USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 474 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 8 GLN : amide:sc= -2.57 K(o=-4.5,f=-9.2!) USER MOD Set 1.2: A 47 LYS NZ :NH3+ -166:sc= -1.94 (180deg=-1.98) USER MOD Set 2.1: A 35 TYR OH : rot 110:sc= -1.02 USER MOD Set 2.2: A 36 GLN : amide:sc= -1.05 K(o=-2.1,f=-3.8!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 144:sc= -0.314 (180deg=-3!) USER MOD Single : A 18 TYR OH : rot 180:sc= -1.76 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -5.09! C(o=-5.1!,f=-6.8!) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.0317 USER MOD Single : A 25 SER OG : rot -160:sc= -0.809 USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc= -2.32 K(o=-2.3,f=-0.91) USER MOD Single : A 49 MET CE :methyl -129:sc= -1.38 (180deg=-4.99!) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 MET CE :methyl -155:sc= -0.0339 (180deg=-0.728) USER MOD Single : A 56 ASN : amide:sc= -1.61 K(o=-1.6,f=-6.4!) USER MOD Single : A 57 THR OG1 : rot -41:sc= 0.863 USER MOD Single : A 60 ASN : amide:sc= -1.59 X(o=-1.6,f=-2) USER MOD ----------------------------------------------------------------- ATOM 53 N LEU A 4 -13.725 -5.160 1.562 1.00 0.00 N ATOM 54 CA LEU A 4 -12.269 -5.247 1.549 1.00 0.00 C ATOM 55 C LEU A 4 -11.781 -6.330 2.511 1.00 0.00 C ATOM 56 O LEU A 4 -11.522 -7.462 2.103 1.00 0.00 O ATOM 57 CB LEU A 4 -11.655 -3.892 1.915 1.00 0.00 C ATOM 58 CG LEU A 4 -10.141 -3.903 2.158 1.00 0.00 C ATOM 59 CD1 LEU A 4 -9.453 -2.834 1.319 1.00 0.00 C ATOM 60 CD2 LEU A 4 -9.836 -3.702 3.636 1.00 0.00 C ATOM 0 HA LEU A 4 -11.950 -5.517 0.542 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -11.873 -3.185 1.115 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -12.148 -3.519 2.813 1.00 0.00 H new ATOM 0 HG LEU A 4 -9.753 -4.876 1.856 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -8.380 -2.859 1.507 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -9.641 -3.024 0.262 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.845 -1.853 1.587 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -8.757 -3.713 3.790 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -10.240 -2.744 3.964 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -10.293 -4.505 4.214 1.00 0.00 H new ATOM 72 N ASP A 5 -11.658 -5.978 3.789 1.00 0.00 N ATOM 73 CA ASP A 5 -11.202 -6.918 4.807 1.00 0.00 C ATOM 74 C ASP A 5 -10.973 -6.204 6.137 1.00 0.00 C ATOM 75 O ASP A 5 -10.599 -5.030 6.162 1.00 0.00 O ATOM 76 CB ASP A 5 -9.912 -7.613 4.359 1.00 0.00 C ATOM 77 CG ASP A 5 -10.152 -9.038 3.898 1.00 0.00 C ATOM 78 OD1 ASP A 5 -11.325 -9.396 3.660 1.00 0.00 O ATOM 79 OD2 ASP A 5 -9.167 -9.795 3.774 1.00 0.00 O ATOM 0 H ASP A 5 -11.869 -5.045 4.144 1.00 0.00 H new ATOM 0 HA ASP A 5 -11.979 -7.671 4.943 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -9.459 -7.043 3.548 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -9.199 -7.616 5.184 1.00 0.00 H new ATOM 84 N PRO A 6 -11.195 -6.901 7.263 1.00 0.00 N ATOM 85 CA PRO A 6 -11.010 -6.325 8.597 1.00 0.00 C ATOM 86 C PRO A 6 -9.543 -6.280 9.015 1.00 0.00 C ATOM 87 O PRO A 6 -9.175 -6.782 10.077 1.00 0.00 O ATOM 88 CB PRO A 6 -11.794 -7.282 9.491 1.00 0.00 C ATOM 89 CG PRO A 6 -11.694 -8.601 8.804 1.00 0.00 C ATOM 90 CD PRO A 6 -11.644 -8.306 7.327 1.00 0.00 C ATOM 0 HA PRO A 6 -11.346 -5.289 8.650 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -11.371 -7.324 10.495 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -12.832 -6.967 9.596 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -10.801 -9.139 9.123 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -12.550 -9.231 9.046 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -10.952 -8.971 6.810 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -12.620 -8.436 6.860 1.00 0.00 H new ATOM 98 N VAL A 7 -8.710 -5.673 8.176 1.00 0.00 N ATOM 99 CA VAL A 7 -7.284 -5.560 8.460 1.00 0.00 C ATOM 100 C VAL A 7 -6.560 -4.823 7.337 1.00 0.00 C ATOM 101 O VAL A 7 -5.740 -3.940 7.589 1.00 0.00 O ATOM 102 CB VAL A 7 -6.636 -6.945 8.659 1.00 0.00 C ATOM 103 CG1 VAL A 7 -6.774 -7.789 7.400 1.00 0.00 C ATOM 104 CG2 VAL A 7 -5.175 -6.802 9.058 1.00 0.00 C ATOM 0 H VAL A 7 -8.998 -5.251 7.293 1.00 0.00 H new ATOM 0 HA VAL A 7 -7.188 -4.991 9.385 1.00 0.00 H new ATOM 0 HB VAL A 7 -7.160 -7.455 9.468 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.310 -8.762 7.562 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -7.830 -7.925 7.167 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -6.281 -7.286 6.569 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -4.736 -7.791 9.194 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.635 -6.269 8.275 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -5.106 -6.243 9.991 1.00 0.00 H new ATOM 114 N GLN A 8 -6.872 -5.190 6.099 1.00 0.00 N ATOM 115 CA GLN A 8 -6.255 -4.563 4.937 1.00 0.00 C ATOM 116 C GLN A 8 -6.481 -3.052 4.954 1.00 0.00 C ATOM 117 O GLN A 8 -5.670 -2.288 4.432 1.00 0.00 O ATOM 118 CB GLN A 8 -6.821 -5.172 3.648 1.00 0.00 C ATOM 119 CG GLN A 8 -6.522 -4.362 2.395 1.00 0.00 C ATOM 120 CD GLN A 8 -6.616 -5.189 1.127 1.00 0.00 C ATOM 121 OE1 GLN A 8 -5.809 -5.032 0.210 1.00 0.00 O ATOM 122 NE2 GLN A 8 -7.604 -6.074 1.067 1.00 0.00 N ATOM 0 H GLN A 8 -7.549 -5.919 5.875 1.00 0.00 H new ATOM 0 HA GLN A 8 -5.181 -4.748 4.973 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -6.415 -6.176 3.524 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -7.901 -5.276 3.752 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -7.220 -3.527 2.332 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -5.522 -3.936 2.473 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -8.250 -6.171 1.850 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -7.717 -6.657 0.238 1.00 0.00 H new ATOM 131 N LYS A 9 -7.587 -2.630 5.558 1.00 0.00 N ATOM 132 CA LYS A 9 -7.917 -1.211 5.641 1.00 0.00 C ATOM 133 C LYS A 9 -6.971 -0.488 6.593 1.00 0.00 C ATOM 134 O LYS A 9 -6.687 0.697 6.419 1.00 0.00 O ATOM 135 CB LYS A 9 -9.365 -1.027 6.100 1.00 0.00 C ATOM 136 CG LYS A 9 -9.665 -1.676 7.441 1.00 0.00 C ATOM 137 CD LYS A 9 -9.574 -0.673 8.579 1.00 0.00 C ATOM 138 CE LYS A 9 -10.664 -0.902 9.613 1.00 0.00 C ATOM 139 NZ LYS A 9 -11.935 -0.224 9.241 1.00 0.00 N ATOM 0 H LYS A 9 -8.269 -3.249 5.997 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.803 -0.778 4.647 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.584 0.039 6.164 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.032 -1.445 5.346 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.663 -2.113 7.419 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.963 -2.491 7.617 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.597 -0.750 9.056 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.655 0.338 8.181 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.842 -1.972 9.722 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.327 -0.535 10.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -12.652 -0.405 9.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.772 0.800 9.