USER MOD reduce.3.24.130724 H: found=0, std=0, add=386, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 380 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 42 CYS SG : rot 156:sc= -67.8! USER MOD Set 1.2: A 44 ASN : amide:sc= -12.8! C(o=-2.4e+02!,f=-4.1e+02!) USER MOD Set 1.3: A 47 CYS SG : rot -113:sc= -48.7! USER MOD Set 1.4: A 69 CYS SG : rot 140:sc= -64.1! USER MOD Set 1.5: A 73 CYS SG : rot -153:sc= -47.5! USER MOD Set 2.1: A 33 ASN : amide:sc= -8.52! K(o=-39!,f=-29) USER MOD Set 2.2: A 36 TYR OH : rot 106:sc= -0.183 USER MOD Set 2.3: A 39 MET CE :methyl -136:sc= -10.1! (180deg=-12.6!) USER MOD Set 2.4: A 53 HIS : no HE2:sc= -20! C(o=-39!,f=-36!) USER MOD Set 3.1: A 29 CYS SG : rot -129:sc= -38! USER MOD Set 3.2: A 31 CYS SG : rot 89:sc= -39.3! USER MOD Set 3.3: A 56 CYS SG : rot -106:sc= -40.6! USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= -0.815 USER MOD Single : A 54 TYR OH : rot 80:sc= 0.94 USER MOD Single : A 60 LYS NZ :NH3+ 149:sc= -0.246 (180deg=-1.02) USER MOD Single : A 61 GLN : amide:sc= -0.0731 K(o=-0.073,f=-0.69) USER MOD Single : A 64 LYS NZ :NH3+ -146:sc= -0.0992 (180deg=-0.841) USER MOD Single : A 66 LYS NZ :NH3+ 156:sc= -0.0655 (180deg=-0.501) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 180:sc= -0.0403 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ -154:sc= 0.0503 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -0.173 K(o=-0.17,f=-0.69) USER MOD ----------------------------------------------------------------- ATOM 48 N VAL A 27 -8.469 8.622 -5.435 1.00 12.50 N ATOM 49 CA VAL A 27 -7.713 7.847 -6.420 1.00 12.50 C ATOM 50 C VAL A 27 -6.295 7.663 -5.886 1.00 12.50 C ATOM 51 O VAL A 27 -5.635 8.646 -5.549 1.00 12.50 O ATOM 52 CB VAL A 27 -7.674 8.573 -7.768 1.00 16.66 C ATOM 53 CG1 VAL A 27 -6.663 7.896 -8.698 1.00 16.66 C ATOM 54 CG2 VAL A 27 -9.055 8.514 -8.421 1.00 16.66 C ATOM 0 HA VAL A 27 -8.192 6.881 -6.576 1.00 12.50 H new ATOM 0 HB VAL A 27 -7.382 9.610 -7.600 1.00 16.66 H new ATOM 0 HG11 VAL A 27 -6.642 8.419 -9.654 1.00 16.66 H new ATOM 0 HG12 VAL A 27 -5.672 7.929 -8.244 1.00 16.66 H new ATOM 0 HG13 VAL A 27 -6.954 6.858 -8.858 1.00 16.66 H new ATOM 0 HG21 VAL A 27 -9.026 9.031 -9.380 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -9.339 7.473 -8.578 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -9.786 8.996 -7.771 1.00 16.66 H new ATOM 64 N TYR A 28 -5.840 6.415 -5.750 1.00 12.50 N ATOM 65 CA TYR A 28 -4.514 6.187 -5.182 1.00 12.50 C ATOM 66 C TYR A 28 -3.643 5.226 -6.002 1.00 12.50 C ATOM 67 O TYR A 28 -2.862 5.662 -6.847 1.00 12.50 O ATOM 68 CB TYR A 28 -4.676 5.644 -3.759 1.00 12.50 C ATOM 69 CG TYR A 28 -5.044 6.759 -2.797 1.00 12.50 C ATOM 70 CD1 TYR A 28 -4.414 8.009 -2.869 1.00 12.50 C ATOM 71 CD2 TYR A 28 -6.013 6.526 -1.813 1.00 12.50 C ATOM 72 CE1 TYR A 28 -4.755 9.018 -1.960 1.00 12.50 C ATOM 73 CE2 TYR A 28 -6.356 7.535 -0.909 1.00 12.50 C ATOM 74 CZ TYR A 28 -5.725 8.780 -0.980 1.00 12.50 C ATOM 75 OH TYR A 28 -6.055 9.770 -0.079 1.00 12.50 O ATOM 0 H TYR A 28 -6.352 5.574 -6.016 1.00 12.50 H new ATOM 0 HA TYR A 28 -3.995 7.146 -5.189 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -5.448 4.875 -3.744 1.00 12.50 H new ATOM 0 HB3 TYR A 28 -3.748 5.171 -3.437 1.00 12.50 H new ATOM 0 HD1 TYR A 28 -3.666 8.194 -3.625 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -6.497 5.563 -1.753 1.00 12.50 H new ATOM 0 HE1 TYR A 28 -4.269 9.981 -2.015 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -7.108 7.353 -0.156 1.00 12.50 H new ATOM 0 HH TYR A 28 -6.746 9.439 0.532 1.00 12.50 H new ATOM 85 N CYS A 29 -3.745 3.924 -5.702 1.00 12.50 N ATOM 86 CA CYS A 29 -2.923 2.906 -6.373 1.00 12.50 C ATOM 87 C CYS A 29 -2.862 3.097 -7.884 1.00 12.50 C ATOM 88 O CYS A 29 -3.674 3.816 -8.470 1.00 12.50 O ATOM 89 CB CYS A 29 -3.443 1.497 -6.036 1.00 12.50 C ATOM 90 SG CYS A 29 -4.411 0.785 -7.425 1.00 12.50 S ATOM 0 H CYS A 29 -4.386 3.551 -5.002 1.00 12.50 H new ATOM 0 HA CYS A 29 -1.906 3.022 -5.998 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -2.602 0.843 -5.805 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -4.066 1.542 -5.143 1.00 12.50 H new ATOM 0 HG CYS A 29 -5.557 0.360 -6.982 1.00 12.50 H new ATOM 95 N PHE A 30 -1.884 2.430 -8.505 1.00 12.50 N ATOM 96 CA PHE A 30 -1.695 2.500 -9.955 1.00 12.50 C ATOM 97 C PHE A 30 -2.887 1.882 -10.685 1.00 12.50 C ATOM 98 O PHE A 30 -2.774 1.449 -11.833 1.00 12.50 O ATOM 99 CB PHE A 30 -0.433 1.730 -10.355 1.00 16.66 C ATOM 100 CG PHE A 30 0.802 2.457 -9.879 1.00 16.66 C ATOM 101 CD1 PHE A 30 1.244 3.603 -10.550 1.00 16.66 C ATOM 102 CD2 PHE A 30 1.514 1.972 -8.777 1.00 16.66 C ATOM 103 CE1 PHE A 30 2.397 4.263 -10.117 1.00 50.00 C ATOM 104 CE2 PHE A 30 2.666 2.633 -8.342 1.00 50.00 C ATOM 105 CZ PHE A 30 3.110 3.779 -9.012 1.00 50.00 C ATOM 0 H PHE A 30 -1.210 1.834 -8.024 1.00 12.50 H new ATOM 0 HA PHE A 30 -1.601 3.550 -10.232 1.00 12.50 H new ATOM 0 HB2 PHE A 30 -0.460 0.728 -9.927 1.00 16.66 H new ATOM 0 HB3 PHE A 30 -0.399 1.613 -11.438 1.00 16.66 H new ATOM 0 HD1 PHE A 30 0.695 3.977 -11.401 1.00 16.66 H new ATOM 0 HD2 PHE A 30 1.173 1.086 -8.262 1.00 16.66 H new ATOM 0 HE1 PHE A 30 2.739 5.147 -10.635 1.00 50.00 H new ATOM 0 HE2 PHE A 30 3.213 2.260 -7.489 1.00 50.00 H new ATOM 0 HZ PHE A 30 4.001 4.290 -8.678 1.00 50.00 H new ATOM 115 N CYS A 31 -4.020 1.829 -10.003 1.00 12.50 N ATOM 116 CA CYS A 31 -5.225 1.254 -10.567 1.00 12.50 C ATOM 117 C CYS A 31 -6.024 2.313 -11.321 1.00 12.50 C ATOM 118 O CYS A 31 -6.294 2.154 -12.509 1.00 12.50 O ATOM 119 CB CYS A 31 -6.071 0.673 -9.434 1.00 12.50 C ATOM 120 SG CYS A 31 -5.011 0.405 -7.962 1.00 12.50 S ATOM 0 H CYS A 31 -4.128 2.181 -9.052 1.00 12.50 H new ATOM 0 HA CYS A 31 -4.953 0.468 -11.271 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -6.888 1.352 -9.189 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -6.522 -0.268 -9.748 1.00 12.50 H new ATOM 0 HG CYS A 31 -4.994 