USER MOD reduce.3.24.130724 H: found=0, std=0, add=448, rem=0, adj=25 USER MOD reduce.3.24.130724 removed 441 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 36 CYS SG : rot -124:sc= 0.492 USER MOD Set 1.2: A 39 CYS SG : rot -51:sc= -0.915 USER MOD Set 1.3: A 57 CYS SG : rot 61:sc= 1.33 USER MOD Set 1.4: A 60 CYS SG : rot 170:sc= -0.172 USER MOD Set 2.1: A 8 CYS SG : rot 157:sc= -0.753! USER MOD Set 2.2: A 11 CYS SG : rot -42:sc= -1.59 USER MOD Set 2.3: A 30 HIS : no HE2:sc= -1.38 K(o=-6.5,f=-8!) USER MOD Set 2.4: A 33 CYS SG : rot -79:sc= -2.74 USER MOD Set 3.1: A 9 GLN : amide:sc= -0.599 K(o=-0.58,f=-2.2) USER MOD Set 3.2: A 12 LYS NZ :NH3+ -156:sc= 0.0179 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 137:sc= -0.0492 (180deg=-0.657) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 MET CE :methyl -119:sc= -0.701 (180deg=-2.35!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -162:sc= -0.0173 (180deg=-0.198) USER MOD Single : A 22 MET CE :methyl -142:sc=-0.00849 (180deg=-0.227) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 170:sc= -0.461 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.00287 USER MOD Single : A 37 HIS :FLIP no HD1:sc= -0.779 F(o=-2!,f=-0.78) USER MOD Single : A 40 GLN : amide:sc=-0.00404 X(o=-0.004,f=-0.25) USER MOD Single : A 41 GLN : amide:sc= -1.08 K(o=-1.1,f=-2.6!) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 147:sc= -0.397 (180deg=-1.87!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -1.09! C(o=-1.1!,f=-1.1!) USER MOD Single : A 54 GLN : amide:sc= -1.61 K(o=-1.6,f=-3.5!) USER MOD Single : A 55 ASN :FLIP amide:sc= -0.291 F(o=-0.91,f=-0.29) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -20.603 -1.487 5.209 1.00 0.00 N ATOM 60 CA GLY A 7 -20.548 -0.415 4.232 1.00 0.00 C ATOM 61 C GLY A 7 -19.197 0.271 4.200 1.00 0.00 C ATOM 62 O GLY A 7 -18.424 0.183 5.155 1.00 0.00 O ATOM 0 HA2 GLY A 7 -20.772 -0.816 3.244 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -21.320 0.320 4.460 1.00 0.00 H new ATOM 66 N CYS A 8 -18.909 0.957 3.099 1.00 0.00 N ATOM 67 CA CYS A 8 -17.641 1.660 2.944 1.00 0.00 C ATOM 68 C CYS A 8 -17.732 3.076 3.506 1.00 0.00 C ATOM 69 O CYS A 8 -18.825 3.606 3.702 1.00 0.00 O ATOM 70 CB CYS A 8 -17.238 1.710 1.469 1.00 0.00 C ATOM 71 SG CYS A 8 -15.820 2.800 1.122 1.00 0.00 S ATOM 0 H CYS A 8 -19.537 1.041 2.300 1.00 0.00 H new ATOM 0 HA CYS A 8 -16.881 1.114 3.503 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -16.997 0.701 1.135 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -18.093 2.045 0.881 1.00 0.00 H new ATOM 0 HG CYS A 8 -15.247 2.428 0.016 1.00 0.00 H new ATOM 76 N GLN A 9 -16.576 3.680 3.762 1.00 0.00 N ATOM 77 CA GLN A 9 -16.526 5.034 4.302 1.00 0.00 C ATOM 78 C GLN A 9 -16.006 6.017 3.259 1.00 0.00 C ATOM 79 O GLN A 9 -16.432 7.170 3.213 1.00 0.00 O ATOM 80 CB GLN A 9 -15.638 5.076 5.547 1.00 0.00 C ATOM 81 CG GLN A 9 -16.401 4.869 6.846 1.00 0.00 C ATOM 82 CD GLN A 9 -17.645 5.731 6.935 1.00 0.00 C ATOM 83 OE1 GLN A 9 -18.756 5.224 7.098 1.00 0.00 O ATOM 84 NE2 GLN A 9 -17.466 7.043 6.830 1.00 0.00 N ATOM 0 H GLN A 9 -15.663 3.254 3.605 1.00 0.00 H new ATOM 0 HA GLN A 9 -17.539 5.327 4.577 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -14.869 4.308 5.461 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -15.126 6.037 5.585 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -16.683 3.820 6.934 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -15.746 5.095 7.688 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -16.528 7.421 6.696 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -18.266 7.673 6.884 1.00 0.00 H new ATOM 93 N GLU A 10 -15.083 5.552 2.423 1.00 0.00 N ATOM 94 CA GLU A 10 -14.504 6.392 1.381 1.00 0.00 C ATOM 95 C GLU A 10 -15.574 6.842 0.389 1.00 0.00 C ATOM 96 O GLU A 10 -15.918 8.023 0.324 1.00 0.00 O ATOM 97 CB GLU A 10 -13.395 5.638 0.644 1.00 0.00 C ATOM 98 CG GLU A 10 -12.298 6.541 0.107 1.00 0.00 C ATOM 99 CD GLU A 10 -11.726 7.459 1.170 1.00 0.00 C ATOM 100 OE1 GLU A 10 -11.550 7.000 2.318 1.00 0.00 O ATOM 101 OE2 GLU A 10 -11.455 8.637 0.854 1.00 0.00 O ATOM 0 H GLU A 10 -14.720 4.599 2.447 1.00 0.00 H new ATOM 0 HA GLU A 10 -14.078 7.275 1.857 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -12.953 4.907 1.321 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -13.834 5.082 -0.184 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.498 5.928 -0.307 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.695 7.142 -0.711 1.00 0.00 H new ATOM 108 N CYS A 11 -16.094 5.894 -0.382 1.00 0.00 N ATOM 109 CA CYS A 11 -17.123 6.191 -1.372 1.00 0.00 C ATOM 110 C CYS A 11 -18.515 6.084 -0.757 1.00 0.00 C ATOM 111 O CYS A 11 -19.498 6.549 -1.335 1.00 0.00 O ATOM 112 CB CYS A 11 -17.005 5.238 -2.563 1.00 0.00 C ATOM 113 SG CYS A 11 -17.415 3.506 -2.173 1.00 0.00 S ATOM 0 H CYS A 11 -15.820 4.912 -0.341 1.00 0.00 H new ATOM 0 HA CYS A 11 -16.975 7.214 -1.718 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -17.663 5.586 -3.359 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -15.987 5.281 -2.950 1.00 0.00 H new ATOM 0 HG CYS A 11 -16.888 3.182 -1.029 1.00 0.00 H new ATOM 118 N LYS A 12 -18.592 5.470 0.418 1.00 0.00 N ATOM 119 CA LYS A 12 -19.862 5.303 1.114 1.00 0.00 C ATOM 120 C LYS A 12 -20.810 4.418 0.310 1.00 0.00 C ATOM 121 O LYS A 12 -21.993 4.728 0.164 1.00 0.00 O ATOM 122 CB LYS A 12 -20.512 6.665 1.367 1.00 0.00 C ATOM 123 CG LYS A 12 -19.673 7.586 2.236 1.00 0.00 C ATOM 124 CD LYS A 12 -19.604 7.090 3.670 1.00 0.00 C ATOM 125 CE LYS A 12 -20.759 7.627 4.501 1.00 0.00 C ATOM 126 NZ LYS A 12 -20.470 7.562 5.961 1.00 0.00 N ATOM 0 H LYS A 12 -17.788 5.079 0.909 1.00 0.00 H new ATOM 0 HA LYS A 12 -19.663 4.819 2.070 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -20.699 7.152 0.410 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -21.481 6.513 1.842 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -18.666 7.657 1.826 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -20.096 8.590 2.217 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -19.622 6.000 3.681 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -18.659 7.397 4.117 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -20.962 8.660 4.217 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -21.660 7.054 4.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -21.364 7.538 6.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -19.921 6.703 6.