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -12.271 -0.592 8.328 1.00 0.00 H new ATOM 153 N LEU A 10 -6.480 -1.208 7.595 1.00 0.00 N ATOM 154 CA LEU A 10 -5.556 -0.632 8.563 1.00 0.00 C ATOM 155 C LEU A 10 -4.134 -0.669 8.021 1.00 0.00 C ATOM 156 O LEU A 10 -3.332 0.226 8.289 1.00 0.00 O ATOM 157 CB LEU A 10 -5.638 -1.389 9.895 1.00 0.00 C ATOM 158 CG LEU A 10 -4.597 -0.993 10.947 1.00 0.00 C ATOM 159 CD1 LEU A 10 -3.267 -1.678 10.669 1.00 0.00 C ATOM 160 CD2 LEU A 10 -4.421 0.520 10.993 1.00 0.00 C ATOM 0 H LEU A 10 -6.706 -2.189 7.758 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.836 0.407 8.736 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -6.631 -1.238 10.318 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.537 -2.455 9.693 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.957 -1.323 11.921 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.541 -1.384 11.427 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.402 -2.759 10.696 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.904 -1.382 9.685 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.677 0.777 11.747 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.088 0.877 10.018 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.372 0.989 11.246 1.00 0.00 H new ATOM 172 N PHE A 11 -3.836 -1.704 7.247 1.00 0.00 N ATOM 173 CA PHE A 11 -2.517 -1.859 6.651 1.00 0.00 C ATOM 174 C PHE A 11 -2.392 -0.982 5.412 1.00 0.00 C ATOM 175 O PHE A 11 -1.310 -0.487 5.100 1.00 0.00 O ATOM 176 CB PHE A 11 -2.265 -3.327 6.294 1.00 0.00 C ATOM 177 CG PHE A 11 -0.986 -3.561 5.539 1.00 0.00 C ATOM 178 CD1 PHE A 11 0.241 -3.387 6.158 1.00 0.00 C ATOM 179 CD2 PHE A 11 -1.014 -3.955 4.210 1.00 0.00 C ATOM 180 CE1 PHE A 11 1.417 -3.604 5.465 1.00 0.00 C ATOM 181 CE2 PHE A 11 0.159 -4.172 3.513 1.00 0.00 C ATOM 182 CZ PHE A 11 1.376 -3.997 4.142 1.00 0.00 C ATOM 0 H PHE A 11 -4.492 -2.450 7.017 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.766 -1.545 7.376 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.246 -3.915 7.211 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -3.100 -3.694 5.697 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.279 -3.079 7.192 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.963 -4.094 3.714 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.368 -3.466 5.958 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.124 -4.478 2.478 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.294 -4.167 3.600 1.00 0.00 H new ATOM 192 N VAL A 12 -3.507 -0.788 4.716 1.00 0.00 N ATOM 193 CA VAL A 12 -3.520 0.038 3.519 1.00 0.00 C ATOM 194 C VAL A 12 -3.404 1.514 3.884 1.00 0.00 C ATOM 195 O VAL A 12 -2.862 2.313 3.119 1.00 0.00 O ATOM 196 CB VAL A 12 -4.799 -0.187 2.684 1.00 0.00 C ATOM 197 CG1 VAL A 12 -6.013 0.429 3.363 1.00 0.00 C ATOM 198 CG2 VAL A 12 -4.625 0.374 1.280 1.00 0.00 C ATOM 0 H VAL A 12 -4.411 -1.192 4.961 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.661 -0.256 2.916 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.968 -1.261 2.608 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.899 0.255 2.752 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.152 -0.027 4.343 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.859 1.502 3.481 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.536 0.206 0.706 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.424 1.444 1.338 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.790 -0.126 0.789 1.00 0.00 H new ATOM 208 N ASP A 13 -3.911 1.869 5.061 1.00 0.00 N ATOM 209 CA ASP A 13 -3.855 3.249 5.526 1.00 0.00 C ATOM 210 C ASP A 13 -2.625 3.488 6.394 1.00 0.00 C ATOM 211 O ASP A 13 -2.479 4.552 6.998 1.00 0.00 O ATOM 212 CB ASP A 13 -5.125 3.603 6.303 1.00 0.00 C ATOM 213 CG ASP A 13 -5.271 5.097 6.522 1.00 0.00 C ATOM 214 OD1 ASP A 13 -5.791 5.780 5.616 1.00 0.00 O ATOM 215 OD2 ASP A 13 -4.865 5.581 7.599 1.00 0.00 O ATOM 0 H ASP A 13 -4.363 1.222 5.707 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.784 3.894 4.650 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.995 3.231 5.761 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -5.110 3.097 7.268 1.00 0.00 H new ATOM 220 N LYS A 14 -1.726 2.510 6.431 1.00 0.00 N ATOM 221 CA LYS A 14 -0.498 2.633 7.196 1.00 0.00 C ATOM 222 C LYS A 14 0.674 2.551 6.249 1.00 0.00 C ATOM 223 O LYS A 14 1.695 3.212 6.439 1.00 0.00 O ATOM 224 CB LYS A 14 -0.408 1.543 8.267 1.00 0.00 C ATOM 225 CG LYS A 14 0.888 1.574 9.063 1.00 0.00 C ATOM 226 CD LYS A 14 1.780 0.386 8.731 1.00 0.00 C ATOM 227 CE LYS A 14 2.934 0.789 7.825 1.00 0.00 C ATOM 228 NZ LYS A 14 3.656 1.984 8.344 1.00 0.00 N ATOM 0 H LYS A 14 -1.828 1.623 5.938 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.486 3.594 7.710 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.248 1.650 8.953 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.508 0.568 7.790 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.422 2.500 8.853 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.661 1.572 10.129 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.173 -0.044 9.652 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.188 -0.390 8.245 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.631 -0.044 7.732 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.554 1.000 6.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.672 1.890 8.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.289 2.840 7.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.512 2.058 9.371 1.00 0.00 H new ATOM 242 N ILE A 15 0.500 1.766 5.200 1.00 0.00 N ATOM 243 CA ILE A 15 1.518 1.633 4.195 1.00 0.00 C ATOM 244 C ILE A 15 1.480 2.850 3.273 1.00 0.00 C ATOM 245 O ILE A 15 2.424 3.133 2.538 1.00 0.00 O ATOM 246 CB ILE A 15 1.337 0.344 3.386 1.00 0.00 C ATOM 247 CG1 ILE A 15 0.026 0.389 2.611 1.00 0.00 C ATOM 248 CG2 ILE A 15 1.377 -0.867 4.310 1.00 0.00 C ATOM 249 CD1 ILE A 15 -0.235 -0.882 1.855 1.00 0.00 C ATOM 0 H ILE A 15 -0.341 1.214 5.030 1.00 0.00 H new ATOM 0 HA ILE A 15 2.489 1.578 4.688 1.00 0.00 H new ATOM 0 HB ILE A 15 2.155 0.257 2.671 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.796 0.573 3.303 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.048 1.226 1.913 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.247 -1.777 3.724 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.337 -0.901 4.824 1.00 0.00 H new ATOM 0 HG23 ILE A 15 0.575 -0.791 5.044 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.181 -0.799 1.320 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.572 -1.054 1.142 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.286 -1.717 2.554 1.00 0.00 H new ATOM 261 N ARG A 16 0.396 3.607 3.343 1.00 0.00 N ATOM 262 CA ARG A 16 0.296 4.809 2.548 1.00 0.00 C ATOM 263 C ARG A 16 0.898 5.967 3.333 1.00 0.00 C ATOM 264 O ARG A 16 0.869 7.114 2.889 1.00 0.00 O ATOM 265 CB ARG A 16 -1.158 5.105 2.178 1.00 0.00 C ATOM 266 CG ARG A 16 -1.312 6.237 1.175 1.00 0.00 C ATOM 267 CD ARG A 16 -2.755 6.384 0.720 1.00 0.00 C ATOM 268 