USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 305 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 71 ASN : amide:sc= -1.45! C(o=-1.8!,f=-6.1!) USER MOD Set 1.2: A 74 CYS SG : rot 180:sc= -0.61 USER MOD Set 1.3: A 86 ASN : amide:sc= 0.237 K(o=-1.8,f=-7.4!) USER MOD Set 2.1: A 61 CYS SG : rot 139:sc= 0.493 USER MOD Set 2.2: A 66 CYS SG : rot -120:sc= 0.175 USER MOD Set 2.3: A 85 CYS SG : rot -173:sc= 0.539 USER MOD Set 2.4: A 88 CYS SG : rot -130:sc= -0.931 USER MOD Set 2.5: A 92 ASN : amide:sc= 0.00524 X(o=0.28,f=0.15) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc= -1.12 USER MOD Single : A 75 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 78 TYR OH : rot 180:sc= 0 USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 TYR OH : rot 180:sc= 0 USER MOD Single : A 90 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 93 GLN : amide:sc= -5.22! C(o=-5.2!,f=-11!) USER MOD Single : A 97 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 95 N VAL A 59 1.716 -4.584 -3.187 1.00 0.00 N ATOM 96 CA VAL A 59 0.999 -4.431 -1.926 1.00 0.00 C ATOM 97 C VAL A 59 -0.502 -4.613 -2.122 1.00 0.00 C ATOM 98 O VAL A 59 -1.226 -3.652 -2.385 1.00 0.00 O ATOM 99 CB VAL A 59 1.259 -3.049 -1.297 1.00 0.00 C ATOM 100 CG1 VAL A 59 0.455 -2.885 -0.017 1.00 0.00 C ATOM 101 CG2 VAL A 59 2.745 -2.856 -1.032 1.00 0.00 C ATOM 0 HA VAL A 59 1.372 -5.204 -1.254 1.00 0.00 H new ATOM 0 HB VAL A 59 0.936 -2.282 -2.001 1.00 0.00 H new ATOM 0 HG11 VAL A 59 0.652 -1.903 0.413 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -0.608 -2.977 -0.241 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.744 -3.657 0.696 1.00 0.00 H new ATOM 0 HG21 VAL A 59 2.911 -1.875 -0.588 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.096 -3.628 -0.347 1.00 0.00 H new ATOM 0 HG23 VAL A 59 3.294 -2.927 -1.971 1.00 0.00 H new ATOM 111 N LEU A 60 -0.963 -5.852 -1.992 1.00 0.00 N ATOM 112 CA LEU A 60 -2.380 -6.161 -2.154 1.00 0.00 C ATOM 113 C LEU A 60 -3.188 -5.653 -0.964 1.00 0.00 C ATOM 114 O LEU A 60 -2.664 -5.513 0.141 1.00 0.00 O ATOM 115 CB LEU A 60 -2.577 -7.670 -2.312 1.00 0.00 C ATOM 116 CG LEU A 60 -1.770 -8.340 -3.425 1.00 0.00 C ATOM 117 CD1 LEU A 60 -1.900 -9.853 -3.341 1.00 0.00 C ATOM 118 CD2 LEU A 60 -2.224 -7.838 -4.788 1.00 0.00 C ATOM 0 H LEU A 60 -0.377 -6.658 -1.775 1.00 0.00 H new ATOM 0 HA LEU A 60 -2.736 -5.657 -3.053 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -2.323 -8.150 -1.367 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -3.635 -7.861 -2.492 1.00 0.00 H new ATOM 0 HG LEU A 60 -0.720 -8.079 -3.295 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -1.319 -10.313 -4.141 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -1.526 -10.197 -2.377 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -2.948 -10.135 -3.445 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -1.639 -8.325 -5.568 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -3.280 -8.070 -4.928 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -2.078 -6.759 -4.845 1.00 0.00 H new ATOM 130 N CYS A 61 -4.467 -5.381 -1.197 1.00 0.00 N ATOM 131 CA CYS A 61 -5.349 -4.890 -0.146 1.00 0.00 C ATOM 132 C CYS A 61 -5.565 -5.956 0.925 1.00 0.00 C ATOM 133 O CYS A 61 -5.995 -7.071 0.627 1.00 0.00 O ATOM 134 CB CYS A 61 -6.695 -4.465 -0.737 1.00 0.00 C ATOM 135 SG CYS A 61 -7.556 -3.179 0.224 1.00 0.00 S ATOM 0 H CYS A 61 -4.916 -5.493 -2.106 1.00 0.00 H new ATOM 0 HA CYS A 61 -4.874 -4.025 0.317 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -6.535 -4.100 -1.751 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -7.340 -5.341 -0.812 1.00 0.00 H new ATOM 0 HG CYS A 61 -8.082 -2.310 -0.587 1.00 0.00 H new ATOM 140 N SER A 62 -5.265 -5.605 2.171 1.00 0.00 N ATOM 141 CA SER A 62 -5.423 -6.532 3.285 1.00 0.00 C ATOM 142 C SER A 62 -6.736 -7.302 3.170 1.00 0.00 C ATOM 143 O SER A 62 -6.776 -8.515 3.376 1.00 0.00 O ATOM 144 CB SER A 62 -5.377 -5.777 4.615 1.00 0.00 C ATOM 145 OG SER A 62 -5.141 -6.662 5.696 1.00 0.00 O ATOM 0 H SER A 62 -4.911 -4.685 2.434 1.00 0.00 H new ATOM 0 HA SER A 62 -4.599 -7.245 3.251 1.00 0.00 H new ATOM 0 HB2 SER A 62 -4.592 -5.022 4.581 1.00 0.00 H new ATOM 0 HB3 SER A 62 -6.319 -5.251 4.771 1.00 0.00 H new ATOM 0 HG SER A 62 -5.115 -6.155 6.534 1.00 0.00 H new ATOM 151 N ARG A 63 -7.806 -6.587 2.839 1.00 0.00 N ATOM 152 CA ARG A 63 -9.121 -7.202 2.697 1.00 0.00 C ATOM 153 C ARG A 63 -9.058 -8.412 1.770 1.00 0.00 C ATOM 154 O ARG A 63 -8.694 -8.294 0.599 1.00 0.00 O ATOM 155 CB ARG A 63 -10.127 -6.184 2.157 1.00 0.00 C ATOM 156 CG ARG A 