USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 350 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 45 ASN :FLIP amide:sc= -3.31! C(o=-5.4!,f=-3.3!) USER MOD Set 1.2: A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 25 TYR OH : rot 180:sc= -1.44! USER MOD Set 2.2: A 29 THR OG1 : rot 130:sc= 1.05 USER MOD Set 2.3: A 31 THR OG1 : rot 75:sc= 1.22 USER MOD Single : A 5 LYS NZ :NH3+ -167:sc= -0.0433 (180deg=-0.286) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.313 K(o=0.31,f=-8.3!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -117:sc= 0.904 (180deg=-0.019) USER MOD Single : A 21 ASN : amide:sc= -0.0225 X(o=-0.022,f=-0.054) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.489 F(o=-3.7!,f=-0.49) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 97:sc= -0.675! USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot -110:sc= -0.509 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 167:sc=-0.00107 (180deg=-0.171) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 60 N VAL A 4 8.088 1.167 2.600 1.00 0.00 N ATOM 61 CA VAL A 4 7.601 0.774 1.283 1.00 0.00 C ATOM 62 C VAL A 4 8.781 0.269 0.454 1.00 0.00 C ATOM 63 O VAL A 4 9.872 0.840 0.509 1.00 0.00 O ATOM 64 CB VAL A 4 6.920 1.955 0.536 1.00 0.00 C ATOM 65 CG1 VAL A 4 6.517 1.530 -0.859 1.00 0.00 C ATOM 66 CG2 VAL A 4 5.703 2.471 1.292 1.00 0.00 C ATOM 0 HA VAL A 4 6.853 -0.008 1.417 1.00 0.00 H new ATOM 0 HB VAL A 4 7.645 2.766 0.472 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.041 2.366 -1.371 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.402 1.220 -1.415 1.00 0.00 H new ATOM 0 HG13 VAL A 4 5.817 0.697 -0.798 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.254 3.296 0.739 1.00 0.00 H new ATOM 0 HG22 VAL A 4 4.974 1.668 1.400 1.00 0.00 H new ATOM 0 HG23 VAL A 4 6.008 2.819 2.279 1.00 0.00 H new ATOM 76 N LYS A 5 8.573 -0.807 -0.290 1.00 0.00 N ATOM 77 CA LYS A 5 9.634 -1.382 -1.100 1.00 0.00 C ATOM 78 C LYS A 5 9.365 -1.242 -2.600 1.00 0.00 C ATOM 79 O LYS A 5 9.547 -0.169 -3.179 1.00 0.00 O ATOM 80 CB LYS A 5 9.815 -2.860 -0.739 1.00 0.00 C ATOM 81 CG LYS A 5 10.959 -3.147 0.231 1.00 0.00 C ATOM 82 CD LYS A 5 12.314 -2.781 -0.360 1.00 0.00 C ATOM 83 CE LYS A 5 13.444 -3.015 0.636 1.00 0.00 C ATOM 84 NZ LYS A 5 13.273 -2.220 1.884 1.00 0.00 N ATOM 0 H LYS A 5 7.681 -1.298 -0.349 1.00 0.00 H new ATOM 0 HA LYS A 5 10.547 -0.828 -0.883 1.00 0.00 H new ATOM 0 HB2 LYS A 5 8.887 -3.229 -0.303 1.00 0.00 H new ATOM 0 HB3 LYS A 5 9.984 -3.425 -1.656 1.00 0.00 H new ATOM 0 HG2 LYS A 5 10.802 -2.586 1.153 1.00 0.00 H new ATOM 0 HG3 LYS A 5 10.953 -4.204 0.496 1.00 0.00 H new ATOM 0 HD2 LYS A 5 12.492 -3.373 -1.258 1.00 0.00 H new ATOM 0 HD3 LYS A 5 12.308 -1.734 -0.664 1.00 0.00 H new ATOM 0 HE2 LYS A 5 13.490 -4.075 0.887 1.00 0.00 H new ATOM 0 HE3 LYS A 5 14.395 -2.756 0.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 14.158 -2.237 2.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 13.036 -1.237 1.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 12.506 -2.630 2.454 1.00 0.00 H new ATOM 98 N TYR A 6 8.971 -2.351 -3.220 1.00 0.00 N ATOM 99 CA TYR A 6 8.717 -2.406 -4.661 1.00 0.00 C ATOM 100 C TYR A 6 7.413 -1.714 -5.051 1.00 0.00 C ATOM 101 O TYR A 6 6.563 -1.450 -4.208 1.00 0.00 O ATOM 102 CB TYR A 6 8.701 -3.865 -5.130 1.00 0.00 C ATOM 103 CG TYR A 6 9.836 -4.693 -4.558 1.00 0.00 C ATOM 104 CD1 TYR A 6 9.752 -5.240 -3.282 1.00 0.00 C ATOM 105 CD2 TYR A 6 11.008 -4.903 -5.280 1.00 0.00 C ATOM 106 CE1 TYR A 6 10.788 -5.972 -2.749 1.00 0.00 C ATOM 107 CE2 TYR A 6 12.047 -5.639 -4.750 1.00 0.00 C ATOM 108 CZ TYR A 6 11.933 -6.168 -3.485 1.00 0.00 C ATOM 109 OH TYR A 6 12.967 -6.902 -2.954 1.00 0.00 O ATOM 0 H TYR A 6 8.818 -3.238 -2.740 1.00 0.00 H new ATOM 0 HA TYR A 6 9.525 -1.867 -5.155 1.00 0.00 H new ATOM 0 HB2 TYR A 6 7.751 -4.319 -4.848 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.755 -3.890 -6.218 1.00 0.00 H new ATOM 0 HD1 TYR A 6 8.856 -5.087 -2.698 1.00 0.00 H new ATOM 0 HD2 TYR A 6 11.105 -4.483 -6.270 1.00 0.00 H new ATOM 0 HE1 TYR A 6 10.702 -6.391 -1.757 1.00 0.00 H new ATOM 0 HE2 TYR A 6 12.947 -5.799 -5.326 1.00 0.00 H new ATOM 0 HH TYR A 6 13.702 -6.948 -3.601 1.00 0.00 H new ATOM 119 N GLY A 7 7.275 -1.428 -6.342 1.00 0.00 N ATOM 120 CA GLY A 7 6.091 -0.763 -6.860 1.00 0.00 C ATOM 121 C GLY A 7 6.452 0.508 -7.596 1.00 0.00 C ATOM 122 O GLY A 7 7.576 0.647 -8.085 1.00 0.00 O ATOM 0 H GLY A 7 7.975 -1.649 -7.050 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.558 -1.436 -7.532 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.413 -0.530 -6.039 1.00 0.00 H new ATOM 126 N ASN A 8 5.517 1.441 -7.686 1.00 0.00 N ATOM 127 CA ASN A 8 5.782 2.699 -8.387 1.00 0.00 C ATOM 128 C ASN A 8 6.080 3.836 -7.405 1.00 0.00 C ATOM 129 O ASN A 8 6.161 5.005 -7.788 1.00 0.00 O ATOM 130 CB ASN A 8 4.620 3.058 -9.326 1.00 0.00 C ATOM 131 CG ASN A 8 3.394 3.586 -8.609 1.00 0.00 C ATOM 132 OD1 ASN A 8 3.068 3.155 -7.504 1.00 0.00 O ATOM 133 ND2 ASN A 8 2.678 4.501 -9.254 1.00 0.00 N ATOM 0 H ASN A 8 4.580 1.359 -7.291 1.00 0.00 H new ATOM 0 HA ASN A 8 6.674 2.559 -8.998 1.00 0.00 H new ATOM 0 HB2 ASN A 8 4.961 3.806 -10.041 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.341 2.173 -9.899 1.00 0.00 H new ATOM 0 HD21 ASN A 8 1.825 4.871 -8.834 1.00 0.00 H new ATOM 0 HD22 ASN A 8 2.981 4.834 -10.169 1.00 0.00 H new ATOM 184 N TYR A 13 6.954 5.885 3.003 1.00 0.00 N ATOM 185 CA TYR A 13 6.374 5.276 4.176 1.00 0.00 C ATOM 186 C TYR A 13 4.877 5.028 3.951 1.00 0.00 C ATOM 187 O TYR A 13 4.223 5.774 3.225 1.00 0.00 O ATOM 188 CB TYR A 13 6.653 6.209 5.355 1.00 0.00 C ATOM 189 CG TYR A 13 5.445 6.855 5.971 1.00 0.00 C ATOM 190 CD1 TYR A 13 4.884 7.983 5.399 1.00 0.00 C ATOM 191 CD2 TYR A 13 4.881 6.345 7.125 1.00 0.00 C ATOM 192 CE1 TYR A 13 3.782 8.593 5.960 1.00 0.00 C ATOM 193 CE2 TYR A 13 3.782 6.947 7.701 1.00 0.00 C ATOM 194 CZ TYR A 13 3.234 8.072 7.114 1.00 0.00 C ATOM 195 OH TYR A 13 2.136 8.672 7.688 1.00 0.00 O ATOM 0 HA TYR A 13 6.813 4.301 4.387 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.174 5.643 6.127 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.332 6.994 5.022 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.316 8.393 4.498 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.306 5.464 7.582 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.352 9.471 5.500 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.352 6.542 8.605 1.00 0.00 H new ATOM 0 HH TYR A 13 1.877 8.178 8.494 1.00 0.00 H new ATOM 205 N CYS A 14 4.351 3.960 4.543 1.00 0.00 N ATOM 206 CA CYS A 14 2.941 3.611 4.376 1.00 0.00 C ATOM 207 C CYS A 14 2.020 4.621 5.057 1.00 0.00 C ATOM 208 O CYS A 14 2.105 4.846 6.267 1.00 0.00 O ATOM 209 CB CYS A 14 2.660 2.212 4.918 1.00 0.00 C ATOM 210 SG CYS A 14 3.315 0.855 3.890 1.00 0.00 S ATOM 0 H CYS A 14 4.876 3.322 5.141 1.00 0.00 H new ATOM 0 HA CYS A 14 2.734 3.630 3.306 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.086 2.131 5.918 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.582 2.086 5.020 1.00 0.00 H new ATOM 215 N LYS A 15 1.132 5.214 4.269 1.00 0.00 N ATOM 216 CA LYS A 15 0.182 6.195 4.776 1.00 0.00 C ATOM 217 C LYS A 15 -1.056 5.490 5.329 1.00 0.00 C ATOM 218 O LYS A 15 -1.820 4.882 4.581 1.00 0.00 O ATOM 219 CB LYS A 15 -0.200 7.166 3.648 1.00 0.00 C ATOM 220 CG LYS A 15 -0.901 8.438 4.118 1.00 0.00 C ATOM 221 CD LYS A 15 -2.369 8.201 4.454 1.00 0.00 C ATOM 222 CE LYS A 15 -3.038 9.478 4.951 1.00 0.00 C ATOM 223 NZ LYS A 15 -4.466 9.273 5.334 1.00 0.00 N ATOM 0 H LYS A 15 1.050 5.030 3.269 1.00 0.00 H new ATOM 0 HA LYS A 15 0.640 6.761 5.587 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.703 7.444 3.104 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.850 6.647 2.944 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -0.388 8.829 4.997 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.827 9.199 3.341 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.892 7.835 3.570 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.449 7.426 5.216 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.487 9.860 5.811 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.981 10.239 4.