -4.934 0.710 2.024 1.00 0.42 C ATOM 1015 CZ PHE A 65 -5.445 1.768 2.738 1.00 0.48 C ATOM 0 H PHE A 65 -8.848 -1.413 -2.052 1.00 0.29 H new ATOM 0 HA PHE A 65 -9.158 1.131 -0.944 1.00 0.29 H new ATOM 0 HB2 PHE A 65 -8.835 -0.708 0.513 1.00 0.30 H new ATOM 0 HB3 PHE A 65 -7.411 -1.263 -0.345 1.00 0.30 H new ATOM 0 HD1 PHE A 65 -8.605 1.734 1.559 1.00 0.41 H new ATOM 0 HD2 PHE A 65 -5.327 -0.802 0.573 1.00 0.35 H new ATOM 0 HE1 PHE A 65 -7.182 2.958 3.145 1.00 0.50 H new ATOM 0 HE2 PHE A 65 -3.904 0.416 2.158 1.00 0.42 H new ATOM 0 HZ PHE A 65 -4.813 2.313 3.423 1.00 0.48 H new ATOM 1025 N LEU A 66 -6.238 0.614 -2.403 1.00 0.32 N ATOM 1026 CA LEU A 66 -5.057 1.288 -2.935 1.00 0.35 C ATOM 1027 C LEU A 66 -5.449 2.327 -3.979 1.00 0.37 C ATOM 1028 O LEU A 66 -4.776 3.345 -4.141 1.00 0.42 O ATOM 1029 CB LEU A 66 -4.095 0.265 -3.552 1.00 0.39 C ATOM 1030 CG LEU A 66 -2.803 0.024 -2.767 1.00 0.49 C ATOM 1031 CD1 LEU A 66 -1.950 1.282 -2.732 1.00 0.65 C ATOM 1032 CD2 LEU A 66 -3.114 -0.451 -1.354 1.00 0.61 C ATOM 0 H LEU A 66 -6.273 -0.388 -2.590 1.00 0.32 H new ATOM 0 HA LEU A 66 -4.557 1.797 -2.111 1.00 0.35 H new ATOM 0 HB2 LEU A 66 -4.619 -0.685 -3.657 1.00 0.39 H new ATOM 0 HB3 LEU A 66 -3.833 0.597 -4.557 1.00 0.39 H new ATOM 0 HG LEU A 66 -2.238 -0.757 -3.275 1.00 0.49 H new ATOM 0 HD11 LEU A 66 -1.037 1.087 -2.169 1.00 0.65 H new ATOM 0 HD12 LEU A 66 -1.693 1.576 -3.750 1.00 0.65 H new ATOM 0 HD13 LEU A 66 -2.507 2.086 -2.252 1.00 0.65 H new ATOM 0 HD21 LEU A 66 -2.183 -0.617 -0.813 1.00 0.61 H new ATOM 0 HD22 LEU A 66 -3.704 0.306 -0.837 1.00 0.61 H new ATOM 0 HD23 LEU A 66 -3.678 -1.383 -1.399 1.00 0.61 H new ATOM 1044 N ASN A 67 -6.544 2.062 -4.686 1.00 0.37 N ATOM 1045 CA ASN A 67 -7.031 2.976 -5.715 1.00 0.42 C ATOM 1046 C ASN A 67 -7.419 4.321 -5.110 1.00 0.41 C ATOM 1047 O ASN A 67 -6.814 5.349 -5.416 1.00 0.66 O ATOM 1048 CB ASN A 67 -8.232 2.364 -6.439 1.00 0.47 C ATOM 1049 CG ASN A 67 -8.469 2.991 -7.799 1.00 0.84 C ATOM 1050 OD1 ASN A 67 -8.841 4.160 -7.901 1.00 1.10 O ATOM 1051 ND2 ASN A 67 -8.254 2.212 -8.853 1.00 1.48 N ATOM 0 H ASN A 67 -7.111 1.222 -4.565 1.00 0.37 H new ATOM 0 HA ASN A 67 -6.226 3.140 -6.432 1.00 0.42 H new ATOM 0 HB2 ASN A 67 -8.073 1.292 -6.559 1.00 0.47 H new ATOM 0 HB3 ASN A 67 -9.124 2.487 -5.825 1.00 0.47 H new ATOM 0 HD21 ASN A 67 -8.397 2.577 -9.795 1.00 1.48 H new ATOM 0 HD22 ASN A 67 -7.946 1.249 -8.721 1.00 1.48 H new ATOM 1058 N ILE A 68 -8.433 4.306 -4.248 1.00 0.33 N ATOM 1059 CA ILE A 68 -8.909 5.523 -3.600 1.00 0.35 C ATOM 1060 C ILE A 68 -7.805 6.182 -2.778 1.00 0.35 C ATOM 1061 O ILE A 68 -7.676 7.407 -2.763 1.00 0.41 O ATOM 1062 CB ILE A 68 -10.115 5.238 -2.684 1.00 0.40 C ATOM 1063 CG1 ILE A 68 -11.177 4.432 -3.435 1.00 0.43 C ATOM 1064 CG2 ILE A 68 -10.704 6.540 -2.160 1.00 0.46 C ATOM 1065 CD1 ILE A 68 -11.938 3.465 -2.556 1.00 0.52 C ATOM 0 H ILE A 68 -8.941 3.462 -3.982 1.00 0.33 H new ATOM 0 HA ILE A 68 -9.218 6.201 -4.395 1.00 0.35 H new ATOM 0 HB ILE A 68 -9.772 4.648 -1.834 1.00 0.40 H new ATOM 0 HG12 ILE A 68 -11.883 5.121 -3.899 1.00 0.43 H new ATOM 0 HG13 ILE A 68 -10.697 3.877 -4.241 1.00 0.43 H new ATOM 0 HG21 ILE A 68 -11.555 6.321 -1.515 1.00 0.46 H new ATOM 0 HG22 ILE A 68 -9.946 7.079 -1.591 1.00 0.46 H new ATOM 0 HG23 ILE A 68 -11.033 7.154 -2.998 1.00 0.46 H new ATOM 0 HD11 ILE A 68 -12.673 2.929 -3.156 1.00 0.52 H new ATOM 0 HD12 ILE A 68 -11.243 2.752 -2.112 1.00 0.52 H new ATOM 0 HD13 ILE A 68 -12.447 4.016 -1.765 1.00 0.52 H new ATOM 1077 N TRP A 69 -7.011 5.363 -2.096 1.00 0.35 N ATOM 1078 CA TRP A 69 -5.918 5.867 -1.271 1.00 0.38 C ATOM 1079 C TRP A 69 -4.789 6.404 -2.143 1.00 0.45 C ATOM 1080 O TRP A 69 -3.943 7.170 -1.681 1.00 0.62 O ATOM 1081 CB TRP A 69 -5.392 4.759 -0.355 1.00 0.42 C ATOM 1082 CG TRP A 69 -4.359 5.228 0.625 1.00 0.43 C ATOM 1083 CD1 TRP A 69 -4.439 6.319 1.444 1.00 0.45 C ATOM 1084 CD2 TRP A 69 -3.090 4.621 0.887 1.00 0.48 C ATOM 1085 NE1 TRP A 69 -3.296 6.425 2.199 1.00 0.48 N ATOM 1086 CE2 TRP A 69 -2.452 5.394 1.876 1.00 0.50 C ATOM 1087 CE3 TRP A 69 -2.429 3.496 0.382 1.00 0.55 C ATOM 1088 CZ2 TRP A 69 -1.189 5.078 2.368 1.00 0.57 C ATOM 1089 CZ3 TRP A 69 -1.175 3.184 0.872 1.00 0.62 C ATOM 1090 CH2 TRP A 69 -0.566 3.973 1.857 1.00 0.63 C ATOM 0 H TRP A 69 -7.104 4.347 -2.098 1.00 0.35 H new ATOM 0 HA TRP A 69 -6.300 6.683 -0.657 1.00 0.38 H new ATOM 0 HB2 TRP A 69 -6.228 4.324 0.192 1.00 0.42 H new ATOM 0 HB3 TRP A 69 -4.965 3.965 -0.968 1.00 0.42 H new ATOM 0 HD1 TRP A 69 -5.277 6.998 1.491 1.00 0.45 H new ATOM 0 HE1 TRP A 69 -3.106 7.153 2.888 1.00 0.48 H new ATOM 0 HE3 TRP A 69 -2.891 2.882 -0.377 1.00 0.55 H new ATOM 0 HZ2 TRP A 69 -0.717 5.684 3.127 1.00 0.57 H new ATOM 0 HZ3 TRP A 69 -0.656 2.318 0.489 1.00 0.62 H new ATOM 0 HH2 TRP A 69 0.415 3.703 2.220 1.00 0.63 H new ATOM 1101 N GLY A 70 -4.785 6.001 -3.410 1.00 0.59 N ATOM 1102 CA GLY A 70 -3.760 6.450 -4.332 1.00 0.74 C ATOM 1103 C GLY A 70 -4.285 7.453 -5.339 1.00 0.86 C ATOM 1104 O GLY A 70 -4.172 7.244 -6.547 1.00 1.08 O ATOM 0 H GLY A 70 -5.476 5.369 -3.815 1.00 0.59 H new ATOM 0 HA2 GLY A 70 -2.941 6.899 -3.770 1.00 0.74 H new ATOM 0 HA3 GLY A 70 -3.349 5.590 -4.861 1.00 0.74 H new ATOM 1108 N GLY A 71 -4.861 8.543 -4.841 1.00 0.96 N ATOM 1109 CA GLY A 71 -5.398 9.566 -5.719 1.00 1.16 C ATOM 1110 C GLY A 71 -5.933 10.762 -4.956 1.00 1.26 C ATOM 1111 O GLY A 71 -5.785 11.902 -5.395 1.00 1.54 O ATOM 0 H GLY A 71 -4.965 8.736 -3.845 1.00 0.96 H new ATOM 0 HA2 GLY A 71 -4.619 9.896 -6.406 1.00 1.16 H new ATOM 0 HA3 GLY A 71 -6.197 9.138 -6.325 1.00 1.16 H new ATOM 1115 N GLN A 72 -6.557 10.501 -3.811 1.00 1.15 N ATOM 1116 CA GLN A 72 -7.116 11.566 -2.985 1.00 1.31 C ATOM 1117 C GLN A 72 -6.053 12.146 -2.057 1.00 1.31 C ATOM 1118 O GLN A 72 -6.131 13.307 -1.656 1.00 1.64 O ATOM 1119 CB GLN A 72 -8.295 11.039 -2.164 1.00 1.35 C ATOM 1120 CG GLN A 72 -9.357 10.344 -3.003 1.00 1.21 C ATOM 1121 CD GLN A 72 -10.625 11.165 -3.136 1.00 1.42 C ATOM 1122 OE1 GLN A 72 -11.009 11.561 -4.236 1.00 1.84 O ATOM 1123 NE2 GLN A 72 -11.282 11.425 -2.012 1.00 1.99 N ATOM 0 H GLN A 72 -6.688 9.562 -3.434 1.00 1.15 H new ATOM 0 HA GLN A 72 -7.469 12.358 -3.645 1.00 1.31 H new ATOM 0 HB2 GLN A 72 -7.922 10.342 -1.414 1.00 1.35 H new ATOM 0 HB3 GLN A 72 -8.754 11.869 -1.627 1.00 1.35 H new ATOM 0 HG2 GLN A 72 -8.955 10.140 -3.995 1.00 1.21 H new ATOM 0 HG3 GLN A 72 -9.598 9.381 -2.553 1.00 1.21 H new ATOM 0 HE21 GLN A 72 -10.927 11.076 -1.122 1.00 1.99 H new ATOM 0 HE22 GLN A 72 -12.142 11.973 -2.039 1.00 1.99 H new ATOM 1132 N TYR A 73 -5.059 11.329 -1.720 1.00 1.08 N ATOM 1133 CA TYR A 73 -3.978 11.758 -0.841 1.00 1.16 C ATOM 1134 C TYR A 73 -2.661 11.845 -1.606 1.00 1.24 C ATOM 1135 O TYR A 73 -1.762 12.597 -1.229 1.00 1.49 O ATOM 1136 CB TYR A 73 -3.832 10.792 0.336 1.00 1.13 C ATOM 1137 CG TYR A 73 -5.085 10.666 1.175 1.00 1.13 C ATOM 1138 CD1 TYR A 73 -5.341 11.552 2.212 1.00 1.46 C ATOM 1139 CD2 TYR A 73 -6.009 9.658 0.928 1.00 0.90 C ATOM 1140 CE1 TYR A 73 -6.485 11.439 2.981 1.00 1.53 C ATOM 1141 CE2 TYR A 73 -7.155 9.539 1.691 1.00 0.97 C ATOM 1142 CZ TYR A 73 -7.388 10.431 2.716 1.00 1.27 C ATOM 1143 OH TYR A 73 -8.527 10.315 3.479 1.00 1.38 O ATOM 0 H TYR A 73 -4.981 10.365 -2.043 1.00 1.08 H new ATOM 0 HA TYR A 73 -4.226 12.748 -0.459 1.00 1.16 H new ATOM 0 HB2 TYR A 73 -3.559 9.808 -0.044 1.00 1.13 H new ATOM 0 HB3 TYR A 73 -3.012 11.127 0.971 1.00 1.13 H new ATOM 0 HD1 TYR A 73 -4.636 12.342 2.422 1.00 1.46 H new ATOM 0 HD2 TYR A 73 -5.829 8.956 0.127 1.00 0.90 H new ATOM 0 HE1 TYR A 73 -6.670 12.136 3.785 1.00 1.53 H new ATOM 0 HE2 TYR A 73 -7.865 8.751 1.485 1.00 0.97 H new ATOM 0 HH TYR A 73 -9.164 9.723 3.027 1.00 1.38 H new ATOM 1153 N ASN A 74 -2.559 11.070 -2.682 1.00 1.23 N ATOM 1154 CA ASN A 74 -1.358 11.054 -3.509 1.00 1.34 C ATOM 1155 C ASN A 74 -0.126 10.693 -2.683 1.00 0.95 C ATOM 1156 O ASN A 74 0.909 11.356 -2.765 1.00 1.38 O ATOM 1157 CB ASN A 74 -1.159 12.411 -4.191 1.00 1.91 C ATOM 1158 CG ASN A 74 -1.658 12.417 -5.622 1.00 2.53 C ATOM 1159 OD1 ASN A 74 -0.889 12.642 -6.558 1.00 3.01 O ATOM 1160 ND2 ASN A 74 -2.950 12.169 -5.800 1.00 3.10 N ATOM 0 H ASN A 74 -3.297 10.443 -3.002 1.00 1.23 H new ATOM 0 HA ASN A 74 -1.489 10.290 -4.276 1.00 1.34 H new ATOM 0 HB2 ASN A 74 -1.683 13.180 -3.623 1.00 1.91 H new ATOM 0 HB3 ASN A 74 -0.100 12.670 -4.177 1.00 1.91 H new ATOM 0 HD21 ASN A 74 -3.343 12.160 -6.741 1.00 3.10 H new ATOM 0 HD22 ASN A 74 -3.550 