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -19.922 8.400 6.244 1.00 0.00 H new ATOM 140 N LYS A 13 -20.284 3.313 -0.209 1.00 0.00 N ATOM 141 CA LYS A 13 -21.083 2.381 -0.995 1.00 0.00 C ATOM 142 C LYS A 13 -21.102 1.000 -0.348 1.00 0.00 C ATOM 143 O LYS A 13 -20.065 0.484 0.069 1.00 0.00 O ATOM 144 CB LYS A 13 -20.532 2.281 -2.419 1.00 0.00 C ATOM 145 CG LYS A 13 -20.523 3.606 -3.162 1.00 0.00 C ATOM 146 CD LYS A 13 -21.761 3.769 -4.027 1.00 0.00 C ATOM 147 CE LYS A 13 -22.907 4.395 -3.247 1.00 0.00 C ATOM 148 NZ LYS A 13 -22.583 5.779 -2.801 1.00 0.00 N ATOM 0 H LYS A 13 -19.307 3.041 -0.099 1.00 0.00 H new ATOM 0 HA LYS A 13 -22.105 2.759 -1.032 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -19.516 1.889 -2.380 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -21.129 1.563 -2.981 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -20.468 4.426 -2.445 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -19.631 3.668 -3.786 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -21.524 4.391 -4.890 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -22.069 2.796 -4.411 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -23.802 4.414 -3.869 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -23.135 3.777 -2.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -23.406 6.395 -2.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -22.342 5.770 -1.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -21.774 6.139 -3.346 1.00 0.00 H new ATOM 162 N THR A 14 -22.288 0.405 -0.268 1.00 0.00 N ATOM 163 CA THR A 14 -22.442 -0.916 0.328 1.00 0.00 C ATOM 164 C THR A 14 -21.342 -1.862 -0.140 1.00 0.00 C ATOM 165 O THR A 14 -21.246 -2.178 -1.327 1.00 0.00 O ATOM 166 CB THR A 14 -23.812 -1.531 -0.015 1.00 0.00 C ATOM 167 OG1 THR A 14 -24.863 -0.677 0.452 1.00 0.00 O ATOM 168 CG2 THR A 14 -23.958 -2.911 0.610 1.00 0.00 C ATOM 0 H THR A 14 -23.156 0.818 -0.609 1.00 0.00 H new ATOM 0 HA THR A 14 -22.371 -0.786 1.408 1.00 0.00 H new ATOM 0 HB THR A 14 -23.879 -1.631 -1.098 1.00 0.00 H new ATOM 0 HG1 THR A 14 -25.731 -1.074 0.229 1.00 0.00 H new ATOM 0 HG21 THR A 14 -24.933 -3.325 0.354 1.00 0.00 H new ATOM 0 HG22 THR A 14 -23.174 -3.567 0.231 1.00 0.00 H new ATOM 0 HG23 THR A 14 -23.871 -2.831 1.694 1.00 0.00 H new ATOM 176 N ILE A 15 -20.515 -2.311 0.798 1.00 0.00 N ATOM 177 CA ILE A 15 -19.423 -3.223 0.480 1.00 0.00 C ATOM 178 C ILE A 15 -19.911 -4.666 0.424 1.00 0.00 C ATOM 179 O ILE A 15 -20.058 -5.322 1.455 1.00 0.00 O ATOM 180 CB ILE A 15 -18.284 -3.117 1.511 1.00 0.00 C ATOM 181 CG1 ILE A 15 -17.753 -1.683 1.571 1.00 0.00 C ATOM 182 CG2 ILE A 15 -17.165 -4.088 1.165 1.00 0.00 C ATOM 183 CD1 ILE A 15 -16.805 -1.438 2.724 1.00 0.00 C ATOM 0 H ILE A 15 -20.580 -2.058 1.784 1.00 0.00 H new ATOM 0 HA ILE A 15 -19.044 -2.933 -0.500 1.00 0.00 H new ATOM 0 HB ILE A 15 -18.677 -3.380 2.493 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -17.242 -1.454 0.636 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -18.595 -0.995 1.651 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -16.367 -4.001 1.903 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -17.553 -5.107 1.168 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -16.772 -3.853 0.176 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -16.468 -0.401 2.704 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -17.318 -1.635 3.665 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -15.944 -2.101 2.634 1.00 0.00 H new ATOM 195 N MET A 16 -20.157 -5.156 -0.786 1.00 0.00 N ATOM 196 CA MET A 16 -20.625 -6.524 -0.977 1.00 0.00 C ATOM 197 C MET A 16 -19.843 -7.493 -0.097 1.00 0.00 C ATOM 198 O MET A 16 -18.667 -7.286 0.203 1.00 0.00 O ATOM 199 CB MET A 16 -20.494 -6.930 -2.446 1.00 0.00 C ATOM 200 CG MET A 16 -21.479 -6.223 -3.362 1.00 0.00 C ATOM 201 SD MET A 16 -23.190 -6.689 -3.036 1.00 0.00 S ATOM 202 CE MET A 16 -23.682 -5.397 -1.898 1.00 0.00 C ATOM 0 H MET A 16 -20.040 -4.626 -1.650 1.00 0.00 H new ATOM 0 HA MET A 16 -21.675 -6.566 -0.689 1.00 0.00 H new ATOM 0 HB2 MET A 16 -19.480 -6.718 -2.784 1.00 0.00 H new ATOM 0 HB3 MET A 16 -20.640 -8.007 -2.531 1.00 0.00 H new ATOM 0 HG2 MET A 16 -21.371 -5.145 -3.242 1.00 0.00 H new ATOM 0 HG3 MET A 16 -21.235 -6.454 -4.399 1.00 0.00 H new ATOM 0 HE1 MET A 16 -23.967 -5.841 -0.944 1.00 0.00 H new ATOM 0 HE2 MET A 16 -22.849 -4.711 -1.744 1.00 0.00 H new ATOM 0 HE3 MET A 16 -24.530 -4.851 -2.312 1.00 0.00 H new ATOM 212 N PRO A 17 -20.508 -8.577 0.328 1.00 0.00 N ATOM 213 CA PRO A 17 -19.894 -9.600 1.179 1.00 0.00 C ATOM 214 C PRO A 17 -18.841 -10.417 0.437 1.00 0.00 C ATOM 215 O PRO A 17 -18.091 -11.180 1.045 1.00 0.00 O ATOM 216 CB PRO A 17 -21.076 -10.488 1.577 1.00 0.00 C ATOM 217 CG PRO A 17 -22.071 -10.307 0.483 1.00 0.00 C ATOM 218 CD PRO A 17 -21.912 -8.889 0.009 1.00 0.00 C ATOM 0 HA PRO A 17 -19.368 -9.161 2.027 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -20.774 -11.531 1.669 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -21.489 -10.190 2.541 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -21.891 -11.012 -0.329 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -23.084 -10.487 0.843 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -22.111 -8.798 -1.059 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -22.599 -8.215 0.520 1.00 0.00 H new ATOM 226 N GLY A 18 -18.791 -10.250 -0.881 1.00 0.00 N ATOM 227 CA GLY A 18 -17.826 -10.978 -1.684 1.00 0.00 C ATOM 228 C GLY A 18 -16.447 -10.350 -1.645 1.00 0.00 C ATOM 229 O GLY A 18 -15.466 -11.009 -1.299 1.00 0.00 O ATOM 0 H GLY A 18 -19.401 -9.624 -1.407 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -17.764 -12.006 -1.328 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -18.174 -11.019 -2.716 1.00 0.00 H new ATOM 233 N THR A 19 -16.370 -9.072 -2.001 1.00 0.00 N ATOM 234 CA THR A 19 -15.101 -8.355 -2.008 1.00 0.00 C ATOM 235 C THR A 19 -14.582 -8.143 -0.591 1.00 0.00 C ATOM 236 O THR A 19 -15.361 -8.059 0.360 1.00 0.00 O ATOM 237 CB THR A 19 -15.232 -6.988 -2.705 1.00 0.00 C ATOM 238 OG1 THR A 19 -13.939 -6.394 -2.866 1.00 0.00 O ATOM 239 CG2 THR A 19 -16.127 -6.055 -1.903 1.00 0.00 C ATOM 0 H THR A 19 -17.172 -8.512 -2.289 1.00 0.00 H new ATOM 0 HA THR A 19 -14.393 -8.971 -2.563 1.00 0.00 H new ATOM 0 HB THR A 19 -15.683 -7.147 -3.684 1.00 0.00 H new ATOM 0 HG1 THR A 19 -14.031 -5.526 -3.311 1.00 0.00 H new ATOM 0 HG21 THR A 19 -16.204 -5.096 -2.415 1.00 0.00 H new ATOM 0 HG22 THR A 19 -17.119 -6.496 -1.807 1.00 0.00 H new ATOM 0 HG23 THR A 19 -15.700 -5.904 -0.912 1.00 0.00 H new ATOM 247 N ARG A 20 -13.263 -8.056 -0.455 1.00 0.00 N ATOM 248 CA ARG A 20 -12.641 -7.853 0.848 1.00 0.00 C ATOM 249 C ARG A 20 -12.639 -6.375 1.225 1.00 0.00 C ATOM 250 O ARG A 20 -12.564 -5.502 0.361 1.00 0.00 O ATOM 251 CB ARG A 20 -11.208 -8.391 0.841 1.00 0.00 C ATOM 252 CG ARG A 20 -11.121 -9.889 0.597 1.00 0.00 C ATOM 253 CD ARG A 20 -11.685 -10.677 1.769 1.00 0.00 C ATOM 254 NE ARG A 20 -11.851 -12.092 1.447 1.00 0.00 N ATOM 255 CZ ARG A 20 -10.876 -12.989 1.551 1.00 0.00 C ATOM 256 NH1 ARG A 20 -9.672 -12.619 1.966 1.00 0.00 N ATOM 257 NH2 ARG A 20 -11.105 -14.258 1.240 1.00 0.00 N ATOM 0 H ARG A 20 -12.604 -8.123 -1.231 