1.484 -7.238 1.00 12.50 H new ATOM 125 N ARG A 32 -6.374 3.387 -10.598 1.00 12.50 N ATOM 126 CA ARG A 32 -7.136 4.533 -11.131 1.00 12.50 C ATOM 127 C ARG A 32 -8.288 4.883 -10.193 1.00 12.50 C ATOM 128 O ARG A 32 -8.874 5.958 -10.295 1.00 12.50 O ATOM 129 CB ARG A 32 -7.683 4.298 -12.548 1.00 12.50 C ATOM 130 CG ARG A 32 -8.807 3.256 -12.526 1.00 12.50 C ATOM 131 CD ARG A 32 -10.038 3.819 -13.241 1.00 50.00 C ATOM 132 NE ARG A 32 -9.763 3.977 -14.669 1.00 50.00 N ATOM 133 CZ ARG A 32 -10.747 4.157 -15.548 1.00 50.00 C ATOM 134 NH1 ARG A 32 -11.990 4.195 -15.147 1.00 50.00 N ATOM 135 NH2 ARG A 32 -10.470 4.294 -16.816 1.00 50.00 N ATOM 0 H ARG A 32 -6.134 3.488 -9.612 1.00 12.50 H new ATOM 0 HA ARG A 32 -6.432 5.363 -11.195 1.00 12.50 H new ATOM 0 HB2 ARG A 32 -8.057 5.236 -12.960 1.00 12.50 H new ATOM 0 HB3 ARG A 32 -6.879 3.960 -13.203 1.00 12.50 H new ATOM 0 HG2 ARG A 32 -8.477 2.339 -13.014 1.00 12.50 H new ATOM 0 HG3 ARG A 32 -9.057 2.997 -11.497 1.00 12.50 H new ATOM 0 HD2 ARG A 32 -10.888 3.151 -13.098 1.00 50.00 H new ATOM 0 HD3 ARG A 32 -10.312 4.781 -12.807 1.00 50.00 H new ATOM 0 HE ARG A 32 -8.798 3.949 -14.998 1.00 50.00 H new ATOM 0 HH11 ARG A 32 -12.210 4.087 -14.157 1.00 50.00 H new ATOM 0 HH12 ARG A 32 -12.740 4.333 -15.824 1.00 50.00 H new ATOM 0 HH21 ARG A 32 -9.501 4.263 -17.133 1.00 50.00 H new ATOM 0 HH22 ARG A 32 -11.223 4.432 -17.490 1.00 50.00 H new ATOM 149 N ASN A 33 -8.583 3.981 -9.256 1.00 12.50 N ATOM 150 CA ASN A 33 -9.637 4.221 -8.277 1.00 12.50 C ATOM 151 C ASN A 33 -8.976 4.494 -6.932 1.00 12.50 C ATOM 152 O ASN A 33 -7.768 4.734 -6.878 1.00 12.50 O ATOM 153 CB ASN A 33 -10.601 3.028 -8.177 1.00 12.50 C ATOM 154 CG ASN A 33 -9.884 1.712 -8.454 1.00 12.50 C ATOM 155 OD1 ASN A 33 -10.436 0.835 -9.115 1.00 50.00 O ATOM 156 ND2 ASN A 33 -8.682 1.520 -7.997 1.00 50.00 N ATOM 0 H ASN A 33 -8.109 3.084 -9.157 1.00 12.50 H new ATOM 0 HA ASN A 33 -10.233 5.079 -8.589 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -11.046 3.000 -7.182 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -11.417 3.157 -8.888 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -8.198 0.642 -8.187 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -8.223 2.247 -7.448 1.00 50.00 H new ATOM 163 N VAL A 34 -9.744 4.479 -5.849 1.00 12.50 N ATOM 164 CA VAL A 34 -9.157 4.762 -4.539 1.00 12.50 C ATOM 165 C VAL A 34 -9.451 3.686 -3.505 1.00 12.50 C ATOM 166 O VAL A 34 -9.911 2.586 -3.823 1.00 12.50 O ATOM 167 CB VAL A 34 -9.688 6.101 -4.042 1.00 12.50 C ATOM 168 CG1 VAL A 34 -10.933 5.898 -3.174 1.00 12.50 C ATOM 169 CG2 VAL A 34 -8.604 6.817 -3.234 1.00 12.50 C ATOM 0 H VAL A 34 -10.745 4.281 -5.845 1.00 12.50 H new ATOM 0 HA VAL A 34 -8.075 4.787 -4.666 1.00 12.50 H new ATOM 0 HB VAL A 34 -9.961 6.710 -4.904 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -11.297 6.865 -2.829 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -11.709 5.406 -3.760 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -10.680 5.278 -2.314 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -8.987 7.774 -2.880 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -8.320 6.201 -2.380 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -7.732 6.986 -3.865 1.00 12.50 H new ATOM 179 N SER A 35 -9.177 4.053 -2.254 1.00 12.50 N ATOM 180 CA SER A 35 -9.392 3.190 -1.106 1.00 12.50 C ATOM 181 C SER A 35 -10.867 2.858 -0.950 1.00 12.50 C ATOM 182 O SER A 35 -11.615 3.615 -0.331 1.00 12.50 O ATOM 183 CB SER A 35 -8.908 3.907 0.161 1.00 12.50 C ATOM 184 OG SER A 35 -9.268 3.143 1.308 1.00 12.50 O ATOM 0 H SER A 35 -8.796 4.968 -2.012 1.00 12.50 H new ATOM 0 HA SER A 35 -8.836 2.265 -1.257 1.00 12.50 H new ATOM 0 HB2 SER A 35 -7.827 4.041 0.125 1.00 12.50 H new ATOM 0 HB3 SER A 35 -9.350 4.901 0.220 1.00 12.50 H new ATOM 0 HG SER A 35 -8.957 3.601 2.117 1.00 12.50 H new ATOM 190 N TYR A 36 -11.281 1.719 -1.491 1.00 12.50 N ATOM 191 CA TYR A 36 -12.669 1.308 -1.364 1.00 12.50 C ATOM 192 C TYR A 36 -12.962 1.033 0.103 1.00 12.50 C ATOM 193 O TYR A 36 -14.042 1.344 0.609 1.00 12.50 O ATOM 194 CB TYR A 36 -12.949 0.050 -2.193 1.00 12.50 C ATOM 195 CG TYR A 36 -11.927 -0.102 -3.294 1.00 12.50 C ATOM 196 CD1 TYR A 36 -12.029 0.666 -4.458 1.00 12.50 C ATOM 197 CD2 TYR A 36 -10.882 -1.024 -3.153 1.00 12.50 C ATOM 198 CE1 TYR A 36 -11.086 0.510 -5.483 1.00 12.50 C ATOM 199 CE2 TYR A 36 -9.939 -1.177 -4.175 1.00 12.50 C ATOM 200 CZ TYR A 36 -10.042 -0.413 -5.338 1.00 12.50 C ATOM 201 OH TYR A 36 -9.111 -0.567 -6.346 1.00 12.50 O ATOM 0 H TYR A 36 -10.686 1.075 -2.012 1.00 12.50 H new ATOM 0 HA TYR A 36 -13.312 2.105 -1.737 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -12.929 -0.828 -1.548 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -13.949 0.107 -2.623 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -12.833 1.378 -4.567 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -10.804 -1.618 -2.254 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -11.164 1.101 -6.384 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -9.132 -1.886 -4.064 1.00 12.50 H new ATOM 0 HH TYR A 36 -8.268 -0.145 -6.080 1.00 12.50 H new ATOM 211 N GLY A 37 -11.969 0.462 0.778 1.00 16.66 N ATOM 212 CA GLY A 37 -12.077 0.146 2.197 1.00 16.66 C ATOM 213 C GLY A 37 -10.695 -0.160 2.776 1.00 16.66 C ATOM 214 O GLY A 37 -9.869 0.742 2.928 1.00 16.66 O ATOM 0 H GLY A 37 -11.074 0.207 0.360 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -12.526 0.984 2.731 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -12.736 -0.711 2.337 1.00 16.66 H new ATOM 218 N PRO A 38 -10.429 -1.409 3.085 1.00 12.50 N ATOM 219 CA PRO A 38 -9.111 -1.841 3.642 1.00 12.50 C ATOM 220 C PRO A 38 -7.955 -1.225 2.863 1.00 12.50 C ATOM 221 O PRO A 38 -7.773 -1.515 1.679 1.00 12.50 O ATOM 222 CB PRO A 38 -9.135 -3.361 3.487 1.00 50.00 C ATOM 223 CG PRO A 38 -10.579 -3.743 3.475 1.00 50.00 C ATOM 224 CD PRO A 38 -11.357 -2.541 2.936 1.00 50.00 