11.988 -4.995 1.00 3.10 H new ATOM 1167 N HIS A 75 -0.246 9.635 -1.887 1.00 0.64 N ATOM 1168 CA HIS A 75 0.858 9.178 -1.052 1.00 0.65 C ATOM 1169 C HIS A 75 1.883 8.422 -1.890 1.00 0.56 C ATOM 1170 O HIS A 75 1.534 7.799 -2.890 1.00 1.01 O ATOM 1171 CB HIS A 75 0.337 8.281 0.071 1.00 1.06 C ATOM 1172 CG HIS A 75 -0.082 9.033 1.295 1.00 1.69 C ATOM 1173 ND1 HIS A 75 -1.371 9.012 1.788 1.00 2.23 N ATOM 1174 CD2 HIS A 75 0.625 9.832 2.131 1.00 2.43 C ATOM 1175 CE1 HIS A 75 -1.438 9.764 2.872 1.00 2.72 C ATOM 1176 NE2 HIS A 75 -0.242 10.273 3.102 1.00 2.80 N ATOM 0 H HIS A 75 -1.097 9.079 -1.803 1.00 0.64 H new ATOM 0 HA HIS A 75 1.341 10.050 -0.612 1.00 0.65 H new ATOM 0 HB2 HIS A 75 -0.511 7.705 -0.299 1.00 1.06 H new ATOM 0 HB3 HIS A 75 1.113 7.566 0.343 1.00 1.06 H new ATOM 0 HD1 HIS A 75 -2.150 8.496 1.379 1.00 2.23 H new ATOM 0 HD2 HIS A 75 1.674 10.076 2.049 1.00 2.43 H new ATOM 0 HE1 HIS A 75 -2.322 9.934 3.469 1.00 2.72 H new ATOM 1185 N THR A 76 3.145 8.476 -1.476 1.00 0.64 N ATOM 1186 CA THR A 76 4.211 7.795 -2.202 1.00 0.64 C ATOM 1187 C THR A 76 4.374 6.358 -1.722 1.00 0.51 C ATOM 1188 O THR A 76 3.766 5.950 -0.733 1.00 0.43 O ATOM 1189 CB THR A 76 5.556 8.530 -2.047 1.00 0.89 C ATOM 1190 OG1 THR A 76 6.025 8.415 -0.698 1.00 1.17 O ATOM 1191 CG2 THR A 76 5.416 9.998 -2.417 1.00 1.07 C ATOM 0 H THR A 76 3.453 8.982 -0.646 1.00 0.64 H new ATOM 0 HA THR A 76 3.924 7.794 -3.254 1.00 0.64 H new ATOM 0 HB THR A 76 6.277 8.069 -2.722 1.00 0.89 H new ATOM 0 HG1 THR A 76 6.881 8.883 -0.608 1.00 1.17 H new ATOM 0 HG21 THR A 76 6.378 10.496 -2.300 1.00 1.07 H new ATOM 0 HG22 THR A 76 5.088 10.082 -3.453 1.00 1.07 H new ATOM 0 HG23 THR A 76 4.682 10.469 -1.764 1.00 1.07 H new ATOM 1199 N VAL A 77 5.200 5.594 -2.431 1.00 0.53 N ATOM 1200 CA VAL A 77 5.445 4.200 -2.080 1.00 0.49 C ATOM 1201 C VAL A 77 6.098 4.086 -0.708 1.00 0.40 C ATOM 1202 O VAL A 77 6.045 3.033 -0.072 1.00 0.39 O ATOM 1203 CB VAL A 77 6.339 3.504 -3.125 1.00 0.61 C ATOM 1204 CG1 VAL A 77 5.582 3.305 -4.429 1.00 1.22 C ATOM 1205 CG2 VAL A 77 7.613 4.302 -3.356 1.00 1.25 C ATOM 0 H VAL A 77 5.711 5.918 -3.252 1.00 0.53 H new ATOM 0 HA VAL A 77 4.475 3.704 -2.059 1.00 0.49 H new ATOM 0 HB VAL A 77 6.618 2.523 -2.741 1.00 0.61 H new ATOM 0 HG11 VAL A 77 6.230 2.812 -5.154 1.00 1.22 H new ATOM 0 HG12 VAL A 77 4.703 2.686 -4.249 1.00 1.22 H new ATOM 0 HG13 VAL A 77 5.270 4.273 -4.820 1.00 1.22 H new ATOM 0 HG21 VAL A 77 8.231 3.795 -4.097 1.00 1.25 H new ATOM 0 HG22 VAL A 77 7.358 5.298 -3.717 1.00 1.25 H new ATOM 0 HG23 VAL A 77 8.165 4.386 -2.420 1.00 1.25 H new ATOM 1215 N GLN A 78 6.714 5.174 -0.257 1.00 0.42 N ATOM 1216 CA GLN A 78 7.375 5.192 1.043 1.00 0.42 C ATOM 1217 C GLN A 78 6.371 4.929 2.161 1.00 0.37 C ATOM 1218 O GLN A 78 6.560 4.027 2.976 1.00 0.35 O ATOM 1219 CB GLN A 78 8.070 6.537 1.270 1.00 0.54 C ATOM 1220 CG GLN A 78 9.494 6.404 1.785 1.00 1.05 C ATOM 1221 CD GLN A 78 10.080 7.730 2.231 1.00 1.49 C ATOM 1222 OE1 GLN A 78 9.391 8.560 2.824 1.00 2.24 O ATOM 1223 NE2 GLN A 78 11.361 7.935 1.947 1.00 1.87 N ATOM 0 H GLN A 78 6.769 6.053 -0.771 1.00 0.42 H new ATOM 0 HA GLN A 78 8.125 4.401 1.055 1.00 0.42 H new ATOM 0 HB2 GLN A 78 8.081 7.094 0.333 1.00 0.54 H new ATOM 0 HB3 GLN A 78 7.488 7.122 1.982 1.00 0.54 H new ATOM 0 HG2 GLN A 78 9.510 5.705 2.621 1.00 1.05 H new ATOM 0 HG3 GLN A 78 10.121 5.979 1.002 1.00 1.05 H new ATOM 0 HE21 GLN A 78 11.895 7.219 1.454 1.00 1.87 H new ATOM 0 HE22 GLN A 78 11.811 8.808 2.222 1.00 1.87 H new ATOM 1232 N THR A 79 5.308 5.727 2.195 1.00 0.42 N ATOM 1233 CA THR A 79 4.270 5.577 3.208 1.00 0.45 C ATOM 1234 C THR A 79 3.704 4.161 3.205 1.00 0.39 C ATOM 1235 O THR A 79 3.358 3.618 4.256 1.00 0.40 O ATOM 1236 CB THR A 79 3.120 6.578 2.988 1.00 0.56 C ATOM 1237 OG1 THR A 79 3.648 7.862 2.631 1.00 0.65 O ATOM 1238 CG2 THR A 79 2.268 6.708 4.242 1.00 0.71 C ATOM 0 H THR A 79 5.143 6.484 1.532 1.00 0.42 H new ATOM 0 HA THR A 79 4.736 5.779 4.172 1.00 0.45 H new ATOM 0 HB THR A 79 2.494 6.204 2.178 1.00 0.56 H new ATOM 0 HG1 THR A 79 2.973 8.552 2.800 1.00 0.65 H new ATOM 0 HG21 THR A 79 1.463 7.420 4.062 1.00 0.71 H new ATOM 0 HG22 THR A 79 1.844 5.737 4.496 1.00 0.71 H new ATOM 0 HG23 THR A 79 2.887 7.061 