NE ARG A 16 -3.466 7.413 1.474 1.00 0.00 N ATOM 269 CZ ARG A 16 -4.687 7.847 1.167 1.00 0.00 C ATOM 270 NH1 ARG A 16 -5.335 7.345 0.123 1.00 0.00 N ATOM 271 NH2 ARG A 16 -5.262 8.786 1.907 1.00 0.00 N ATOM 0 H ARG A 16 -0.412 3.411 3.934 1.00 0.00 H new ATOM 0 HA ARG A 16 0.846 4.671 1.617 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.611 4.203 1.767 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.711 5.355 3.083 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.974 7.171 1.624 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -0.674 6.049 0.311 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.777 6.632 -0.341 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.270 5.430 0.835 1.00 0.00 H new ATOM 0 HE ARG A 16 -3.000 7.823 2.283 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -4.898 6.623 -0.449 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -6.270 7.682 -0.107 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -4.769 9.175 2.711 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -6.197 9.119 1.672 1.00 0.00 H new ATOM 285 N GLU A 17 1.441 5.649 4.515 1.00 0.00 N ATOM 286 CA GLU A 17 2.050 6.651 5.371 1.00 0.00 C ATOM 287 C GLU A 17 3.570 6.478 5.436 1.00 0.00 C ATOM 288 O GLU A 17 4.299 7.429 5.716 1.00 0.00 O ATOM 289 CB GLU A 17 1.427 6.572 6.767 1.00 0.00 C ATOM 290 CG GLU A 17 2.435 6.428 7.900 1.00 0.00 C ATOM 291 CD GLU A 17 1.795 6.550 9.269 1.00 0.00 C ATOM 292 OE1 GLU A 17 1.604 7.693 9.736 1.00 0.00 O ATOM 293 OE2 GLU A 17 1.485 5.502 9.875 1.00 0.00 O ATOM 0 H GLU A 17 1.466 4.702 4.893 1.00 0.00 H new ATOM 0 HA GLU A 17 1.858 7.638 4.950 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.833 7.470 6.938 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.741 5.725 6.798 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.931 5.460 7.820 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.206 7.191 7.794 1.00 0.00 H new ATOM 300 N TYR A 18 4.038 5.272 5.158 1.00 0.00 N ATOM 301 CA TYR A 18 5.469 4.992 5.165 1.00 0.00 C ATOM 302 C TYR A 18 6.018 5.046 3.739 1.00 0.00 C ATOM 303 O TYR A 18 7.188 5.364 3.528 1.00 0.00 O ATOM 304 CB TYR A 18 5.743 3.611 5.782 1.00 0.00 C ATOM 305 CG TYR A 18 5.594 2.505 4.775 1.00 0.00 C ATOM 306 CD1 TYR A 18 4.436 2.417 4.045 1.00 0.00 C ATOM 307 CD2 TYR A 18 6.602 1.588 4.525 1.00 0.00 C ATOM 308 CE1 TYR A 18 4.259 1.463 3.096 1.00 0.00 C ATOM 309 CE2 TYR A 18 6.440 0.612 3.560 1.00 0.00 C ATOM 310 CZ TYR A 18 5.262 0.553 2.842 1.00 0.00 C ATOM 311 OH TYR A 18 5.088 -0.415 1.880 1.00 0.00 O ATOM 0 H TYR A 18 3.451 4.471 4.925 1.00 0.00 H new ATOM 0 HA TYR A 18 5.970 5.748 5.769 1.00 0.00 H new ATOM 0 HB2 TYR A 18 6.752 3.592 6.195 1.00 0.00 H new ATOM 0 HB3 TYR A 18 5.056 3.441 6.611 1.00 0.00 H new ATOM 0 HD1 TYR A 18 3.643 3.126 4.231 1.00 0.00 H new ATOM 0 HD2 TYR A 18 7.522 1.636 5.089 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.334 1.417 2.541 1.00 0.00 H new ATOM 0 HE2 TYR A 18 7.229 -0.100 3.369 1.00 0.00 H new ATOM 0 HH TYR A 18 5.892 -0.973 1.828 1.00 0.00 H new ATOM 321 N ARG A 19 5.160 4.747 2.760 1.00 0.00 N ATOM 322 CA ARG A 19 5.563 4.780 1.361 1.00 0.00 C ATOM 323 C ARG A 19 5.492 6.209 0.858 1.00 0.00 C ATOM 324 O ARG A 19 6.264 6.626 -0.005 1.00 0.00 O ATOM 325 CB ARG A 19 4.661 3.876 0.518 1.00 0.00 C ATOM 326 CG ARG A 19 5.289 3.453 -0.801 1.00 0.00 C ATOM 327 CD ARG A 19 5.664 1.980 -0.797 1.00 0.00 C ATOM 328 NE ARG A 19 6.602 1.650 -1.867 1.00 0.00 N ATOM 329 CZ ARG A 19 7.898 1.955 -1.838 1.00 0.00 C ATOM 330 NH1 ARG A 19 8.412 2.595 -0.796 1.00 0.00 N ATOM 331 NH2 ARG A 19 8.680 1.617 -2.853 1.00 0.00 N ATOM 0 H ARG A 19 4.187 4.481 2.914 1.00 0.00 H new ATOM 0 HA ARG A 19 6.585 4.412 1.274 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.412 2.985 1.095 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.725 4.397 0.315 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.592 3.649 -1.616 1.00 0.00 H new ATOM 0 HG3 ARG A 19 6.178 4.055 -0.991 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.106 1.721 0.165 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.763 1.376 -0.906 1.00 0.00 H new ATOM 0 HE ARG A 19 6.243 1.157 -2.685 1.00 0.00 H new ATOM 0 HH11 ARG A 19 7.814 2.856 -0.012 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.405 2.826 -0.779 1.00 0.00 H new ATOM 0 HH21 ARG A 19 8.289 1.124 -3.656 1.00 0.00 H new ATOM 0 HH22 ARG A 19 9.673 1.850 -2.832 1.00 0.00 H new ATOM 345 N THR A 20 4.564 6.959 1.437 1.00 0.00 N ATOM 346 CA THR A 20 4.375 8.358 1.098 1.00 0.00 C ATOM 347 C THR A 20 5.657 9.140 1.364 1.00 0.00 C ATOM 348 O THR A 20 6.011 10.048 0.611 1.00 0.00 O ATOM 349 CB THR A 20 3.238 8.919 1.945 1.00 0.00 C ATOM 350 OG1 THR A 20 3.320 10.330 2.046 1.00 0.00 O ATOM 351 CG2 THR A 20 3.242 8.351 3.336 1.00 0.00 C ATOM 0 H THR A 20 3.924 6.614 2.152 1.00 0.00 H new ATOM 0 HA THR A 20 4.128 8.449 0.040 1.00 0.00 H new ATOM 0 HB THR A 20 2.315 8.633 1.440 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.578 10.662 2.593 1.00 0.00 H new ATOM 0 HG21 THR A 20 2.416 8.777 3.905 1.00 0.00 H new ATOM 0 HG22 THR A 20 3.128 7.268 3.287 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.185 8.595 3.826 1.00 0.00 H new ATOM 359 N LYS A 21 6.347 8.779 2.446 1.00 0.00 N ATOM 360 CA LYS A 21 7.590 9.447 2.814 1.00 0.00 C ATOM 361 C LYS A 21 8.647 9.268 1.729 1.00 0.00 C ATOM 362 O LYS A 21 9.506 10.130 1.537 1.00 0.00 O ATOM 363 CB LYS A 21 8.111 8.902 4.146 1.00 0.00 C ATOM 364 CG LYS A 21 7.688 9.730 5.349 1.00 0.00 C ATOM 365 CD LYS A 21 6.177 9.868 5.427 1.00 0.00 C ATOM 366 CE LYS A 21 5.702 9.983 6.866 1.00 0.00 C ATOM 367 NZ LYS A 21 4.530 10.894 6.993 1.00 0.00 N ATOM 0 H LYS A 21 6.066 8.030 3.079 1.00 0.00 H new ATOM 0 HA LYS A 21 7.383 10.512 2.921 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.755 7.880 4.275 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.200 8.858 4.110 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.059 9.264 6.262 1.00 0.00 H new ATOM 0 HG3 LYS A 21 8.142 10.719 5.289 1.00 0.00 H new ATOM 0 HD2 LYS A 21 5.862 10.748 4.867 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.707 9.005 4.955 1.00 0.00 H new ATOM 0 HE2 LYS A 21 5.436 8.995 7.241 1.00 0.00 H new ATOM 0 HE3 LYS A 21 6.517 10.351 7.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.237 10.945 7.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.791 11.844 6.