C ATOM 0 HA PRO A 38 -8.965 -1.525 4.675 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -8.641 -3.668 2.565 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -8.608 -3.847 4.308 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -10.741 -4.619 2.847 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -10.917 -4.003 4.478 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -11.642 -2.687 1.894 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -12.276 -2.378 3.498 1.00 50.00 H new ATOM 232 N MET A 39 -7.199 -0.351 3.519 1.00 12.50 N ATOM 233 CA MET A 39 -6.093 0.320 2.848 1.00 12.50 C ATOM 234 C MET A 39 -4.822 0.326 3.680 1.00 12.50 C ATOM 235 O MET A 39 -4.804 -0.093 4.838 1.00 12.50 O ATOM 236 CB MET A 39 -6.488 1.762 2.533 1.00 12.50 C ATOM 237 CG MET A 39 -6.520 1.959 1.022 1.00 12.50 C ATOM 238 SD MET A 39 -5.760 3.543 0.600 1.00 12.50 S ATOM 239 CE MET A 39 -5.807 3.303 -1.187 1.00 12.50 C ATOM 0 H MET A 39 -7.328 -0.094 4.498 1.00 12.50 H new ATOM 0 HA MET A 39 -5.887 -0.236 1.933 1.00 12.50 H new ATOM 0 HB2 MET A 39 -7.466 1.985 2.961 1.00 12.50 H new ATOM 0 HB3 MET A 39 -5.777 2.453 2.986 1.00 12.50 H new ATOM 0 HG2 MET A 39 -5.988 1.146 0.528 1.00 12.50 H new ATOM 0 HG3 MET A 39 -7.549 1.931 0.663 1.00 12.50 H new ATOM 0 HE1 MET A 39 -4.856 3.613 -1.621 1.00 12.50 H new ATOM 0 HE2 MET A 39 -5.981 2.250 -1.408 1.00 12.50 H new ATOM 0 HE3 MET A 39 -6.612 3.901 -1.613 1.00 12.50 H new ATOM 249 N VAL A 40 -3.760 0.812 3.052 1.00 12.50 N ATOM 250 CA VAL A 40 -2.455 0.889 3.683 1.00 12.50 C ATOM 251 C VAL A 40 -1.580 1.899 2.945 1.00 12.50 C ATOM 252 O VAL A 40 -1.757 2.123 1.747 1.00 12.50 O ATOM 253 CB VAL A 40 -1.790 -0.484 3.625 1.00 12.50 C ATOM 254 CG1 VAL A 40 -1.565 -0.865 2.156 1.00 12.50 C ATOM 255 CG2 VAL A 40 -0.447 -0.440 4.365 1.00 12.50 C ATOM 0 H VAL A 40 -3.781 1.162 2.094 1.00 12.50 H new ATOM 0 HA VAL A 40 -2.574 1.204 4.720 1.00 12.50 H new ATOM 0 HB VAL A 40 -2.430 -1.226 4.102 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -1.090 -1.845 2.103 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -2.523 -0.898 1.638 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -0.921 -0.124 1.682 1.00 12.50 H new ATOM 0 HG21 VAL A 40 0.025 -1.422 4.322 1.00 12.50 H new ATOM 0 HG22 VAL A 40 0.204 0.297 3.894 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -0.614 -0.164 5.406 1.00 12.50 H new ATOM 265 N ALA A 41 -0.626 2.487 3.657 1.00 12.50 N ATOM 266 CA ALA A 41 0.285 3.451 3.047 1.00 12.50 C ATOM 267 C ALA A 41 1.638 2.791 2.782 1.00 12.50 C ATOM 268 O ALA A 41 2.067 1.924 3.545 1.00 12.50 O ATOM 269 CB ALA A 41 0.472 4.658 3.972 1.00 50.00 C ATOM 0 H ALA A 41 -0.463 2.316 4.649 1.00 12.50 H new ATOM 0 HA ALA A 41 -0.142 3.790 2.103 1.00 12.50 H new ATOM 0 HB1 ALA A 41 1.153 5.371 3.507 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -0.492 5.137 4.144 1.00 50.00 H new ATOM 0 HB3 ALA A 41 0.888 4.326 4.923 1.00 50.00 H new ATOM 275 N CYS A 42 2.305 3.199 1.698 1.00 12.50 N ATOM 276 CA CYS A 42 3.610 2.628 1.352 1.00 12.50 C ATOM 277 C CYS A 42 4.567 2.740 2.538 1.00 12.50 C ATOM 278 O CYS A 42 5.144 3.802 2.782 1.00 12.50 O ATOM 279 CB CYS A 42 4.214 3.354 0.136 1.00 12.50 C ATOM 280 SG CYS A 42 5.211 2.142 -0.883 1.00 12.50 S ATOM 0 H CYS A 42 1.968 3.913 1.052 1.00 12.50 H new ATOM 0 HA CYS A 42 3.466 1.577 1.102 1.00 12.50 H new ATOM 0 HB2 CYS A 42 3.421 3.790 -0.471 1.00 12.50 H new ATOM 0 HB3 CYS A 42 4.849 4.175 0.468 1.00 12.50 H new ATOM 0 HG CYS A 42 5.297 2.572 -2.107 1.00 12.50 H new ATOM 285 N ASP A 43 4.734 1.637 3.269 1.00 12.50 N ATOM 286 CA ASP A 43 5.626 1.623 4.425 1.00 12.50 C ATOM 287 C ASP A 43 7.067 1.483 3.960 1.00 12.50 C ATOM 288 O ASP A 43 7.815 0.627 4.440 1.00 12.50 O ATOM 289 CB ASP A 43 5.263 0.470 5.361 1.00 12.50 C ATOM 290 CG ASP A 43 3.826 0.622 5.855 1.00 12.50 C ATOM 291 OD1 ASP A 43 3.482 1.702 6.307 1.00 12.50 O ATOM 292 OD2 ASP A 43 3.092 -0.348 5.782 1.00 12.50 O ATOM 0 H ASP A 43 4.267 0.750 3.082 1.00 12.50 H new ATOM 0 HA ASP A 43 5.515 2.561 4.969 1.00 12.50 H new ATOM 0 HB2 ASP A 43 5.377 -0.480 4.840 1.00 12.50 H new ATOM 0 HB3 ASP A 43 5.947 0.452 6.210 1.00 12.50 H new ATOM 297 N ASN A 44 7.435 2.335 3.010 1.00 12.50 N ATOM 298 CA ASN A 44 8.777 2.332 2.443 1.00 12.50 C ATOM 299 C ASN A 44 9.353 3.747 2.449 1.00 12.50 C ATOM 300 O ASN A 44 8.709 4.684 1.972 1.00 12.50 O ATOM 301 CB ASN A 44 8.709 1.798 1.004 1.00 12.50 C ATOM 302 CG ASN A 44 9.910 2.263 0.180 1.00 12.50 C ATOM 303 OD1 ASN A 44 10.966 2.576 0.728 1.00 12.50 O ATOM 304 ND2 ASN A 44 9.811 2.320 -1.117 1.00 12.50 N ATOM 0 H ASN A 44 6.816 3.042 2.614 1.00 12.50 H new ATOM 0 HA ASN A 44 9.425 1.692 3.042 1.00 12.50 H new ATOM 0 HB2 ASN A 44 8.676 0.709 1.020 1.00 12.50 H new ATOM 0 HB3 ASN A 44 7.788 2.138 0.531 1.00 12.50 H new ATOM 0 HD21 ASN A 44 10.608 2.624 -1.676 1.00 12.50 H new ATOM 0 HD22 ASN A 44 8.936 2.061 -1.574 1.00 12.50 H new ATOM 311 N PRO A 45 10.552 3.912 2.965 1.00 12.50 N ATOM 312 CA PRO A 45 11.236 5.238 3.017 1.00 12.50 C ATOM 313 C PRO A 45 11.064 6.010 1.708 1.00 12.50 C ATOM 314 O PRO A 45 11.051 7.241 1.699 1.00 12.50 O ATOM 315 CB PRO A 45 12.701 4.872 3.258 1.00 25.00 C ATOM 316 CG PRO A 45 12.664 3.573 3.994 1.00 25.00 C ATOM 317 CD PRO A 45 11.387 2.850 3.557 1.00 25.00 C ATOM 0 HA PRO A 45 10.829 5.893 3.788 1.00 12.50 H new ATOM 0 HB2 PRO A 45 13.243 4.776 2.317 1.00 25.00 H new ATOM 0 HB3 PRO A 45 13.208 5.641 3.841 1.00 25.00 H new ATOM 0 HG2 PRO A 45 13.545 2.974 3.764 1.00 25.00 H new ATOM 0 HG3 PRO A 45 12.664 3.739 5.071 1.00 25.00 H new ATOM 0 HD2 PRO A 45 11.603 2.064 2.834 1.00 25.00 H new ATOM 0 HD3 PRO A 45 10.888 2.377 4.403 1.00 25.00 H new ATOM 325 N ALA A 46 10.908 5.266 0.611 1.00 12.50 N ATOM 326 CA ALA A 46 10.706 5.866 -0.702 1.00 12.50 C ATOM 327 C ALA A 46 9.237 5.722 -1.101 1.00 12.50 C ATOM 328 O ALA A 46 8.414 6.561 -0.734 1.00 12.50 O ATOM 329 CB ALA A 46 11.610 