63 -11.576 -6.560 2.422 1.00 0.00 C ATOM 157 CD ARG A 63 -12.534 -5.664 1.654 1.00 0.00 C ATOM 158 NE ARG A 63 -13.834 -5.562 2.311 1.00 0.00 N ATOM 159 CZ ARG A 63 -14.938 -5.153 1.696 1.00 0.00 C ATOM 160 NH1 ARG A 63 -14.900 -4.811 0.415 1.00 0.00 N ATOM 161 NH2 ARG A 63 -16.084 -5.087 2.362 1.00 0.00 N ATOM 0 H ARG A 63 -7.789 -5.582 2.664 1.00 0.00 H new ATOM 0 HA ARG A 63 -9.446 -7.537 3.682 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -9.925 -5.212 2.607 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -9.979 -6.075 1.083 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -11.741 -7.599 2.137 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -11.783 -6.485 3.490 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -12.099 -4.669 1.555 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -12.667 -6.056 0.646 1.00 0.00 H new ATOM 0 HE ARG A 63 -13.898 -5.819 3.296 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -14.021 -4.862 -0.101 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -15.749 -4.497 -0.055 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -16.117 -5.350 3.347 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -16.931 -4.773 1.889 1.00 0.00 H new ATOM 175 N THR A 64 -9.414 -9.578 2.301 1.00 0.00 N ATOM 176 CA THR A 64 -9.397 -10.810 1.523 1.00 0.00 C ATOM 177 C THR A 64 -10.343 -10.721 0.332 1.00 0.00 C ATOM 178 O THR A 64 -10.043 -11.223 -0.752 1.00 0.00 O ATOM 179 CB THR A 64 -9.788 -12.024 2.386 1.00 0.00 C ATOM 180 OG1 THR A 64 -9.718 -13.223 1.606 1.00 0.00 O ATOM 181 CG2 THR A 64 -11.193 -11.860 2.947 1.00 0.00 C ATOM 0 H THR A 64 -9.718 -9.694 3.268 1.00 0.00 H new ATOM 0 HA THR A 64 -8.377 -10.943 1.163 1.00 0.00 H new ATOM 0 HB THR A 64 -9.087 -12.091 3.218 1.00 0.00 H new ATOM 0 HG1 THR A 64 -9.967 -13.990 2.163 1.00 0.00 H new ATOM 0 HG21 THR A 64 -11.447 -12.730 3.553 1.00 0.00 H new ATOM 0 HG22 THR A 64 -11.236 -10.963 3.564 1.00 0.00 H new ATOM 0 HG23 THR A 64 -11.904 -11.770 2.126 1.00 0.00 H new ATOM 189 N THR A 65 -11.489 -10.079 0.538 1.00 0.00 N ATOM 190 CA THR A 65 -12.480 -9.924 -0.519 1.00 0.00 C ATOM 191 C THR A 65 -11.987 -8.969 -1.600 1.00 0.00 C ATOM 192 O THR A 65 -12.267 -9.157 -2.784 1.00 0.00 O ATOM 193 CB THR A 65 -13.819 -9.405 0.038 1.00 0.00 C ATOM 194 OG1 THR A 65 -13.603 -8.212 0.800 1.00 0.00 O ATOM 195 CG2 THR A 65 -14.487 -10.457 0.911 1.00 0.00 C ATOM 0 H THR A 65 -11.753 -9.658 1.428 1.00 0.00 H new ATOM 0 HA THR A 65 -12.635 -10.911 -0.954 1.00 0.00 H new ATOM 0 HB THR A 65 -14.476 -9.184 -0.803 1.00 0.00 H new ATOM 0 HG1 THR A 65 -14.459 -7.887 1.149 1.00 0.00 H new ATOM 0 HG21 THR A 65 -15.431 -10.067 1.293 1.00 0.00 H new ATOM 0 HG22 THR A 65 -14.677 -11.353 0.320 1.00 0.00 H new ATOM 0 HG23 THR A 65 -13.833 -10.705 1.747 1.00 0.00 H new ATOM 203 N CYS A 66 -11.252 -7.943 -1.185 1.00 0.00 N ATOM 204 CA CYS A 66 -10.719 -6.957 -2.117 1.00 0.00 C ATOM 205 C CYS A 66 -9.539 -7.529 -2.898 1.00 0.00 C ATOM 206 O CYS A 66 -9.611 -7.699 -4.115 1.00 0.00 O ATOM 207 CB CYS A 66 -10.285 -5.697 -1.367 1.00 0.00 C ATOM 208 SG CYS A 66 -10.159 -4.213 -2.416 1.00 0.00 S ATOM 0 H CYS A 66 -11.012 -7.773 -0.208 1.00 0.00 H new ATOM 0 HA CYS A 66 -11.508 -6.698 -2.823 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -10.996 -5.502 -0.564 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -9.318 -5.881 -0.899 1.00 0.00 H new ATOM 0 HG CYS A 66 -8.942 -3.758 -2.380 1.00 0.00 H new ATOM 213 N ARG A 67 -8.454 -7.823 -2.189 1.00 0.00 N ATOM 214 CA ARG A 67 -7.258 -8.374 -2.815 1.00 0.00 C ATOM 215 C ARG A 67 -6.957 -7.664 -4.132 1.00 0.00 C ATOM 216 O ARG A 67 -6.564 -8.295 -5.113 1.00 0.00 O ATOM 217 CB ARG A 67 -7.431 -9.875 -3.060 1.00 0.00 C ATOM 218 CG ARG A 67 -7.564 -10.689 -1.784 1.00 0.00 C ATOM 219 CD ARG A 67 -6.203 -11.040 -1.203 1.00 0.00 C ATOM 220 NE ARG A 67 -5.658 -9.956 -0.390 1.00 0.00 N ATOM 221 CZ ARG A 67 -4.645 -10.109 0.455 1.00 0.00 C ATOM 222 NH1 ARG A 67 -4.069 -11.295 0.597 1.00 0.00 N ATOM 223 NH2 ARG A 67 -4.206 -9.075 1.160 1.00 0.00 N ATOM 0 H ARG A 67 -8.379 -7.689 -1.181 1.00 0.00 H new ATOM 0 HA ARG A 67 -6.418 -8.217 -2.138 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -8.316 -10.034 -3.676 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -6.576 -10.243 -3.628 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -8.140 -10.125 -1.050 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -8.119 -11.604 -1.991 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -6.290 -11.940 -0.595 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -5.511 -11.268 -2.014 1.00 0.00 H new ATOM 0 HE ARG A 67 -6.078 -9.031 -0.476 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -4.404 -12.093 0.056 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -3.291 -11.410 1.247 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -4.647 -8.161 1.053 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -3.428 -9.194 1.809 1.00 0.00 H new ATOM 237 N ALA A 68 -7.145 -6.349 -4.145 1.00 0.00 N ATOM 238 CA ALA A 68 -6.892 -5.553 -5.339 1.00 0.00 C ATOM 239 C ALA A 68 -5.470 -5.001 -5.341 1.00 0.00 C ATOM 240 O ALA A 68 -5.018 -4.423 -4.353 1.00 0.00 O ATOM 241 CB ALA A 68 -7.900 -4.418 -5.441 1.00 0.00 C ATOM 0 H ALA A 68 -7.472 -5.812 -3.342 1.00 0.00 H new ATOM 0 HA ALA A 68 -7.003 -6.202 -6.207 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -7.699 -3.832 -6.338 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -8.908 -4.830 -5.496 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -7.817 -3.778 -4.563 1.00 0.00 H new ATOM 247 N ALA A 69 -4.771 -5.185 -6.456 1.00 0.00 N ATOM 248 CA ALA A 69 -3.401 -4.704 -6.586 1.00 0.00 C ATOM 249 C ALA A 69 -3.312 -3.211 -6.290 1.00 0.00 C ATOM 250 O ALA A 69 -4.167 -2.432 -6.715 1.00 0.00 O ATOM 251 CB ALA A 69 -2.867 -5.001 -7.979 1.00 0.00 C ATOM 0 H ALA A 69 -5.131 -5.663 -7.282 1.00 0.00 H new ATOM 0 HA ALA A 69 -2.787 -5.229 -5.854 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -1.843 -4.636 -8.062 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.884 -6.077 -8.154 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -3.491 -4.503 -8.722 1.00 0.00 H new ATOM 257 N LEU A 70 -2.275 -2.817 -5.560 1.00 0.00 N ATOM 258 CA LEU A 70 -2.075 -1.416 -5.207 1.00 0.00 C ATOM 259 C LEU A 70 -2.213 -0.520 -6.434 1.00 0.00 C ATOM 260 O LEU A 70 -1.415 -0.602 -7.367 1.00 0.00 O ATOM 261 CB LEU A 70 -0.698 -1.221 -4.571 1.00 0.00 C ATOM 262 CG LEU A 70 -0.327 0.215 -4.199 1.00 0.00 C ATOM 263 CD1 LEU A 70 -1.117 0.672 -2.982 1.00 0.00 C ATOM 264 CD2 LEU A 70 1.168 0.330 -3.940 1.00 0.00 C ATOM 0 H LEU A 70 -1.559 -3.448 -5.201 1.00 0.00 H new ATOM 0 HA LEU A 70 -2.844 -1.135 -4.487 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -0.646 -1.833 -3.671 1.00 0.00 H new ATOM 0 HB3 LEU A 70 0.055 -1.603 -5.260 1.00 0.00 H new ATOM 0 HG LEU A 70 -0.581 0.864 -5.037 1.00 0.00 H new ATOM 0 HD11 LEU A 70 -0.840 1.696 -2.732 1.00 0.00 H new ATOM 0 HD12 LEU A 70 -2.183 0.628 -3.203 1.00 0.00 H new ATOM 0 HD13 LEU A 70 -0.895 0.019 -2.138 1.00 0.00 H new ATOM 0 HD21 LEU A 70 1.414 1.359 -3.677 1.00 0.00 H new ATOM 0 HD22 LEU A 70 1.447 -0.331 -3.119 1.00 0.00 H new ATOM 0 HD23 LEU A 70 1.716 0.045 -4.838 1.00 0.00 H new ATOM 276 N ASN A 71 -3.229 0.336 -6.424 1.00 0.00 N ATOM 277 CA ASN A 71 -3.471 1.249 -7.536 1.00 0.00 C ATOM 278 C ASN A 71 -3.357 2.701 -7.082 1.00 0.00 C ATOM 279 O ASN A 71 -3.515 3.023 -5.904 1.00 0.00 O ATOM 280 CB ASN A 71 -4.854 0.997 -8.138 1.00 0.00 C ATOM 281 CG ASN A 71 -5.877 0.598 -7.091 1.00 0.00 C ATOM 282 OD1 ASN A 71 -5.603 -0.235 -6.227 1.00 0.00 O ATOM 283 ND2 ASN A 71 -7.062 1.191 -7.166 1.00 0.00 N ATOM 0 H ASN A 71 -3.898 0.417 -5.659 1.00 0.00 H new ATOM 0 HA ASN A 71 -2.713 1.065 -8.297 1.00 0.00 H new ATOM 0 HB2 ASN A 71 -5.194 1.897 -8.650 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -4.782 0.211 -8.890 1.00 0.00 H new ATOM 0 HD21 ASN A 71 -7.791 0.962 -6.490 1.00 0.00 H new ATOM 0 HD22 ASN A 71 -7.244 1.876 -7.900 1.00 0.00 H new ATOM 290 N PRO A 72 -3.078 3.599 -8.037 1.00 0.00 N ATOM 291 CA PRO A 72 -2.938 5.032 -7.760 1.00 0.00 C ATOM 292 C PRO A 72 -4.268 5.685 -7.398 1.00 0.00 C ATOM 293 O PRO A 72 -4.313 6.632 -6.612 1.00 0.00 O ATOM 294 CB PRO A 72 -2.407 5.598 -9.080 1.00 0.00 C ATOM 295 CG PRO A 72 -2.874 4.639 -10.119 1.00 0.00 C ATOM 296 CD PRO A 72 -2.878 3.286 -9.462 1.00 0.00 C ATOM 0 HA PRO A 72 -2.287 5.220 -6.906 1.00 0.00 H new ATOM 0 HB2 PRO A 72 -2.793 6.600 -9.265 1.00 0.00 H new ATOM 0 HB3 PRO A 72 -1.320 5.672 -9.070 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -3.870 4.903 -10.474 1.00 0.00 H new ATOM 0 HG3 PRO A 72 -2.213 4.650 -10.986 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -3.676 2.653 -9.850 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -1.941 2.755 -9.629 1.00 0.00 H new ATOM 304 N LEU A 73 -5.350 5.173 -7.976 1.00 0.00 N ATOM 305 CA LEU A 73 -6.682 5.706 -7.713 1.00 0.00 C ATOM 306 C LEU A 73 -6.924 5.853 -6.214 1.00 0.00 C ATOM 307 O LEU A 73 -7.587 6.791 -5.771 1.00 0.00 O ATOM 308 CB LEU A 73 -7.747 4.796 -8.326 1.00 0.00 C ATOM 309 CG LEU A 73 -8.009 4.982 -9.821 1.00 0.00 C ATOM 310 CD1 LEU A 73 -8.754 6.283 -10.075 1.00 0.00 C ATOM 311 CD2 LEU A 73 -6.702 4.954 -10.600 1.00 0.00 C ATOM 0 H LEU A 73 -5.331 4.390 -8.629 1.00 0.00 H new ATOM 0 HA LEU A 73 -6.748 6.693 -8.171 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -7.453 3.760 -8.155 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -8.683 4.954 -7.791 1.00 0.00 H new ATOM 0 HG LEU A 73 -8.632 4.157 -10.166 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -8.931 6.398 -11.144 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -9.708 6.264 -9.549 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -8.157 7.121 -9.714 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -6.908 5.088 -11.662 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -6.054 5.758 -10.252 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -6.206 3.996 -10.445 1.00 0.00 H new ATOM 323 N CYS A 74 -6.381 4.921 -5.439 1.00 0.00 N ATOM 324 CA CYS A 74 -6.537 4.947 -3.988 1.00 0.00 C ATOM 325 C CYS A 74 -5.943 6.223 -3.401 1.00 0.00 C ATOM 326 O CYS A 74 -4.978 6.771 -3.932 1.00 0.00 O ATOM 327 CB CYS A 74 -5.868 3.723 -3.361 1.00 0.00 C ATOM 328 SG CYS A 74 -6.497 2.143 -3.975 1.00 0.00 S ATOM 0 H CYS A 74 -5.829 4.138 -5.790 1.00 0.00 H new ATOM 0 HA CYS A 74 -7.603 4.926 -3.761 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -4.795 3.772 -3.549 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -6.005 3.761 -2.280 1.00 0.00 H new ATOM 0 HG CYS A 74 -5.869 1.168 -3.388 1.00 0.00 H new ATOM 334 N GLN A 75 -6.528 6.691 -2.303 1.00 0.00 N ATOM 335 CA GLN A 75 -6.058 7.904 -1.645 1.00 0.00 C ATOM 336 C GLN A 75 -4.765 7.642 -0.879 1.00 0.00 C ATOM 337 O GLN A 75 -4.791 7.236 0.283 1.00 0.00 O ATOM 338 CB GLN A 75 -7.128 8.441 -0.693 1.00 0.00 C ATOM 339 CG GLN A 75 -7.099 9.953 -0.537 1.00 0.00 C ATOM 340 CD GLN A 75 -7.567 10.407 0.832 1.00 0.00 C ATOM 341 OE1 GLN A 75 -6.756 10.700 1.712 1.00 0.00 O ATOM 342 NE2 GLN A 75 -8.880 10.467 1.020 1.00 0.00 N ATOM 0 H GLN A 75 -7.328 6.249 -1.851 1.00 0.00 H new ATOM 0 HA GLN A 75 -5.859 8.650 -2.414 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -8.110 8.140 -1.057 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -6.996 7.980 0.286 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -6.084 10.313 -0.708 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -7.731 10.406 -1.301 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -9.516 10.215 0.263 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -9.253 10.765 1.921 1.00 0.00 H new ATOM 351 N VAL A 76 -3.635 7.875 -1.538 1.00 0.00 N ATOM 352 CA VAL A 76 -2.331 7.665 -0.919 1.00 0.00 C ATOM 353 C VAL A 76 -1.910 8.879 -0.099 1.00 0.00 C ATOM 354 O VAL A 76 -1.566 9.924 -0.651 1.00 0.00 O ATOM 355 CB VAL A 76 -1.249 7.371 -1.975 1.00 0.00 C ATOM 356 CG1 VAL A 76 0.076 7.043 -1.305 1.00 0.00 C ATOM 357 CG2 VAL A 76 -1.690 6.237 -2.888 1.00 0.00 C ATOM 0 H VAL A 76 -3.596 8.209 -2.501 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.429 6.802 -0.260 1.00 0.00 H new ATOM 0 HB VAL A 76 -1.109 8.264 -2.585 1.00 0.00 H new ATOM 0 HG11 VAL A 76 0.828 6.838 -2.067 1.00 0.00 H new ATOM 0 HG12 VAL A 76 0.396 7.890 -0.698 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -0.045 6.166 -0.670 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.914 6.043 -3.628 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -1.860 5.338 -2.296 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -2.613 6.517 -3.396 1.00 0.00 H new ATOM 367 N ASP A 77 -1.939 8.733 1.221 1.00 0.00 N ATOM 368 CA ASP A 77 -1.558 9.818 2.118 1.00 0.00 C ATOM 369 C ASP A 77 -0.115 9.656 2.586 1.00 0.00 C ATOM 370 O ASP A 77 0.141 9.394 3.761 1.00 0.00 O ATOM 371 CB ASP A 77 -2.497 9.863 3.325 1.00 0.00 C ATOM 372 CG ASP A 77 -2.657 11.264 3.881 1.00 0.00 C ATOM 373 OD1 ASP A 77 -1.712 11.756 4.533 1.00 0.00 O ATOM 374 OD2 ASP A 77 -3.729 11.869 3.666 1.00 0.00 O ATOM 0 H ASP A 77 -2.222 7.875 1.694 1.00 0.00 H new ATOM 0 HA ASP A 77 -1.639 10.756 1.569 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -3.474 9.476 3.036 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -2.112 9.207 4.106 1.00 0.00 H new ATOM 379 N TYR A 78 0.823 9.812 1.659 1.00 0.00 N ATOM 380 CA TYR A 78 2.240 9.678 1.975 1.00 0.00 C ATOM 381 C TYR A 78 2.564 10.341 3.311 1.00 0.00 C ATOM 382 O TYR A 78 3.349 9.817 4.102 1.00 0.00 O ATOM 383 CB TYR A 78 3.092 10.297 0.866 1.00 0.00 C ATOM 384 CG TYR A 78 2.769 9.767 -0.513 1.00 0.00 C ATOM 385 CD1 TYR A 78 3.298 8.561 -0.957 1.00 0.00 C ATOM 386 CD2 TYR A 78 1.934 