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 3.743 10.530 6.419 1.00 0.00 H new ATOM 381 N ARG A 22 8.578 8.146 1.020 1.00 0.00 N ATOM 382 CA ARG A 22 9.528 7.857 -0.047 1.00 0.00 C ATOM 383 C ARG A 22 8.863 7.973 -1.415 1.00 0.00 C ATOM 384 O ARG A 22 9.318 7.374 -2.390 1.00 0.00 O ATOM 385 CB ARG A 22 10.114 6.454 0.130 1.00 0.00 C ATOM 386 CG ARG A 22 10.532 6.146 1.559 1.00 0.00 C ATOM 387 CD ARG A 22 10.900 4.680 1.726 1.00 0.00 C ATOM 388 NE ARG A 22 11.536 4.420 3.016 1.00 0.00 N ATOM 389 CZ ARG A 22 12.814 4.682 3.278 1.00 0.00 C ATOM 390 NH1 ARG A 22 13.595 5.213 2.345 1.00 0.00 N ATOM 391 NH2 ARG A 22 13.313 4.414 4.477 1.00 0.00 N ATOM 0 H ARG A 22 7.874 7.422 1.165 1.00 0.00 H new ATOM 0 HA ARG A 22 10.333 8.590 0.009 1.00 0.00 H new ATOM 0 HB2 ARG A 22 9.377 5.718 -0.191 1.00 0.00 H new ATOM 0 HB3 ARG A 22 10.979 6.345 -0.524 1.00 0.00 H new ATOM 0 HG2 ARG A 22 11.383 6.770 1.833 1.00 0.00 H new ATOM 0 HG3 ARG A 22 9.719 6.398 2.240 1.00 0.00 H new ATOM 0 HD2 ARG A 22 10.003 4.068 1.634 1.00 0.00 H new ATOM 0 HD3 ARG A 22 11.573 4.381 0.923 1.00 0.00 H new ATOM 0 HE ARG A 22 10.967 4.014 3.759 1.00 0.00 H new ATOM 0 HH11 ARG A 22 13.216 5.422 1.421 1.00 0.00 H new ATOM 0 HH12 ARG A 22 14.574 5.412 2.552 1.00 0.00 H new ATOM 0 HH21 ARG A 22 12.717 4.007 5.198 1.00 0.00 H new ATOM 0 HH22 ARG A 22 14.293 4.615 4.678 1.00 0.00 H new ATOM 405 N GLN A 23 7.783 8.747 -1.482 1.00 0.00 N ATOM 406 CA GLN A 23 7.059 8.940 -2.733 1.00 0.00 C ATOM 407 C GLN A 23 7.508 10.220 -3.430 1.00 0.00 C ATOM 408 O GLN A 23 6.693 10.951 -3.993 1.00 0.00 O ATOM 409 CB GLN A 23 5.552 8.986 -2.469 1.00 0.00 C ATOM 410 CG GLN A 23 4.732 8.175 -3.460 1.00 0.00 C ATOM 411 CD GLN A 23 5.227 6.748 -3.605 1.00 0.00 C ATOM 412 OE1 GLN A 23 5.258 6.198 -4.706 1.00 0.00 O ATOM 413 NE2 GLN A 23 5.617 6.140 -2.491 1.00 0.00 N ATOM 0 H GLN A 23 7.391 9.250 -0.686 1.00 0.00 H new ATOM 0 HA GLN A 23 7.280 8.098 -3.388 1.00 0.00 H new ATOM 0 HB2 GLN A 23 5.357 8.617 -1.462 1.00 0.00 H new ATOM 0 HB3 GLN A 23 5.219 10.023 -2.498 1.00 0.00 H new ATOM 0 HG2 GLN A 23 3.691 8.162 -3.138 1.00 0.00 H new ATOM 0 HG3 GLN A 23 4.759 8.665 -4.433 1.00 0.00 H new ATOM 0 HE21 GLN A 23 5.575 6.633 -1.599 1.00 0.00 H new ATOM 0 HE22 GLN A 23 5.959 5.180 -2.527 1.00 0.00 H new ATOM 422 N THR A 24 8.809 10.486 -3.387 1.00 0.00 N ATOM 423 CA THR A 24 9.368 11.677 -4.015 1.00 0.00 C ATOM 424 C THR A 24 10.068 11.321 -5.323 1.00 0.00 C ATOM 425 O THR A 24 11.297 11.254 -5.384 1.00 0.00 O ATOM 426 CB THR A 24 10.350 12.367 -3.068 1.00 0.00 C ATOM 427 OG1 THR A 24 11.058 13.393 -3.739 1.00 0.00 O ATOM 428 CG2 THR A 24 11.369 11.422 -2.469 1.00 0.00 C ATOM 0 H THR A 24 9.497 9.892 -2.923 1.00 0.00 H new ATOM 0 HA THR A 24 8.548 12.361 -4.235 1.00 0.00 H new ATOM 0 HB THR A 24 9.737 12.772 -2.263 1.00 0.00 H new ATOM 0 HG1 THR A 24 11.680 13.823 -3.115 1.00 0.00 H new ATOM 0 HG21 THR A 24 12.034 11.976 -1.807 1.00 0.00 H new ATOM 0 HG22 THR A 24 10.856 10.646 -1.901 1.00 0.00 H new ATOM 0 HG23 THR A 24 11.952 10.962 -3.267 1.00 0.00 H new ATOM 436 N SER A 25 9.279 11.091 -6.368 1.00 0.00 N ATOM 437 CA SER A 25 9.824 10.739 -7.674 1.00 0.00 C ATOM 438 C SER A 25 10.419 11.961 -8.366 1.00 0.00 C ATOM 439 O SER A 25 11.635 12.155 -8.365 1.00 0.00 O ATOM 440 CB SER A 25 8.736 10.115 -8.551 1.00 0.00 C ATOM 441 OG SER A 25 8.876 8.706 -8.614 1.00 0.00 O ATOM 0 H SER A 25 8.261 11.142 -6.336 1.00 0.00 H new ATOM 0 HA SER A 25 10.621 10.011 -7.524 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.754 10.368 -8.152 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.790 10.534 -9.556 1.00 0.00 H new ATOM 0 HG SER A 25 8.399 8.365 -9.399 1.00 0.00 H new ATOM 447 N GLY A 26 9.558 12.784 -8.959 1.00 0.00 N ATOM 448 CA GLY A 26 10.025 13.973 -9.645 1.00 0.00 C ATOM 449 C GLY A 26 8.894 14.885 -10.077 1.00 0.00 C ATOM 450 O GLY A 26 8.951 16.096 -9.866 1.00 0.00 O ATOM 0 H GLY A 26 8.547 12.648 -8.976 1.00 0.00 H new ATOM 0 HA2 GLY A 26 10.699 14.524 -8.989 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.603 13.678 -10.521 1.00 0.00 H new ATOM 454 N GLY A 27 7.863 14.306 -10.687 1.00 0.00 N ATOM 455 CA GLY A 27 6.735 15.099 -11.141 1.00 0.00 C ATOM 456 C GLY A 27 5.606 14.254 -11.704 1.00 0.00 C ATOM 457 O GLY A 27 4.496 14.270 -11.174 1.00 0.00 O ATOM 0 H GLY A 27 7.789 13.306 -10.874 1.00 0.00 H new ATOM 0 HA2 GLY A 27 6.357 15.693 -10.309 1.00 0.00 H new ATOM 0 HA3 GLY A 27 7.074 15.799 -11.905 1.00 0.00 H new ATOM 461 N PRO A 28 5.857 13.501 -12.792 1.00 0.00 N ATOM 462 CA PRO A 28 4.840 12.652 -13.421 1.00 0.00 C ATOM 463 C PRO A 28 4.102 11.780 -12.409 1.00 0.00 C ATOM 464 O PRO A 28 2.957 12.061 -12.056 1.00 0.00 O ATOM 465 CB PRO A 28 5.640 11.783 -14.408 1.00 0.00 C ATOM 466 CG PRO A 28 7.081 12.044 -14.105 1.00 0.00 C ATOM 467 CD PRO A 28 7.140 13.414 -13.498 1.00 0.00 C ATOM 0 HA PRO A 28 4.062 13.246 -13.901 1.00 0.00 H new ATOM 0 HB2 PRO A 28 5.399 10.727 -14.283 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.404 12.044 -15.439 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.476 11.296 -13.417 1.00 0.00 H new ATOM 0 HG3 PRO A 28 7.685 11.994 -15.011 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.986 13.521 -12.819 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.240 14.190 -14.256 1.00 0.00 H new ATOM 475 N VAL A 29 4.759 10.721 -11.945 1.00 0.00 N ATOM 476 CA VAL A 29 4.157 9.816 -10.975 1.00 0.00 C ATOM 477 C VAL A 29 4.923 9.840 -9.654 1.00 0.00 C ATOM 478 O VAL A 29 6.091 10.225 -9.612 1.00 0.00 O ATOM 479 CB VAL A 29 4.093 8.371 -11.517 1.00 0.00 C ATOM 480 CG1 VAL A 29 5.456 7.694 -11.446 1.00 0.00 C ATOM 481 CG2 VAL A 29 3.047 7.564 -10.762 1.00 0.00 C ATOM 0 H VAL A 29 5.707 10.470 -12.225 1.00 0.00 H new ATOM 0 HA VAL A 29 3.139 10.164 -10.798 1.00 0.00 H new ATOM 0 HB VAL A 29 3.801 8.417 -12.566 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.379 6.679 -11.834 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.173 8.257 -12.043 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.793 7.661 -10.410 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.016 6.549 -11.157 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.305 7.534 -9.703 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.070 8.031 -10.884 1.00 0.00 H new ATOM 491 N ASP A 30 4.258 9.432 -8.578 1.00 0.00 N ATOM 492 CA ASP A 30 4.877 9.415 -7.258 1.00 0.00 C ATOM 493 C ASP A 30 5.315 10.820 -6.857 1.00 0.00 C ATOM 494 O ASP A 30 6.457 11.037 -6.452 1.00 0.00 O ATOM 495 CB ASP A 30 6.078 8.467 -7.249 1.00 0.00 C ATOM 496 CG ASP A 30 5.665 7.008 -7.294 1.00 0.00 C ATOM 497 OD1 ASP A 30 4.483 6.717 -7.017 1.00 0.00 O ATOM 498 OD2 ASP A 30 6.523 6.158 -7.607 1.00 0.00 O ATOM 0 H ASP A 30 3.291 9.109 -8.594 1.00 0.00 H new ATOM 0 HA ASP A 30 4.142 9.060 -6.536 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.717 8.687 -8.104 1.00 0.00 H new ATOM 0 HB3 ASP A 30 6.672 8.646 -6.353 1.00 0.00 H new ATOM 503 N ALA A 31 4.397 11.773 -6.985 1.00 0.00 N ATOM 504 CA ALA A 31 4.687 13.163 -6.648 1.00 0.00 C ATOM 505 C ALA A 31 3.655 13.746 -5.682 1.00 0.00 C ATOM 506 O ALA A 31 3.814 14.870 -5.208 1.00 0.00 O ATOM 507 CB ALA A 31 4.740 13.999 -7.915 1.00 0.00 C ATOM 0 H ALA A 31 3.447 11.609 -7.319 1.00 0.00 H new ATOM 0 HA ALA A 31 5.655 13.187 -6.148 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.957 15.036 -7.658 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.522 13.617 -8.571 1.00 0.00 H new ATOM 0 HB3 ALA A 31 3.779 13.945 -8.427 1.00 0.00 H new ATOM 513 N GLY A 32 2.600 12.988 -5.395 1.00 0.00 N ATOM 514 CA GLY A 32 1.575 13.470 -4.492 1.00 0.00 C ATOM 515 C GLY A 32 0.204 13.643 -5.137 1.00 0.00 C ATOM 516 O GLY A 32 -0.779 13.839 -4.422 1.00 0.00 O ATOM 0 H GLY A 32 2.439 12.053 -5.771 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.486 12.775 -3.657 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.892 14.427 -4.078 1.00 0.00 H new ATOM 520 N PRO A 33 0.079 13.585 -6.481 1.00 0.00 N ATOM 521 CA PRO A 33 -1.216 13.752 -7.141 1.00 0.00 C ATOM 522 C PRO A 33 -2.072 12.488 -7.060 1.00 0.00 C ATOM 523 O PRO A 33 -2.194 11.893 -5.989 1.00 0.00 O ATOM 524 CB PRO A 33 -0.820 14.110 -8.575 1.00 0.00 C ATOM 525 CG PRO A 33 0.467 13.400 -8.797 1.00 0.00 C ATOM 526 CD PRO A 33 1.166 13.363 -7.461 1.00 0.00 C ATOM 0 HA PRO A 33 -1.844 14.512 -6.676 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -1.579 13.788 -9.288 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -0.705 15.187 -8.697 1.00 0.00 H new ATOM 0 HG2 PRO A 33 0.295 12.392 -9.174 1.00 0.00 H new ATOM 0 HG3 PRO A 33 1.074 13.918 -9.539 1.00 0.00 H new ATOM 0 HD2 PRO A 33 1.662 12.407 -7.297 1.00 0.00 H new ATOM 0 HD3 PRO A 33 1.932 14.136 -7.390 1.00 0.00 H new ATOM 534 N GLU A 34 -2.678 12.078 -8.173 1.00 0.00 N ATOM 535 CA GLU A 34 -3.519 10.891 -8.170 1.00 0.00 C ATOM 536 C GLU A 34 -2.743 9.667 -8.629 1.00 0.00 C ATOM 537 O GLU A 34 -3.310 8.709 -9.154 1.00 0.00 O ATOM 538 CB GLU A 34 -4.754 11.100 -9.046 1.00 0.00 C ATOM 539 CG GLU A 34 -5.483 12.406 -8.772 1.00 0.00 C ATOM 540 CD GLU A 34 -5.186 13.468 -9.812 1.00 0.00 C ATOM 541 OE1 GLU A 34 -4.029 13.537 -10.277 1.00 0.00 O ATOM 542 OE2 GLU A 34 -6.112 14.231 -10.161 1.00 0.00 O ATOM 0 H GLU A 34 -2.602 12.546 -9.076 1.00 0.00 H new ATOM 0 HA GLU A 34 -3.847 10.719 -7.145 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -4.454 11.074 -10.094 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -5.443 10.270 -8.891 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -6.557 12.220 -8.744 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -5.198 12.777 -7.787 1.00 0.00 H new ATOM 549 N TYR A 35 -1.445 9.702 -8.385 1.00 0.00 N ATOM 550 CA TYR A 35 -0.556 8.604 -8.716 1.00 0.00 C ATOM 551 C TYR A 35 -0.801 7.431 -7.769 1.00 0.00 C ATOM 552 O TYR A 35 -0.157 6.397 -7.888 1.00 0.00 O ATOM 553 CB TYR A 35 0.881 9.063 -8.533 1.00 0.00 C ATOM 554 CG TYR A 35 1.196 9.174 -7.070 1.00 0.00 C ATOM 555 CD1 TYR A 35 0.767 10.266 -6.339 1.00 0.00 C ATOM 556 CD2 TYR A 35 1.847 8.149 -6.410 1.00 0.00 C ATOM 557 CE1 TYR A 35 0.982 10.341 -4.986 1.00 0.00 C ATOM 558 CE2 TYR A 35 2.079 8.213 -5.056 1.00 0.00 C ATOM 559 CZ TYR A 35 1.642 9.313 -4.341 1.00 0.00 C ATOM 560 OH TYR A 35 1.860 9.382 -2.984 1.00 0.00 O ATOM 0 H TYR A 35 -0.976 10.497 -7.950 1.00 0.00 H new ATOM 0 HA TYR A 35 -0.739 8.295 -9.745 1.00 0.00 H new ATOM 0 HB2 TYR A 35 1.562 8.357 -9.008 1.00 0.00 H new ATOM 0 HB3 TYR A 35 1.030 10.026 -9.021 1.00 0.00 H new ATOM 0 HD1 TYR A 35 0.254 11.073 -6.841 1.00 0.00 H new ATOM 0 HD2 TYR A 35 2.179 7.285 -6.966 1.00 0.00 H new ATOM 0 HE1 TYR A 35 0.637 11.199 -4.428 1.00 0.00 H new ATOM 0 HE2 TYR A 35 2.599 7.410 -4.555 1.00 0.00 H new ATOM 0 HH TYR A 35 1.298 8.721 -2.528 1.00 0.00 H new ATOM 570 N GLN A 36 -1.711 7.616 -6.806 1.00 0.00 N ATOM 571 CA GLN A 36 -2.020 6.582 -5.817 1.00 0.00 C ATOM 572 C GLN A 36 -2.065 5.200 -6.457 1.00 0.00 C ATOM 573 O GLN A 36 -1.790 4.192 -5.807 1.00 0.00 O ATOM 574 CB GLN A 36 -3.356 6.883 -5.136 1.00 0.00 C ATOM 575 CG GLN A 36 -3.352 8.173 -4.333 1.00 0.00 C ATOM 576 CD GLN A 36 -2.262 8.200 -3.280 1.00 0.00 C ATOM 577 OE1 GLN A 36 -1.928 7.174 -2.688 1.00 0.00 O ATOM 578 NE2 GLN A 36 -1.699 9.380 -3.042 1.00 0.00 N ATOM 0 H GLN A 36 -2.247 8.476 -6.692 1.00 0.00 H new ATOM 0 HA GLN A 36 -1.226 6.586 -5.070 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -4.137 6.939 -5.895 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -3.613 6.055 -4.476 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -3.220 9.017 -5.009 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -4.321 8.300 -3.851 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -2.007 10.205 -3.556 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -0.959 9.461 -2.345 1.00 0.00 H new ATOM 587 N GLN A 37 -2.409 5.167 -7.735 1.00 0.00 N ATOM 588 CA GLN A 37 -2.487 3.913 -8.472 1.00 0.00 C ATOM 589 C GLN A 37 -1.099 3.310 -8.693 1.00 0.00 C ATOM 590 O GLN A 37 -0.973 2.120 -8.979 1.00 0.00 O ATOM 591 CB GLN A 37 -3.184 4.127 -9.816 1.00 0.00 C ATOM 592 CG GLN A 37 -4.036 2.947 -10.255 1.00 0.00 C ATOM 593 CD GLN A 37 -5.163 3.353 -11.183 1.00 0.00 C ATOM 594 OE1 GLN A 37 -4.969 3.487 -12.391 1.00 0.00 O ATOM 595 NE2 GLN A 37 -6.350 3.553 -10.621 1.00 0.00 N ATOM 0 H GLN A 37 -2.639 5.995 -8.285 1.00 0.00 H new ATOM 0 HA GLN A 37 -3.070 3.213 -7.874 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -3.813 5.015 -9.752 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -2.431 4.324 -10.579 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -3.404 2.214 -10.757 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -4.454 2.458 -9.375 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -6.465 3.430 -9.615 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -7.146 3.829 -11.196 1.00 0.00 H new ATOM 604 N ASP A 38 -0.059 4.130 -8.552 1.00 0.00 N ATOM 605 CA ASP A 38 1.308 3.658 -8.728 1.00 0.00 C ATOM 606 C ASP A 38 1.895 3.240 -7.388 1.00 0.00 C ATOM 607 O ASP A 38 2.684 2.300 -7.304 1.00 0.00 O ATOM 608 CB ASP A 38 2.172 4.747 -9.368 1.00 0.00 C ATOM 609 CG ASP A 38 3.103 4.197 -10.431 1.00 0.00 C ATOM 610 OD1 ASP A 38 2.606 3.554 -11.379 1.00 0.00 O ATOM 611 OD2 ASP A 38 4.328 4.409 -10.314 1.00 0.00 O ATOM 0 H ASP A 38 -0.139 5.119 -8.317 1.00 0.00 H new ATOM 0 HA ASP A 38 1.294 2.793 -9.391 1.00 0.00 H new ATOM 0 HB2 ASP A 38 1.526 5.505 -9.811 1.00 0.00 H new ATOM 0 HB3 ASP A 38 2.760 5.242 -8.595 1.00 0.00 H new ATOM 616 N LEU A 39 1.486 3.943 -6.338 1.00 0.00 N ATOM 617 CA LEU A 39 1.949 3.648 -4.992 1.00 0.00 C ATOM 618 C LEU A 39 1.100 2.540 -4.379 1.00 0.00 C ATOM 619 O LEU A 39 1.581 1.755 -3.561 1.00 0.00 O ATOM 620 CB LEU A 39 1.903 4.918 -4.130 1.00 0.00 C ATOM 621 CG LEU A 39 1.687 4.700 -2.630 1.00 0.00 C ATOM 622 CD1 LEU A 39 2.456 5.735 -1.824 1.00 0.00 C ATOM 623 CD2 LEU A 39 0.204 4.757 -2.296 1.00 0.00 C ATOM 0 H LEU A 39 0.832 4.724 -6.396 1.00 0.00 H new ATOM 0 HA LEU A 39 2.982 3.302 -5.035 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.838 5.461 -4.268 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.104 5.559 -4.503 1.00 0.00 H new ATOM 0 HG LEU A 39 2.064 3.712 -2.366 1.00 0.00 H new ATOM 0 HD11 LEU A 39 2.290 5.564 -0.760 1.00 0.00 H new ATOM 0 HD12 LEU A 39 3.520 5.650 -2.044 1.00 0.00 H new ATOM 0 HD13 LEU A 39 2.109 6.734 -2.089 1.00 0.00 H new ATOM 0 HD21 LEU A 39 0.066 4.600 -1.226 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -0.194 5.733 -2.574 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.323 3.979 -2.848 1.00 0.00 H new ATOM 635 N ASP A 40 -0.161 2.466 -4.798 1.00 0.00 N ATOM 636 CA ASP A 40 -1.063 1.437 -4.307 1.00 0.00 C ATOM 637 C ASP A 40 -0.780 0.116 -5.016 1.00 0.00 C ATOM 638 O ASP A 40 -1.065 -0.958 -4.491 1.00 0.00 O ATOM 639 CB ASP A 40 -2.521 1.848 -4.525 1.00 0.00 C ATOM 640 CG ASP A 40 -2.937 2.997 -3.628 1.00 0.00 C ATOM 641 OD1 ASP A 40 -2.477 3.043 -2.468 1.00 0.00 O ATOM 642 OD2 ASP A 40 -3.723 3.853 -4.087 1.00 0.00 O ATOM 0 H ASP A 40 -0.577 3.106 -5.475 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.897 1.312 -3.237 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -2.663 2.134 -5.567 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -3.169 0.992 -4.338 1.00 0.00 H new ATOM 647 N ARG A 41 -0.203 0.210 -6.215 1.00 0.00 N ATOM 648 CA ARG A 41 0.136 -0.970 -6.999 1.00 0.00 C ATOM 649 C ARG A 41 1.277 -1.735 -6.337 1.00 0.00 C ATOM 650 O ARG A 41 1.216 -2.955 -6.192 1.00 0.00 O ATOM 651 CB ARG A 41 0.527 -0.563 -8.422 1.00 0.00 C ATOM 652 CG ARG A 41 1.005 -1.722 -9.285 1.00 0.00 C ATOM 653 CD ARG A 41 2.340 -1.414 -9.943 1.00 0.00 C ATOM 654 NE ARG A 41 2.398 -1.906 -11.318 1.00 0.00 N ATOM 655 CZ ARG A 41 1.633 -1.445 -12.304 1.00 0.00 C ATOM 656 NH1 ARG A 41 0.749 -0.481 -12.073 1.00 0.00 N ATOM 657 NH2 ARG A 41 1.749 -1.947 -13.526 1.00 0.00 N ATOM 0 H ARG A 41 0.038 1.095 -6.662 1.00 0.00 H new ATOM 0 HA ARG A 41 -0.737 -1.620 -7.047 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -0.331 -0.094 -8.904 1.00 0.00 H new ATOM 0 HB3 ARG A 41 1.315 0.188 -8.371 1.00 0.00 H new ATOM 0 HG2 ARG A 41 1.099 -2.619 -8.672 1.00 0.00 H new ATOM 0 HG3 ARG A 41 0.261 -1.937 -10.052 1.00 0.00 H new ATOM 0 HD2 ARG A 41 2.508 -0.337 -9.936 1.00 0.00 H new ATOM 0 HD3 ARG A 41 3.144 -1.866 -9.362 1.00 0.00 H new ATOM 0 HE ARG A 41 3.065 -2.647 -11.535 1.00 0.00 H new ATOM 0 HH11 ARG A 41 0.654 -0.090 -11.136 1.00 0.00 H new ATOM 0 HH12 ARG A 41 0.165 -0.132 -12.833 1.00 0.00 H new ATOM 0 HH21 ARG A 41 2.425 -2.688 -13.711 1.00 0.00 H new ATOM 0 HH22 ARG A 41 1.162 -1.592 -14.281 1.00 0.00 H new ATOM 671 N GLU A 42 2.313 -1.008 -5.923 1.00 0.00 N ATOM 672 CA GLU A 42 3.455 -1.627 -5.262 1.00 0.00 C ATOM 673 C GLU A 42 3.049 -2.122 -3.881 1.00 0.00 C ATOM 674 O GLU A 42 3.503 -3.170 -3.421 1.00 0.00 O ATOM 675 CB GLU A 42 4.613 -0.635 -5.147 1.00 0.00 C ATOM 676 CG GLU A 42 5.973 -1.298 -5.007 1.00 0.00 C ATOM 677 CD GLU A 42 6.625 -1.580 -6.346 1.00 0.00 C ATOM 678 OE1 GLU A 42 6.319 -0.859 -7.319 1.00 0.00 O ATOM 679 OE2 GLU A 42 7.443 -2.521 -6.422 1.00 0.00 O ATOM 0 H GLU A 42 2.383 0.004 -6.034 1.00 0.00 H new ATOM 0 HA GLU A 42 3.787 -2.475 -5.861 1.00 0.00 H new ATOM 0 HB2 GLU A 42 4.620 0.006 -6.029 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.443 0.010 -4.285 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.627 -0.656 -4.417 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.863 -2.233 -4.457 1.00 0.00 H new ATOM 686 N LEU A 43 2.174 -1.361 -3.235 1.00 0.00 N ATOM 687 CA LEU A 43 1.676 -1.711 -1.913 1.00 0.00 C ATOM 688 C LEU A 43 0.672 -2.850 -2.020 1.00 0.00 C ATOM 689 O LEU A 43 0.569 -3.690 -1.127 1.00 0.00 O ATOM 690 CB LEU A 43 1.022 -0.493 -1.265 1.00 0.00 C ATOM 691 CG LEU A 43 1.996 0.594 -0.810 1.00 0.00 C ATOM 692 CD1 LEU A 43 1.241 1.771 -0.207 1.00 0.00 C ATOM 693 CD2 LEU A 43 2.995 0.027 0.187 1.00 0.00 C ATOM 0 H LEU A 43 1.793 -0.492 -3.609 1.00 0.00 H new ATOM 0 HA LEU A 43 2.511 -2.036 -1.292 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.318 -0.056 -1.974 1.00 0.00 H new ATOM 0 HB3 LEU A 43 0.442 -0.825 -0.404 1.00 0.00 H new ATOM 0 HG LEU A 43 2.546 0.953 -1.680 1.00 0.00 H new ATOM 0 HD11 LEU A 43 1.951 2.534 0.111 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.566 2.191 -0.953 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.664 1.431 0.653 1.00 0.00 H new ATOM 0 HD21 LEU A 43 3.681 0.813 0.501 1.00 0.00 H new ATOM 0 HD22 LEU A 43 2.462 -0.359 1.056 1.00 0.00 H new ATOM 0 HD23 LEU A 43 3.558 -0.780 -0.281 1.00 0.00 H new ATOM 705 N PHE A 44 -0.055 -2.878 -3.129 1.00 0.00 N ATOM 706 CA PHE A 44 -1.041 -3.922 -3.370 1.00 0.00 C ATOM 707 C PHE A 44 -0.340 -5.269 -3.534 1.00 0.00 C ATOM 708 O PHE A 44 -0.923 -6.320 -3.269 1.00 0.00 O ATOM 709 CB PHE A 44 -1.872 -3.577 -4.614 1.00 0.00 C ATOM 710 CG PHE A 44 -2.432 -4.767 -5.342 1.00 0.00 C ATOM 711 CD1 PHE A 44 -3.331 -5.619 -4.721 1.00 0.00 C ATOM 712 CD2 PHE A 44 -2.058 -5.029 -6.650 1.00 0.00 C ATOM 713 CE1 PHE A 44 -3.847 -6.712 -5.392 1.00 0.00 C ATOM 714 CE2 PHE A 44 -2.569 -6.120 -7.326 1.00 0.00 C ATOM 715 CZ PHE A 44 -3.465 -6.963 -6.696 1.00 0.00 C ATOM 0 H PHE A 44 0.020 -2.188 -3.877 1.00 0.00 H new ATOM 0 HA PHE A 44 -1.716 -3.990 -2.517 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -2.696 -2.929 -4.316 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -1.250 -3.005 -5.303 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -3.632 -5.427 -3.702 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -1.359 -4.373 -7.147 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -4.548 -7.369 -4.898 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -2.269 -6.314 -8.345 1.00 0.00 H new ATOM 0 HZ PHE A 44 -3.866 -7.817 -7.222 1.00 0.00 H new ATOM 725 N LYS A 45 0.919 -5.226 -3.962 1.00 0.00 N ATOM 726 CA LYS A 45 1.701 -6.440 -4.149 1.00 0.00 C ATOM 727 C LYS A 45 1.887 -7.166 -2.820 1.00 0.00 C ATOM 728 O LYS A 45 2.030 -8.387 -2.786 1.00 0.00 O ATOM 729 CB LYS A 45 3.064 -6.105 -4.762 1.00 0.00 C ATOM 730 CG LYS A 45 3.218 -6.582 -6.197 1.00 0.00 C ATOM 731 CD LYS A 45 2.927 -5.467 -7.189 1.00 0.00 C ATOM 732 CE LYS A 45 4.092 -4.494 -7.290 1.00 0.00 C ATOM 733 NZ LYS A 45 5.122 -4.962 -8.258 1.00 0.00 N ATOM 0 H LYS A 45 1.417 -4.364 -4.185 1.00 0.00 H new ATOM 0 HA LYS A 45 1.161 -7.096 -4.831 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.213 -5.026 -4.728 1.00 0.00 H new ATOM 0 HB3 LYS A 45 3.848 -6.554 -4.152 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.231 -6.953 -6.352 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.542 -7.417 -6.378 1.00 0.00 H new ATOM 0 HD2 LYS A 45 2.723 -5.895 -8.170 1.00 0.00 H new ATOM 0 HD3 LYS A 45 2.029 -4.931 -6.882 1.00 0.00 H new ATOM 0 HE2 LYS A 45 3.723 -3.516 -7.597 1.00 0.00 H new ATOM 0 HE3 LYS A 45 4.547 -4.369 -6.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 5.899 -4.272 -8.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.493 -5.884 -7.