5.191 -1.740 1.00 50.00 C ATOM 0 H ALA A 46 10.918 4.246 0.610 1.00 12.50 H new ATOM 0 HA ALA A 46 10.966 6.924 -0.660 1.00 12.50 H new ATOM 0 HB1 ALA A 46 11.449 5.649 -2.716 1.00 50.00 H new ATOM 0 HB2 ALA A 46 12.653 5.315 -1.449 1.00 50.00 H new ATOM 0 HB3 ALA A 46 11.372 4.129 -1.794 1.00 50.00 H new ATOM 335 N CYS A 47 8.912 4.647 -1.829 1.00 12.50 N ATOM 336 CA CYS A 47 7.529 4.398 -2.248 1.00 12.50 C ATOM 337 C CYS A 47 6.954 5.638 -2.958 1.00 12.50 C ATOM 338 O CYS A 47 6.525 6.590 -2.304 1.00 12.50 O ATOM 339 CB CYS A 47 6.674 4.066 -1.014 1.00 12.50 C ATOM 340 SG CYS A 47 6.090 2.312 -1.034 1.00 12.50 S ATOM 0 H CYS A 47 9.581 3.942 -2.137 1.00 12.50 H new ATOM 0 HA CYS A 47 7.514 3.558 -2.942 1.00 12.50 H new ATOM 0 HB2 CYS A 47 7.256 4.245 -0.110 1.00 12.50 H new ATOM 0 HB3 CYS A 47 5.814 4.735 -0.977 1.00 12.50 H new ATOM 0 HG CYS A 47 4.799 2.286 -1.182 1.00 12.50 H new ATOM 345 N PRO A 48 6.950 5.648 -4.271 1.00 12.50 N ATOM 346 CA PRO A 48 6.431 6.798 -5.083 1.00 12.50 C ATOM 347 C PRO A 48 5.154 7.433 -4.514 1.00 12.50 C ATOM 348 O PRO A 48 4.963 8.645 -4.613 1.00 12.50 O ATOM 349 CB PRO A 48 6.174 6.165 -6.449 1.00 25.00 C ATOM 350 CG PRO A 48 7.185 5.071 -6.560 1.00 25.00 C ATOM 351 CD PRO A 48 7.441 4.561 -5.137 1.00 25.00 C ATOM 0 HA PRO A 48 7.138 7.627 -5.102 1.00 12.50 H new ATOM 0 HB2 PRO A 48 5.159 5.774 -6.519 1.00 25.00 H new ATOM 0 HB3 PRO A 48 6.291 6.894 -7.251 1.00 25.00 H new ATOM 0 HG2 PRO A 48 6.817 4.268 -7.199 1.00 25.00 H new ATOM 0 HG3 PRO A 48 8.106 5.440 -7.010 1.00 25.00 H new ATOM 0 HD2 PRO A 48 6.910 3.629 -4.946 1.00 25.00 H new ATOM 0 HD3 PRO A 48 8.500 4.365 -4.968 1.00 25.00 H new ATOM 359 N PHE A 49 4.289 6.615 -3.915 1.00 12.50 N ATOM 360 CA PHE A 49 3.045 7.119 -3.329 1.00 12.50 C ATOM 361 C PHE A 49 2.941 6.670 -1.871 1.00 12.50 C ATOM 362 O PHE A 49 3.833 5.989 -1.369 1.00 12.50 O ATOM 363 CB PHE A 49 1.840 6.621 -4.139 1.00 50.00 C ATOM 364 CG PHE A 49 1.686 7.465 -5.382 1.00 50.00 C ATOM 365 CD1 PHE A 49 0.952 8.657 -5.335 1.00 50.00 C ATOM 366 CD2 PHE A 49 2.273 7.050 -6.584 1.00 50.00 C ATOM 367 CE1 PHE A 49 0.807 9.435 -6.490 1.00 50.00 C ATOM 368 CE2 PHE A 49 2.128 7.829 -7.738 1.00 50.00 C ATOM 369 CZ PHE A 49 1.394 9.020 -7.692 1.00 50.00 C ATOM 0 H PHE A 49 4.424 5.608 -3.822 1.00 12.50 H new ATOM 0 HA PHE A 49 3.049 8.209 -3.358 1.00 12.50 H new ATOM 0 HB2 PHE A 49 1.979 5.575 -4.412 1.00 50.00 H new ATOM 0 HB3 PHE A 49 0.934 6.676 -3.535 1.00 50.00 H new ATOM 0 HD1 PHE A 49 0.498 8.976 -4.408 1.00 50.00 H new ATOM 0 HD2 PHE A 49 2.837 6.130 -6.621 1.00 50.00 H new ATOM 0 HE1 PHE A 49 0.243 10.355 -6.454 1.00 50.00 H new ATOM 0 HE2 PHE A 49 2.583 7.511 -8.664 1.00 50.00 H new ATOM 0 HZ PHE A 49 1.280 9.619 -8.583 1.00 50.00 H new ATOM 379 N GLU A 50 1.868 7.066 -1.185 1.00 12.50 N ATOM 380 CA GLU A 50 1.702 6.697 0.223 1.00 12.50 C ATOM 381 C GLU A 50 0.266 6.263 0.524 1.00 12.50 C ATOM 382 O GLU A 50 -0.205 6.385 1.655 1.00 12.50 O ATOM 383 CB GLU A 50 2.091 7.880 1.119 1.00 12.50 C ATOM 384 CG GLU A 50 3.621 8.014 1.159 1.00 12.50 C ATOM 385 CD GLU A 50 4.060 8.859 2.357 1.00 12.50 C ATOM 386 OE1 GLU A 50 3.242 9.605 2.875 1.00 12.50 O ATOM 387 OE2 GLU A 50 5.215 8.750 2.739 1.00 12.50 O ATOM 0 H GLU A 50 1.113 7.632 -1.572 1.00 12.50 H new ATOM 0 HA GLU A 50 2.357 5.850 0.430 1.00 12.50 H new ATOM 0 HB2 GLU A 50 1.645 8.799 0.739 1.00 12.50 H new ATOM 0 HB3 GLU A 50 1.702 7.730 2.126 1.00 12.50 H new ATOM 0 HG2 GLU A 50 4.076 7.025 1.219 1.00 12.50 H new ATOM 0 HG3 GLU A 50 3.975 8.472 0.235 1.00 12.50 H new ATOM 394 N TRP A 51 -0.415 5.740 -0.492 1.00 12.50 N ATOM 395 CA TRP A 51 -1.790 5.265 -0.335 1.00 12.50 C ATOM 396 C TRP A 51 -2.079 4.186 -1.380 1.00 12.50 C ATOM 397 O TRP A 51 -1.954 4.429 -2.580 1.00 12.50 O ATOM 398 CB TRP A 51 -2.777 6.425 -0.497 1.00 12.50 C ATOM 399 CG TRP A 51 -2.791 7.267 0.744 1.00 12.50 C ATOM 400 CD1 TRP A 51 -2.297 8.524 0.836 1.00 12.50 C ATOM 401 CD2 TRP A 51 -3.321 6.942 2.064 1.00 12.50 C ATOM 402 NE1 TRP A 51 -2.487 8.989 2.125 1.00 12.50 N ATOM 403 CE2 TRP A 51 -3.113 8.050 2.920 1.00 12.50 C ATOM 404 CE3 TRP A 51 -3.952 5.803 2.597 1.00 12.50 C ATOM 405 CZ2 TRP A 51 -3.519 8.030 4.255 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -4.362 5.780 3.941 1.00 12.50 C ATOM 407 CH2 TRP A 51 -4.146 6.892 4.767 1.00 12.50 C ATOM 0 H TRP A 51 -0.038 5.634 -1.434 1.00 12.50 H new ATOM 0 HA TRP A 51 -1.909 4.845 0.664 1.00 12.50 H new ATOM 0 HB2 TRP A 51 -2.496 7.034 -1.356 1.00 12.50 H new ATOM 0 HB3 TRP A 51 -3.777 6.037 -0.694 1.00 12.50 H new ATOM 0 HD1 TRP A 51 -1.830 9.075 0.033 1.00 12.50 H new ATOM 0 HE1 TRP A 51 -2.200 9.913 2.448 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -4.122 4.941 1.969 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 -3.350 8.889 4.888 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -4.846 4.901 4.340 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -4.464 6.869 5.799 1.00 12.50 H new ATOM 418 N PHE A 52 -2.428 2.983 -0.915 1.00 12.50 N ATOM 419 CA PHE A 52 -2.694 1.862 -1.823 1.00 12.50 C ATOM 420 C PHE A 52 -3.815 0.991 -1.278 1.00 12.50 C ATOM 421 O PHE A 52 -3.978 0.874 -0.066 1.00 12.50 O ATOM 422 CB PHE A 52 -1.423 1.028 -2.005 1.00 12.50 C ATOM 423 CG PHE A 52 -0.279 1.955 -2.336 1.00 12.50 C ATOM 424 CD1 PHE A 52 0.214 2.827 -1.360 1.00 12.50 C ATOM 425 CD2 PHE A 52 0.273 1.962 -3.623 1.00 12.50 C ATOM 426 CE1 PHE A 52 1.253 3.706 -1.667 1.00 12.50 C ATOM 427 CE2 PHE A 52 1.321 2.838 -3.928 1.00 12.50 C ATOM 428 CZ PHE A 52 1.809 3.710 -2.948 1.00 12.50 C ATOM 0 H PHE A 52 -2.532 2.761 0.075 1.00 12.50 H new ATOM 0 HA PHE A 52 -3.003 2.260 -2.790 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -1.205 0.468 -1.095 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -1.561 0.298 -2.803 1.00 12.50 H new ATOM 0 HD1 PHE A 52 -0.210 2.820 -0.367 1.00 12.50 H new ATOM 0 HD2 PHE A 52 -0.109 1.292 -4.379 1.00 12.50 