10.471 -1.372 1.00 0.00 C ATOM 387 CE1 TYR A 78 3.007 8.073 -2.216 1.00 0.00 C ATOM 388 CE2 TYR A 78 1.636 9.990 -2.632 1.00 0.00 C ATOM 389 CZ TYR A 78 2.175 8.791 -3.049 1.00 0.00 C ATOM 390 OH TYR A 78 1.881 8.308 -4.304 1.00 0.00 O ATOM 0 H TYR A 78 0.628 10.031 0.682 1.00 0.00 H new ATOM 0 HA TYR A 78 2.471 8.615 2.051 1.00 0.00 H new ATOM 0 HB2 TYR A 78 2.952 11.378 0.873 1.00 0.00 H new ATOM 0 HB3 TYR A 78 4.144 10.110 1.081 1.00 0.00 H new ATOM 0 HD1 TYR A 78 3.948 7.995 -0.306 1.00 0.00 H new ATOM 0 HD2 TYR A 78 1.511 11.411 -1.049 1.00 0.00 H new ATOM 0 HE1 TYR A 78 3.428 7.135 -2.546 1.00 0.00 H new ATOM 0 HE2 TYR A 78 0.985 10.550 -3.287 1.00 0.00 H new ATOM 0 HH TYR A 78 1.281 8.933 -4.763 1.00 0.00 H new ATOM 400 N ARG A 79 1.954 11.496 3.554 1.00 0.00 N ATOM 401 CA ARG A 79 2.178 12.231 4.793 1.00 0.00 C ATOM 402 C ARG A 79 1.992 11.323 6.005 1.00 0.00 C ATOM 403 O ARG A 79 2.909 11.147 6.807 1.00 0.00 O ATOM 404 CB ARG A 79 1.222 13.422 4.884 1.00 0.00 C ATOM 405 CG ARG A 79 1.673 14.628 4.076 1.00 0.00 C ATOM 406 CD ARG A 79 1.173 15.927 4.689 1.00 0.00 C ATOM 407 NE ARG A 79 1.863 17.092 4.141 1.00 0.00 N ATOM 408 CZ ARG A 79 1.836 18.295 4.704 1.00 0.00 C ATOM 409 NH1 ARG A 79 1.158 18.490 5.827 1.00 0.00 N ATOM 410 NH2 ARG A 79 2.489 19.305 4.145 1.00 0.00 N ATOM 0 H ARG A 79 1.301 11.943 2.910 1.00 0.00 H new ATOM 0 HA ARG A 79 3.205 12.597 4.788 1.00 0.00 H new ATOM 0 HB2 ARG A 79 0.235 13.112 4.539 1.00 0.00 H new ATOM 0 HB3 ARG A 79 1.117 13.714 5.929 1.00 0.00 H new ATOM 0 HG2 ARG A 79 2.762 14.645 4.022 1.00 0.00 H new ATOM 0 HG3 ARG A 79 1.305 14.541 3.054 1.00 0.00 H new ATOM 0 HD2 ARG A 79 0.102 16.023 4.511 1.00 0.00 H new ATOM 0 HD3 ARG A 79 1.315 15.896 5.769 1.00 0.00 H new ATOM 0 HE ARG A 79 2.395 16.975 3.279 1.00 0.00 H new ATOM 0 HH11 ARG A 79 0.656 17.715 6.261 1.00 0.00 H new ATOM 0 HH12 ARG A 79 1.139 19.415 6.257 1.00 0.00 H new ATOM 0 HH21 ARG A 79 3.013 19.159 3.282 1.00 0.00 H new ATOM 0 HH22 ARG A 79 2.468 20.228 4.578 1.00 0.00 H new ATOM 424 N ALA A 80 0.800 10.750 6.132 1.00 0.00 N ATOM 425 CA ALA A 80 0.495 9.860 7.245 1.00 0.00 C ATOM 426 C ALA A 80 0.792 8.408 6.884 1.00 0.00 C ATOM 427 O ALA A 80 0.171 7.486 7.413 1.00 0.00 O ATOM 428 CB ALA A 80 -0.960 10.015 7.662 1.00 0.00 C ATOM 0 H ALA A 80 0.030 10.886 5.478 1.00 0.00 H new ATOM 0 HA ALA A 80 1.133 10.137 8.084 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -1.173 9.344 8.494 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -1.143 11.045 7.970 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -1.608 9.767 6.821 1.00 0.00 H new ATOM 434 N LYS A 81 1.746 8.212 5.980 1.00 0.00 N ATOM 435 CA LYS A 81 2.127 6.872 5.548 1.00 0.00 C ATOM 436 C LYS A 81 0.913 5.949 5.503 1.00 0.00 C ATOM 437 O LYS A 81 0.985 4.792 5.920 1.00 0.00 O ATOM 438 CB LYS A 81 3.187 6.293 6.487 1.00 0.00 C ATOM 439 CG LYS A 81 4.575 6.867 6.265 1.00 0.00 C ATOM 440 CD LYS A 81 5.385 6.882 7.550 1.00 0.00 C ATOM 441 CE LYS A 81 5.700 5.472 8.027 1.00 0.00 C ATOM 442 NZ LYS A 81 6.907 4.916 7.354 1.00 0.00 N ATOM 0 H LYS A 81 2.270 8.964 5.532 1.00 0.00 H new ATOM 0 HA LYS A 81 2.543 6.946 4.543 1.00 0.00 H new ATOM 0 HB2 LYS A 81 2.887 6.479 7.518 1.00 0.00 H new ATOM 0 HB3 LYS A 81 3.225 5.212 6.356 1.00 0.00 H new ATOM 0 HG2 LYS A 81 5.097 6.277 5.512 1.00 0.00 H new ATOM 0 HG3 LYS A 81 4.492 7.881 5.874 1.00 0.00 H new ATOM 0 HD2 LYS A 81 6.314 7.429 7.389 1.00 0.00 H new ATOM 0 HD3 LYS A 81 4.832 7.414 8.324 1.00 0.00 H new ATOM 0 HE2 LYS A 81 5.857 5.480 9.106 1.00 0.00 H new ATOM 0 HE3 LYS A 81 4.845 4.824 7.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 7.089 3.954 7.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 6.748 4.885 6.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 7.728 5.520 7.559 1.00 0.00 H new ATOM 456 N LEU A 82 -0.200 6.467 4.995 1.00 0.00 N ATOM 457 CA LEU A 82 -1.429 5.688 4.894 1.00 0.00 C ATOM 458 C LEU A 82 -1.974 5.712 3.470 1.00 0.00 C ATOM 459 O LEU A 82 -1.598 6.565 2.665 1.00 0.00 O ATOM 460 CB LEU A 82 -2.481 6.231 5.864 1.00 0.00 C ATOM 461 CG LEU A 82 -2.393 5.722 7.303 1.00 0.00 C ATOM 462 CD1 LEU A 82 -3.433 6.408 8.176 1.00 0.00 C ATOM 463 CD2 LEU A 82 -2.570 4.211 7.346 1.00 0.00 C ATOM 0 H LEU A 82 -0.277 7.423 4.647 1.00 0.00 H new ATOM 0 HA LEU A 82 -1.198 4.656 5.157 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -2.405 7.318 5.879 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -3.468 5.985 5.473 1.00 0.00 H new ATOM 0 HG LEU A 82 -1.404 5.963 7.694 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -3.356 