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.077 9.844 4.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.712 8.268 5.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.605 9.564 6.323 1.00 0.00 H new ATOM 237 N PHE A 16 -1.250 5.570 6.636 1.00 0.00 N ATOM 238 CA PHE A 16 -2.396 4.941 7.275 1.00 0.00 C ATOM 239 C PHE A 16 -3.274 5.985 7.947 1.00 0.00 C ATOM 240 O PHE A 16 -2.779 6.844 8.673 1.00 0.00 O ATOM 241 CB PHE A 16 -1.953 3.915 8.320 1.00 0.00 C ATOM 242 CG PHE A 16 -1.097 2.800 7.789 1.00 0.00 C ATOM 243 CD1 PHE A 16 -1.475 2.084 6.666 1.00 0.00 C ATOM 244 CD2 PHE A 16 0.079 2.462 8.429 1.00 0.00 C ATOM 245 CE1 PHE A 16 -0.691 1.048 6.193 1.00 0.00 C ATOM 246 CE2 PHE A 16 0.868 1.431 7.966 1.00 0.00 C ATOM 247 CZ PHE A 16 0.488 0.718 6.842 1.00 0.00 C ATOM 0 H PHE A 16 -0.628 6.065 7.276 1.00 0.00 H new ATOM 0 HA PHE A 16 -2.964 4.432 6.496 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.403 4.433 9.106 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.840 3.483 8.783 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -2.392 2.337 6.154 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.385 3.014 9.305 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.998 0.496 5.317 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.784 1.179 8.481 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.105 -0.088 6.474 1.00 0.00 H new ATOM 257 N PRO A 17 -4.591 5.918 7.720 1.00 0.00 N ATOM 258 CA PRO A 17 -5.197 4.907 6.860 1.00 0.00 C ATOM 259 C PRO A 17 -5.209 5.328 5.391 1.00 0.00 C ATOM 260 O PRO A 17 -5.365 6.514 5.077 1.00 0.00 O ATOM 261 CB PRO A 17 -6.619 4.812 7.404 1.00 0.00 C ATOM 262 CG PRO A 17 -6.923 6.176 7.959 1.00 0.00 C ATOM 263 CD PRO A 17 -5.600 6.835 8.286 1.00 0.00 C ATOM 0 HA PRO A 17 -4.651 3.964 6.876 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.324 4.541 6.618 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.694 4.047 8.177 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.479 6.770 7.234 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.544 6.098 8.851 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.529 7.828 7.843 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -5.470 6.956 9.361 1.00 0.00 H new ATOM 271 N PHE A 18 -5.057 4.363 4.492 1.00 0.00 N ATOM 272 CA PHE A 18 -5.073 4.662 3.068 1.00 0.00 C ATOM 273 C PHE A 18 -6.411 4.247 2.476 1.00 0.00 C ATOM 274 O PHE A 18 -7.077 3.354 3.004 1.00 0.00 O ATOM 275 CB PHE A 18 -3.884 4.008 2.341 1.00 0.00 C ATOM 276 CG PHE A 18 -3.943 2.509 2.185 1.00 0.00 C ATOM 277 CD1 PHE A 18 -4.702 1.928 1.181 1.00 0.00 C ATOM 278 CD2 PHE A 18 -3.220 1.686 3.030 1.00 0.00 C ATOM 279 CE1 PHE A 18 -4.740 0.556 1.023 1.00 0.00 C ATOM 280 CE2 PHE A 18 -3.256 0.312 2.882 1.00 0.00 C ATOM 281 CZ PHE A 18 -4.016 -0.257 1.876 1.00 0.00 C ATOM 0 H PHE A 18 -4.923 3.378 4.721 1.00 0.00 H new ATOM 0 HA PHE A 18 -4.958 5.737 2.929 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.802 4.453 1.349 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.971 4.261 2.880 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.272 2.557 0.513 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.620 2.122 3.815 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.334 0.119 0.234 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.690 -0.318 3.553 1.00 0.00 H new ATOM 0 HZ PHE A 18 -4.044 -1.330 1.757 1.00 0.00 H new ATOM 291 N LEU A 19 -6.826 4.923 1.413 1.00 0.00 N ATOM 292 CA LEU A 19 -8.115 4.644 0.791 1.00 0.00 C ATOM 293 C LEU A 19 -7.995 3.699 -0.400 1.00 0.00 C ATOM 294 O LEU A 19 -7.271 3.973 -1.356 1.00 0.00 O ATOM 295 CB LEU A 19 -8.770 5.955 0.350 1.00 0.00 C ATOM 296 CG LEU A 19 -10.258 5.858 0.017 1.00 0.00 C