H new ATOM 0 HE1 PHE A 52 1.627 4.383 -0.914 1.00 12.50 H new ATOM 0 HE2 PHE A 52 1.753 2.841 -4.918 1.00 12.50 H new ATOM 0 HZ PHE A 52 2.617 4.387 -3.183 1.00 12.50 H new ATOM 438 N HIS A 53 -4.595 0.395 -2.183 1.00 12.50 N ATOM 439 CA HIS A 53 -5.716 -0.442 -1.777 1.00 12.50 C ATOM 440 C HIS A 53 -5.378 -1.913 -1.885 1.00 12.50 C ATOM 441 O HIS A 53 -4.454 -2.308 -2.593 1.00 12.50 O ATOM 442 CB HIS A 53 -6.979 -0.184 -2.615 1.00 12.50 C ATOM 443 CG HIS A 53 -6.833 0.973 -3.575 1.00 12.50 C ATOM 444 ND1 HIS A 53 -7.785 1.198 -4.550 1.00 12.50 N ATOM 445 CD2 HIS A 53 -5.908 1.986 -3.729 1.00 12.50 C ATOM 446 CE1 HIS A 53 -7.426 2.290 -5.231 1.00 12.50 C ATOM 447 NE2 HIS A 53 -6.293 2.812 -4.777 1.00 12.50 N ATOM 0 H HIS A 53 -4.469 0.478 -3.192 1.00 12.50 H new ATOM 0 HA HIS A 53 -5.915 -0.176 -0.739 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -7.224 -1.085 -3.177 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -7.817 0.012 -1.946 1.00 12.50 H new ATOM 0 HD1 HIS A 53 -8.615 0.631 -4.720 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -5.021 2.116 -3.127 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -7.992 2.700 -6.055 1.00 12.50 H new ATOM 456 N TYR A 54 -6.153 -2.720 -1.171 1.00 12.50 N ATOM 457 CA TYR A 54 -5.958 -4.157 -1.173 1.00 12.50 C ATOM 458 C TYR A 54 -6.504 -4.738 -2.470 1.00 12.50 C ATOM 459 O TYR A 54 -6.044 -5.779 -2.937 1.00 12.50 O ATOM 460 CB TYR A 54 -6.645 -4.780 0.046 1.00 12.50 C ATOM 461 CG TYR A 54 -6.058 -4.206 1.330 1.00 12.50 C ATOM 462 CD1 TYR A 54 -5.067 -3.208 1.287 1.00 12.50 C ATOM 463 CD2 TYR A 54 -6.513 -4.673 2.567 1.00 12.50 C ATOM 464 CE1 TYR A 54 -4.544 -2.687 2.472 1.00 12.50 C ATOM 465 CE2 TYR A 54 -5.987 -4.147 3.752 1.00 12.50 C ATOM 466 CZ TYR A 54 -5.004 -3.155 3.704 1.00 50.00 C ATOM 467 OH TYR A 54 -4.488 -2.641 4.871 1.00 50.00 O ATOM 0 H TYR A 54 -6.923 -2.399 -0.584 1.00 12.50 H new ATOM 0 HA TYR A 54 -4.894 -4.386 -1.111 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -7.717 -4.585 0.008 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -6.517 -5.862 0.031 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -4.710 -2.844 0.335 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -7.271 -5.441 2.608 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -3.783 -1.921 2.435 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -6.342 -4.508 4.706 1.00 12.50 H new ATOM 0 HH TYR A 54 -4.914 -1.780 5.066 1.00 50.00 H new ATOM 477 N GLY A 55 -7.460 -4.026 -3.064 1.00 12.50 N ATOM 478 CA GLY A 55 -8.037 -4.442 -4.334 1.00 12.50 C ATOM 479 C GLY A 55 -7.065 -4.086 -5.454 1.00 12.50 C ATOM 480 O GLY A 55 -6.967 -4.787 -6.460 1.00 12.50 O ATOM 0 H GLY A 55 -7.848 -3.162 -2.685 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -8.230 -5.515 -4.328 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -8.995 -3.947 -4.494 1.00 12.50 H new ATOM 484 N CYS A 56 -6.325 -2.993 -5.242 1.00 12.50 N ATOM 485 CA CYS A 56 -5.325 -2.535 -6.201 1.00 12.50 C ATOM 486 C CYS A 56 -4.122 -3.472 -6.154 1.00 12.50 C ATOM 487 O CYS A 56 -3.601 -3.888 -7.191 1.00 12.50 O ATOM 488 CB CYS A 56 -4.877 -1.109 -5.841 1.00 12.50 C ATOM 489 SG CYS A 56 -4.952 -0.007 -7.305 1.00 12.50 S ATOM 0 H CYS A 56 -6.403 -2.409 -4.409 1.00 12.50 H new ATOM 0 HA CYS A 56 -5.754 -2.534 -7.203 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -5.514 -0.713 -5.050 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -3.860 -1.131 -5.450 1.00 12.50 H new ATOM 0 HG CYS A 56 -3.747 0.231 -7.731 1.00 12.50 H new ATOM 494 N VAL A 57 -3.688 -3.798 -4.937 1.00 12.50 N ATOM 495 CA VAL A 57 -2.543 -4.683 -4.751 1.00 12.50 C ATOM 496 C VAL A 57 -3.004 -6.093 -4.378 1.00 12.50 C ATOM 497 O VAL A 57 -3.965 -6.619 -4.953 1.00 12.50 O ATOM 498 CB VAL A 57 -1.629 -4.133 -3.647 1.00 12.50 C ATOM 499 CG1 VAL A 57 -1.216 -2.700 -3.974 1.00 12.50 C ATOM 500 CG2 VAL A 57 -2.374 -4.153 -2.309 1.00 12.50 C ATOM 0 H VAL A 57 -4.110 -3.464 -4.071 1.00 12.50 H new ATOM 0 HA VAL A 57 -1.991 -4.731 -5.690 1.00 12.50 H new ATOM 0 HB VAL A 57 -0.737 -4.756 -3.581 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -0.568 -2.319 -3.185 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -0.680 -2.683 -4.923 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -2.105 -2.073 -4.048 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -1.725 -3.762 -1.525 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -3.268 -3.534 -2.381 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -2.660 -5.177 -2.067 1.00 12.50 H new ATOM 510 N GLY A 58 -2.311 -6.693 -3.407 1.00 12.50 N ATOM 511 CA GLY A 58 -2.644 -8.035 -2.948 1.00 12.50 C ATOM 512 C GLY A 58 -2.295 -8.219 -1.471 1.00 12.50 C ATOM 513 O GLY A 58 -1.125 -8.359 -1.118 1.00 12.50 O ATOM 0 H GLY A 58 -1.518 -6.268 -2.927 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -3.708 -8.220 -3.098 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -2.105 -8.770 -3.546 1.00 12.50 H new ATOM 517 N LEU A 59 -3.326 -8.248 -0.621 1.00 12.50 N ATOM 518 CA LEU A 59 -3.142 -8.452 0.818 1.00 12.50 C ATOM 519 C LEU A 59 -4.464 -8.307 1.573 1.00 12.50 C ATOM 520 O LEU A 59 -5.513 -8.061 0.973 1.00 12.50 O ATOM 521 CB LEU A 59 -2.098 -7.494 1.432 1.00 12.50 C ATOM 522 CG LEU A 59 -2.103 -6.087 0.795 1.00 12.50 C ATOM 523 CD1 LEU A 59 -3.461 -5.729 0.196 1.00 12.50 C ATOM 524 CD2 LEU A 59 -1.781 -5.052 1.871 1.00 12.50 C ATOM 0 H LEU A 59 -4.299 -8.132 -0.906 1.00 12.50 H new ATOM 0 HA LEU A 59 -2.768 -9.470 0.926 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -2.287 -7.401 2.501 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -1.106 -7.931 1.321 1.00 12.50 H new ATOM 0 HG LEU A 59 -1.360 -6.088 -0.002 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -3.415 -4.731 -0.240 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -3.719 -6.451 -0.578 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -4.220 -5.749 0.978 