6.033 9.197 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -3.260 7.484 8.170 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -4.430 6.199 7.787 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -2.504 3.866 8.378 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -3.545 3.947 6.936 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -1.787 3.736 6.754 1.00 0.00 H new ATOM 475 N TRP A 83 -2.862 4.773 3.166 1.00 0.00 N ATOM 476 CA TRP A 83 -3.460 4.687 1.838 1.00 0.00 C ATOM 477 C TRP A 83 -4.829 4.020 1.900 1.00 0.00 C ATOM 478 O TRP A 83 -4.935 2.824 2.169 1.00 0.00 O ATOM 479 CB TRP A 83 -2.543 3.911 0.892 1.00 0.00 C ATOM 480 CG TRP A 83 -2.440 2.454 1.227 1.00 0.00 C ATOM 481 CD1 TRP A 83 -1.726 1.896 2.249 1.00 0.00 C ATOM 482 CD2 TRP A 83 -3.070 1.369 0.537 1.00 0.00 C ATOM 483 NE1 TRP A 83 -1.874 0.530 2.236 1.00 0.00 N ATOM 484 CE2 TRP A 83 -2.695 0.182 1.195 1.00 0.00 C ATOM 485 CE3 TRP A 83 -3.916 1.285 -0.572 1.00 0.00 C ATOM 486 CZ2 TRP A 83 -3.136 -1.071 0.779 1.00 0.00 C ATOM 487 CZ3 TRP A 83 -4.353 0.041 -0.984 1.00 0.00 C ATOM 488 CH2 TRP A 83 -3.964 -1.124 -0.309 1.00 0.00 C ATOM 0 H TRP A 83 -3.184 4.060 3.821 1.00 0.00 H new ATOM 0 HA TRP A 83 -3.587 5.701 1.458 1.00 0.00 H new ATOM 0 HB2 TRP A 83 -2.912 4.017 -0.128 1.00 0.00 H new ATOM 0 HB3 TRP A 83 -1.547 4.354 0.918 1.00 0.00 H new ATOM 0 HD1 TRP A 83 -1.132 2.448 2.963 1.00 0.00 H new ATOM 0 HE1 TRP A 83 -1.443 -0.119 2.894 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -4.223 2.177 -1.098 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 -2.835 -1.970 1.297 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -5.006 -0.035 -1.841 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -4.325 -2.082 -0.654 1.00 0.00 H new ATOM 499 N ALA A 84 -5.875 4.801 1.651 1.00 0.00 N ATOM 500 CA ALA A 84 -7.238 4.283 1.676 1.00 0.00 C ATOM 501 C ALA A 84 -7.642 3.734 0.312 1.00 0.00 C ATOM 502 O ALA A 84 -7.426 4.376 -0.716 1.00 0.00 O ATOM 503 CB ALA A 84 -8.207 5.370 2.117 1.00 0.00 C ATOM 0 H ALA A 84 -5.805 5.794 1.430 1.00 0.00 H new ATOM 0 HA ALA A 84 -7.276 3.464 2.394 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -9.221 4.970 2.131 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -7.938 5.713 3.116 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -8.157 6.207 1.420 1.00 0.00 H new ATOM 509 N CYS A 85 -8.229 2.542 0.310 1.00 0.00 N ATOM 510 CA CYS A 85 -8.663 1.904 -0.927 1.00 0.00 C ATOM 511 C CYS A 85 -9.807 2.684 -1.569 1.00 0.00 C ATOM 512 O CYS A 85 -10.639 3.268 -0.875 1.00 0.00 O ATOM 513 CB CYS A 85 -9.100 0.464 -0.657 1.00 0.00 C ATOM 514 SG CYS A 85 -9.130 -0.595 -2.140 1.00 0.00 S ATOM 0 H CYS A 85 -8.415 1.998 1.152 1.00 0.00 H new ATOM 0 HA CYS A 85 -7.820 1.896 -1.618 1.00 0.00 H new ATOM 0 HB2 CYS A 85 -8.426 0.023 0.078 1.00 0.00 H new ATOM 0 HB3 CYS A 85 -10.095 0.475 -0.211 1.00 0.00 H new ATOM 0 HG CYS A 85 -9.656 -1.746 -1.841 1.00 0.00 H new ATOM 519 N ASN A 86 -9.842 2.687 -2.897 1.00 0.00 N ATOM 520 CA ASN A 86 -10.884 3.395 -3.633 1.00 0.00 C ATOM 521 C ASN A 86 -12.062 2.472 -3.931 1.00 0.00 C ATOM 522 O ASN A 86 -13.125 2.923 -4.357 1.00 0.00 O ATOM 523 CB ASN A 86 -10.321 3.960 -4.938 1.00 0.00 C ATOM 524 CG ASN A 86 -10.159 2.896 -6.007 1.00 0.00 C ATOM 525 OD1 ASN A 86 -9.576 1.840 -5.763 1.00 0.00 O ATOM 526 ND2 ASN A 86 -10.676 3.171 -7.199 1.00 0.00 N ATOM 0 H ASN A 86 -9.161 2.207 -3.486 1.00 0.00 H new ATOM 0 HA ASN A 86 -11.238 4.218 -3.012 1.00 0.00 H new ATOM 0 HB2 ASN A 86 -10.983 4.744 -5.307 1.00 0.00 H new ATOM 0 HB3 ASN A 86 -9.355 4.425 -4.742 1.00 0.00 H new ATOM 0 HD21 ASN A 86 -10.598 2.493 -7.957 1.00 0.00 H new ATOM 0 HD22 ASN A 86 -11.151 4.060 -7.356 1.00 0.00 H new ATOM 533 N PHE A 87 -11.864 1.178 -3.703 1.00 0.00 N ATOM 534 CA PHE A 87 -12.910 0.190 -3.947 1.00 0.00 C ATOM 535 C PHE A 87 -13.605 -0.198 -2.646 1.00 0.00 C ATOM 536 O PHE A 87 -14.733 0.221 -2.382 1.00 0.00 O ATOM 537 CB PHE A 87 -12.320 -1.054 -4.614 1.00 0.00 C ATOM 538 CG PHE A 87 -11.891 -0.825 -6.035 1.00 0.00 C ATOM 539 CD1 PHE A 87 -12.806 -0.416 -6.992 1.00 0.00 C ATOM 540 CD2 PHE A 87 -10.572 -1.019 -6.415 1.00 0.00 C ATOM 541 CE1 PHE A 87 -12.414 -0.206 -8.300 1.00 0.00 C ATOM 542 CE2 PHE A 87 -10.174 -0.810 -7.722 1.00 0.00 C ATOM 543 CZ PHE A 87 -11.096 -0.402 -8.665 1.00 0.00 C ATOM 0 H PHE A 87 -10.990 0.789 -3.350 1.00 0.00 H new ATOM 0 HA PHE A 87 -13.648 0.636 -4.614 1.00 0.00 H new ATOM 0 HB2 PHE A 87 -11.462 -1.395 -4.034 1.00 0.00 H new ATOM 0 HB3 PHE A 87 -13.059 -1.855 -4.590 1.00 0.00 H