1.00 0.00 H new ATOM 0 HA ARG A 20 -13.224 -8.398 1.590 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.638 -7.872 0.070 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.737 -8.159 1.796 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.668 -10.143 -0.311 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -10.081 -10.172 0.433 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.021 -10.576 2.627 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -12.647 -10.256 2.060 1.00 0.00 H new ATOM 0 HE ARG A 20 -12.765 -12.409 1.125 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.493 -11.644 2.206 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.925 -13.309 2.045 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.030 -14.546 0.921 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.356 -14.946 1.320 1.00 0.00 H new ATOM 271 N LYS A 21 -12.722 -6.101 2.523 1.00 0.00 N ATOM 272 CA LYS A 21 -12.729 -4.729 3.017 1.00 0.00 C ATOM 273 C LYS A 21 -11.728 -4.556 4.155 1.00 0.00 C ATOM 274 O LYS A 21 -11.152 -5.529 4.641 1.00 0.00 O ATOM 275 CB LYS A 21 -14.131 -4.345 3.494 1.00 0.00 C ATOM 276 CG LYS A 21 -14.546 -5.036 4.782 1.00 0.00 C ATOM 277 CD LYS A 21 -16.003 -4.764 5.116 1.00 0.00 C ATOM 278 CE LYS A 21 -16.566 -5.819 6.055 1.00 0.00 C ATOM 279 NZ LYS A 21 -16.765 -7.125 5.366 1.00 0.00 N ATOM 0 H LYS A 21 -12.785 -6.812 3.252 1.00 0.00 H new ATOM 0 HA LYS A 21 -12.438 -4.072 2.197 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -14.173 -3.266 3.641 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -14.851 -4.589 2.713 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -14.388 -6.110 4.687 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -13.914 -4.692 5.601 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -16.094 -3.780 5.576 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -16.590 -4.742 4.198 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -15.889 -5.953 6.899 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -17.517 -5.474 6.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -17.415 -7.716 5.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -17.169 -6.961 4.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -15.850 -7.611 5.272 1.00 0.00 H new ATOM 293 N MET A 22 -11.526 -3.311 4.574 1.00 0.00 N ATOM 294 CA MET A 22 -10.596 -3.011 5.657 1.00 0.00 C ATOM 295 C MET A 22 -11.325 -2.390 6.844 1.00 0.00 C ATOM 296 O MET A 22 -11.673 -1.210 6.821 1.00 0.00 O ATOM 297 CB MET A 22 -9.497 -2.066 5.167 1.00 0.00 C ATOM 298 CG MET A 22 -8.652 -2.646 4.045 1.00 0.00 C ATOM 299 SD MET A 22 -7.807 -4.165 4.526 1.00 0.00 S ATOM 300 CE MET A 22 -6.606 -3.528 5.693 1.00 0.00 C ATOM 0 H MET A 22 -11.993 -2.494 4.181 1.00 0.00 H new ATOM 0 HA MET A 22 -10.142 -3.947 5.982 1.00 0.00 H new ATOM 0 HB2 MET A 22 -9.954 -1.138 4.824 1.00 0.00 H new ATOM 0 HB3 MET A 22 -8.848 -1.811 6.005 1.00 0.00 H new ATOM 0 HG2 MET A 22 -9.288 -2.846 3.183 1.00 0.00 H new ATOM 0 HG3 MET A 22 -7.914 -1.908 3.732 1.00 0.00 H new ATOM 0 HE1 MET A 22 -5.665 -4.067 5.578 1.00 0.00 H new ATOM 0 HE2 MET A 22 -6.442 -2.467 5.504 1.00 0.00 H new ATOM 0 HE3 MET A 22 -6.979 -3.662 6.708 1.00 0.00 H new ATOM 310 N GLU A 23 -11.554 -3.192 7.879 1.00 0.00 N ATOM 311 CA GLU A 23 -12.243 -2.720 9.073 1.00 0.00 C ATOM 312 C GLU A 23 -11.269 -2.037 10.029 1.00 0.00 C ATOM 313 O GLU A 23 -10.360 -2.671 10.565 1.00 0.00 O ATOM 314 CB GLU A 23 -12.938 -3.884 9.782 1.00 0.00 C ATOM 315 CG GLU A 23 -14.245 -4.301 9.129 1.00 0.00 C ATOM 316 CD GLU A 23 -15.175 -5.018 10.089 1.00 0.00 C ATOM 317 OE1 GLU A 23 -15.323 -4.546 11.236 1.00 0.00 O ATOM 318 OE2 GLU A 23 -15.755 -6.051 9.693 1.00 0.00 O ATOM 0 H GLU A 23 -11.272 -4.172 7.914 1.00 0.00 H new ATOM 0 HA GLU A 23 -12.993 -1.992 8.764 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -12.263 -4.740 9.804 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -13.132 -3.604 10.817 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -14.747 -3.418 8.734 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -14.032 -4.952 8.281 1.00 0.00 H new ATOM 325 N TYR A 24 -11.466 -0.740 10.238 1.00 0.00 N ATOM 326 CA TYR A 24 -10.604 0.031 11.126 1.00 0.00 C ATOM 327 C TYR A 24 -11.427 0.965 12.008 1.00 0.00 C ATOM 328 O TYR A 24 -12.010 1.938 11.530 1.00 0.00 O ATOM 329 CB TYR A 24 -9.591 0.839 10.313 1.00 0.00 C ATOM 330 CG TYR A 24 -8.429 1.353 11.133 1.00 0.00 C ATOM 331 CD1 TYR A 24 -8.632 2.248 12.177 1.00 0.00 C ATOM 332 CD2 TYR A 24 -7.129 0.946 10.863 1.00 0.00 C ATOM 333 CE1 TYR A 24 -7.573 2.721 12.928 1.00 0.00 C ATOM 334 CE2 TYR A 24 -6.064 1.412 11.610 1.00 0.00 C ATOM 335 CZ TYR A 24 -6.292 2.300 12.641 1.00 0.00 C ATOM 336 OH TYR A 24 -5.234 2.768 13.386 1.00 0.00 O ATOM 0 H TYR A 24 -12.215 -0.200 9.804 1.00 0.00 H new ATOM 0 HA TYR A 24 -10.069 -0.668 11.769 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -9.207 0.217 9.505 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -10.100 1.684 9.850 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -9.634 2.579 12.405 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -6.947 0.253 10.055 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -7.748 3.417 13.735 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -5.059 1.083 11.388 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.401 2.373 13.055 1.00 0.00 H new ATOM 346 N LYS A 25 -11.468 0.662 13.301 1.00 0.00 N ATOM 347 CA LYS A 25 -12.217 1.473 14.254 1.00 0.00 C ATOM 348 C LYS A 25 -13.708 1.454 13.932 1.00 0.00 C ATOM 349 O LYS A 25 -14.376 2.486 13.974 1.00 0.00 O ATOM 350 CB LYS A 25 -11.701 2.914 14.245 1.00 0.00 C ATOM 351 CG LYS A 25 -10.512 3.140 15.162 1.00 0.00 C ATOM 352 CD LYS A 25 -10.051 4.587 15.131 1.00 0.00 C ATOM 353 CE LYS A 25 -9.192 4.925 16.340 1.00 0.00 C ATOM 354 NZ LYS A 25 -7.762 4.573 16.121 1.00 0.00 N ATOM 0 H LYS A 25 -10.991 -0.140 13.713 1.00 0.00 H new ATOM 0 HA LYS A 25 -12.072 1.048 15.247 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -11.420 3.184 13.227 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -12.510 3.582 14.541 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.780 2.865 16.182 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.691 2.489 14.862 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.484 4.770 14.218 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.919 5.246 15.104 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.275 5.990 16.558 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.568 4.391 17.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.210 4.819 16.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.680 3.552 15.