ATOM 297 CD1 LEU A 19 -11.062 5.517 1.260 1.00 0.00 C ATOM 298 CD2 LEU A 19 -10.751 7.156 -0.605 1.00 0.00 C ATOM 0 H LEU A 19 -6.291 5.666 0.964 1.00 0.00 H new ATOM 0 HA LEU A 19 -8.736 4.147 1.537 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.638 6.693 1.142 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.241 6.330 -0.526 1.00 0.00 H new ATOM 0 HG LEU A 19 -10.398 5.057 -0.709 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -12.119 5.452 1.003 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -10.726 4.560 1.659 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -10.918 6.294 2.011 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -11.813 7.069 -0.836 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -10.598 7.976 0.096 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -10.196 7.354 -1.522 1.00 0.00 H new ATOM 310 N PHE A 20 -8.729 2.596 -0.335 1.00 0.00 N ATOM 311 CA PHE A 20 -8.747 1.596 -1.398 1.00 0.00 C ATOM 312 C PHE A 20 -10.190 1.286 -1.768 1.00 0.00 C ATOM 313 O PHE A 20 -10.888 0.622 -1.004 1.00 0.00 O ATOM 314 CB PHE A 20 -8.091 0.309 -0.923 1.00 0.00 C ATOM 315 CG PHE A 20 -7.785 -0.676 -2.008 1.00 0.00 C ATOM 316 CD1 PHE A 20 -7.755 -0.307 -3.344 1.00 0.00 C ATOM 317 CD2 PHE A 20 -7.541 -1.991 -1.672 1.00 0.00 C ATOM 318 CE1 PHE A 20 -7.482 -1.246 -4.319 1.00 0.00 C ATOM 319 CE2 PHE A 20 -7.272 -2.932 -2.640 1.00 0.00 C ATOM 320 CZ PHE A 20 -7.243 -2.561 -3.967 1.00 0.00 C ATOM 0 H PHE A 20 -9.330 2.368 0.457 1.00 0.00 H new ATOM 0 HA PHE A 20 -8.203 1.989 -2.257 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -7.164 0.559 -0.406 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -8.745 -0.168 -0.192 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -7.946 0.719 -3.623 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -7.561 -2.287 -0.634 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -7.455 -0.952 -5.358 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -7.084 -3.958 -2.360 1.00 0.00 H new ATOM 0 HZ PHE A 20 -7.034 -3.296 -4.730 1.00 0.00 H new ATOM 330 N ASN A 21 -10.629 1.765 -2.925 1.00 0.00 N ATOM 331 CA ASN A 21 -12.003 1.541 -3.391 1.00 0.00 C ATOM 332 C ASN A 21 -13.030 2.015 -2.362 1.00 0.00 C ATOM 333 O ASN A 21 -14.144 1.488 -2.292 1.00 0.00 O ATOM 334 CB ASN A 21 -12.242 0.062 -3.712 1.00 0.00 C ATOM 335 CG ASN A 21 -11.427 -0.421 -4.895 1.00 0.00 C ATOM 336 OD1 ASN A 21 -11.458 0.179 -5.970 1.00 0.00 O ATOM 337 ND2 ASN A 21 -10.705 -1.516 -4.711 1.00 0.00 N ATOM 0 H ASN A 21 -10.055 2.314 -3.565 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.129 2.127 -4.301 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -11.996 -0.539 -2.837 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -13.301 -0.094 -3.918 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -10.146 -1.893 -5.476 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -10.708 -1.982 -3.804 1.00 0.00 H new ATOM 344 N GLY A 22 -12.655 3.013 -1.568 1.00 0.00 N ATOM 345 CA GLY A 22 -13.556 3.542 -0.561 1.00 0.00 C ATOM 346 C GLY A 22 -13.375 2.912 0.809 1.00 0.00 C ATOM 347 O GLY A 22 -14.139 3.210 1.727 1.00 0.00 O ATOM 0 H GLY A 22 -11.742 3.465 -1.604 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -13.404 4.618 -0.479 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -14.584 3.389 -0.889 1.00 0.00 H new ATOM 351 N LYS A 23 -12.375 2.049 0.956 1.00 0.00 N ATOM 352 CA LYS A 23 -12.111 1.390 2.230 1.00 0.00 C ATOM 353 C LYS A 23 -10.774 1.852 2.792 1.00 0.00 C ATOM 354 O LYS A 23 -9.760 1.815 2.100 1.00 0.00 O ATOM 355 CB LYS A 23 -12.107 -0.131 2.045 1.00 0.00 C ATOM 356 CG LYS A 23 -11.954 -0.925 3.339 1.00 0.00 C ATOM 357 CD LYS A 23 -12.018 -2.421 3.081 1.00 0.00 C ATOM 358 CE LYS A 23 -13.373 -2.832 2.528 1.00 0.00 C ATOM 359 NZ LYS A 23 -13.413 -4.268 2.164 1.00 0.00 N ATOM 0 H LYS A 23 -11.733 1.789 0.207 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.899 1.657 2.934 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -13.037 -0.428 1.559 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.295 -0.400 1.370 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.003 -0.676 3.811 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.741 -0.641 4.038 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -11.235 -2.704 2.377 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.823 -2.960 4.008 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -14.145 -2.624 3.269 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.604 -2.229 1.