new ATOM 0 HD1 PHE A 87 -13.837 -0.260 -6.712 1.00 0.00 H new ATOM 0 HD2 PHE A 87 -9.847 -1.337 -5.681 1.00 0.00 H new ATOM 0 HE1 PHE A 87 -13.137 0.111 -9.037 1.00 0.00 H new ATOM 0 HE2 PHE A 87 -9.143 -0.966 -8.005 1.00 0.00 H new ATOM 0 HZ PHE A 87 -10.787 -0.236 -9.687 1.00 0.00 H new ATOM 553 N CYS A 88 -12.925 -1.002 -1.835 1.00 0.00 N ATOM 554 CA CYS A 88 -13.476 -1.449 -0.562 1.00 0.00 C ATOM 555 C CYS A 88 -13.556 -0.294 0.432 1.00 0.00 C ATOM 556 O CYS A 88 -14.419 -0.275 1.310 1.00 0.00 O ATOM 557 CB CYS A 88 -12.622 -2.578 0.019 1.00 0.00 C ATOM 558 SG CYS A 88 -11.000 -2.036 0.646 1.00 0.00 S ATOM 0 H CYS A 88 -11.991 -1.357 -2.038 1.00 0.00 H new ATOM 0 HA CYS A 88 -14.485 -1.821 -0.742 1.00 0.00 H new ATOM 0 HB2 CYS A 88 -13.172 -3.055 0.830 1.00 0.00 H new ATOM 0 HB3 CYS A 88 -12.468 -3.335 -0.750 1.00 0.00 H new ATOM 0 HG CYS A 88 -10.069 -2.801 0.158 1.00 0.00 H new ATOM 563 N TYR A 89 -12.651 0.667 0.287 1.00 0.00 N ATOM 564 CA TYR A 89 -12.617 1.825 1.173 1.00 0.00 C ATOM 565 C TYR A 89 -12.124 1.434 2.563 1.00 0.00 C ATOM 566 O TYR A 89 -12.774 1.720 3.567 1.00 0.00 O ATOM 567 CB TYR A 89 -14.005 2.458 1.272 1.00 0.00 C ATOM 568 CG TYR A 89 -13.976 3.930 1.617 1.00 0.00 C ATOM 569 CD1 TYR A 89 -13.328 4.844 0.795 1.00 0.00 C ATOM 570 CD2 TYR A 89 -14.599 4.408 2.764 1.00 0.00 C ATOM 571 CE1 TYR A 89 -13.298 6.189 1.106 1.00 0.00 C ATOM 572 CE2 TYR A 89 -14.575 5.752 3.082 1.00 0.00 C ATOM 573 CZ TYR A 89 -13.924 6.638 2.251 1.00 0.00 C ATOM 574 OH TYR A 89 -13.897 7.978 2.564 1.00 0.00 O ATOM 0 H TYR A 89 -11.931 0.667 -0.436 1.00 0.00 H new ATOM 0 HA TYR A 89 -11.922 2.552 0.752 1.00 0.00 H new ATOM 0 HB2 TYR A 89 -14.524 2.326 0.323 1.00 0.00 H new ATOM 0 HB3 TYR A 89 -14.584 1.928 2.028 1.00 0.00 H new ATOM 0 HD1 TYR A 89 -12.839 4.496 -0.103 1.00 0.00 H new ATOM 0 HD2 TYR A 89 -15.110 3.717 3.418 1.00 0.00 H new ATOM 0 HE1 TYR A 89 -12.788 6.885 0.457 1.00 0.00 H new ATOM 0 HE2 TYR A 89 -15.064 6.107 3.977 1.00 0.00 H new ATOM 0 HH TYR A 89 -14.385 8.128 3.401 1.00 0.00 H new ATOM 584 N GLN A 90 -10.968 0.778 2.610 1.00 0.00 N ATOM 585 CA GLN A 90 -10.387 0.347 3.876 1.00 0.00 C ATOM 586 C GLN A 90 -9.031 1.005 4.105 1.00 0.00 C ATOM 587 O GLN A 90 -8.148 0.945 3.249 1.00 0.00 O ATOM 588 CB GLN A 90 -10.239 -1.176 3.901 1.00 0.00 C ATOM 589 CG GLN A 90 -9.456 -1.691 5.098 1.00 0.00 C ATOM 590 CD GLN A 90 -10.341 -1.978 6.295 1.00 0.00 C ATOM 591 OE1 GLN A 90 -11.148 -2.908 6.276 1.00 0.00 O ATOM 592 NE2 GLN A 90 -10.194 -1.180 7.345 1.00 0.00 N ATOM 0 H GLN A 90 -10.417 0.534 1.787 1.00 0.00 H new ATOM 0 HA GLN A 90 -11.059 0.653 4.678 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -11.230 -1.629 3.903 1.00 0.00 H new ATOM 0 HB3 GLN A 90 -9.743 -1.500 2.986 1.00 0.00 H new ATOM 0 HG2 GLN A 90 -8.926 -2.601 4.816 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -8.701 -0.956 5.377 1.00 0.00 H new ATOM 0 HE21 GLN A 90 -9.513 -0.421 7.318 1.00 0.00 H new ATOM 0 HE22 GLN A 90 -10.762 -1.325 8.180 1.00 0.00 H new ATOM 601 N ARG A 91 -8.872 1.635 5.264 1.00 0.00 N ATOM 602 CA ARG A 91 -7.624 2.306 5.605 1.00 0.00 C ATOM 603 C ARG A 91 -6.540 1.292 5.959 1.00 0.00 C ATOM 604 O ARG A 91 -6.621 0.614 6.982 1.00 0.00 O ATOM 605 CB ARG A 91 -7.839 3.268 6.774 1.00 0.00 C ATOM 606 CG ARG A 91 -8.551 4.553 6.383 1.00 0.00 C ATOM 607 CD ARG A 91 -8.448 5.603 7.479 1.00 0.00 C ATOM 608 NE ARG A 91 -9.247 5.252 8.650 1.00 0.00 N ATOM 609 CZ ARG A 91 -10.554 5.468 8.738 1.00 0.00 C ATOM 610 NH1 ARG A 91 -11.207 6.029 7.730 1.00 0.00 N ATOM 611 NH2 ARG A 91 -11.212 5.121 9.837 1.00 0.00 N ATOM 0 H ARG A 91 -9.593 1.695 5.983 1.00 0.00 H new ATOM 0 HA ARG A 91 -7.296 2.873 4.733 1.00 0.00 H new ATOM 0 HB2 ARG A 91 -8.418 2.763 7.547 1.00 0.00 H new ATOM 0 HB3 ARG A 91 -6.872 3.517 7.211 1.00 0.00 H new ATOM 0 HG2 ARG A 91 -8.119 4.944 5.462 1.00 0.00 H new ATOM 0 HG3 ARG A 91 -9.600 4.341 6.178 1.00 0.00 H new ATOM 0 HD2 ARG A 91 -7.405 5.719 7.773 1.00 0.00 H new ATOM 0 HD3 ARG A 91 -8.778 6.566 7.090 1.00 0.00 H new ATOM 0 HE ARG A 91 -8.775 4.817 9.443 1.00 0.00 H new ATOM 0 HH11 ARG A 91 -10.705 6.296 6.883 1.00 0.00 H new ATOM 0 HH12 ARG A 91 -12.211 6.193 7.801 1.00 0.00 H new ATOM 0 HH21 ARG A 91 -10.714 4.688 10.615 1.00 0.00 H new ATOM 0 HH22 ARG A 91 -12.216 5.287 9.904 1.00 0.00 H new ATOM 625 N ASN A 92 -5.526 1.195 5.105 1.00 0.00 N ATOM 626 CA ASN A 92 -4.426 0.263 5.328 1.00 0.00 C ATOM 627 C ASN A 92 -3.118 1.012 5.565 1.00 0.00 C ATOM 628 O ASN A 92 -2.949 2.143 5.111 1.00 0.00 O ATOM 629 CB ASN A 92 -4.278 -0.679 4.131 