5.067 1.00 0.71 H new ATOM 1246 N LEU A 80 3.613 3.569 2.018 1.00 0.35 N ATOM 1247 CA LEU A 80 3.093 2.212 1.876 1.00 0.34 C ATOM 1248 C LEU A 80 3.959 1.219 2.644 1.00 0.32 C ATOM 1249 O LEU A 80 3.458 0.240 3.194 1.00 0.34 O ATOM 1250 CB LEU A 80 3.026 1.820 0.397 1.00 0.37 C ATOM 1251 CG LEU A 80 2.577 0.382 0.123 1.00 0.42 C ATOM 1252 CD1 LEU A 80 1.131 0.180 0.551 1.00 0.47 C ATOM 1253 CD2 LEU A 80 2.749 0.045 -1.351 1.00 0.50 C ATOM 0 H LEU A 80 3.892 4.007 1.140 1.00 0.35 H new ATOM 0 HA LEU A 80 2.086 2.187 2.293 1.00 0.34 H new ATOM 0 HB2 LEU A 80 2.343 2.500 -0.112 1.00 0.37 H new ATOM 0 HB3 LEU A 80 4.011 1.967 -0.046 1.00 0.37 H new ATOM 0 HG LEU A 80 3.203 -0.291 0.708 1.00 0.42 H new ATOM 0 HD11 LEU A 80 0.832 -0.848 0.348 1.00 0.47 H new ATOM 0 HD12 LEU A 80 1.036 0.381 1.618 1.00 0.47 H new ATOM 0 HD13 LEU A 80 0.488 0.862 -0.006 1.00 0.47 H new ATOM 0 HD21 LEU A 80 2.426 -0.980 -1.530 1.00 0.50 H new ATOM 0 HD22 LEU A 80 2.147 0.726 -1.953 1.00 0.50 H new ATOM 0 HD23 LEU A 80 3.798 0.148 -1.628 1.00 0.50 H new ATOM 1265 N PHE A 81 5.263 1.474 2.668 1.00 0.33 N ATOM 1266 CA PHE A 81 6.197 0.605 3.374 1.00 0.36 C ATOM 1267 C PHE A 81 5.889 0.576 4.869 1.00 0.37 C ATOM 1268 O PHE A 81 5.727 -0.491 5.460 1.00 0.38 O ATOM 1269 CB PHE A 81 7.636 1.074 3.147 1.00 0.41 C ATOM 1270 CG PHE A 81 8.664 0.015 3.424 1.00 0.47 C ATOM 1271 CD1 PHE A 81 8.884 -1.012 2.521 1.00 0.59 C ATOM 1272 CD2 PHE A 81 9.413 0.048 4.591 1.00 0.55 C ATOM 1273 CE1 PHE A 81 9.830 -1.987 2.775 1.00 0.71 C ATOM 1274 CE2 PHE A 81 10.360 -0.924 4.850 1.00 0.67 C ATOM 1275 CZ PHE A 81 10.565 -1.947 3.936 1.00 0.73 C ATOM 0 H PHE A 81 5.696 2.274 2.207 1.00 0.33 H new ATOM 0 HA PHE A 81 6.085 -0.404 2.978 1.00 0.36 H new ATOM 0 HB2 PHE A 81 7.741 1.410 2.115 1.00 0.41 H new ATOM 0 HB3 PHE A 81 7.833 1.936 3.785 1.00 0.41 H new ATOM 0 HD1 PHE A 81 8.309 -1.051 1.607 1.00 0.59 H new ATOM 0 HD2 PHE A 81 9.254 0.842 5.305 1.00 0.55 H new ATOM 0 HE1 PHE A 81 9.992 -2.781 2.061 1.00 0.71 H new ATOM 0 HE2 PHE A 81 10.939 -0.887 5.761 1.00 0.67 H new ATOM 0 HZ PHE A 81 11.301 -2.711 4.136 1.00 0.73 H new ATOM 1285 N ALA A 82 5.805 1.760 5.470 1.00 0.45 N ATOM 1286 CA ALA A 82 5.523 1.881 6.896 1.00 0.52 C ATOM 1287 C ALA A 82 4.155 1.302 7.252 1.00 0.45 C ATOM 1288 O ALA A 82 3.880 1.015 8.416 1.00 0.43 O ATOM 1289 CB ALA A 82 5.606 3.339 7.324 1.00 0.67 C ATOM 0 H ALA A 82 5.929 2.651 4.989 1.00 0.45 H new ATOM 0 HA ALA A 82 6.275 1.305 7.434 1.00 0.52 H new ATOM 0 HB1 ALA A 82 5.394 3.418 8.390 1.00 0.67 H new ATOM 0 HB2 ALA A 82 6.607 3.720 7.124 1.00 0.67 H new ATOM 0 HB3 ALA A 82 4.876 3.925 6.765 1.00 0.67 H new ATOM 1295 N LEU A 83 3.303 1.133 6.244 1.00 0.44 N ATOM 1296 CA LEU A 83 1.965 0.591 6.461 1.00 0.41 C ATOM 1297 C LEU A 83 2.032 -0.859 6.930 1.00 0.36 C ATOM 1298 O LEU A 83 1.624 -1.179 8.047 1.00 0.36 O ATOM 1299 CB LEU A 83 1.138 0.688 5.175 1.00 0.46 C ATOM 1300 CG LEU A 83 -0.241 0.025 5.230 1.00 0.53 C ATOM 1301 CD1 LEU A 83 -1.153 0.761 6.199 1.00 1.08 C ATOM 1302 CD2 LEU A 83 -0.862 -0.022 3.843 1.00 1.23 C ATOM 0 H LEU A 83 3.514 1.363 5.273 1.00 0.44 H new ATOM 0 HA LEU A 83 1.483 1.182 7.240 1.00 0.41 H new ATOM 0 HB2 LEU A 83 1.007 1.741 4.926 1.00 0.46 H new ATOM 0 HB3 LEU A 83 1.707 0.237 4.362 1.00 0.46 H new ATOM 0 HG LEU A 83 -0.117 -0.997 5.589 1.00 0.53 H new ATOM 0 HD11 LEU A 83 -2.128 0.274 6.223 1.00 1.08 H new ATOM 0 HD12 LEU A 83 -0.714 0.743 7.197 1.00 1.08 H new ATOM 0 HD13 LEU A 83 -1.272 1.794 5.873 1.00 1.08 H new ATOM 0 HD21 LEU A 83 -1.842 -0.496 3.899 1.00 1.23 H new ATOM 0 HD22 LEU A 83 -0.971 0.992 3.459 1.00 1.23 H new ATOM 0 HD23 LEU A 83 -0.219 -0.596 3.176 1.00 1.23 H new ATOM 1314 N PHE A 84 2.545 -1.734 6.069 1.00 0.37 N ATOM 1315 CA PHE A 84 2.667 -3.151 6.395 1.00 0.39 C ATOM 1316 C PHE A 84 3.521 -3.359 7.640 1.00 0.39 C ATOM 1317 O PHE A 84 3.364 -4.351 8.352 1.00 0.41 O ATOM 1318 CB PHE A 84 3.267 -3.917 5.216 1.00 0.45 C ATOM 1319 CG PHE A 84 2.496 -3.751 3.937 1.00 0.41 C ATOM 1320 CD1 PHE A 84 1.142 -4.046 3.886 1.00 0.46 C ATOM 1321 CD2 PHE A 84 3.123 -3.301 2.788 1.00 0.40 C ATOM 1322 CE1 PHE A 84 0.429 -3.893 2.712 1.00 0.46 C ATOM 1323 CE2 PHE A 84 2.417 -3.146 1.611 1.00 