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.396 5.101 15.304 1.00 0.00 H new ATOM 368 N GLY A 26 -14.224 0.271 13.610 1.00 0.00 N ATOM 369 CA GLY A 26 -15.633 0.140 13.287 1.00 0.00 C ATOM 370 C GLY A 26 -15.924 0.445 11.831 1.00 0.00 C ATOM 371 O GLY A 26 -16.780 -0.190 11.216 1.00 0.00 O ATOM 0 H GLY A 26 -13.692 -0.598 13.567 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -15.962 -0.874 13.516 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -16.212 0.814 13.919 1.00 0.00 H new ATOM 375 N SER A 27 -15.213 1.423 11.279 1.00 0.00 N ATOM 376 CA SER A 27 -15.403 1.815 9.887 1.00 0.00 C ATOM 377 C SER A 27 -14.760 0.803 8.944 1.00 0.00 C ATOM 378 O SER A 27 -13.919 0.003 9.355 1.00 0.00 O ATOM 379 CB SER A 27 -14.813 3.205 9.642 1.00 0.00 C ATOM 380 OG SER A 27 -15.363 4.158 10.535 1.00 0.00 O ATOM 0 H SER A 27 -14.500 1.959 11.774 1.00 0.00 H new ATOM 0 HA SER A 27 -16.474 1.842 9.686 1.00 0.00 H new ATOM 0 HB2 SER A 27 -13.730 3.170 9.764 1.00 0.00 H new ATOM 0 HB3 SER A 27 -15.008 3.510 8.614 1.00 0.00 H new ATOM 0 HG SER A 27 -14.968 5.037 10.359 1.00 0.00 H new ATOM 386 N SER A 28 -15.162 0.845 7.678 1.00 0.00 N ATOM 387 CA SER A 28 -14.628 -0.070 6.676 1.00 0.00 C ATOM 388 C SER A 28 -14.216 0.684 5.416 1.00 0.00 C ATOM 389 O SER A 28 -14.671 1.801 5.171 1.00 0.00 O ATOM 390 CB SER A 28 -15.665 -1.140 6.328 1.00 0.00 C ATOM 391 OG SER A 28 -16.015 -1.903 7.469 1.00 0.00 O ATOM 0 H SER A 28 -15.856 1.503 7.322 1.00 0.00 H new ATOM 0 HA SER A 28 -13.745 -0.552 7.094 1.00 0.00 H new ATOM 0 HB2 SER A 28 -16.556 -0.666 5.916 1.00 0.00 H new ATOM 0 HB3 SER A 28 -15.268 -1.798 5.555 1.00 0.00 H new ATOM 0 HG SER A 28 -16.789 -2.467 7.261 1.00 0.00 H new ATOM 397 N TRP A 29 -13.351 0.065 4.620 1.00 0.00 N ATOM 398 CA TRP A 29 -12.876 0.678 3.384 1.00 0.00 C ATOM 399 C TRP A 29 -12.687 -0.372 2.295 1.00 0.00 C ATOM 400 O TRP A 29 -12.054 -1.404 2.517 1.00 0.00 O ATOM 401 CB TRP A 29 -11.561 1.418 3.631 1.00 0.00 C ATOM 402 CG TRP A 29 -11.745 2.753 4.286 1.00 0.00 C ATOM 403 CD1 TRP A 29 -11.768 3.972 3.671 1.00 0.00 C ATOM 404 CD2 TRP A 29 -11.929 3.004 5.684 1.00 0.00 C ATOM 405 NE1 TRP A 29 -11.955 4.966 4.602 1.00 0.00 N ATOM 406 CE2 TRP A 29 -12.058 4.397 5.844 1.00 0.00 C ATOM 407 CE3 TRP A 29 -11.999 2.187 6.815 1.00 0.00 C ATOM 408 CZ2 TRP A 29 -12.252 4.989 7.089 1.00 0.00 C ATOM 409 CZ3 TRP A 29 -12.192 2.775 8.051 1.00 0.00 C ATOM 410 CH2 TRP A 29 -12.317 4.165 8.180 1.00 0.00 C ATOM 0 H TRP A 29 -12.964 -0.860 4.808 1.00 0.00 H new ATOM 0 HA TRP A 29 -13.628 1.392 3.048 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -10.917 0.800 4.256 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -11.046 1.556 2.680 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -11.656 4.132 2.609 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -12.008 5.965 4.401 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -11.904 1.115 6.725 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -12.348 6.060 7.190 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -12.247 2.153 8.932 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -12.468 4.594 9.159 1.00 0.00 H new ATOM 421 N HIS A 30 -13.239 -0.101 1.116 1.00 0.00 N ATOM 422 CA HIS A 30 -13.129 -1.023 -0.009 1.00 0.00 C ATOM 423 C HIS A 30 -11.674 -1.410 -0.255 1.00 0.00 C ATOM 424 O HIS A 30 -10.770 -0.588 -0.105 1.00 0.00 O ATOM 425 CB HIS A 30 -13.722 -0.393 -1.271 1.00 0.00 C ATOM 426 CG HIS A 30 -15.173 -0.705 -1.471 1.00 0.00 C ATOM 427 ND1 HIS A 30 -16.152 0.265 -1.517 1.00 0.00 N ATOM 428 CD2 HIS A 30 -15.809 -1.888 -1.638 1.00 0.00 C ATOM 429 CE1 HIS A 30 -17.327 -0.308 -1.703 1.00 0.00 C ATOM 430 NE2 HIS A 30 -17.147 -1.614 -1.780 1.00 0.00 N ATOM 0 H HIS A 30 -13.766 0.749 0.915 1.00 0.00 H new ATOM 0 HA HIS A 30 -13.689 -1.925 0.236 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -13.595 0.688 -1.221 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -13.161 -0.741 -2.139 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -15.993 1.268 -1.422 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -15.350 -2.865 -1.656 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -18.275 0.205 -1.779 1.00 0.00 H new ATOM 438 N GLU A 31 -11.456 -2.666 -0.631 1.00 0.00 N ATOM 439 CA GLU A 31 -10.110 -3.161 -0.896 1.00 0.00 C ATOM 440 C GLU A 31 -9.308 -2.149 -1.708 1.00 0.00 C ATOM 441 O GLU A 31 -8.077 -2.158 -1.693 1.00 0.00 O ATOM 442 CB GLU A 31 -10.171 -4.496 -1.641 1.00 0.00 C ATOM 443 CG GLU A 31 -10.731 -4.382 -3.049 1.00 0.00 C ATOM 444 CD GLU A 31 -10.558 -5.658 -3.850 1.00 0.00 C ATOM 445 OE1 GLU A 31 -9.699 -6.483 -3.473 1.00 0.00 O ATOM 446 OE2 GLU A 31 -11.280 -5.831 -4.854 1.00 0.00 O ATOM 0 H GLU A 31 -12.193 -3.359 -0.759 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.611 -3.310 0.061 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -9.168 -4.921 -1.691 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -10.784 -5.193 -1.070 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -11.791 -4.132 -2.996 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -10.235 -3.562 -3.568 1.00 0.00 H new ATOM 453 N THR A 32 -10.015 -1.275 -2.419 1.00 0.00 N ATOM 454 CA THR A 32 -9.371 -0.257 -3.239 1.00 0.00 C ATOM 455 C THR A 32 -9.420 1.107 -2.561 1.00 0.00 C ATOM 456 O THR A 32 -8.446 1.860 -2.587 1.00 0.00 O ATOM 457 CB THR A 32 -10.031 -0.153 -4.626 1.00 0.00 C ATOM 458 OG1 THR A 32 -11.456 -0.210 -4.496 1.00 0.00 O ATOM 459 CG2 THR A 32 -9.555 -1.273 -5.538 1.00 0.00 C ATOM 0 H THR A 32 -11.034 -1.252 -2.443 1.00 0.00 H new ATOM 0 HA THR A 32 -8.331 -0.561 -3.362 1.00 0.00 H new ATOM 0 HB THR A 32 -9.745 0.801 -5.069 1.00 0.00 H new ATOM 0 HG1 THR A 32 -11.868 -0.141 -5.382 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.035 -1.178 -6.512 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.474 -1.209 -5.659 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.815 -2.236 -5.098 1.00 0.00 H new ATOM 467 N CYS A 33 -10.559 1.421 -1.954 1.00 0.00 N ATOM 468 CA CYS A 33 -10.736 2.695 -1.269 1.00 0.00 C ATOM 469 C CYS A 33 -9.696 2.868 -0.165 1.00 0.00 C ATOM 470 O CYS A 33 -9.425 3.984 0.278 1.00 0.00 O ATOM 471 CB CYS A 33 -12.144 2.789 -0.677 1.00 0.00 C ATOM 472 SG CYS A 33 -13.441 3.165 -1.900 1.00 0.00 S ATOM 0 H CYS A 33 -11.375 0.809 -1.923 1.00 0.00 H new ATOM 0 HA CYS A 33 -10.602 3.493 -1.999 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -12.384 1.846 -0.187 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -12.152 3.560 0.094 1.00 0.00 H new ATOM 0 HG CYS A 33 -13.431 4.437 -2.166 1.00 0.00 H new ATOM 477 N PHE A 34 -9.116 1.756 0.273 1.00 0.00 N ATOM 478 CA PHE A 34 -8.106 1.783 1.325 1.00 0.00 C ATOM 479 C PHE A 34 -6.726 2.080 0.746 1.00 0.00 C ATOM 480 O PHE A 34 -5.706 1.683 1.310 1.00 0.00 O ATOM 481 CB PHE A 34 -8.082 0.448 2.072 1.00 0.00 C ATOM 482 CG PHE A 34 -7.322 0.500 3.367 1.00 0.00 C ATOM 483 CD1 PHE A 34 -7.907 1.026 4.508 1.00 0.00 C ATOM 484 CD2 PHE A 34 -6.023 