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.354 -4.506 1.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.694 -4.462 1.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -13.218 -4.845 3.007 1.00 0.00 H new ATOM 373 N GLU A 24 -10.777 2.288 4.043 1.00 0.00 N ATOM 374 CA GLU A 24 -9.558 2.760 4.686 1.00 0.00 C ATOM 375 C GLU A 24 -8.863 1.632 5.437 1.00 0.00 C ATOM 376 O GLU A 24 -9.471 0.966 6.276 1.00 0.00 O ATOM 377 CB GLU A 24 -9.877 3.900 5.650 1.00 0.00 C ATOM 378 CG GLU A 24 -10.411 5.145 4.974 1.00 0.00 C ATOM 379 CD GLU A 24 -10.831 6.205 5.962 1.00 0.00 C ATOM 380 OE1 GLU A 24 -10.750 5.951 7.182 1.00 0.00 O ATOM 381 OE2 GLU A 24 -11.259 7.290 5.522 1.00 0.00 O ATOM 0 H GLU A 24 -11.608 2.325 4.633 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.886 3.122 3.908 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -10.609 3.552 6.379 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.974 4.158 6.203 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.646 5.552 4.313 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -11.263 4.878 4.349 1.00 0.00 H new ATOM 388 N TYR A 25 -7.589 1.428 5.138 1.00 0.00 N ATOM 389 CA TYR A 25 -6.808 0.385 5.792 1.00 0.00 C ATOM 390 C TYR A 25 -5.826 0.996 6.771 1.00 0.00 C ATOM 391 O TYR A 25 -5.088 1.923 6.433 1.00 0.00 O ATOM 392 CB TYR A 25 -6.057 -0.454 4.767 1.00 0.00 C ATOM 393 CG TYR A 25 -6.966 -1.245 3.860 1.00 0.00 C ATOM 394 CD1 TYR A 25 -7.619 -0.636 2.798 1.00 0.00 C ATOM 395 CD2 TYR A 25 -7.175 -2.597 4.074 1.00 0.00 C ATOM 396 CE1 TYR A 25 -8.463 -1.353 1.970 1.00 0.00 C ATOM 397 CE2 TYR A 25 -8.019 -3.323 3.250 1.00 0.00 C ATOM 398 CZ TYR A 25 -8.653 -2.698 2.199 1.00 0.00 C ATOM 399 OH TYR A 25 -9.483 -3.423 1.377 1.00 0.00 O ATOM 0 H TYR A 25 -7.072 1.971 4.446 1.00 0.00 H new ATOM 0 HA TYR A 25 -7.498 -0.262 6.334 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -5.431 0.201 4.161 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.390 -1.140 5.289 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.465 0.417 2.615 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.674 -3.091 4.893 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.969 -0.863 1.151 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.179 -4.376 3.431 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.506 -4.356 1.676 1.00 0.00 H new ATOM 409 N ASN A 26 -5.816 0.470 7.983 1.00 0.00 N ATOM 410 CA ASN A 26 -4.916 0.962 9.019 1.00 0.00 C ATOM 411 C ASN A 26 -3.590 0.221 8.949 1.00 0.00 C ATOM 412 O ASN A 26 -2.658 0.517 9.698 1.00 0.00 O ATOM 413 CB ASN A 26 -5.531 0.804 10.416 1.00 0.00 C ATOM 414 CG ASN A 26 -6.755 1.681 10.651 1.00 0.00 C ATOM 415 OD1 ASN A 26 -7.303 2.257 9.591 1.00 0.00 O flip ATOM 416 ND2 ASN A 26 -7.216 1.818 11.783 1.00 0.00 N flip ATOM 0 H ASN A 26 -6.420 -0.298 8.277 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.749 2.025 8.843 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.809 -0.239 10.565 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.775 1.042 11.165 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -6.767 1.359 12.576 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.047 2.391 11.929 1.00 0.00 H new ATOM 423 N SER A 27 -3.513 -0.740 8.041 1.00 0.00 N ATOM 424 CA SER A 27 -2.306 -1.526 7.853 1.00 0.00 C ATOM 425 C SER A 27 -2.220 -2.022 6.413 1.00 0.00 C ATOM 426 O SER A 27 -3.061 -1.677 5.581 1.00 0.00 O ATOM 427 CB SER