0.41 C ATOM 1324 CZ PHE A 84 1.068 -3.443 1.572 1.00 0.42 C ATOM 0 H PHE A 84 2.883 -1.486 5.139 1.00 0.37 H new ATOM 0 HA PHE A 84 1.667 -3.535 6.599 1.00 0.39 H new ATOM 0 HB2 PHE A 84 4.292 -3.581 5.059 1.00 0.45 H new ATOM 0 HB3 PHE A 84 3.314 -4.977 5.468 1.00 0.45 H new ATOM 0 HD1 PHE A 84 0.639 -4.399 4.774 1.00 0.46 H new ATOM 0 HD2 PHE A 84 4.177 -3.068 2.812 1.00 0.40 H new ATOM 0 HE1 PHE A 84 -0.626 -4.125 2.685 1.00 0.46 H new ATOM 0 HE2 PHE A 84 2.919 -2.793 0.722 1.00 0.41 H new ATOM 0 HZ PHE A 84 0.514 -3.324 0.653 1.00 0.42 H new ATOM 1334 N LYS A 85 4.430 -2.420 7.894 1.00 0.43 N ATOM 1335 CA LYS A 85 5.312 -2.499 9.054 1.00 0.47 C ATOM 1336 C LYS A 85 4.512 -2.673 10.342 1.00 0.48 C ATOM 1337 O LYS A 85 5.016 -3.206 11.330 1.00 0.51 O ATOM 1338 CB LYS A 85 6.176 -1.241 9.148 1.00 0.56 C ATOM 1339 CG LYS A 85 7.549 -1.489 9.752 1.00 0.83 C ATOM 1340 CD LYS A 85 8.584 -0.522 9.201 1.00 0.64 C ATOM 1341 CE LYS A 85 9.418 0.093 10.312 1.00 1.03 C ATOM 1342 NZ LYS A 85 10.220 1.252 9.829 1.00 1.59 N ATOM 0 H LYS A 85 4.574 -1.595 7.311 1.00 0.43 H new ATOM 0 HA LYS A 85 5.955 -3.370 8.928 1.00 0.47 H new ATOM 0 HB2 LYS A 85 6.298 -0.819 8.150 1.00 0.56 H new ATOM 0 HB3 LYS A 85 5.654 -0.496 9.748 1.00 0.56 H new ATOM 0 HG2 LYS A 85 7.495 -1.386 10.836 1.00 0.83 H new ATOM 0 HG3 LYS A 85 7.859 -2.513 9.544 1.00 0.83 H new ATOM 0 HD2 LYS A 85 9.236 -1.045 8.502 1.00 0.64 H new ATOM 0 HD3 LYS A 85 8.084 0.268 8.640 1.00 0.64 H new ATOM 0 HE2 LYS A 85 8.763 0.417 11.121 1.00 1.03 H new ATOM 0 HE3 LYS A 85 10.085 -0.663 10.726 1.00 1.03 H new ATOM 0 HZ1 LYS A 85 10.775 1.643 10.617 1.00 1.59 H new ATOM 0 HZ2 LYS A 85 10.864 0.939 9.075 1.00 1.59 H new ATOM 0 HZ3 LYS A 85 9.582 1.985 9.458 1.00 1.59 H new ATOM 1356 N LYS A 86 3.264 -2.217 10.321 1.00 0.52 N ATOM 1357 CA LYS A 86 2.390 -2.317 11.483 1.00 0.59 C ATOM 1358 C LYS A 86 2.216 -3.769 11.920 1.00 0.61 C ATOM 1359 O LYS A 86 2.332 -4.088 13.104 1.00 0.69 O ATOM 1360 CB LYS A 86 1.025 -1.700 11.173 1.00 0.71 C ATOM 1361 CG LYS A 86 0.356 -1.064 12.380 1.00 1.05 C ATOM 1362 CD LYS A 86 -0.892 -0.295 11.982 1.00 1.31 C ATOM 1363 CE LYS A 86 -2.156 -1.059 12.343 1.00 1.84 C ATOM 1364 NZ LYS A 86 -2.459 -0.975 13.799 1.00 2.31 N ATOM 0 H LYS A 86 2.835 -1.773 9.509 1.00 0.52 H new ATOM 0 HA LYS A 86 2.856 -1.768 12.301 1.00 0.59 H new ATOM 0 HB2 LYS A 86 1.145 -0.946 10.395 1.00 0.71 H new ATOM 0 HB3 LYS A 86 0.370 -2.472 10.770 1.00 0.71 H new ATOM 0 HG2 LYS A 86 0.094 -1.837 13.102 1.00 1.05 H new ATOM 0 HG3 LYS A 86 1.057 -0.392 12.874 1.00 1.05 H new ATOM 0 HD2 LYS A 86 -0.897 0.675 12.480 1.00 1.31 H new ATOM 0 HD3 LYS A 86 -0.876 -0.103 10.909 1.00 1.31 H new ATOM 0 HE2 LYS A 86 -2.996 -0.661 11.774 1.00 1.84 H new ATOM 0 HE3 LYS A 86 -2.043 -2.104 12.055 1.00 1.84 H new ATOM 0 HZ1 LYS A 86 -3.328 -1.509 14.004 1.00 2.31 H new ATOM 0 HZ2 LYS A 86 -1.669 -1.378 14.342 1.00 2.31 H new ATOM 0 HZ3 LYS A 86 -2.592 0.020 14.069 1.00 2.31 H new ATOM 1378 N LEU A 87 1.938 -4.646 10.959 1.00 0.61 N ATOM 1379 CA LEU A 87 1.745 -6.063 11.251 1.00 0.70 C ATOM 1380 C LEU A 87 3.049 -6.840 11.090 1.00 0.63 C ATOM 1381 O LEU A 87 3.077 -8.060 11.250 1.00 0.74 O ATOM 1382 CB LEU A 87 0.671 -6.655 10.335 1.00 0.80 C ATOM 1383 CG LEU A 87 -0.596 -5.812 10.185 1.00 1.04 C ATOM 1384 CD1 LEU A 87 -1.558 -6.466 9.206 1.00 1.57 C ATOM 1385 CD2 LEU A 87 -1.268 -5.605 11.536 1.00 1.46 C ATOM 0 H LEU A 87 1.842 -4.401 9.974 1.00 0.61 H new ATOM 0 HA LEU A 87 1.418 -6.149 12.287 1.00 0.70 H new ATOM 0 HB2 LEU A 87 1.104 -6.809 9.347 1.00 0.80 H new ATOM 0 HB3 LEU A 87 0.391 -7.637 10.717 1.00 0.80 H new ATOM 0 HG LEU A 87 -0.313 -4.836 9.791 1.00 1.04 H new ATOM 0 HD11 LEU A 87 -2.454 -5.853 9.112 1.00 1.57 H new ATOM 0 HD12 LEU A 87 -1.078 -6.560 8.232 1.00 1.57 H new ATOM 0 HD13 LEU A 87 -1.833 -7.455 9.572 1.00 1.57 H new ATOM 0 HD21 LEU A 87 -2.167 -5.003 11.407 1.00 1.46 H new ATOM 0 HD22 LEU A 87 -1.537 -6.572 11.961 1.00 1.46 H new ATOM 0 HD23 LEU A 87 -0.581 -5.092 12.209 1.00 1.46 H new ATOM 1397 N LYS A 88 4.124 -6.124 10.770 1.00 0.52 N ATOM 1398 CA LYS A 88 5.433 -6.746 10.588 1.00 0.53 C ATOM 1399 C LYS A 88 5.374 -7.845 9.531 1.00 0.51 C ATOM 1400 O LYS A 88 