0.024 3.443 1.00 0.00 C ATOM 485 CE1 PHE A 34 -7.210 1.076 5.700 1.00 0.00 C ATOM 486 CE2 PHE A 34 -5.321 0.070 4.633 1.00 0.00 C ATOM 487 CZ PHE A 34 -5.916 0.596 5.763 1.00 0.00 C ATOM 0 H PHE A 34 -9.328 0.824 -0.084 1.00 0.00 H new ATOM 0 HA PHE A 34 -8.366 2.578 2.024 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -9.106 0.135 2.273 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -7.637 -0.311 1.429 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -8.919 1.401 4.465 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -5.553 -0.388 2.562 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -7.676 1.490 6.582 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -4.309 -0.305 4.679 1.00 0.00 H new ATOM 0 HZ PHE A 34 -5.371 0.632 6.694 1.00 0.00 H new ATOM 497 N ILE A 35 -6.703 2.780 -0.383 1.00 0.00 N ATOM 498 CA ILE A 35 -5.449 3.131 -1.038 1.00 0.00 C ATOM 499 C ILE A 35 -4.566 3.972 -0.122 1.00 0.00 C ATOM 500 O ILE A 35 -4.955 4.305 0.998 1.00 0.00 O ATOM 501 CB ILE A 35 -5.695 3.905 -2.347 1.00 0.00 C ATOM 502 CG1 ILE A 35 -6.649 5.075 -2.101 1.00 0.00 C ATOM 503 CG2 ILE A 35 -6.251 2.976 -3.415 1.00 0.00 C ATOM 504 CD1 ILE A 35 -5.959 6.322 -1.593 1.00 0.00 C ATOM 0 H ILE A 35 -7.538 3.115 -0.863 1.00 0.00 H new ATOM 0 HA ILE A 35 -4.941 2.195 -1.269 1.00 0.00 H new ATOM 0 HB ILE A 35 -4.744 4.304 -2.700 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -7.169 5.310 -3.030 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.407 4.770 -1.380 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.420 3.538 -4.334 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -5.539 2.173 -3.606 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.194 2.550 -3.072 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.697 7.110 -1.441 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -5.462 6.103 -0.648 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -5.221 6.652 -2.323 1.00 0.00 H new ATOM 516 N CYS A 36 -3.377 4.313 -0.606 1.00 0.00 N ATOM 517 CA CYS A 36 -2.438 5.117 0.168 1.00 0.00 C ATOM 518 C CYS A 36 -2.786 6.600 0.075 1.00 0.00 C ATOM 519 O CYS A 36 -3.585 7.010 -0.767 1.00 0.00 O ATOM 520 CB CYS A 36 -1.009 4.885 -0.325 1.00 0.00 C ATOM 521 SG CYS A 36 0.278 5.507 0.805 1.00 0.00 S ATOM 0 H CYS A 36 -3.040 4.045 -1.531 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.509 4.810 1.211 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.858 3.816 -0.478 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.888 5.366 -1.296 1.00 0.00 H new ATOM 0 HG CYS A 36 1.053 6.333 0.167 1.00 0.00 H new ATOM 526 N HIS A 37 -2.180 7.400 0.947 1.00 0.00 N ATOM 527 CA HIS A 37 -2.425 8.837 0.964 1.00 0.00 C ATOM 528 C HIS A 37 -1.303 9.587 0.251 1.00 0.00 C ATOM 529 O HIS A 37 -1.457 10.753 -0.114 1.00 0.00 O ATOM 530 CB HIS A 37 -2.554 9.338 2.402 1.00 0.00 C ATOM 531 CG HIS A 37 -3.949 9.258 2.941 1.00 0.00 C ATOM 532 ND1 HIS A 37 -4.736 8.188 3.205 1.00 0.00 N flip ATOM 533 CD2 HIS A 37 -4.694 10.370 3.272 1.00 0.00 C flip ATOM 534 CE1 HIS A 37 -5.929 8.669 3.686 1.00 0.00 C flip ATOM 535 NE2 HIS A 37 -5.878 9.989 3.717 1.00 0.00 N flip ATOM 0 H HIS A 37 -1.516 7.077 1.651 1.00 0.00 H new ATOM 0 HA HIS A 37 -3.360 9.027 0.436 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -1.892 8.755 3.042 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -2.214 10.372 2.450 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -4.361 11.393 3.182 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -6.772 8.066 3.990 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -6.625 10.608 4.031 1.00 0.00 H new ATOM 544 N ARG A 38 -0.176 8.911 0.057 1.00 0.00 N ATOM 545 CA ARG A 38 0.972 9.514 -0.610 1.00 0.00 C ATOM 546 C ARG A 38 1.049 9.069 -2.068 1.00 0.00 C ATOM 547 O ARG A 38 0.978 9.890 -2.983 1.00 0.00 O ATOM 548 CB ARG A 38 2.265 9.142 0.117 1.00 0.00 C ATOM 549 CG ARG A 38 3.355 10.194 -0.002 1.00 0.00 C ATOM 550 CD ARG A 38 4.529 9.887 0.916 1.00 0.00 C ATOM 551 NE ARG A 38 5.584 10.890 0.809 1.00 0.00 N ATOM 552 CZ ARG A 38 5.589 12.028 1.495 1.00 0.00 C ATOM 553 NH1 ARG A 38 4.600 12.304 2.334 1.00 0.00 N ATOM 554 NH2 ARG A 38 6.585 12.891 1.344 1.00 0.00 N ATOM 0 H ARG A 38 -0.033 7.945 0.352 1.00 0.00 H new ATOM 0 HA ARG A 38 0.848 10.597 -0.584 1.00 0.00 H new ATOM 0 HB2 ARG A 38 2.044 8.977 1.172 1.00 0.00 H new ATOM 0 HB3 ARG A 38 2.637 8.198 -0.282 1.00 0.00 H new ATOM 0 HG2 ARG A 38 3.702 10.244 -1.034 1.00 0.00 H new ATOM 0 HG3 ARG A 38 2.945 11.173 0.245 1.00 0.00 H new ATOM 0 HD2 ARG A 38 4.179 9.837 1.947 1.00 0.00 H new ATOM 0 HD3 ARG A 38 4.935 8.906 0.669 1.00 0.00 H new ATOM 0 HE ARG A 38 6.360 10.707 0.173 1.00 0.00 H new ATOM 0 HH11 ARG A 38 3.833 11.642 2.454 1.00 0.00 H new ATOM 0 HH12 ARG A 38 4.606 13.178 2.860 1.00 0.00 H new ATOM 0 HH21 ARG A 38 7.348 12.681 0.701 1.00 0.00 H new ATOM 0 HH22 ARG A 38 6.588 13.764 1.871 1.00 0.00 H new ATOM 568 N CYS A 39 1.195 7.765 -2.276 1.00 0.00 N ATOM 569 CA CYS A 39 1.283 7.210 -3.621 1.00 0.00 C ATOM 570 C CYS A 39 -0.107 6.968 -4.202 1.00 0.00 C ATOM 571 O CYS A 39 -0.265 6.803 -5.411 1.00 0.00 O ATOM 572 CB CYS A 39 2.076 5.902 -3.605 1.00 0.00 C ATOM 573 SG CYS A 39 1.401 4.638 -2.480 1.00 0.00 S ATOM 0 H CYS A 39 1.255 7.072 -1.530 1.00 0.00 H new ATOM 0 HA CYS A 39 1.800 7.933 -4.252 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.106 5.495 -4.616 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.105 6.117 -3.317 1.00 0.00 H new ATOM 0 HG CYS A 39 1.224 5.156 -1.301 1.00 0.00 H new ATOM 578 N GLN A 40 -1.111 6.950 -3.331 1.00 0.00 N ATOM 579 CA GLN A 40 -2.488 6.728 -3.757 1.00 0.00 C ATOM 580 C GLN A 40 -2.642 5.357 -4.408 1.00 0.00 C ATOM 581 O GLN A 40 -3.283 5.224 -5.450 1.00 0.00 O ATOM 582 CB GLN A 40 -2.924 7.821 -4.734 1.00 0.00 C ATOM 583 CG GLN A 40 -3.233 9.150 -4.062 1.00 0.00 C ATOM 584 CD GLN A 40 -4.636 9.202 -3.491 1.00 0.00 C ATOM 585 OE1 GLN A 40 -5.609 8.880 -4.173 1.00 0.00 O ATOM 586 NE2 GLN A 40 -4.748 9.610 -2.232 1.00 0.00 N ATOM 0 H GLN A 40 -0.997 7.086 -2.327 1.00 0.00 H new ATOM 0 HA GLN A 40 -3.126 6.764 -2.874 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.137 7.971 -5.473 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -3.808 7.482 -5.274 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -2.513 9.325 -3.263 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.109 9.956 -4.785 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -3.915 9.867 -1.703 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -5.667 9.666 -1.794 1.00 0.00 H new ATOM 595 N GLN A 41 -2.050 4.343 -3.786 1.00 0.00 N ATOM 596 CA GLN A 41 -2.121 2.982 -4.307 1.00 0.00 C ATOM 597 C GLN A 41 -2.830 2.059 -3.321 1.00 0.00 C ATOM 598 O GLN A 41 -2.771 2.245 -2.106 1.00 0.00 O ATOM 599 CB GLN A 41 -0.717 2.452 -4.601 1.00 0.00 C ATOM 600 CG