A 27 -2.269 -2.698 8.843 1.00 0.00 C ATOM 428 OG SER A 27 -3.565 -3.245 9.061 1.00 0.00 O ATOM 0 H SER A 27 -4.280 -0.995 7.419 1.00 0.00 H new ATOM 0 HA SER A 27 -1.440 -0.894 8.049 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.606 -3.475 8.463 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.853 -2.360 9.792 1.00 0.00 H new ATOM 0 HG SER A 27 -3.503 -3.990 9.695 1.00 0.00 H new ATOM 434 N CYS A 28 -1.207 -2.822 6.113 1.00 0.00 N ATOM 435 CA CYS A 28 -1.032 -3.352 4.764 1.00 0.00 C ATOM 436 C CYS A 28 -2.053 -4.448 4.481 1.00 0.00 C ATOM 437 O CYS A 28 -2.366 -5.249 5.360 1.00 0.00 O ATOM 438 CB CYS A 28 0.380 -3.909 4.589 1.00 0.00 C ATOM 439 SG CYS A 28 1.705 -2.681 4.842 1.00 0.00 S ATOM 0 H CYS A 28 -0.495 -3.119 6.781 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.184 -2.536 4.057 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.524 -4.731 5.290 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.473 -4.325 3.586 1.00 0.00 H new ATOM 444 N THR A 29 -2.567 -4.486 3.259 1.00 0.00 N ATOM 445 CA THR A 29 -3.545 -5.491 2.882 1.00 0.00 C ATOM 446 C THR A 29 -3.094 -6.236 1.628 1.00 0.00 C ATOM 447 O THR A 29 -2.229 -5.757 0.898 1.00 0.00 O ATOM 448 CB THR A 29 -4.922 -4.841 2.661 1.00 0.00 C ATOM 449 OG1 THR A 29 -5.916 -5.832 2.460 1.00 0.00 O ATOM 450 CG2 THR A 29 -4.974 -3.884 1.475 1.00 0.00 C ATOM 0 H THR A 29 -2.322 -3.833 2.515 1.00 0.00 H new ATOM 0 HA THR A 29 -3.630 -6.213 3.694 1.00 0.00 H new ATOM 0 HB THR A 29 -5.109 -4.264 3.567 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.677 -5.657 3.052 1.00 0.00 H new ATOM 0 HG21 THR A 29 -5.978 -3.468 1.387 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.258 -3.076 1.628 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.723 -4.423 0.561 1.00 0.00 H new ATOM 458 N ASP A 30 -3.687 -7.403 1.385 1.00 0.00 N ATOM 459 CA ASP A 30 -3.353 -8.203 0.211 1.00 0.00 C ATOM 460 C ASP A 30 -4.440 -8.051 -0.835 1.00 0.00 C ATOM 461 O ASP A 30 -4.385 -8.660 -1.905 1.00 0.00 O ATOM 462 CB ASP A 30 -3.187 -9.690 0.543 1.00 0.00 C ATOM 463 CG ASP A 30 -3.271 -10.054 2.012 1.00 0.00 C ATOM 464 OD1 ASP A 30 -4.186 -9.570 2.713 1.00 0.00 O ATOM 465 OD2 ASP A 30 -2.465 -10.891 2.455 1.00 0.00 O ATOM 0 H ASP A 30 -4.401 -7.815 1.986 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.398 -7.836 -0.166 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -3.952 -10.250 0.006 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.222 -10.022 0.161 1.00 0.00 H new ATOM 470 N THR A 31 -5.438 -7.251 -0.488 1.00 0.00 N ATOM 471 CA THR A 31 -6.585 -6.996 -1.350 1.00 0.00 C ATOM 472 C THR A 31 -6.132 -6.454 -2.705 1.00 0.00 C ATOM 473 O THR A 31 -5.263 -5.586 -2.776 1.00 0.00 O ATOM 474 CB THR A 31 -7.521 -5.995 -0.671 1.00 0.00 C ATOM 475 OG1 THR A 31 -7.837 -6.403 0.650 1.00 0.00 O ATOM 476 CG2 THR A 31 -8.825 -5.795 -1.399 1.00 0.00 C ATOM 0 H THR A 31 -5.476 -6.758 0.404 1.00 0.00 H new ATOM 0 HA THR A 31 -7.115 -7.934 -1.517 1.00 0.00 H new ATOM 0 HB THR A 31 -6.968 -5.056 -0.676 1.00 0.00 H new ATOM 0 HG1 THR A 31 -7.068 -6.240 1.235 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.436 -5.072 -0.859 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.627 -5.423 -2.404 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.356 -6.745 -1.461 1.00 0.00 H new ATOM 484 N GLY A 32 -6.710 -6.972 -3.778 1.00 0.00 N ATOM 485 CA GLY A 32 -6.335 -6.525 -5.102 1.00 0.00 C ATOM 486 C GLY A 32 -5.165 -7.312 -5.658 1.00 0.00 C ATOM 487 O GLY A 32 -5.116 -7.608 -6.854 1.00 0.00 O ATOM 0 H GLY A 32 -7.431 -7.693 -3.755 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.189 -6.623 -5.773 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.076 -5.467 -5.067 1.00 0.00 H new ATOM 491 N ARG A 33 -4.225 -7.663 -4.789 1.00 0.00 N ATOM 492 CA ARG A 33 -3.054 -8.430 -5.189 1.00 0.00 C ATOM 493 C ARG A 33 -3.388 -9.910 -5.280 1.00 0.00 C ATOM 494 O ARG A 33 -4.077 -10.453 -4.416 1.00 0.00 O ATOM 495 CB ARG A 33 -1.912 -8.225 -4.195 1.00 0.00 C ATOM 496 CG ARG A 33 -1.313 -6.825 -4.223 1.00 0.00 C ATOM 497 CD ARG A 33 -0.687 -6.478 -5.571 1.00 0.00 C ATOM 498 NE ARG A 33 0.325 -7.450 -5.999 1.00 0.00 N ATOM 499 CZ ARG A 33 1.111 -7.281 -7.064 1.00 0.00 C ATOM 500 NH1 ARG A 33 1.056 -6.156 -7.767 1.00 0.00 N ATOM 501 NH2 ARG A 33 1.955 -8.239 -7.418 1.00 0.00 N ATOM 0 H ARG A 33 -4.252 -7.426 -3.797 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.740 -8.075 -6.171 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.277 -8.433 -3.189 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.126 -8.950 -4.405 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.090 -6.097 -3.990 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.556 -6.743 -3.444 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.471 -6.422 -6.326 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.231 -5.490 -5.510 1.00 0.00 H new ATOM 0 HE ARG A 33 0.434 -8.304 -5.451 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.410 -5.415 -7.494 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.659 -6.033 -8.580 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.002 -9.102 -6.877 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.557 -8.113 -8.232 1.00 0.00 H new ATOM 515 N SER A 34 -2.899 -10.553 -6.323 1.00 0.00 N ATOM 516 CA SER A 34 -3.151 -11.970 -6.525 1.00 0.00 C ATOM 517 C SER A 34 -2.174 -12.818 -5.714 1.00 0.00 C ATOM 518 O SER A 34 -2.461 -13.964 -5.375 1.00 0.00 O ATOM 519 CB SER A 34 -3.037 -12.311 -8.016 1.00 0.00 C ATOM 520 OG SER A 34 -3.846 -11.438 -8.795 1.00 0.00 O ATOM 0 H SER A 34 -2.324 -10.118 -7.045 1.00 0.00 H new ATOM 0 HA SER A 34 -4.161 -12.194 -6.181 1.00 0.00 H new ATOM 0 HB2 SER A 34 -1.997 -12.232 -8.334 1.00 0.00 H new ATOM 0 HB3 SER A 34 -3.343 -13.344 -8.182 1.00 0.00 H new ATOM 0 HG SER A 34 -3.759 -11.670 -9.743 1.00 0.00 H new ATOM 526 N ASP A 35 -1.006 -12.250 -5.429 1.00 0.00 N ATOM 527 CA ASP A 35 0.040 -12.951 -4.695 1.00 0.00 C ATOM 528 C ASP A 35 -0.157 -12.908 -3.194 1.00 0.00 C ATOM 529 O ASP A 35 0.669 -13.426 -2.438 1.00 0.00 O ATOM 530 CB ASP A 35 1.406 -12.364 -5.030 1.00 0.00 C ATOM 531 CG ASP A 35 1.395 -11.384 -6.182 1.00 0.00 C ATOM 532 OD1 ASP A 35 0.781 -10.305 -6.037 1.00 0.00 O ATOM 533 OD2 ASP A 35 2.005 -11.686 -7.224 1.00 0.00 O ATOM 0 H ASP A 35 -0.760 -11.298 -5.699 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.017 -13.994 -5.007 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.800 -11.863 -4.146 1.00 0.00 H new ATOM 0 HB3 ASP A 35 2.091 -13.178 -5.267 1.00 0.00 H new ATOM 538 N GLY A 36 -1.224 -12.281 -2.762 1.00 0.00 N ATOM 539 CA GLY A 36 -1.478 -12.171 -1.345 1.00 0.00 C ATOM 540 C GLY A 36 -0.410 -11.346 -0.657 1.00 0.00 C ATOM 541 O GLY A 36 -0.139 -11.525 0.528 1.00 0.00 O ATOM 0 H GLY A 36 -1.923 -11.844 -3.362 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.454 -11.714 -1.183 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.514 -13.166 -0.901 1.00 0.00 H new ATOM 545 N PHE A 37 0.207 -10.443 -1.414 1.00 0.00 N ATOM 546 CA PHE A 37 1.257 -9.588 -0.881 1.00 0.00 C ATOM 547 C PHE A 37 0.665 -8.377 -0.177 1.00 0.00 C ATOM 548 O PHE A 37 -0.272 -7.753 -0.677 1.00 0.00 O ATOM 549 CB PHE A 37 2.203 -9.110 -1.988 1.00 0.00 C ATOM 550 CG PHE A 37 3.477 -9.905 -2.098 1.00 0.00 C ATOM 551 CD1 PHE A 37 3.454 -11.253 -2.424 1.00 0.00 C ATOM 552 CD2 PHE A 37 4.704 -9.300 -1.875 1.00 0.00 C ATOM 553 CE1 PHE A 37 4.626 -11.976 -2.524 1.00 0.00 C ATOM 554 CE2 PHE A 37 5.879 -10.021 -1.974 1.00 0.00 C ATOM 555 CZ PHE A 37 5.840 -11.359 -2.300 1.00 0.00 C ATOM 0 H PHE A 37 -0.004 -10.286 -2.400 1.00 0.00 H new ATOM 0 HA PHE A 37 1.822 -10.184 -0.165 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.678 -9.153 -2.942 1.00 0.00 H new ATOM 0 HB3 PHE A 37 2.455 -8.065 -1.809 1.00 0.00 H new ATOM 0 HD1 PHE A 37 2.508 -11.743 -2.602 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.742 -8.251 -1.620 1.00 0.00 H new ATOM 0 