5.789 -8.979 9.776 1.00 0.56 O ATOM 1401 CB LYS A 88 5.939 -7.322 11.914 1.00 0.69 C ATOM 1402 CG LYS A 88 6.131 -6.276 13.000 1.00 1.16 C ATOM 1403 CD LYS A 88 6.076 -6.896 14.386 1.00 1.45 C ATOM 1404 CE LYS A 88 4.949 -6.303 15.217 1.00 2.05 C ATOM 1405 NZ LYS A 88 3.842 -7.277 15.431 1.00 2.87 N ATOM 0 H LYS A 88 4.115 -5.113 10.631 1.00 0.52 H new ATOM 0 HA LYS A 88 6.126 -5.977 10.247 1.00 0.53 H new ATOM 0 HB2 LYS A 88 5.233 -8.074 12.267 1.00 0.69 H new ATOM 0 HB3 LYS A 88 6.887 -7.831 11.741 1.00 0.69 H new ATOM 0 HG2 LYS A 88 7.090 -5.778 12.861 1.00 1.16 H new ATOM 0 HG3 LYS A 88 5.359 -5.512 12.911 1.00 1.16 H new ATOM 0 HD2 LYS A 88 5.937 -7.974 14.299 1.00 1.45 H new ATOM 0 HD3 LYS A 88 7.027 -6.738 14.895 1.00 1.45 H new ATOM 0 HE2 LYS A 88 5.341 -5.981 16.182 1.00 2.05 H new ATOM 0 HE3 LYS A 88 4.560 -5.415 14.719 1.00 2.05 H new ATOM 0 HZ1 LYS A 88 3.094 -6.833 16.002 1.00 2.87 H new ATOM 0 HZ2 LYS A 88 3.451 -7.565 14.512 1.00 2.87 H new ATOM 0 HZ3 LYS A 88 4.207 -8.114 15.929 1.00 2.87 H new ATOM 1419 N LEU A 89 4.859 -7.503 8.355 1.00 0.47 N ATOM 1420 CA LEU A 89 4.749 -8.463 7.263 1.00 0.46 C ATOM 1421 C LEU A 89 6.015 -8.465 6.414 1.00 0.45 C ATOM 1422 O LEU A 89 6.065 -7.841 5.353 1.00 0.43 O ATOM 1423 CB LEU A 89 3.535 -8.140 6.388 1.00 0.48 C ATOM 1424 CG LEU A 89 2.238 -7.869 7.152 1.00 0.78 C ATOM 1425 CD1 LEU A 89 1.388 -6.849 6.412 1.00 1.25 C ATOM 1426 CD2 LEU A 89 1.464 -9.161 7.358 1.00 1.31 C ATOM 0 H LEU A 89 4.512 -6.570 8.134 1.00 0.47 H new ATOM 0 HA LEU A 89 4.620 -9.455 7.697 1.00 0.46 H new ATOM 0 HB2 LEU A 89 3.768 -7.267 5.778 1.00 0.48 H new ATOM 0 HB3 LEU A 89 3.368 -8.972 5.704 1.00 0.48 H new ATOM 0 HG LEU A 89 2.491 -7.460 8.130 1.00 0.78 H new ATOM 0 HD11 LEU A 89 0.469 -6.668 6.970 1.00 1.25 H new ATOM 0 HD12 LEU A 89 1.943 -5.916 6.314 1.00 1.25 H new ATOM 0 HD13 LEU A 89 1.142 -7.231 5.421 1.00 1.25 H new ATOM 0 HD21 LEU A 89 0.544 -8.951 7.903 1.00 1.31 H new ATOM 0 HD22 LEU A 89 1.220 -9.598 6.389 1.00 1.31 H new ATOM 0 HD23 LEU A 89 2.072 -9.862 7.929 1.00 1.31 H new ATOM 1438 N HIS A 90 7.038 -9.167 6.892 1.00 0.55 N ATOM 1439 CA HIS A 90 8.310 -9.253 6.182 1.00 0.64 C ATOM 1440 C HIS A 90 8.108 -9.731 4.747 1.00 0.60 C ATOM 1441 O HIS A 90 8.876 -9.379 3.851 1.00 0.69 O ATOM 1442 CB HIS A 90 9.263 -10.197 6.916 1.00 0.81 C ATOM 1443 CG HIS A 90 10.012 -9.539 8.032 1.00 0.97 C ATOM 1444 ND1 HIS A 90 11.389 -9.509 8.099 1.00 1.62 N ATOM 1445 CD2 HIS A 90 9.569 -8.880 9.130 1.00 0.98 C ATOM 1446 CE1 HIS A 90 11.761 -8.861 9.191 1.00 1.84 C ATOM 1447 NE2 HIS A 90 10.675 -8.470 9.832 1.00 1.38 N ATOM 0 H HIS A 90 7.011 -9.686 7.770 1.00 0.55 H new ATOM 0 HA HIS A 90 8.746 -8.255 6.152 1.00 0.64 H new ATOM 0 HB2 HIS A 90 8.694 -11.036 7.316 1.00 0.81 H new ATOM 0 HB3 HIS A 90 9.977 -10.607 6.202 1.00 0.81 H new ATOM 0 HD2 HIS A 90 8.538 -8.709 9.402 1.00 0.98 H new ATOM 0 HE1 HIS A 90 12.779 -8.682 9.504 1.00 1.84 H new ATOM 0 HE2 HIS A 90 10.660 -7.947 10.708 1.00 1.38 H new ATOM 1456 N ASN A 91 7.069 -10.532 4.536 1.00 0.54 N ATOM 1457 CA ASN A 91 6.767 -11.059 3.210 1.00 0.55 C ATOM 1458 C ASN A 91 6.208 -9.969 2.301 1.00 0.46 C ATOM 1459 O ASN A 91 6.737 -9.721 1.217 1.00 0.45 O ATOM 1460 CB ASN A 91 5.768 -12.212 3.314 1.00 0.63 C ATOM 1461 CG ASN A 91 5.911 -13.207 2.179 1.00 1.13 C ATOM 1462 OD1 ASN A 91 6.187 -12.831 1.039 1.00 1.98 O ATOM 1463 ND2 ASN A 91 5.724 -14.485 2.486 1.00 1.60 N ATOM 0 H ASN A 91 6.422 -10.830 5.266 1.00 0.54 H new ATOM 0 HA ASN A 91 7.696 -11.427 2.774 1.00 0.55 H new ATOM 0 HB2 ASN A 91 5.910 -12.727 4.264 1.00 0.63 H new ATOM 0 HB3 ASN A 91 4.754 -11.811 3.316 1.00 0.63 H new ATOM 0 HD21 ASN A 91 5.808 -15.200 1.764 1.00 1.60 H new ATOM 0 HD22 ASN A 91 5.497 -14.751 3.444 1.00 1.60 H new ATOM 1470 N ALA A 92 5.134 -9.326 2.749 1.00 0.42 N ATOM 1471 CA ALA A 92 4.498 -8.262 1.978 1.00 0.39 C ATOM 1472 C ALA A 92 5.502 -7.179 1.594 1.00 0.36 C ATOM 1473 O ALA A 92 5.443 -6.628 0.494 1.00 0.38 O ATOM 1474 CB ALA A 92 3.343 -7.659 2.763 1.00 0.41 C ATOM 0 H ALA A 92 4.685 -9.523 3.643 1.00 0.42 H new ATOM 0 HA ALA A 92 4.110 -8.700 1.058 1.00 0.39 H new ATOM 0 HB1 ALA A 92 2.878 -6.867 2.176 1.00 0.41 H new ATOM 0 HB2 ALA A 92 