GLN A 41 0.010 3.226 -5.689 1.00 0.00 C ATOM 601 CD GLN A 41 -0.727 3.203 -7.013 1.00 0.00 C ATOM 602 OE1 GLN A 41 -1.808 3.777 -7.144 1.00 0.00 O ATOM 603 NE2 GLN A 41 -0.145 2.538 -8.004 1.00 0.00 N ATOM 0 H GLN A 41 -1.516 4.437 -2.922 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.694 3.004 -5.234 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -0.126 2.486 -3.686 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -0.787 1.405 -4.897 1.00 0.00 H new ATOM 0 HG2 GLN A 41 0.141 4.260 -5.368 1.00 0.00 H new ATOM 0 HG3 GLN A 41 1.006 2.805 -5.825 1.00 0.00 H new ATOM 0 HE21 GLN A 41 0.752 2.077 -7.851 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -0.595 2.489 -8.918 1.00 0.00 H new ATOM 612 N PRO A 42 -3.517 1.038 -3.856 1.00 0.00 N ATOM 613 CA PRO A 42 -4.251 0.065 -3.041 1.00 0.00 C ATOM 614 C PRO A 42 -3.320 -0.847 -2.249 1.00 0.00 C ATOM 615 O PRO A 42 -2.948 -1.924 -2.716 1.00 0.00 O ATOM 616 CB PRO A 42 -5.039 -0.742 -4.076 1.00 0.00 C ATOM 617 CG PRO A 42 -4.253 -0.613 -5.334 1.00 0.00 C ATOM 618 CD PRO A 42 -3.631 0.755 -5.296 1.00 0.00 C ATOM 0 HA PRO A 42 -4.877 0.550 -2.292 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -5.136 -1.785 -3.775 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -6.049 -0.350 -4.198 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -3.489 -1.387 -5.398 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -4.894 -0.726 -6.208 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -2.658 0.768 -5.786 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -4.253 1.493 -5.803 1.00 0.00 H new ATOM 626 N ILE A 43 -2.948 -0.410 -1.051 1.00 0.00 N ATOM 627 CA ILE A 43 -2.062 -1.189 -0.195 1.00 0.00 C ATOM 628 C ILE A 43 -2.563 -2.621 -0.045 1.00 0.00 C ATOM 629 O ILE A 43 -1.904 -3.568 -0.472 1.00 0.00 O ATOM 630 CB ILE A 43 -1.927 -0.554 1.201 1.00 0.00 C ATOM 631 CG1 ILE A 43 -1.356 0.861 1.090 1.00 0.00 C ATOM 632 CG2 ILE A 43 -1.047 -1.418 2.093 1.00 0.00 C ATOM 633 CD1 ILE A 43 -1.570 1.699 2.331 1.00 0.00 C ATOM 0 H ILE A 43 -3.246 0.480 -0.651 1.00 0.00 H new ATOM 0 HA ILE A 43 -1.084 -1.198 -0.676 1.00 0.00 H new ATOM 0 HB ILE A 43 -2.917 -0.491 1.652 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -0.287 0.798 0.884 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -1.815 1.363 0.239 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -0.961 -0.956 3.076 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -1.492 -2.408 2.195 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -0.056 -1.510 1.648 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -1.140 2.689 2.180 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -2.638 1.794 2.526 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -1.087 1.219 3.182 1.00 0.00 H new ATOM 645 N GLY A 44 -3.734 -2.772 0.566 1.00 0.00 N ATOM 646 CA GLY A 44 -4.305 -4.092 0.761 1.00 0.00 C ATOM 647 C GLY A 44 -4.081 -4.618 2.164 1.00 0.00 C ATOM 648 O GLY A 44 -4.577 -4.049 3.137 1.00 0.00 O ATOM 0 H GLY A 44 -4.298 -2.004 0.930 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -5.375 -4.056 0.556 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -3.866 -4.784 0.042 1.00 0.00 H new ATOM 652 N THR A 45 -3.332 -5.711 2.272 1.00 0.00 N ATOM 653 CA THR A 45 -3.045 -6.317 3.566 1.00 0.00 C ATOM 654 C THR A 45 -1.553 -6.580 3.731 1.00 0.00 C ATOM 655 O THR A 45 -1.148 -7.625 4.243 1.00 0.00 O ATOM 656 CB THR A 45 -3.811 -7.641 3.749 1.00 0.00 C ATOM 657 OG1 THR A 45 -3.411 -8.581 2.746 1.00 0.00 O ATOM 658 CG2 THR A 45 -5.313 -7.413 3.666 1.00 0.00 C ATOM 0 H THR A 45 -2.913 -6.195 1.478 1.00 0.00 H new ATOM 0 HA THR A 45 -3.373 -5.608 4.326 1.00 0.00 H new ATOM 0 HB THR A 45 -3.573 -8.039 4.735 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.901 -9.420 2.870 1.00 0.00 H new ATOM 0 HG21 THR A 45 -5.833 -8.362 3.798 1.00 0.00 H new ATOM 0 HG22 THR A 45 -5.620 -6.719 4.449 1.00 0.00 H new ATOM 0 HG23 THR A 45 -5.564 -6.994 2.691 1.00 0.00 H new ATOM 666 N LYS A 46 -0.737 -5.626 3.297 1.00 0.00 N ATOM 667 CA LYS A 46 0.712 -5.753 3.398 1.00 0.00 C ATOM 668 C LYS A 46 1.272 -4.785 4.436 1.00 0.00 C ATOM 669 O LYS A 46 0.560 -3.912 4.931 1.00 0.00 O ATOM 670 CB LYS A 46 1.364 -5.492 2.038 1.00 0.00 C ATOM 671 CG LYS A 46 1.511 -4.017 1.707 1.00 0.00 C ATOM 672 CD LYS A 46 1.747 -3.800 0.222 1.00 0.00 C ATOM 673 CE LYS A 46 3.224 -3.890 -0.128 1.00 0.00 C ATOM 674 NZ LYS A 46 3.743 -5.279 0.010 1.00 0.00 N ATOM 0 H LYS A 46 -1.055 -4.755 2.871 1.00 0.00 H new ATOM 0 HA LYS A 46 0.941 -6.771 3.715 1.00 0.00 H new ATOM 0 HB2 LYS A 46 2.349 -5.959 2.021 1.00 0.00 H new ATOM 0 HB3 LYS A 46 0.769 -5.973 1.261 1.00 0.00 H new ATOM 0 HG2 LYS A 46 0.612 -3.483 2.015 1.00 0.00 H new ATOM 0 HG3 LYS A 46 2.342 -3.597 2.274 1.00 0.00 H new ATOM 0 HD2 LYS A 46 1.191 -4.544 -0.348 1.00 0.00 H new ATOM 0 HD3 LYS A 46 1.362 -2.823 -0.069 1.00 0.00 H new ATOM 0 HE2 LYS A 46 3.377 -3.545 -1.151 1.00 0.00 H new ATOM 0 HE3 LYS A 46 3.792 -3.224 0.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 4.483 -5.445 -0.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 4.143 -5.407 0.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 2.966 -5.956 -0.133 1.00 0.00 H new ATOM 688 N SER A 47 2.551 -4.945 4.759 1.00 0.00 N ATOM 689 CA SER A 47 3.205 -4.086 5.739 1.00 0.00 C ATOM 690 C SER A 47 2.925 -2.616 5.446 1.00 0.00 C ATOM 691 O SER A 47 3.442 -2.054 4.480 1.00 0.00 O ATOM 692 CB SER A 47 4.714 -4.339 5.743 1.00 0.00 C ATOM 693 OG SER A 47 5.276 -4.051 7.012 1.00 0.00 O ATOM 0 H SER A 47 3.155 -5.662 4.356 1.00 0.00 H new ATOM 0 HA SER A 47 2.801 -4.325 6.723 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.912 -5.378 5.481 1.00 0.00 H new ATOM 0 HB3 SER A 47 5.191 -3.722 4.982 1.00 0.00 H new ATOM 0 HG SER A 47 6.241 -4.222 6.989 1.00 0.00 H new ATOM 699 N PHE A 48 2.103 -1.998 6.287 1.00 0.00 N ATOM 700 CA PHE A 48 1.752 -0.592 6.119 1.00 0.00 C ATOM 701 C PHE A 48 1.503 0.071 7.471 1.00 0.00 C ATOM 702 O PHE A 48 0.988 -0.556 8.397 1.00 0.00 O ATOM 703 CB PHE A 48 0.510 -0.457 5.235 1.00 0.00 C ATOM 704 CG PHE A 48 -0.779 -0.474 6.006 1.00 0.00 C ATOM 705 CD1 PHE A 48 -1.326 -1.671 6.441 1.00 0.00 C ATOM 706 CD2 PHE A 48 -1.444 0.706 6.296 1.00 0.00 C ATOM 707 CE1 PHE A 48 -2.512 -1.690 7.150 1.00 0.00 C ATOM 708 CE2 PHE A 48 -2.631 0.694 7.004 1.00 0.00 C ATOM 709 CZ PHE A 48 -3.165 -0.506 7.433 1.00 0.00 C ATOM 0 H PHE A 48 1.667 -2.448 7.092 1.00 0.00 H new ATOM 0 HA PHE A 48 2.590 -0.089 5.636 1.00 0.00 H new ATOM 0 HB2 PHE A 48 0.575 0.474 4.671 1.00 0.00 H new ATOM 0 HB3 PHE A 48 0.501 -1.270 4.509 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -0.819 -2.600 6.223 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -1.030 1.647 5.965 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -2.928 -2.630 7.483 