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -1.783 -4.055 1.429 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -2.532 -5.101 2.659 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -0.798 -5.260 2.293 1.00 12.50 H new ATOM 536 N LYS A 60 -4.400 -8.467 2.897 1.00 12.50 N ATOM 537 CA LYS A 60 -5.590 -8.361 3.741 1.00 12.50 C ATOM 538 C LYS A 60 -5.229 -7.756 5.098 1.00 12.50 C ATOM 539 O LYS A 60 -4.365 -8.274 5.810 1.00 12.50 O ATOM 540 CB LYS A 60 -6.212 -9.751 3.940 1.00 50.00 C ATOM 541 CG LYS A 60 -5.175 -10.695 4.558 1.00 50.00 C ATOM 542 CD LYS A 60 -5.646 -12.146 4.411 1.00 50.00 C ATOM 543 CE LYS A 60 -4.822 -13.047 5.334 1.00 50.00 C ATOM 544 NZ LYS A 60 -5.070 -12.660 6.751 1.00 50.00 N ATOM 0 H LYS A 60 -3.539 -8.670 3.405 1.00 12.50 H new ATOM 0 HA LYS A 60 -6.312 -7.710 3.248 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -7.086 -9.680 4.588 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -6.555 -10.147 2.984 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -4.211 -10.564 4.067 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -5.031 -10.454 5.611 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -6.704 -12.223 4.660 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -5.538 -12.471 3.376 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -5.092 -14.091 5.178 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -3.762 -12.954 5.100 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -4.983 -13.498 7.360 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -4.373 -11.946 7.043 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -6.028 -12.265 6.840 1.00 50.00 H new ATOM 558 N GLN A 61 -5.889 -6.652 5.451 1.00 12.50 N ATOM 559 CA GLN A 61 -5.623 -5.977 6.725 1.00 12.50 C ATOM 560 C GLN A 61 -4.138 -5.628 6.856 1.00 12.50 C ATOM 561 O GLN A 61 -3.649 -5.351 7.953 1.00 12.50 O ATOM 562 CB GLN A 61 -6.050 -6.876 7.894 1.00 25.00 C ATOM 563 CG GLN A 61 -7.012 -6.110 8.811 1.00 25.00 C ATOM 564 CD GLN A 61 -6.274 -4.987 9.538 1.00 50.00 C ATOM 565 OE1 GLN A 61 -5.236 -5.223 10.158 1.00 50.00 O ATOM 566 NE2 GLN A 61 -6.752 -3.772 9.501 1.00 50.00 N ATOM 0 H GLN A 61 -6.607 -6.208 4.878 1.00 12.50 H new ATOM 0 HA GLN A 61 -6.200 -5.052 6.750 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -6.533 -7.777 7.515 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -5.174 -7.197 8.457 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -7.831 -5.695 8.224 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -7.454 -6.793 9.537 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -7.612 -3.578 8.987 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -6.266 -3.018 9.986 1.00 50.00 H new ATOM 575 N ALA A 62 -3.431 -5.645 5.727 1.00 12.50 N ATOM 576 CA ALA A 62 -2.003 -5.338 5.713 1.00 12.50 C ATOM 577 C ALA A 62 -1.229 -6.350 6.563 1.00 12.50 C ATOM 578 O ALA A 62 -0.860 -6.069 7.704 1.00 12.50 O ATOM 579 CB ALA A 62 -1.760 -3.911 6.228 1.00 50.00 C ATOM 0 H ALA A 62 -3.823 -5.868 4.812 1.00 12.50 H new ATOM 0 HA ALA A 62 -1.644 -5.404 4.686 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -0.692 -3.695 6.212 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -2.283 -3.200 5.589 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -2.133 -3.824 7.249 1.00 50.00 H new ATOM 585 N PRO A 63 -0.982 -7.522 6.024 1.00 16.66 N ATOM 586 CA PRO A 63 -0.231 -8.602 6.735 1.00 16.66 C ATOM 587 C PRO A 63 1.094 -8.101 7.303 1.00 16.66 C ATOM 588 O PRO A 63 1.673 -7.140 6.792 1.00 16.66 O ATOM 589 CB PRO A 63 0.006 -9.659 5.651 1.00 16.66 C ATOM 590 CG PRO A 63 -1.073 -9.441 4.645 1.00 16.66 C ATOM 591 CD PRO A 63 -1.391 -7.946 4.674 1.00 16.66 C ATOM 0 HA PRO A 63 -0.783 -8.984 7.594 1.00 16.66 H new ATOM 0 HB2 PRO A 63 0.992 -9.546 5.201 1.00 16.66 H new ATOM 0 HB3 PRO A 63 -0.041 -10.666 6.066 1.00 16.66 H new ATOM 0 HG2 PRO A 63 -0.747 -9.750 3.652 1.00 16.66 H new ATOM 0 HG3 PRO A 63 -1.956 -10.031 4.888 1.00 16.66 H new ATOM 0 HD2 PRO A 63 -0.842 -7.406 3.902 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -2.451 -7.760 4.501 1.00 16.66 H new ATOM 599 N LYS A 64 1.568 -8.757 8.363 1.00 25.00 N ATOM 600 CA LYS A 64 2.827 -8.368 8.996 1.00 25.00 C ATOM 601 C LYS A 64 2.750 -6.925 9.488 1.00 25.00 C ATOM 602 O LYS A 64 3.753 -6.213 9.519 1.00 25.00 O ATOM 603 CB LYS A 64 3.983 -8.517 7.995 1.00 25.00 C ATOM 604 CG LYS A 64 5.325 -8.505 8.736 1.00 25.00 C ATOM 605 CD LYS A 64 5.640 -9.908 9.260 1.00 25.00 C ATOM 606 CE LYS A 64 7.000 -9.897 9.964 1.00 25.00 C ATOM 607 NZ LYS A 64 8.039 -9.371 9.032 1.00 25.00 N ATOM 0 H LYS A 64 1.103 -9.554 8.798 1.00 25.00 H new ATOM 0 HA LYS A 64 3.006 -9.021 9.851 1.00 25.00 H new ATOM 0 HB2 LYS A 64 3.874 -9.448 7.438 1.00 25.00 H new ATOM 0 HB3 LYS A 64 3.952 -7.705 7.268 1.00 25.00 H new ATOM 0 HG2 LYS A 64 6.118 -8.170 8.067 1.00 25.00 H new ATOM 0 HG3 LYS A 64 5.287 -7.797 9.564 1.00 25.00 H new ATOM 0 HD2 LYS A 64 4.863 -10.232 9.952 1.00 25.00 H new ATOM 0 HD3 LYS A 64 5.651 -10.622 8.436 1.00 25.00 H new ATOM 0 HE2 LYS A 64 6.953 -9.278 10.860 1.00 25.00 H new ATOM 0 HE3 LYS A 64 7.262 -10.905 10.287 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 8.943 -9.853 9.212 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 7.744 -9.544 8.050 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 8.156 -8.349 9.183 1.00 25.00 H new ATOM 621 N GLY A 65 1.545 -6.500 9.865 1.00 25.00 N ATOM 622 CA GLY A 65 1.338 -5.137 10.344 1.00 25.00 C ATOM 623 C GLY A 65 1.582 -4.138 9.221 1.00 25.00 C ATOM 624 O GLY A 65 0.647 -3.529 8.701 1.00 25.00 O ATOM 0 H GLY A 65 0.704 -7.076 9.848 1.00 25.00 H new ATOM 0 HA2 GLY A 65 0.322 -5.028 10.722 1.00 25.00 H new ATOM 0 HA3 GLY A 65 2.011 -4.931 11.176 1.00 25.00 H new ATOM 628 N LYS A 66 2.848 -3.986 8.848 1.00 12.50 N ATOM 629 CA LYS A 66 3.221 -3.070 7.780 1.00 12.50 C ATOM 630 C LYS A 66 3.172 -3.770 6.426 1.00 12.50 C ATOM 631 O LYS A 66 3.617 -4.912 6.288 