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.694 -5.057 -9.201 1.00 0.00 H new ATOM 747 N LEU A 46 1.874 -6.406 -1.724 1.00 0.00 N ATOM 748 CA LEU A 46 2.034 -6.980 -0.396 1.00 0.00 C ATOM 749 C LEU A 46 0.940 -8.004 -0.126 1.00 0.00 C ATOM 750 O LEU A 46 1.220 -9.147 0.236 1.00 0.00 O ATOM 751 CB LEU A 46 1.996 -5.877 0.666 1.00 0.00 C ATOM 752 CG LEU A 46 3.361 -5.322 1.071 1.00 0.00 C ATOM 753 CD1 LEU A 46 4.286 -6.446 1.511 1.00 0.00 C ATOM 754 CD2 LEU A 46 3.975 -4.537 -0.078 1.00 0.00 C ATOM 0 H LEU A 46 1.754 -5.393 -1.734 1.00 0.00 H new ATOM 0 HA LEU A 46 3.001 -7.481 -0.349 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.383 -5.056 0.294 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.501 -6.267 1.555 1.00 0.00 H new ATOM 0 HG LEU A 46 3.224 -4.646 1.915 1.00 0.00 H new ATOM 0 HD11 LEU A 46 5.253 -6.031 1.795 1.00 0.00 H new ATOM 0 HD12 LEU A 46 3.848 -6.964 2.364 1.00 0.00 H new ATOM 0 HD13 LEU A 46 4.421 -7.149 0.689 1.00 0.00 H new ATOM 0 HD21 LEU A 46 4.947 -4.148 0.226 1.00 0.00 H new ATOM 0 HD22 LEU A 46 4.100 -5.192 -0.940 1.00 0.00 H new ATOM 0 HD23 LEU A 46 3.319 -3.708 -0.344 1.00 0.00 H new ATOM 766 N LYS A 47 -0.310 -7.588 -0.308 1.00 0.00 N ATOM 767 CA LYS A 47 -1.447 -8.472 -0.087 1.00 0.00 C ATOM 768 C LYS A 47 -1.301 -9.755 -0.901 1.00 0.00 C ATOM 769 O LYS A 47 -1.764 -10.819 -0.491 1.00 0.00 O ATOM 770 CB LYS A 47 -2.753 -7.764 -0.452 1.00 0.00 C ATOM 771 CG LYS A 47 -3.509 -7.226 0.751 1.00 0.00 C ATOM 772 CD LYS A 47 -2.693 -6.189 1.504 1.00 0.00 C ATOM 773 CE LYS A 47 -2.978 -4.783 1.003 1.00 0.00 C ATOM 774 NZ LYS A 47 -2.948 -4.707 -0.484 1.00 0.00 N ATOM 0 H LYS A 47 -0.560 -6.645 -0.608 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.472 -8.734 0.971 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.533 -6.940 -1.131 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.395 -8.459 -0.993 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.449 -6.782 0.423 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.761 -8.048 1.421 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -2.919 -6.250 2.569 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -1.631 -6.408 1.391 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -3.955 -4.460 1.363 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -2.242 -4.094 1.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -2.909 -3.711 -0.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -2.109 -5.207 -0.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -3.805 -5.150 -0.872 1.00 0.00 H new ATOM 788 N GLN A 48 -0.647 -9.646 -2.054 1.00 0.00 N ATOM 789 CA GLN A 48 -0.433 -10.798 -2.921 1.00 0.00 C ATOM 790 C GLN A 48 0.584 -11.749 -2.301 1.00 0.00 C ATOM 791 O GLN A 48 0.453 -12.968 -2.405 1.00 0.00 O ATOM 792 CB GLN A 48 0.041 -10.341 -4.305 1.00 0.00 C ATOM 793 CG GLN A 48 -0.982 -10.568 -5.409 1.00 0.00 C ATOM 794 CD GLN A 48 -2.384 -10.143 -5.011 1.00 0.00 C ATOM 795 OE1 GLN A 48 -3.364 -10.807 -5.347 1.00 0.00 O ATOM 796 NE2 GLN A 48 -2.485 -9.031 -4.292 1.00 0.00 N ATOM 0 H GLN A 48 -0.257 -8.773 -2.408 1.00 0.00 H new ATOM 0 HA GLN A 48 -1.379 -11.328 -3.033 1.00 0.00 H new ATOM 0 HB2 GLN A 48 0.287 -9.280 -4.263 1.00 0.00 H new ATOM 0 HB3 GLN A 48 0.959 -10.871 -4.558 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -0.679 -10.015 -6.298 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -0.990 -11.624 -5.678 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -1.646 -8.511 -4.036 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -3.402 -8.697 -3.996 1.00 0.00 H new ATOM 805 N MET A 49 1.589 -11.182 -1.642 1.00 0.00 N ATOM 806 CA MET A 49 2.619 -11.981 -0.987 1.00 0.00 C ATOM 807 C MET A 49 2.106 -12.495 0.351 1.00 0.00 C ATOM 808 O MET A 49 2.486 -13.573 0.805 1.00 0.00 O ATOM 809 CB MET A 49 3.905 -11.168 -0.775 1.00 0.00 C ATOM 810 CG MET A 49 4.031 -9.950 -1.678 1.00 0.00 C ATOM 811 SD MET A 49 5.730 -9.365 -1.825 1.00 0.00 S ATOM 812 CE MET A 49 5.478 -7.590 -1.811 1.00 0.00 C ATOM 0 H MET A 49 1.712 -10.174 -1.547 1.00 0.00 H new ATOM 0 HA MET A 49 2.854 -12.825 -1.635 1.00 0.00 H new ATOM 0 HB2 MET A 49 3.947 -10.841 0.264 1.00 0.00 H new ATOM 0 HB3 MET A 49 4.764 -11.819 -0.940 1.00 0.00 H new ATOM 0 HG2 MET A 49 3.649 -10.196 -2.669 1.00 0.00 H new ATOM 0 HG3 MET A 49 3.407 -9.147 -1.286 1.00 0.00 H new ATOM 0 HE1 MET A 49 5.997 -7.142 -2.658 1.00 0.00 H new ATOM 0 HE2 MET A 49 4.412 -7.373 -1.882 1.00 0.00 H new ATOM 0 HE3 MET A 49 5.872 -7.174 -0.884 1.00 0.00 H new ATOM 822 N TYR A 50 1.230 -11.710 0.973 1.00 0.00 N ATOM 823 CA TYR A 50 0.649 -12.076 2.257 1.00 0.00 C ATOM 824 C TYR A 50 -0.428 -13.138 2.074 1.00 0.00 C ATOM 825 O TYR A 50 -0.611 -14.006 2.927 1.00 0.00 O ATOM 826 CB TYR A 50 0.059 -10.840 2.939 1.00 0.00 C ATOM 827 CG TYR A 50 1.087 -9.998 3.658 1.00 0.00 C ATOM 828 CD1 TYR A 50 1.698 -10.461 4.817 1.00 0.00 C ATOM 829 CD2 TYR A 50 1.450 -8.743 3.180 1.00 0.00 C ATOM 830 CE1 TYR A 50 2.640 -9.700 5.480 1.00 0.00 C ATOM 831 CE2 TYR A 50 2.392 -7.976 3.838 1.00 0.00 C ATOM 832 CZ TYR A 50 2.984 -8.458 4.987 1.00 0.00 C ATOM 833 OH TYR A 50 3.923 -7.696 5.645 1.00 0.00 O ATOM 0 H TYR A 50 0.908 -10.815 0.606 1.00 0.00 H new ATOM 0 HA TYR A 50 1.436 -12.487 2.889 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -0.442 -10.226 2.190 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -0.702 -11.157 3.652 1.00 0.00 H new ATOM 0 HD1 TYR A 50 1.431 -11.433 5.206 1.00 0.00 H new ATOM 0 HD2 TYR A 50 0.988 -8.362 2.281 1.00 0.00 H new ATOM 0 HE1 TYR A 50 3.105 -10.075 6.380 1.00 0.00 H new ATOM 0 HE2 TYR A 50 2.664 -7.004 3.455 1.00 0.00 H new ATOM 0 HH TYR A 50 4.051 -6.850 5.167 1.00 0.00 H new ATOM 843 N GLY A 51 -1.136 -13.066 0.951 1.00 0.00 N ATOM 844 CA GLY A 51 -2.180 -14.032 0.673 1.00 0.00 C ATOM 845 C GLY A 51 -1.620 -15.393 0.312 1.00 0.00 C ATOM 846 O GLY A 51 -2.290 -16.413 0.482 1.00 0.00 O ATOM 0 H GLY A 51 -1.005 -12.356 0.230 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -2.826 -14.127 1.546 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -2.801 -13.668 -0.146 1.00 0.00 H new ATOM 850 N LYS A 52 -0.387 -15.411 -0.184 1.00 0.00 N ATOM 851 CA LYS A 52 0.266 -16.656 -0.567 1.00 0.00 C ATOM 852 C LYS A 52 0.690 -17.449 0.665 1.00 0.00 C ATOM 853 O LYS A 52 0.676 -18.680 0.658 1.00 0.00 O ATOM 854 CB LYS A 52 1.484 -16.369 -1.446 1.00 0.00 C ATOM 855 CG LYS A 52 1.126 -15.911 -2.851 1.00 0.00 C ATOM 856 CD LYS A 52 0.678 -17.076 -3.719 1.00 0.00 C ATOM 857 CE LYS A 52 1.806 -17.573 -4.608 1.00 0.00 C ATOM 858 NZ LYS A 52 1.898 -16.797 -5.875 1.00 0.00 N ATOM 0 H LYS A 52 0.180 -14.576 -0.330 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.449 -17.252 -1.133 1.00 0.00 H new ATOM 0 HB2 LYS A 52 2.095 -15.603 -0.968 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.095 -17.269 -1.511 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.331 -15.167 -2.801 1.00 0.00 H new ATOM 0 HG3 LYS A 52 1.989 -15.426 -3.308 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.327 -17.890 -3.085 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.165 -16.768 -4.337 1.00 0.00 H new ATOM 0 HE2 LYS A 52 2.751 -17.502 -4.069 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.649 -18.627 -4.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 2.679 -17.167 -6.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 1.006 -16.885 -6.