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -3.140 1.621 7.222 1.00 0.00 H new ATOM 0 HZ PHE A 48 -4.091 -0.518 7.988 1.00 0.00 H new ATOM 719 N ILE A 49 1.871 1.344 7.575 1.00 0.00 N ATOM 720 CA ILE A 49 1.688 2.093 8.812 1.00 0.00 C ATOM 721 C ILE A 49 0.413 2.929 8.764 1.00 0.00 C ATOM 722 O ILE A 49 0.353 3.978 8.123 1.00 0.00 O ATOM 723 CB ILE A 49 2.886 3.019 9.092 1.00 0.00 C ATOM 724 CG1 ILE A 49 4.166 2.198 9.258 1.00 0.00 C ATOM 725 CG2 ILE A 49 2.626 3.861 10.332 1.00 0.00 C ATOM 726 CD1 ILE A 49 4.891 1.939 7.957 1.00 0.00 C ATOM 0 H ILE A 49 2.297 1.878 6.818 1.00 0.00 H new ATOM 0 HA ILE A 49 1.610 1.361 9.616 1.00 0.00 H new ATOM 0 HB ILE A 49 3.015 3.689 8.242 1.00 0.00 H new ATOM 0 HG12 ILE A 49 4.837 2.720 9.940 1.00 0.00 H new ATOM 0 HG13 ILE A 49 3.918 1.244 9.723 1.00 0.00 H new ATOM 0 HG21 ILE A 49 3.482 4.510 10.517 1.00 0.00 H new ATOM 0 HG22 ILE A 49 1.735 4.470 10.178 1.00 0.00 H new ATOM 0 HG23 ILE A 49 2.475 3.207 11.191 1.00 0.00 H new ATOM 0 HD11 ILE A 49 5.789 1.352 8.151 1.00 0.00 H new ATOM 0 HD12 ILE A 49 4.237 1.389 7.279 1.00 0.00 H new ATOM 0 HD13 ILE A 49 5.170 2.889 7.501 1.00 0.00 H new ATOM 738 N PRO A 50 -0.631 2.455 9.461 1.00 0.00 N ATOM 739 CA PRO A 50 -1.923 3.145 9.516 1.00 0.00 C ATOM 740 C PRO A 50 -1.854 4.443 10.314 1.00 0.00 C ATOM 741 O PRO A 50 -1.558 4.435 11.509 1.00 0.00 O ATOM 742 CB PRO A 50 -2.834 2.135 10.217 1.00 0.00 C ATOM 743 CG PRO A 50 -1.912 1.292 11.029 1.00 0.00 C ATOM 744 CD PRO A 50 -0.630 1.211 10.248 1.00 0.00 C ATOM 0 HA PRO A 50 -2.271 3.439 8.526 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -3.570 2.636 10.846 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -3.388 1.534 9.496 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -1.743 1.733 12.011 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -2.333 0.300 11.193 1.00 0.00 H new ATOM 0 HD2 PRO A 50 0.238 1.152 10.905 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -0.605 0.330 9.607 1.00 0.00 H new ATOM 752 N LYS A 51 -2.129 5.558 9.645 1.00 0.00 N ATOM 753 CA LYS A 51 -2.100 6.865 10.291 1.00 0.00 C ATOM 754 C LYS A 51 -3.417 7.146 11.008 1.00 0.00 C ATOM 755 O LYS A 51 -4.467 6.632 10.623 1.00 0.00 O ATOM 756 CB LYS A 51 -1.825 7.961 9.259 1.00 0.00 C ATOM 757 CG LYS A 51 -1.691 9.347 9.865 1.00 0.00 C ATOM 758 CD LYS A 51 -0.289 9.591 10.396 1.00 0.00 C ATOM 759 CE LYS A 51 0.025 11.076 10.482 1.00 0.00 C ATOM 760 NZ LYS A 51 0.390 11.644 9.155 1.00 0.00 N ATOM 0 H LYS A 51 -2.375 5.582 8.655 1.00 0.00 H new ATOM 0 HA LYS A 51 -1.298 6.860 11.029 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -0.909 7.719 8.720 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -2.633 7.970 8.527 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -1.932 10.098 9.113 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -2.412 9.463 10.674 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -0.189 9.139 11.383 1.00 0.00 H new ATOM 0 HD3 LYS A 51 0.437 9.102 9.747 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -0.840 11.608 10.879 1.00 0.00 H new ATOM 0 HE3 LYS A 51 0.845 11.234 11.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 0.597 12.658 9.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 1.231 11.154 8.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -0.402 11.517 8.493 1.00 0.00 H new ATOM 774 N ASP A 52 -3.353 7.967 12.051 1.00 0.00 N ATOM 775 CA ASP A 52 -4.541 8.319 12.820 1.00 0.00 C ATOM 776 C ASP A 52 -5.781 8.324 11.933 1.00 0.00 C ATOM 777 O ASP A 52 -6.673 7.492 12.091 1.00 0.00 O ATOM 778 CB ASP A 52 -4.362 9.689 13.476 1.00 0.00 C ATOM 779 CG ASP A 52 -3.553 9.617 14.756 1.00 0.00 C ATOM 780 OD1 ASP A 52 -2.734 8.684 14.889 1.00 0.00 O ATOM 781 OD2 ASP A 52 -3.737 10.496 15.624 1.00 0.00 O ATOM 0 H ASP A 52 -2.492 8.401 12.383 1.00 0.00 H new ATOM 0 HA ASP A 52 -4.676 7.567 13.598 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -3.869 10.362 12.775 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -5.341 10.116 13.692 1.00 0.00 H new ATOM 786 N ASN A 53 -5.831 9.269 10.999 1.00 0.00 N ATOM 787 CA ASN A 53 -6.963 9.383 10.087 1.00 0.00 C ATOM 788 C ASN A 53 -6.508 9.257 8.636 1.00 0.00 C ATOM 789 O ASN A 53 -7.131 9.810 7.730 1.00 0.00 O ATOM 790 CB ASN A 53 -7.678 10.720 10.294 1.00 0.00 C ATOM 791 CG ASN A 53 -8.825 10.919 9.322 1.00 0.00 C ATOM 792 OD1 ASN A 53 -9.740 10.098 9.247 1.00 0.00 O ATOM 793 ND2 ASN A 53 -8.781 12.013 8.571 1.00 0.00 N ATOM 0 H ASN A 53 -5.101 9.966 10.854 1.00 0.00 H new ATOM 0 HA ASN A 53 -7.656 8.570 10.304 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -8.057 10.772 11.315 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -6.962 11.534 10.178 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -9.525 12.200 7.899 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -8.003 12.666 8.667 1.00 0.00 H new ATOM 800 N GLN A 54 -5.420 8.524 8.425 1.00 0.00 N ATOM 801 CA GLN A 54 -4.882 8.325 7.085 1.00 0.00 C ATOM 802 C GLN A 54 -4.112 7.011 6.997 1.00 0.00 C ATOM 803 O GLN A 54 -3.969 6.297 7.988 1.00 0.00 O ATOM 804 CB GLN A 54 -3.970 9.491 6.700 1.00 0.00 C ATOM 805 CG GLN A 54 -4.659 10.845 6.752 1.00 0.00 C ATOM 806 CD GLN A 54 -3.931 11.901 5.943 1.00 0.00 C ATOM 807 OE1 GLN A 54 -2.921 11.619 5.297 1.00 0.00 O ATOM 808 NE2 GLN A 54 -4.441 13.127 5.975 1.00 0.00 N ATOM 0 H GLN A 54 -4.894 8.058 9.164 1.00 0.00 H new ATOM 0 HA GLN A 54 -5.719 8.282 6.388 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -3.110 9.505 7.369 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -3.588 9.325 5.693 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -5.678 10.745 6.378 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -4.731 11.172 7.789 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -5.280 13.316 6.524 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -3.994 13.879 5.451 1.00 0.00 H new ATOM 817 N ASN A 55 -3.619 6.699 5.803 1.00 0.00 N ATOM 818 CA ASN A 55 -2.864 5.470 5.585 1.00 0.00 C ATOM 819 C ASN A 55 -1.618 5.738 4.747 1.00 0.00 C ATOM 820 O ASN A 55 -1.678 6.425 3.727 1.00 0.00 O ATOM 821 CB ASN A 55 -3.741 4.424 4.895 1.00 0.00 C ATOM 822 CG ASN A 55 -5.173 4.450 5.393 1.00 0.00 C ATOM 823 OD1 ASN A 55 -5.475 3.604 6.371 1.00 0.00 O flip ATOM 824 ND2 ASN A 55 -5.998 5.222 4.904 1.00 0.00 N flip ATOM 0 H ASN A 55 -3.729 7.280 4.972 1.00 0.00 H new ATOM 0 HA ASN A 55 -2.551 5.088 6.557 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -3.730 4.598 3.819 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -3.319 3.433 5.062 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -5.722 5.855 4.154 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -6.958 5.228 5.249 1.00 0.00 H new ATOM 831 N PHE A 56 -0.488 5.191 5.184 1.00 0.00 N ATOM 832 CA PHE A 56 0.773 5.371 4.475 1.00 0.00 C ATOM 833 C PHE A 56 1.608 4.095 