1.00 0.00 C ATOM 630 CG ASN A 92 -5.553 -1.448 3.840 1.00 0.00 C ATOM 631 OD1 ASN A 92 -5.973 -2.295 4.628 1.00 0.00 O ATOM 632 ND2 ASN A 92 -6.173 -1.155 2.703 1.00 0.00 N ATOM 0 H ASN A 92 -5.443 1.750 4.253 1.00 0.00 H new ATOM 0 HA ASN A 92 -4.654 -0.324 6.218 1.00 0.00 H new ATOM 0 HB2 ASN A 92 -3.996 -0.102 3.250 1.00 0.00 H new ATOM 0 HB3 ASN A 92 -3.468 -1.383 4.324 1.00 0.00 H new ATOM 0 HD21 ASN A 92 -7.035 -1.640 2.452 1.00 0.00 H new ATOM 0 HD22 ASN A 92 -5.788 -0.445 2.080 1.00 0.00 H new ATOM 639 N GLN A 93 -2.197 0.371 6.277 1.00 0.00 N ATOM 640 CA GLN A 93 -0.904 0.977 6.573 1.00 0.00 C ATOM 641 C GLN A 93 0.199 0.348 5.728 1.00 0.00 C ATOM 642 O GLN A 93 0.159 -0.844 5.424 1.00 0.00 O ATOM 643 CB GLN A 93 -0.574 0.823 8.059 1.00 0.00 C ATOM 644 CG GLN A 93 -1.695 1.274 8.981 1.00 0.00 C ATOM 645 CD GLN A 93 -2.886 0.337 8.954 1.00 0.00 C ATOM 646 OE1 GLN A 93 -3.792 0.489 8.134 1.00 0.00 O ATOM 647 NE2 GLN A 93 -2.891 -0.640 9.853 1.00 0.00 N ATOM 0 H GLN A 93 -2.322 -0.566 6.659 1.00 0.00 H new ATOM 0 HA GLN A 93 -0.964 2.038 6.328 1.00 0.00 H new ATOM 0 HB2 GLN A 93 -0.344 -0.222 8.265 1.00 0.00 H new ATOM 0 HB3 GLN A 93 0.324 1.398 8.285 1.00 0.00 H new ATOM 0 HG2 GLN A 93 -1.316 1.344 10.000 1.00 0.00 H new ATOM 0 HG3 GLN A 93 -2.018 2.274 8.692 1.00 0.00 H new ATOM 0 HE21 GLN A 93 -2.119 -0.729 10.514 1.00 0.00 H new ATOM 0 HE22 GLN A 93 -3.667 -1.302 9.883 1.00 0.00 H new ATOM 656 N PHE A 94 1.182 1.158 5.350 1.00 0.00 N ATOM 657 CA PHE A 94 2.296 0.682 4.538 1.00 0.00 C ATOM 658 C PHE A 94 3.027 -0.462 5.235 1.00 0.00 C ATOM 659 O PHE A 94 3.073 -0.546 6.462 1.00 0.00 O ATOM 660 CB PHE A 94 3.271 1.825 4.250 1.00 0.00 C ATOM 661 CG PHE A 94 2.813 2.741 3.151 1.00 0.00 C ATOM 662 CD1 PHE A 94 1.658 3.492 3.294 1.00 0.00 C ATOM 663 CD2 PHE A 94 3.539 2.851 1.976 1.00 0.00 C ATOM 664 CE1 PHE A 94 1.234 4.335 2.283 1.00 0.00 C ATOM 665 CE2 PHE A 94 3.120 3.692 0.962 1.00 0.00 C ATOM 666 CZ PHE A 94 1.967 4.436 1.117 1.00 0.00 C ATOM 0 H PHE A 94 1.230 2.147 5.593 1.00 0.00 H new ATOM 0 HA PHE A 94 1.893 0.312 3.595 1.00 0.00 H new ATOM 0 HB2 PHE A 94 3.416 2.407 5.160 1.00 0.00 H new ATOM 0 HB3 PHE A 94 4.241 1.406 3.982 1.00 0.00 H new ATOM 0 HD1 PHE A 94 1.082 3.418 4.205 1.00 0.00 H new ATOM 0 HD2 PHE A 94 4.443 2.273 1.851 1.00 0.00 H new ATOM 0 HE1 PHE A 94 0.330 4.914 2.405 1.00 0.00 H new ATOM 0 HE2 PHE A 94 3.694 3.767 0.050 1.00 0.00 H new ATOM 0 HZ PHE A 94 1.639 5.096 0.327 1.00 0.00 H new ATOM 676 N PRO A 95 3.612 -1.365 4.434 1.00 0.00 N ATOM 677 CA PRO A 95 4.352 -2.520 4.951 1.00 0.00 C ATOM 678 C PRO A 95 5.662 -2.118 5.618 1.00 0.00 C ATOM 679 O PRO A 95 6.144 -0.995 5.469 1.00 0.00 O ATOM 680 CB PRO A 95 4.624 -3.356 3.698 1.00 0.00 C ATOM 681 CG PRO A 95 4.603 -2.376 2.576 1.00 0.00 C ATOM 682 CD PRO A 95 3.597 -1.327 2.962 1.00 0.00 C ATOM 0 HA PRO A 95 3.793 -3.051 5.721 1.00 0.00 H new ATOM 0 HB2 PRO A 95 5.586 -3.864 3.762 1.00 0.00 H new ATOM 0 HB3 PRO A 95 3.865 -4.127 3.564 1.00 0.00 H new ATOM 0 HG2 PRO A 95 5.588 -1.935 2.424 1.00 0.00 H new ATOM 0 HG3 PRO A 95 4.323 -2.860 1.640 1.00 0.00 H new ATOM 0 HD2 PRO A 95 3.876 -0.344 2.583 1.00 0.00 H new ATOM 0 HD3 PRO A 95 2.608 -1.553 2.564 1.00 0.00 H new ATOM 690 N PRO A 96 6.255 -3.055 6.372 1.00 0.00 N ATOM 691 CA PRO A 96 7.519 -2.822 7.077 1.00 0.00 C ATOM 692 C PRO A 96 8.702 -2.703 6.122 1.00 0.00 C ATOM 693 O PRO A 96 9.696 -2.044 6.428 1.00 0.00 O ATOM 694 CB PRO A 96 7.668 -4.063 7.960 1.00 0.00 C ATOM 695 CG PRO A 96 6.887 -5.121 7.261 1.00 0.00 C ATOM 696 CD PRO A 96 5.738 -4.416 6.595 1.00 0.00 C ATOM 0 HA PRO A 96 7.508 -1.885 7.634 1.00 0.00 H new ATOM 0 HB2 PRO A 96 8.714 -4.349 8.067 1.00 0.00 H new ATOM 0 HB3 PRO A 96 7.282 -3.884 8.963 1.00 0.00 H new ATOM 0 HG2 PRO A 96 7.504 -5.641 6.528 1.00 0.00 H new ATOM 0 HG3 PRO A 96 6.529 -5.871 7.966 1.00 0.00 H new ATOM 0 HD2 PRO A 96 5.459 -4.898 5.658 1.00 0.00 H new ATOM 0 HD3 PRO A 96 4.850 -4.410 7.227 1.00 0.00 H new ATOM 704 N SER A 97 8.588 -3.343 4.963 1.00 0.00 N ATOM 705 CA SER A 97 9.650 -3.312 3.964 1.00 0.00 C ATOM 706 C SER A 97 9.086 -2.995 2.582 1.00 0.00 C ATOM 707 O SER A 97 8.650 -3.889 1.857 1.00 0.00 O ATOM 708 CB SER A 97 10.388 -4.651 3.931 1.00 0.00 C ATOM 709 OG SER A 97 11.430 -4.683 4.891 1.00 0.00 O ATOM 0 H SER A 97 7.771 -3.890 4.692 1.00 0.00 H new ATOM 0 HA SER A 97 10.352 -2.525 4.240 1.00 0.00 H new ATOM 0 HB2 SER A 97 9.686 -5.462 4.125 1.00 0.00 H new ATOM 0 HB3 SER A 97 10.801 -4.818 2.936 1.00 0.00 H new ATOM 0 HG SER A 97 11.885 -5.550 4.851 1.00 0.00 H new