1.00 12.50 O ATOM 632 CB LYS A 66 4.644 -2.544 8.005 1.00 12.50 C ATOM 633 CG LYS A 66 4.694 -1.643 9.244 1.00 12.50 C ATOM 634 CD LYS A 66 6.086 -1.004 9.342 1.00 12.50 C ATOM 635 CE LYS A 66 6.259 -0.327 10.705 1.00 12.50 C ATOM 636 NZ LYS A 66 6.327 -1.368 11.767 1.00 12.50 N ATOM 0 H LYS A 66 3.631 -4.485 9.270 1.00 12.50 H new ATOM 0 HA LYS A 66 2.511 -2.243 7.788 1.00 12.50 H new ATOM 0 HB2 LYS A 66 5.332 -3.380 8.128 1.00 12.50 H new ATOM 0 HB3 LYS A 66 4.975 -1.986 7.129 1.00 12.50 H new ATOM 0 HG2 LYS A 66 3.929 -0.870 9.178 1.00 12.50 H new ATOM 0 HG3 LYS A 66 4.483 -2.225 10.141 1.00 12.50 H new ATOM 0 HD2 LYS A 66 6.854 -1.765 9.205 1.00 12.50 H new ATOM 0 HD3 LYS A 66 6.216 -0.272 8.545 1.00 12.50 H new ATOM 0 HE2 LYS A 66 7.167 0.276 10.712 1.00 12.50 H new ATOM 0 HE3 LYS A 66 5.426 0.350 10.896 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 6.832 -0.989 12.593 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 5.364 -1.643 12.046 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 6.833 -2.201 11.405 1.00 12.50 H new ATOM 650 N TRP A 67 2.658 -3.064 5.426 1.00 99.99 N ATOM 651 CA TRP A 67 2.586 -3.598 4.072 1.00 99.99 C ATOM 652 C TRP A 67 3.322 -2.653 3.135 1.00 99.99 C ATOM 653 O TRP A 67 3.456 -1.464 3.422 1.00 99.99 O ATOM 654 CB TRP A 67 1.124 -3.746 3.629 1.00 99.99 C ATOM 655 CG TRP A 67 1.038 -3.780 2.131 1.00 99.99 C ATOM 656 CD1 TRP A 67 0.847 -2.696 1.344 1.00 99.99 C ATOM 657 CD2 TRP A 67 1.143 -4.923 1.233 1.00 99.99 C ATOM 658 NE1 TRP A 67 0.806 -3.103 0.025 1.00 99.99 N ATOM 659 CE2 TRP A 67 0.988 -4.465 -0.097 1.00 99.99 C ATOM 660 CE3 TRP A 67 1.343 -6.299 1.438 1.00 99.99 C ATOM 661 CZ2 TRP A 67 1.040 -5.337 -1.184 1.00 99.99 C ATOM 662 CZ3 TRP A 67 1.396 -7.180 0.347 1.00 99.99 C ATOM 663 CH2 TRP A 67 1.241 -6.700 -0.961 1.00 99.99 C ATOM 0 H TRP A 67 2.285 -2.120 5.528 1.00 99.99 H new ATOM 0 HA TRP A 67 3.050 -4.584 4.045 1.00 99.99 H new ATOM 0 HB2 TRP A 67 0.701 -4.660 4.046 1.00 99.99 H new ATOM 0 HB3 TRP A 67 0.533 -2.916 4.016 1.00 99.99 H new ATOM 0 HD1 TRP A 67 0.743 -1.678 1.691 1.00 99.99 H new ATOM 0 HE1 TRP A 67 0.659 -2.473 -0.764 1.00 99.99 H new ATOM 0 HE3 TRP A 67 1.457 -6.681 2.442 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 0.926 -4.961 -2.190 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 1.557 -8.234 0.516 1.00 99.99 H new ATOM 0 HH2 TRP A 67 1.277 -7.385 -1.796 1.00 99.99 H new ATOM 674 N TYR A 68 3.796 -3.177 2.016 1.00 99.99 N ATOM 675 CA TYR A 68 4.507 -2.347 1.065 1.00 99.99 C ATOM 676 C TYR A 68 3.587 -1.953 -0.067 1.00 99.99 C ATOM 677 O TYR A 68 3.081 -2.800 -0.801 1.00 99.99 O ATOM 678 CB TYR A 68 5.736 -3.067 0.536 1.00 99.99 C ATOM 679 CG TYR A 68 6.839 -2.899 1.547 1.00 99.99 C ATOM 680 CD1 TYR A 68 7.465 -1.653 1.696 1.00 99.99 C ATOM 681 CD2 TYR A 68 7.229 -3.978 2.342 1.00 99.99 C ATOM 682 CE1 TYR A 68 8.484 -1.492 2.641 1.00 99.99 C ATOM 683 CE2 TYR A 68 8.247 -3.817 3.288 1.00 99.99 C ATOM 684 CZ TYR A 68 8.876 -2.575 3.435 1.00 99.99 C ATOM 685 OH TYR A 68 9.881 -2.418 4.367 1.00 99.99 O ATOM 0 H TYR A 68 3.702 -4.157 1.749 1.00 99.99 H new ATOM 0 HA TYR A 68 4.842 -1.442 1.572 1.00 99.99 H new ATOM 0 HB2 TYR A 68 5.521 -4.124 0.378 1.00 99.99 H new ATOM 0 HB3 TYR A 68 6.035 -2.655 -0.428 1.00 99.99 H new ATOM 0 HD1 TYR A 68 7.161 -0.818 1.082 1.00 99.99 H new ATOM 0 HD2 TYR A 68 6.745 -4.937 2.227 1.00 99.99 H new ATOM 0 HE1 TYR A 68 8.967 -0.533 2.757 1.00 99.99 H new ATOM 0 HE2 TYR A 68 8.548 -4.651 3.905 1.00 99.99 H new ATOM 0 HH TYR A 68 10.029 -3.267 4.834 1.00 99.99 H new ATOM 695 N CYS A 69 3.373 -0.651 -0.163 1.00 99.99 N ATOM 696 CA CYS A 69 2.502 -0.056 -1.163 1.00 99.99 C ATOM 697 C CYS A 69 2.354 -0.904 -2.425 1.00 99.99 C ATOM 698 O CYS A 69 1.275 -0.956 -3.014 1.00 99.99 O ATOM 699 CB CYS A 69 3.036 1.324 -1.529 1.00 99.99 C ATOM 700 SG CYS A 69 4.811 1.507 -1.067 1.00 99.99 S ATOM 0 H CYS A 69 3.805 0.031 0.460 1.00 99.99 H new ATOM 0 HA CYS A 69 1.508 0.013 -0.722 1.00 99.99 H new ATOM 0 HB2 CYS A 69 2.919 1.488 -2.600 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.447 2.089 -1.023 1.00 99.99 H new ATOM 0 HG CYS A 69 5.439 2.155 -2.003 1.00 99.99 H new ATOM 705 N SER A 70 3.429 -1.562 -2.834 1.00 99.99 N ATOM 706 CA SER A 70 3.397 -2.397 -4.027 1.00 99.99 C ATOM 707 C SER A 70 4.589 -3.341 -4.038 1.00 99.99 C ATOM 708 O SER A 70 5.549 -3.147 -3.289 1.00 99.99 O ATOM 709 CB SER A 70 3.427 -1.514 -5.278 1.00 99.99 C ATOM 710 OG SER A 70 3.181 -2.314 -6.427 1.00 99.99 O ATOM 0 H SER A 70 4.332 -1.535 -2.360 1.00 99.99 H new ATOM 0 HA SER A 70 2.479 -2.985 -4.021 1.00 99.99 H new ATOM 0 HB2 SER A 70 2.675 -0.729 -5.200 1.00 99.99 H new ATOM 0 HB3 SER A 70 4.395 -1.021 -5.365 1.00 99.99 H new ATOM 0 HG SER A 70 3.198 -1.750 -7.228 1.00 99.99 H new ATOM 716 N LYS A 71 4.530 -4.359 -4.897 1.00 99.99 N ATOM 717 CA LYS A 71 5.624 -5.320 -5.002 1.00 99.99 C ATOM 718 C LYS A 71 6.949 -4.576 -5.135 1.00 99.99 C ATOM 719 O LYS A 71 8.004 -5.085 -4.753 1.00 99.99 O ATOM 720 CB LYS A 71 5.409 -6.238 -6.210 1.00 99.99 C ATOM 721 CG LYS A 71 4.153 -7.092 -5.987 1.00 99.99 C ATOM 722 CD LYS A 71 4.121 -8.243 -6.997 1.00 99.99 C ATOM 723 CE LYS A 71 2.810 -9.020 -6.847 1.00 99.99 C ATOM 724 NZ LYS A 71 3.017 -10.432 -7.277 1.00 99.99 N ATOM 0 H LYS A 71 3.745 -4.537 -5.523 1.00 99.99 H new ATOM 0 HA LYS A 71 5.648 -5.933 -4.101 1.00 99.99 H new ATOM 0 HB2 LYS A 71 5.301 -5.644 -7.117 1.00 99.99 H new ATOM 0 HB3 LYS A 71 6.278 -6.880 -6.351 1.00 99.99 H new ATOM 0 HG2 LYS A 71 4.147 -7.487 -4.971 1.00 99.99 H new ATOM 0 HG3 LYS A 71 3.260 -6.477 -6.095 1.00 99.99 H new ATOM 0 HD2 LYS A 71 4.211 -7.853 -8.011 1.00 99.99 H new ATOM 0 HD3 LYS A 71 4.970 -8.907 -6.834 1.00 99.99 H new ATOM 0 HE2 LYS A 71 2.474 -8.990 -5.811 1.00 99.99 H new ATOM 0 HE3 LYS A 71 2.029 -8.556 -7.449 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 2.127 -10.960 -7.175 