4.518 1.00 0.00 C ATOM 834 O PHE A 56 1.797 3.497 5.578 1.00 0.00 O ATOM 835 CB PHE A 56 1.564 6.531 5.084 1.00 0.00 C ATOM 836 CG PHE A 56 0.880 7.862 4.943 1.00 0.00 C ATOM 837 CD1 PHE A 56 1.055 8.628 3.802 1.00 0.00 C ATOM 838 CD2 PHE A 56 0.064 8.346 5.952 1.00 0.00 C ATOM 839 CE1 PHE A 56 0.427 9.852 3.669 1.00 0.00 C ATOM 840 CE2 PHE A 56 -0.567 9.569 5.824 1.00 0.00 C ATOM 841 CZ PHE A 56 -0.384 10.324 4.682 1.00 0.00 C ATOM 0 H PHE A 56 -0.420 4.619 6.026 1.00 0.00 H new ATOM 0 HA PHE A 56 0.546 5.601 3.434 1.00 0.00 H new ATOM 0 HB2 PHE A 56 1.734 6.329 6.142 1.00 0.00 H new ATOM 0 HB3 PHE A 56 2.543 6.582 4.608 1.00 0.00 H new ATOM 0 HD1 PHE A 56 1.690 8.264 3.007 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -0.081 7.761 6.849 1.00 0.00 H new ATOM 0 HE1 PHE A 56 0.570 10.439 2.774 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -1.203 9.934 6.617 1.00 0.00 H new ATOM 0 HZ PHE A 56 -0.874 11.281 4.582 1.00 0.00 H new ATOM 851 N CYS A 57 2.105 3.682 3.357 1.00 0.00 N ATOM 852 CA CYS A 57 2.919 2.476 3.259 1.00 0.00 C ATOM 853 C CYS A 57 4.201 2.617 4.075 1.00 0.00 C ATOM 854 O CYS A 57 4.421 3.633 4.735 1.00 0.00 O ATOM 855 CB CYS A 57 3.263 2.185 1.797 1.00 0.00 C ATOM 856 SG CYS A 57 1.934 2.604 0.623 1.00 0.00 S ATOM 0 H CYS A 57 1.958 4.165 2.471 1.00 0.00 H new ATOM 0 HA CYS A 57 2.341 1.644 3.662 1.00 0.00 H new ATOM 0 HB2 CYS A 57 4.160 2.743 1.528 1.00 0.00 H new ATOM 0 HB3 CYS A 57 3.503 1.127 1.695 1.00 0.00 H new ATOM 0 HG CYS A 57 1.674 3.875 0.698 1.00 0.00 H new ATOM 861 N VAL A 58 5.043 1.590 4.026 1.00 0.00 N ATOM 862 CA VAL A 58 6.303 1.599 4.759 1.00 0.00 C ATOM 863 C VAL A 58 7.248 2.665 4.216 1.00 0.00 C ATOM 864 O VAL A 58 7.807 3.471 4.959 1.00 0.00 O ATOM 865 CB VAL A 58 7.001 0.227 4.692 1.00 0.00 C ATOM 866 CG1 VAL A 58 8.445 0.340 5.158 1.00 0.00 C ATOM 867 CG2 VAL A 58 6.243 -0.797 5.522 1.00 0.00 C ATOM 0 H VAL A 58 4.875 0.741 3.486 1.00 0.00 H new ATOM 0 HA VAL A 58 6.063 1.826 5.798 1.00 0.00 H new ATOM 0 HB VAL A 58 7.004 -0.110 3.655 1.00 0.00 H new ATOM 0 HG11 VAL A 58 8.922 -0.638 5.104 1.00 0.00 H new ATOM 0 HG12 VAL A 58 8.980 1.041 4.517 1.00 0.00 H new ATOM 0 HG13 VAL A 58 8.468 0.699 6.187 1.00 0.00 H new ATOM 0 HG21 VAL A 58 6.750 -1.760 5.463 1.00 0.00 H new ATOM 0 HG22 VAL A 58 6.207 -0.469 6.561 1.00 0.00 H new ATOM 0 HG23 VAL A 58 5.228 -0.897 5.138 1.00 0.00 H new ATOM 877 N PRO A 59 7.431 2.671 2.887 1.00 0.00 N ATOM 878 CA PRO A 59 8.307 3.634 2.213 1.00 0.00 C ATOM 879 C PRO A 59 7.742 5.050 2.241 1.00 0.00 C ATOM 880 O PRO A 59 8.487 6.028 2.167 1.00 0.00 O ATOM 881 CB PRO A 59 8.370 3.111 0.776 1.00 0.00 C ATOM 882 CG PRO A 59 7.107 2.341 0.597 1.00 0.00 C ATOM 883 CD PRO A 59 6.796 1.739 1.940 1.00 0.00 C ATOM 0 HA PRO A 59 9.281 3.708 2.697 1.00 0.00 H new ATOM 0 HB2 PRO A 59 8.439 3.930 0.060 1.00 0.00 H new ATOM 0 HB3 PRO A 59 9.244 2.478 0.623 1.00 0.00 H new ATOM 0 HG2 PRO A 59 6.298 2.991 0.264 1.00 0.00 H new ATOM 0 HG3 PRO A 59 7.226 1.566 -0.160 1.00 0.00 H new ATOM 0 HD2 PRO A 59 5.722 1.665 2.108 1.00 0.00 H new ATOM 0 HD3 PRO A 59 7.203 0.732 2.033 1.00 0.00 H new ATOM 891 N CYS A 60 6.422 5.153 2.348 1.00 0.00 N ATOM 892 CA CYS A 60 5.756 6.450 2.386 1.00 0.00 C ATOM 893 C CYS A 60 5.749 7.017 3.802 1.00 0.00 C ATOM 894 O CYS A 60 6.200 8.138 4.036 1.00 0.00 O ATOM 895 CB CYS A 60 4.322 6.325 1.867 1.00 0.00 C ATOM 896 SG CYS A 60 4.205 5.858 0.110 1.00 0.00 S ATOM 0 H CYS A 60 5.792 4.354 2.410 1.00 0.00 H new ATOM 0 HA CYS A 60 6.310 7.134 1.743 1.00 0.00 H new ATOM 0 HB2 CYS A 60 3.794 5.582 2.465 1.00 0.00 H new ATOM 0 HB3 CYS A 60 3.810 7.276 2.014 1.00 0.00 H new ATOM 0 HG CYS A 60 2.971 5.569 -0.181 1.00 0.00 H new ATOM 901 N TYR A 61 5.234 6.234 4.744 1.00 0.00 N ATOM 902 CA TYR A 61 5.166 6.658 6.137 1.00 0.00 C ATOM 903 C TYR A 61 6.546 7.055 6.654 1.00 0.00 C ATOM 904 O TYR A 61 6.726 8.144 7.198 1.00 0.00 O ATOM 905 CB TYR A 61 4.587 5.539 7.005 1.00 0.00 C ATOM 906 CG TYR A 61 4.371 5.941 8.447 1.00 0.00 C ATOM 907 CD1 TYR A 61 3.283 6.722 8.815 1.00 0.00 C ATOM 908 CD2 TYR A 61 5.256 5.541 9.440 1.00 0.00 C ATOM 909 CE1 TYR A 61 3.082 7.092 10.131 1.00 0.00 C ATOM 910 CE2 TYR A 61 5.063 5.905 10.758 1.00 0.00 C ATOM 911 CZ TYR A 61 3.974 6.681 11.099 1.00 0.00 C ATOM 912 OH TYR A 61 3.779 7.047 12.411 1.00 0.00 O ATOM 0 H TYR A 61 4.858 5.302 4.568 1.00 0.00 H new ATOM 0 HA TYR A 61 4.512 7.528 6.194 1.00 0.00 H new ATOM 0 HB2 TYR A 61 3.636 5.216 6.580 1.00 0.00 H new ATOM 0 HB3 TYR A 61 5.258 4.681 6.972 1.00 0.00 H new ATOM 0 HD1 TYR A 61 2.582 7.046 8.060 1.00 0.00 H new ATOM 0 HD2 TYR A 61 6.110 4.935 9.177 1.00 0.00 H new ATOM 0 HE1 TYR A 61 2.231 7.700 10.400 1.00 0.00 H new ATOM 0 HE2 TYR A 61 5.760 5.584 11.518 1.00 0.00 H new ATOM 0 HH TYR A 61 4.497 6.674 12.965 1.00 0.00 H new ATOM 922 N GLU A 62 7.516 6.163 6.478 1.00 0.00 N ATOM 923 CA GLU A 62 8.879 6.420 6.927 1.00 0.00 C ATOM 924 C GLU A 62 9.324 7.827 6.536 1.00 0.00 C ATOM 925 O GLU A 62 9.910 8.551 7.341 1.00 0.00 O ATOM 926 CB GLU A 62 9.838 5.386 6.333 1.00 0.00 C ATOM 927 CG GLU A 62 9.894 4.087 7.119 1.00 0.00 C ATOM 928 CD GLU A 62 10.713 4.208 8.389 1.00 0.00 C ATOM 929 OE1 GLU A 62 10.211 4.804 9.365 1.00 0.00 O ATOM 930 OE2 GLU A 62 11.856 3.705 8.408 1.00 0.00 O ATOM 0 H GLU A 62 7.383 5.257 6.028 1.00 0.00 H new ATOM 0 HA GLU A 62 8.898 6.340 8.014 1.00 0.00 H new ATOM 0 HB2 GLU A 62 9.536 5.168 5.309 1.00 0.00 H new ATOM 0 HB3 GLU A 62 10.839 5.816 6.286 1.00 0.00 H new ATOM 0 HG2 GLU A 62 8.880 3.777 7.373 1.00 0.00 H new ATOM 0 HG3 GLU A 62 10.319 3.304 6.490 1.00 0.00 H new ATOM 937 N LYS A 63 9.043 8.206 5.294 1.00 0.00 N ATOM 938 CA LYS A 63 9.413 9.525 4.794 1.00 0.00 C ATOM 939 C LYS A 63 8.867 10.623 5.700 1.00 0.00 C ATOM 940 O LYS A 63 9.587 11.550 6.070 1.00 0.00 O ATOM 941 CB LYS A 63 8.890 9.718 3.369 1.00 0.00 C ATOM 942 CG LYS A 63 9.651 8.915 2.328 1.00 0.00 C ATOM 943 CD LYS A 63 8.991 9.006 0.962 1.00 0.00 C ATOM 944 CE LYS A 63 9.998 8.797 -0.159 1.00 0.00 C ATOM 945 NZ LYS A 63 10.754 10.044 -0.465 1.00 0.00 N ATOM 0 H LYS A 63 8.560 7.618 4.615 1.00 0.00 H new ATOM 0 HA LYS A 63 10.501 9.591 4.787 1.00 0.00 H new ATOM 0 HB2 LYS A 63 7.838 9.436 3.336 1.00 0.00 H new ATOM 0 HB3 LYS A 63 8.944 10.776 3.111 1.00 0.00 H new ATOM 0 HG2 LYS A 63 10.676 9.280 2.263 1.00 0.00 H new ATOM 0 HG3 LYS A 63 9.704 7.872 2.639 1.00 0.00 H new ATOM 0 HD2 LYS A 63 8.202 8.258 0.888 1.00 0.00 H new ATOM 0 HD3 LYS A 63 8.517 9.981 0.850 1.00 0.00 H new ATOM 0 HE2 LYS A 63 10.696 8.009 0.122 1.00 0.00 H new ATOM 0 HE3 LYS A 63 9.479 8.458 -1.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 11.430 9.860 -1.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 10.090 10.789 -0.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 11.270 10.354 0.383 1.00 0.00 H new