2.605 -8.433 2.977 1.00 0.41 H new ATOM 0 HB3 ALA A 92 3.717 -7.245 3.699 1.00 0.41 H new ATOM 1480 N MET A 93 6.419 -6.876 2.507 1.00 0.39 N ATOM 1481 CA MET A 93 7.437 -5.860 2.264 1.00 0.43 C ATOM 1482 C MET A 93 8.280 -6.212 1.043 1.00 0.40 C ATOM 1483 O MET A 93 8.389 -5.425 0.102 1.00 0.39 O ATOM 1484 CB MET A 93 8.340 -5.708 3.490 1.00 0.55 C ATOM 1485 CG MET A 93 7.863 -4.651 4.471 1.00 0.71 C ATOM 1486 SD MET A 93 8.283 -5.049 6.179 1.00 1.06 S ATOM 1487 CE MET A 93 10.051 -4.763 6.171 1.00 1.29 C ATOM 0 H MET A 93 6.478 -7.320 3.423 1.00 0.39 H new ATOM 0 HA MET A 93 6.929 -4.915 2.073 1.00 0.43 H new ATOM 0 HB2 MET A 93 8.404 -6.667 4.005 1.00 0.55 H new ATOM 0 HB3 MET A 93 9.348 -5.456 3.159 1.00 0.55 H new ATOM 0 HG2 MET A 93 8.304 -3.690 4.207 1.00 0.71 H new ATOM 0 HG3 MET A 93 6.782 -4.540 4.383 1.00 0.71 H new ATOM 0 HE1 MET A 93 10.562 -5.632 6.586 1.00 1.29 H new ATOM 0 HE2 MET A 93 10.388 -4.598 5.148 1.00 1.29 H new ATOM 0 HE3 MET A 93 10.280 -3.885 6.774 1.00 1.29 H new ATOM 1497 N ARG A 94 8.876 -7.399 1.071 1.00 0.44 N ATOM 1498 CA ARG A 94 9.718 -7.866 -0.026 1.00 0.45 C ATOM 1499 C ARG A 94 8.950 -7.884 -1.346 1.00 0.44 C ATOM 1500 O ARG A 94 9.544 -7.775 -2.420 1.00 0.49 O ATOM 1501 CB ARG A 94 10.253 -9.265 0.281 1.00 0.55 C ATOM 1502 CG ARG A 94 11.478 -9.265 1.181 1.00 1.28 C ATOM 1503 CD ARG A 94 11.862 -10.677 1.595 1.00 1.44 C ATOM 1504 NE ARG A 94 13.306 -10.886 1.559 1.00 1.97 N ATOM 1505 CZ ARG A 94 13.878 -12.073 1.369 1.00 2.47 C ATOM 1506 NH1 ARG A 94 13.127 -13.153 1.196 1.00 2.58 N ATOM 1507 NH2 ARG A 94 15.199 -12.180 1.353 1.00 3.39 N ATOM 0 H ARG A 94 8.791 -8.058 1.845 1.00 0.44 H new ATOM 0 HA ARG A 94 10.553 -7.172 -0.127 1.00 0.45 H new ATOM 0 HB2 ARG A 94 9.465 -9.850 0.755 1.00 0.55 H new ATOM 0 HB3 ARG A 94 10.501 -9.764 -0.656 1.00 0.55 H new ATOM 0 HG2 ARG A 94 12.314 -8.797 0.661 1.00 1.28 H new ATOM 0 HG3 ARG A 94 11.279 -8.665 2.069 1.00 1.28 H new ATOM 0 HD2 ARG A 94 11.493 -10.872 2.602 1.00 1.44 H new ATOM 0 HD3 ARG A 94 11.376 -11.393 0.933 1.00 1.44 H new ATOM 0 HE ARG A 94 13.912 -10.076 1.687 1.00 1.97 H new ATOM 0 HH11 ARG A 94 12.110 -13.074 1.208 1.00 2.58 H new ATOM 0 HH12 ARG A 94 13.567 -14.062 1.050 1.00 2.58 H new ATOM 0 HH21 ARG A 94 15.779 -11.352 1.486 1.00 3.39 H new ATOM 0 HH22 ARG A 94 15.635 -13.090 1.207 1.00 3.39 H new ATOM 1521 N LEU A 95 7.631 -8.020 -1.261 1.00 0.44 N ATOM 1522 CA LEU A 95 6.787 -8.060 -2.450 1.00 0.47 C ATOM 1523 C LEU A 95 6.823 -6.731 -3.202 1.00 0.46 C ATOM 1524 O LEU A 95 6.753 -6.704 -4.430 1.00 0.52 O ATOM 1525 CB LEU A 95 5.347 -8.407 -2.070 1.00 0.53 C ATOM 1526 CG LEU A 95 4.910 -9.832 -2.419 1.00 0.55 C ATOM 1527 CD1 LEU A 95 4.630 -10.631 -1.155 1.00 0.79 C ATOM 1528 CD2 LEU A 95 3.681 -9.809 -3.317 1.00 0.67 C ATOM 0 H LEU A 95 7.123 -8.104 -0.381 1.00 0.44 H new ATOM 0 HA LEU A 95 7.179 -8.834 -3.110 1.00 0.47 H new ATOM 0 HB2 LEU A 95 5.225 -8.258 -0.997 1.00 0.53 H new ATOM 0 HB3 LEU A 95 4.677 -7.706 -2.567 1.00 0.53 H new ATOM 0 HG LEU A 95 5.723 -10.317 -2.959 1.00 0.55 H new ATOM 0 HD11 LEU A 95 4.321 -11.641 -1.424 1.00 0.79 H new ATOM 0 HD12 LEU A 95 5.533 -10.678 -0.547 1.00 0.79 H new ATOM 0 HD13 LEU A 95 3.835 -10.147 -0.587 1.00 0.79 H new ATOM 0 HD21 LEU A 95 3.385 -10.831 -3.555 1.00 0.67 H new ATOM 0 HD22 LEU A 95 2.863 -9.305 -2.802 1.00 0.67 H new ATOM 0 HD23 LEU A 95 3.914 -9.275 -4.238 1.00 0.67 H new ATOM 1540 N ILE A 96 6.930 -5.630 -2.461 1.00 0.43 N ATOM 1541 CA ILE A 96 6.970 -4.303 -3.069 1.00 0.50 C ATOM 1542 C ILE A 96 8.236 -3.545 -2.682 1.00 0.61 C ATOM 1543 O ILE A 96 8.231 -2.317 -2.593 1.00 1.29 O ATOM 1544 CB ILE A 96 5.743 -3.461 -2.669 1.00 0.58 C ATOM 1545 CG1 ILE A 96 5.545 -3.493 -1.152 1.00 0.52 C ATOM 1546 CG2 ILE A 96 4.500 -3.964 -3.384 1.00 0.76 C ATOM 1547 CD1 ILE A 96 5.506 -2.118 -0.519 1.00 0.48 C ATOM 0 H ILE A 96 6.990 -5.631 -1.443 1.00 0.43 H new ATOM 0 HA ILE A 96 6.963 -4.459 -4.148 1.00 0.50 H new ATOM 0 HB ILE A 96 5.917 -2.428 -2.970 1.00 0.58 H new ATOM 0 HG12 ILE A 96 4.615 -4.015 -0.926 1.00 0.52 H new ATOM 0 HG13 ILE A 96 6.352 -4.070 -0.700 1.00 0.52 H new ATOM 0 HG21 ILE A 96 3.642 -3.359 -3.091 1.00 0.76 H new ATOM 0 HG22 ILE A 96 4.645 -3.890 -4.462 1.00 0.76 H new ATOM 0 HG23 ILE A 96 4.320 -5.004 -3.113 1.00 0.76 H new ATOM 0 HD11 ILE A 96 5.363 -2.217 0.557 1.00 0.48 H new ATOM 0 HD12 ILE A 96 6.445 -1.601 -0.714 1.00 0.48 H new ATOM 0 HD13 ILE A 96 4.681 -1.545 -0.943 1.00 0.48 H new ATOM 1559 N LYS A 97 9.321 -4.281 -2.455 1.00 0.66 N ATOM 1560 CA LYS A 97 10.589 -3.665 -2.083 1.00 0.66 C ATOM 1561 C LYS A 97 11.387 -3.280 -3.327 1.00 0.82 C ATOM 1562 O LYS A 97 12.306 -2.465 -3.259 1.00 1.43 O ATOM 1563 CB LYS A 97 11.405 -4.613 -1.194 1.00 0.74 C ATOM 1564 CG LYS A 97 12.133 -5.711 -1.955 1.00 1.33 C ATOM 1565 CD LYS A 97 13.616 -5.736 -1.610 1.00 1.77 C ATOM 1566 CE LYS A 97 13.875 -6.504 -0.325 1.00 2.29 C ATOM 1567 NZ LYS A 97 14.899 -5.834 0.524 1.00 2.85 N ATOM 0 H LYS A 97 9.347 -5.298 -2.522 1.00 0.66 H new ATOM 0 HA LYS A 97 10.376 -2.757 -1.518 1.00 0.66 H new ATOM 0 HB2 LYS A 97 12.135 -4.029 -0.634 1.00 0.74 H new ATOM 0 HB3 LYS A 97 10.738 -5.073 -0.465 1.00 0.74 H new ATOM 0 HG2 LYS A 97 11.687 -6.677 -1.719 1.00 1.33 H new ATOM 0 HG3 LYS A 97 12.010 -5.556 -3.027 1.00 1.33 H new ATOM 0 HD2 LYS A 97 14.173 -6.194 -2.427 1.00 1.77 H new ATOM 0 HD3 LYS A 97 13.984 -4.715 -1.506 1.00 1.77 H new ATOM 0 HE2 LYS A 97 12.945 -6.599 0.235 1.00 2.29 H new ATOM 0 HE3 LYS A 97 14.207 -7.514 -0.566 1.00 2.29 H new ATOM 0 HZ1 LYS A 97 15.048 -6.388 1.391 1.00 2.85 H new ATOM 0 HZ2 LYS A 97 15.794 -5.765 -0.001 1.00 2.85 H new ATOM 0 HZ3 LYS A 97 14.571 -4.880 0.775 1.00 2.85 H new ATOM 1581 N ASP A 98 11.028 -3.877 -4.459 1.00 0.74 N ATOM 1582 CA ASP A 98 11.701 -3.598 -5.723 1.00 0.85 C ATOM 1583 C ASP A 98 11.433 -2.167 -6.185 1.00 0.73 C ATOM 1584 O ASP A 98 12.000 -1.710 -7.178 1.00 0.84 O ATOM 1585 CB ASP A 98 11.240 -4.586 -6.795 1.00 1.04 C ATOM 1586 CG ASP A 98 12.008 -5.893 -6.748 1.00 1.30 C ATOM 1587 OD1 ASP A 98 12.828 -6.069 -5.822 1.00 1.63 O ATOM 1588 OD2 ASP A 98 11.790 -6.742 -7.638 1.00 1.64 O ATOM 0 H ASP A 98 10.273 -4.559 -4.527 1.00 0.74 H new ATOM 0 HA ASP A 98 12.774 -3.712 -5.566 1.00 0.85 H new ATOM 0 HB2 ASP A 98 10.177 -4.788 -6.665 1.00 1.04 H new ATOM 0 HB3 ASP A 98 11.361 -4.132 -7.779 1.00 1.04 H new ATOM 1593 N TYR A 99 10.568 -1.466 -5.459 1.00 0.60 N ATOM 1594 CA TYR A 99 10.223 -0.089 -5.797 1.00 0.64 C ATOM 1595 C TYR A 99 10.913 0.891 -4.853 1.00 0.78 C ATOM 1596 O TYR A 99 11.366 1.956 -5.271 1.00 1.08 O ATOM 1597 CB TYR A 99 8.706 0.106 -5.738 1.00 0.63 C ATOM 1598 CG TYR A 99 7.963 -0.594 -6.854 1.00 0.65 C ATOM 1599 CD1 TYR A 99 7.883 -0.031 -8.122 1.00 0.74 C ATOM 1600 CD2 TYR A 99 7.341 -1.819 -6.640 1.00 0.75 C ATOM 1601 CE1 TYR A 99 7.205 -0.669 -9.144 1.00 0.84 C ATOM 1602 CE2 TYR A 99 6.662 -2.462 -7.657 1.00 0.92 C ATOM 1603 CZ TYR A 99 6.594 -1.882 -8.904 1.00 0.93 C ATOM 1604 OH TYR A 99 5.921 -2.519 -9.922 1.00 1.13 O ATOM 0 H TYR A 99 10.093 -1.829 -4.633 1.00 0.60 H new ATOM 0 HA TYR A 99 10.568 0.109 -6.812 1.00 0.64 H new ATOM 0 HB2 TYR A 99 8.338 -0.262 -4.780 1.00 0.63 H new ATOM 0 HB3 TYR A 99 8.483 1.172 -5.777 1.00 0.63 H new ATOM 0 HD1 TYR A 99 8.358 0.920 -8.312 1.00 0.74 H new ATOM 0 HD2 TYR A 99 7.389 -2.276 -5.662 1.00 0.75 H new ATOM 0 HE1 TYR A 99 7.154 -0.220 -10.125 1.00 0.84 H new ATOM 0 HE2 TYR A 99 6.187 -3.415 -7.475 1.00 0.92 H new ATOM 0 HH TYR A 99 6.328 -3.396 -10.085 1.00 1.13 H new ATOM 1614 N VAL A 100 10.989 0.523 -3.577 1.00 0.68 N ATOM 1615 CA VAL A 100 11.630 1.365 -2.573 1.00 0.84 C ATOM 1616 C VAL A 100 13.063 0.913 -2.324 1.00 1.12 C ATOM 1617 O VAL A 100 13.450 -0.186 -2.723 1.00 1.37 O ATOM 1618 CB VAL A 100 10.866 1.336 -1.236 1.00 0.72 C ATOM 1619 CG1 VAL A 100 9.649 2.245 -1.290 1.00 0.99 C ATOM 1620 CG2 VAL A 100 10.465 -0.089 -0.881 1.00 0.84 C ATOM 0 H VAL A 100 10.614 -0.354 -3.214 1.00 0.68 H new ATOM 0 HA VAL A 100 11.624 2.382 -2.964 1.00 0.84 H new ATOM 0 HB VAL A 100 11.528 1.708 -0.454 1.00 0.72 H new ATOM 0 HG11 VAL A 100 9.125 2.208 -0.335 1.00 0.99 H new ATOM 0 HG12 VAL A 100 9.968 3.268 -1.490 1.00 0.99 H new ATOM 0 HG13 VAL A 100 8.981 1.911 -2.084 1.00 0.99 H new ATOM 0 HG21 VAL A 100 9.926 -0.090 0.067 1.00 0.84 H new ATOM 0 HG22 VAL A 100 9.823 -0.492 -1.664 1.00 0.84 H new ATOM 0 HG23 VAL A 100 11.359 -0.707 -0.791 1.00 0.84 H new