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 3.319 -10.451 -8.272 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 3.750 -10.872 -6.684 1.00 99.99 H new ATOM 738 N ASP A 72 6.872 -3.351 -5.656 1.00 99.99 N ATOM 739 CA ASP A 72 8.051 -2.512 -5.812 1.00 99.99 C ATOM 740 C ASP A 72 8.301 -1.743 -4.519 1.00 99.99 C ATOM 741 O ASP A 72 9.392 -1.794 -3.965 1.00 99.99 O ATOM 742 CB ASP A 72 7.851 -1.523 -6.966 1.00 99.99 C ATOM 743 CG ASP A 72 7.633 -2.269 -8.282 1.00 99.99 C ATOM 744 OD1 ASP A 72 8.158 -3.362 -8.421 1.00 99.99 O ATOM 745 OD2 ASP A 72 6.946 -1.732 -9.136 1.00 99.99 O ATOM 0 H ASP A 72 6.004 -2.922 -5.976 1.00 99.99 H new ATOM 0 HA ASP A 72 8.909 -3.145 -6.036 1.00 99.99 H new ATOM 0 HB2 ASP A 72 6.994 -0.882 -6.759 1.00 99.99 H new ATOM 0 HB3 ASP A 72 8.722 -0.873 -7.050 1.00 99.99 H new ATOM 750 N CYS A 73 7.264 -1.048 -4.040 1.00 12.50 N ATOM 751 CA CYS A 73 7.345 -0.277 -2.793 1.00 12.50 C ATOM 752 C CYS A 73 8.234 -1.013 -1.775 1.00 12.50 C ATOM 753 O CYS A 73 9.008 -0.390 -1.050 1.00 12.50 O ATOM 754 CB CYS A 73 5.920 -0.102 -2.247 1.00 12.50 C ATOM 755 SG CYS A 73 5.663 1.556 -1.440 1.00 12.50 S ATOM 0 H CYS A 73 6.354 -1.003 -4.499 1.00 12.50 H new ATOM 0 HA CYS A 73 7.790 0.701 -2.977 1.00 12.50 H new ATOM 0 HB2 CYS A 73 5.205 -0.220 -3.062 1.00 12.50 H new ATOM 0 HB3 CYS A 73 5.712 -0.890 -1.524 1.00 12.50 H new ATOM 0 HG CYS A 73 4.734 1.459 -0.535 1.00 12.50 H new ATOM 760 N LYS A 74 8.135 -2.348 -1.757 1.00 12.50 N ATOM 761 CA LYS A 74 8.953 -3.169 -0.858 1.00 12.50 C ATOM 762 C LYS A 74 10.392 -3.210 -1.359 1.00 12.50 C ATOM 763 O LYS A 74 11.330 -2.889 -0.628 1.00 12.50 O ATOM 764 CB LYS A 74 8.398 -4.598 -0.798 1.00 16.66 C ATOM 765 CG LYS A 74 9.225 -5.439 0.183 1.00 16.66 C ATOM 766 CD LYS A 74 8.597 -6.830 0.318 1.00 50.00 C ATOM 767 CE LYS A 74 9.430 -7.681 1.282 1.00 50.00 C ATOM 768 NZ LYS A 74 9.064 -7.342 2.686 1.00 50.00 N ATOM 0 H LYS A 74 7.500 -2.880 -2.352 1.00 12.50 H new ATOM 0 HA LYS A 74 8.926 -2.729 0.139 1.00 12.50 H new ATOM 0 HB2 LYS A 74 7.354 -4.579 -0.484 1.00 16.66 H new ATOM 0 HB3 LYS A 74 8.425 -5.050 -1.790 1.00 16.66 H new ATOM 0 HG2 LYS A 74 10.252 -5.525 -0.171 1.00 16.66 H new ATOM 0 HG3 LYS A 74 9.263 -4.949 1.156 1.00 16.66 H new ATOM 0 HD2 LYS A 74 7.574 -6.744 0.685 1.00 50.00 H new ATOM 0 HD3 LYS A 74 8.546 -7.313 -0.658 1.00 50.00 H new ATOM 0 HE2 LYS A 74 9.254 -8.740 1.094 1.00 50.00 H new ATOM 0 HE3 LYS A 74 10.492 -7.501 1.118 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 9.867 -7.549 3.314 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 8.827 -6.331 2.749 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 8.242 -7.909 2.977 1.00 50.00 H new ATOM 782 N GLU A 75 10.549 -3.605 -2.619 1.00 12.50 N ATOM 783 CA GLU A 75 11.866 -3.686 -3.241 1.00 12.50 C ATOM 784 C GLU A 75 12.549 -2.321 -3.218 1.00 12.50 C ATOM 785 O GLU A 75 13.759 -2.224 -3.010 1.00 12.50 O ATOM 786 CB GLU A 75 11.713 -4.164 -4.689 1.00 50.00 C ATOM 787 CG GLU A 75 13.082 -4.531 -5.271 1.00 50.00 C ATOM 788 CD GLU A 75 12.934 -5.020 -6.715 1.00 50.00 C ATOM 789 OE1 GLU A 75 11.824 -5.002 -7.225 1.00 50.00 O ATOM 790 OE2 GLU A 75 13.939 -5.406 -7.291 1.00 50.00 O ATOM 0 H GLU A 75 9.778 -3.875 -3.230 1.00 12.50 H new ATOM 0 HA GLU A 75 12.481 -4.392 -2.683 1.00 12.50 H new ATOM 0 HB2 GLU A 75 11.050 -5.028 -4.726 1.00 50.00 H new ATOM 0 HB3 GLU A 75 11.251 -3.382 -5.291 1.00 50.00 H new ATOM 0 HG2 GLU A 75 13.742 -3.664 -5.240 1.00 50.00 H new ATOM 0 HG3 GLU A 75 13.547 -5.307 -4.663 1.00 50.00 H new ATOM 797 N ILE A 76 11.758 -1.271 -3.424 1.00 16.66 N ATOM 798 CA ILE A 76 12.279 0.093 -3.421 1.00 16.66 C ATOM 799 C ILE A 76 12.882 0.420 -2.057 1.00 16.66 C ATOM 800 O ILE A 76 13.929 1.064 -1.970 1.00 16.66 O ATOM 801 CB ILE A 76 11.149 1.081 -3.749 1.00 50.00 C ATOM 802 CG1 ILE A 76 10.574 0.765 -5.137 1.00 50.00 C ATOM 803 CG2 ILE A 76 11.695 2.513 -3.746 1.00 50.00 C ATOM 804 CD1 ILE A 76 9.209 1.442 -5.301 1.00 50.00 C ATOM 0 H ILE A 76 10.755 -1.339 -3.595 1.00 16.66 H new ATOM 0 HA ILE A 76 13.058 0.179 -4.178 1.00 16.66 H new ATOM 0 HB ILE A 76 10.366 0.988 -2.997 1.00 50.00 H new ATOM 0 HG12 ILE A 76 11.258 1.113 -5.911 1.00 50.00 H new ATOM 0 HG13 ILE A 76 10.473 -0.313 -5.262 1.00 50.00 H new ATOM 0 HG21 ILE A 76 10.890 3.210 -3.979 1.00 50.00 H new ATOM 0 HG22 ILE A 76 12.102 2.745 -2.762 1.00 50.00 H new ATOM 0 HG23 ILE A 76 12.482 2.604 -4.495 1.00 50.00 H new ATOM 0 HD11 ILE A 76 8.806 1.214 -6.288 1.00 50.00 H new ATOM 0 HD12 ILE A 76 8.526 1.073 -4.536 1.00 50.00 H new ATOM 0 HD13 ILE A 76 9.323 2.521 -5.196 1.00 50.00 H new ATOM 816 N ALA A 77 12.219 -0.039 -0.996 1.00 50.00 N ATOM 817 CA ALA A 77 12.702 0.198 0.362 1.00 50.00 C ATOM 818 C ALA A 77 14.047 -0.487 0.572 1.00 50.00 C ATOM 819 O ALA A 77 14.962 0.088 1.161 1.00 50.00 O ATOM 820 CB ALA A 77 11.694 -0.338 1.383 1.00 50.00 C ATOM 0 H ALA A 77 11.352 -0.573 -1.050 1.00 50.00 H new ATOM 0 HA ALA A 77 12.821 1.272 0.502 1.00 50.00 H new ATOM 0 HB1 ALA A 77 12.065 -0.155 2.391 1.00 50.00 H new ATOM 0 HB2 ALA A 77 10.738 0.169 1.251 1.00 50.00 H new ATOM 0 HB3 ALA A 77 11.560 -1.409 1.234 1.00 50.00 H new ATOM 826 N ASN A 78 14.155 -1.720 0.083 1.00 50.00 N ATOM 827 CA ASN A 78 15.391 -2.481 0.217 1.00 50.00 C ATOM 828 C ASN A 78 16.519 -1.805 -0.553 1.00 50.00 C ATOM 829 O ASN A 78 17.621 -1.636 -0.030 1.00 50.00 O ATOM 830 CB ASN A 78 15.189 -3.905 -0.310 1.00 50.00 C ATOM 831 CG ASN A 78 14.067 -4.595 0.460 1.00 50.00 C ATOM 832 OD1 ASN A 78 13.172 -5.187 -0.143 1.00 50.00 O ATOM 833 ND2 ASN A 78 14.060 -4.554 1.765 1.00 50.00 N ATOM 0 H ASN A 78 13.406 -2.210 -0.406 1.00 50.00 H new ATOM 0 HA ASN A 78 15.660 -2.521 1.273 1.00 50.00 H new ATOM 0 HB2 ASN A 78 14.948 -3.877 -1.373 1.00 50.00 H new ATOM 0 HB3 ASN A 78 16.113 -4.473 -0.208 1.00 50.00 H new ATOM 0 HD21 ASN A 78 13.312 -5.013 2.286 1.00 50.00 H new ATOM 0 HD22 ASN A 78 14.802 -4.063 2.264 1.00 50.00 H new