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 2.073 -15.795 -5.657 1.00 0.00 H new ATOM 872 N ALA A 53 1.064 -16.736 1.725 1.00 0.00 N ATOM 873 CA ALA A 53 1.490 -17.379 2.961 1.00 0.00 C ATOM 874 C ALA A 53 0.282 -17.821 3.792 1.00 0.00 C ATOM 875 O ALA A 53 -0.323 -18.855 3.508 1.00 0.00 O ATOM 876 CB ALA A 53 2.397 -16.447 3.756 1.00 0.00 C ATOM 0 H ALA A 53 1.080 -15.716 1.751 1.00 0.00 H new ATOM 0 HA ALA A 53 2.059 -18.274 2.708 1.00 0.00 H new ATOM 0 HB1 ALA A 53 2.708 -16.940 4.677 1.00 0.00 H new ATOM 0 HB2 ALA A 53 3.277 -16.201 3.161 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.856 -15.533 3.999 1.00 0.00 H new ATOM 882 N ASP A 54 -0.070 -17.039 4.815 1.00 0.00 N ATOM 883 CA ASP A 54 -1.209 -17.363 5.673 1.00 0.00 C ATOM 884 C ASP A 54 -1.239 -16.466 6.909 1.00 0.00 C ATOM 885 O ASP A 54 -1.618 -16.904 7.995 1.00 0.00 O ATOM 886 CB ASP A 54 -1.159 -18.835 6.100 1.00 0.00 C ATOM 887 CG ASP A 54 -2.169 -19.687 5.356 1.00 0.00 C ATOM 888 OD1 ASP A 54 -3.373 -19.354 5.401 1.00 0.00 O ATOM 889 OD2 ASP A 54 -1.758 -20.686 4.731 1.00 0.00 O ATOM 0 H ASP A 54 0.417 -16.179 5.068 1.00 0.00 H new ATOM 0 HA ASP A 54 -2.118 -17.189 5.098 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -0.157 -19.228 5.925 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -1.346 -18.906 7.171 1.00 0.00 H new ATOM 894 N MET A 55 -0.840 -15.206 6.739 1.00 0.00 N ATOM 895 CA MET A 55 -0.824 -14.250 7.845 1.00 0.00 C ATOM 896 C MET A 55 -0.183 -14.859 9.090 1.00 0.00 C ATOM 897 O MET A 55 -0.622 -14.611 10.213 1.00 0.00 O ATOM 898 CB MET A 55 -2.247 -13.787 8.166 1.00 0.00 C ATOM 899 CG MET A 55 -2.302 -12.585 9.093 1.00 0.00 C ATOM 900 SD MET A 55 -3.736 -12.615 10.186 1.00 0.00 S ATOM 901 CE MET A 55 -5.029 -13.072 9.034 1.00 0.00 C ATOM 0 H MET A 55 -0.524 -14.824 5.847 1.00 0.00 H new ATOM 0 HA MET A 55 -0.228 -13.391 7.538 1.00 0.00 H new ATOM 0 HB2 MET A 55 -2.758 -13.541 7.235 1.00 0.00 H new ATOM 0 HB3 MET A 55 -2.794 -14.612 8.622 1.00 0.00 H new ATOM 0 HG2 MET A 55 -1.393 -12.553 9.694 1.00 0.00 H new ATOM 0 HG3 MET A 55 -2.323 -11.672 8.497 1.00 0.00 H new ATOM 0 HE1 MET A 55 -5.990 -12.715 9.405 1.00 0.00 H new ATOM 0 HE2 MET A 55 -4.826 -12.622 8.062 1.00 0.00 H new ATOM 0 HE3 MET A 55 -5.059 -14.157 8.933 1.00 0.00 H new ATOM 911 N ASN A 56 0.855 -15.664 8.880 1.00 0.00 N ATOM 912 CA ASN A 56 1.553 -16.316 9.982 1.00 0.00 C ATOM 913 C ASN A 56 2.670 -15.433 10.531 1.00 0.00 C ATOM 914 O ASN A 56 3.040 -15.543 11.700 1.00 0.00 O ATOM 915 CB ASN A 56 2.128 -17.658 9.524 1.00 0.00 C ATOM 916 CG ASN A 56 3.068 -17.511 8.343 1.00 0.00 C ATOM 917 OD1 ASN A 56 3.989 -16.695 8.365 1.00 0.00 O ATOM 918 ND2 ASN A 56 2.837 -18.303 7.302 1.00 0.00 N ATOM 0 H ASN A 56 1.231 -15.880 7.957 1.00 0.00 H new ATOM 0 HA ASN A 56 0.831 -16.487 10.780 1.00 0.00 H new ATOM 0 HB2 ASN A 56 2.661 -18.124 10.353 1.00 0.00 H new ATOM 0 HB3 ASN A 56 1.311 -18.327 9.254 1.00 0.00 H new ATOM 0 HD21 ASN A 56 3.435 -18.249 6.477 1.00 0.00 H new ATOM 0 HD22 ASN A 56 2.062 -18.965 7.327 1.00 0.00 H new ATOM 925 N THR A 57 3.209 -14.560 9.684 1.00 0.00 N ATOM 926 CA THR A 57 4.286 -13.667 10.097 1.00 0.00 C ATOM 927 C THR A 57 3.849 -12.206 10.022 1.00 0.00 C ATOM 928 O THR A 57 4.685 -11.305 9.987 1.00 0.00 O ATOM 929 CB THR A 57 5.519 -13.887 9.218 1.00 0.00 C ATOM 930 OG1 THR A 57 6.618 -13.134 9.701 1.00 0.00 O ATOM 931 CG2 THR A 57 5.300 -13.502 7.771 1.00 0.00 C ATOM 0 H THR A 57 2.919 -14.453 8.712 1.00 0.00 H new ATOM 0 HA THR A 57 4.536 -13.897 11.133 1.00 0.00 H new ATOM 0 HB THR A 57 5.720 -14.957 9.265 1.00 0.00 H new ATOM 0 HG1 THR A 57 6.310 -12.246 9.978 1.00 0.00 H new ATOM 0 HG21 THR A 57 6.213 -13.683 7.204 1.00 0.00 H new ATOM 0 HG22 THR A 57 4.490 -14.100 7.354 1.00 0.00 H new ATOM 0 HG23 THR A 57 5.039 -12.445 7.711 1.00 0.00 H new ATOM 939 N PHE A 58 2.538 -11.978 9.999 1.00 0.00 N ATOM 940 CA PHE A 58 1.993 -10.625 9.927 1.00 0.00 C ATOM 941 C PHE A 58 2.656 -9.704 10.953 1.00 0.00 C ATOM 942 O PHE A 58 2.310 -9.730 12.134 1.00 0.00 O ATOM 943 CB PHE A 58 0.479 -10.652 10.152 1.00 0.00 C ATOM 944 CG PHE A 58 -0.315 -10.293 8.928 1.00 0.00 C ATOM 945 CD1 PHE A 58 -0.061 -10.911 7.715 1.00 0.00 C ATOM 946 CD2 PHE A 58 -1.315 -9.335 8.992 1.00 0.00 C ATOM 947 CE1 PHE A 58 -0.789 -10.582 6.588 1.00 0.00 C ATOM 948 CE2 PHE A 58 -2.047 -9.002 7.868 1.00 0.00 C ATOM 949 CZ PHE A 58 -1.783 -9.626 6.664 1.00 0.00 C ATOM 0 H PHE A 58 1.833 -12.714 10.029 1.00 0.00 H new ATOM 0 HA PHE A 58 2.202 -10.232 8.932 1.00 0.00 H new ATOM 0 HB2 PHE A 58 0.187 -11.648 10.486 1.00 0.00 H new ATOM 0 HB3 PHE A 58 0.227 -9.960 10.955 1.00 0.00 H new ATOM 0 HD1 PHE A 58 0.715 -11.659 7.649 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -1.524 -8.843 9.931 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -0.581 -11.072 5.648 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -2.824 -8.255 7.931 1.00 0.00 H new ATOM 0 HZ PHE A 58 -2.353 -9.367 5.784 1.00 0.00 H new ATOM 959 N PRO A 59 3.619 -8.874 10.514 1.00 0.00 N ATOM 960 CA PRO A 59 4.325 -7.948 11.382 1.00 0.00 C ATOM 961 C PRO A 59 3.655 -6.582 11.431 1.00 0.00 C ATOM 962 O PRO A 59 3.184 -6.143 12.481 1.00 0.00 O ATOM 963 CB PRO A 59 5.704 -7.850 10.724 1.00 0.00 C ATOM 964 CG PRO A 59 5.515 -8.257 9.290 1.00 0.00 C ATOM 965 CD PRO A 59 4.099 -8.764 9.133 1.00 0.00 C ATOM 0 HA PRO A 59 4.352 -8.285 12.418 1.00 0.00 H new ATOM 0 HB2 PRO A 59 6.096 -6.835 10.792 1.00 0.00 H new ATOM 0 HB3 PRO A 59 6.420 -8.503 11.223 1.00 0.00 H new ATOM 0 HG2 PRO A 59 5.693 -7.411 8.627 1.00 0.00 H new ATOM 0 HG3 PRO A 59 6.230 -9.032 9.016 1.00 0.00 H new ATOM 0 HD2 PRO A 59 3.488 -8.075 8.550 1.00 0.00 H new ATOM 0 HD3 PRO A 59 4.072 -9.726 8.621 1.00 0.00 H new ATOM 973 N ASN A 60 3.618 -5.921 10.283 1.00 0.00 N ATOM 974 CA ASN A 60 3.010 -4.603 10.161 1.00 0.00 C ATOM 975 C ASN A 60 3.206 -4.082 8.745 1.00 0.00 C ATOM 976 O ASN A 60 2.325 -3.435 8.180 1.00 0.00 O ATOM 977 CB ASN A 60 3.625 -3.629 11.170 1.00 0.00 C ATOM 978 CG ASN A 60 3.031 -2.238 11.070 1.00 0.00 C ATOM 979 OD1 ASN A 60 1.819 -2.077 10.929 1.00 0.00 O ATOM 980 ND2 ASN A 60 3.884 -1.224 11.143 1.00 0.00 N ATOM 0 H ASN A 60 4.007 -6.282 9.412 1.00 0.00 H new ATOM 0 HA ASN A 60 1.944 -4.686 10.372 1.00 0.00 H new ATOM 0 HB2 ASN A 60 3.475 -4.013 12.179 1.00 0.00 H new ATOM 0 HB3 ASN A 60 4.701 -3.574 11.007 1.00 0.00 H new ATOM 0 HD21 ASN A 60 3.542 -0.265 11.082 1.00 0.00 H new ATOM 0 HD22 ASN A 60 4.881 -1.404 11.260 1.00 0.00 H new ATOM 987 N PHE A 61 4.372 -4.386 8.179 1.00 0.00 N ATOM 988 CA PHE A 61 4.708 -3.969 6.819 1.00 0.00 C ATOM 989 C PHE A 61 6.137 -4.378 6.464 1.00 0.00 C ATOM 990 O PHE A 61 7.078 -3.601 6.621 1.00 0.00 O ATOM 991 CB PHE A 61 4.531 -2.453 6.653 1.00 0.00 C ATOM 992 CG PHE A 61 5.521 -1.627 7.428 1.00 0.00 C ATOM 993 CD1 PHE A 61 5.660 -1.782 8.798 1.00 0.00 C ATOM 994 CD2 PHE A 61 6.314 -0.696 6.779 1.00 0.00 C ATOM 995 CE1 PHE A 61 6.571 -1.022 9.506 1.00 0.00 C ATOM 996 CE2 PHE A 61 7.227 0.067 7.481 1.00 0.00 C ATOM 997 CZ PHE A 61 7.357 -0.097 8.846 1.00 0.00 C ATOM 0 H PHE A 61 5.104 -4.923 8.644 1.00 0.00 H new ATOM 0 HA PHE A 61 4.024 -4.472 6.135 1.00 0.00 H new ATOM 0 HB2 PHE A 61 4.615 -2.203 5.596 1.00 0.00 H new ATOM 0 HB3 PHE A 61 3.523 -2.180 6.966 1.00 0.00 H new ATOM 0 HD1 PHE A 61 5.049 -2.505 9.318 1.00 0.00 H new ATOM 0 HD2 PHE A 61 6.218 -0.565 5.711 1.00 0.00 H new ATOM 0 HE1 PHE A 61 6.669 -1.151 10.574 1.00 0.00 H new ATOM 0 HE2 PHE A 61 7.838 0.791 6.963 1.00 0.00 H new ATOM 0 HZ PHE A 61 8.072 0.497 9.397 1.00 0.00 H new