HE1 PHE A 37 4.593 -13.025 -2.778 1.00 0.00 H new ATOM 0 HE2 PHE A 37 6.827 -9.536 -1.796 1.00 0.00 H new ATOM 0 HZ PHE A 37 6.757 -11.924 -2.380 1.00 0.00 H new ATOM 565 N LEU A 38 1.230 -8.043 0.973 1.00 0.00 N ATOM 566 CA LEU A 38 0.772 -6.898 1.744 1.00 0.00 C ATOM 567 C LEU A 38 1.325 -5.609 1.154 1.00 0.00 C ATOM 568 O LEU A 38 2.543 -5.446 1.030 1.00 0.00 O ATOM 569 CB LEU A 38 1.204 -7.033 3.198 1.00 0.00 C ATOM 570 CG LEU A 38 0.634 -8.246 3.934 1.00 0.00 C ATOM 571 CD1 LEU A 38 1.173 -8.315 5.351 1.00 0.00 C ATOM 572 CD2 LEU A 38 -0.887 -8.207 3.947 1.00 0.00 C ATOM 0 H LEU A 38 2.009 -8.550 1.394 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.317 -6.865 1.702 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.292 -7.084 3.234 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.909 -6.131 3.734 1.00 0.00 H new ATOM 0 HG LEU A 38 0.949 -9.142 3.400 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.755 -9.185 5.857 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.259 -8.398 5.323 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.892 -7.411 5.892 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -1.269 -9.080 4.476 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.223 -7.301 4.451 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.260 -8.212 2.923 1.00 0.00 H new ATOM 584 N TRP A 39 0.437 -4.701 0.785 1.00 0.00 N ATOM 585 CA TRP A 39 0.853 -3.439 0.200 1.00 0.00 C ATOM 586 C TRP A 39 0.145 -2.265 0.865 1.00 0.00 C ATOM 587 O TRP A 39 -0.759 -2.444 1.684 1.00 0.00 O ATOM 588 CB TRP A 39 0.587 -3.431 -1.314 1.00 0.00 C ATOM 589 CG TRP A 39 -0.863 -3.545 -1.689 1.00 0.00 C ATOM 590 CD1 TRP A 39 -1.599 -4.691 -1.799 1.00 0.00 C ATOM 591 CD2 TRP A 39 -1.762 -2.465 -1.989 1.00 0.00 C ATOM 592 NE1 TRP A 39 -2.883 -4.392 -2.169 1.00 0.00 N ATOM 593 CE2 TRP A 39 -3.011 -3.035 -2.285 1.00 0.00 C ATOM 594 CE3 TRP A 39 -1.632 -1.075 -2.043 1.00 0.00 C ATOM 595 CZ2 TRP A 39 -4.115 -2.262 -2.625 1.00 0.00 C ATOM 596 CZ3 TRP A 39 -2.735 -0.313 -2.378 1.00 0.00 C ATOM 597 CH2 TRP A 39 -3.959 -0.910 -2.665 1.00 0.00 C ATOM 0 H TRP A 39 -0.572 -4.814 0.880 1.00 0.00 H new ATOM 0 HA TRP A 39 1.924 -3.331 0.369 1.00 0.00 H new ATOM 0 HB2 TRP A 39 0.988 -2.509 -1.736 1.00 0.00 H new ATOM 0 HB3 TRP A 39 1.134 -4.255 -1.771 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.223 -5.687 -1.620 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -3.625 -5.072 -2.332 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -0.685 -0.604 -1.826 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -5.067 -2.720 -2.850 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -2.646 0.763 -2.418 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -4.803 -0.288 -2.925 1.00 0.00 H new ATOM 608 N CYS A 40 0.572 -1.069 0.499 1.00 0.00 N ATOM 609 CA CYS A 40 0.010 0.162 1.023 1.00 0.00 C ATOM 610 C CYS A 40 0.227 1.259 -0.010 1.00 0.00 C ATOM 611 O CYS A 40 0.968 1.058 -0.973 1.00 0.00 O ATOM 612 CB CYS A 40 0.709 0.545 2.324 1.00 0.00 C ATOM 613 SG CYS A 40 2.422 1.126 2.088 1.00 0.00 S ATOM 0 H CYS A 40 1.324 -0.925 -0.175 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.053 0.029 1.224 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.134 1.327 2.819 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.715 -0.317 2.991 1.00 0.00 H new ATOM 618 N SER A 41 -0.380 2.414 0.188 1.00 0.00 N ATOM 619 CA SER A 41 -0.188 3.515 -0.739 1.00 0.00 C ATOM 620 C SER A 41 0.586 4.637 -0.050 1.00 0.00 C ATOM 621 O SER A 41 0.466 4.821 1.164 1.00 0.00 O ATOM 622 CB SER A 41 -1.530 4.029 -1.274 1.00 0.00 C ATOM 623 OG SER A 41 -2.389 4.427 -0.223 1.00 0.00 O ATOM 0 H SER A 41 -1.002 2.614 0.971 1.00 0.00 H new ATOM 0 HA SER A 41 0.388 3.156 -1.592 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.357 4.872 -1.943 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.011 3.248 -1.863 1.00 0.00 H new ATOM 0 HG SER A 41 -2.322 5.396 -0.095 1.00 0.00 H new ATOM 629 N THR A 42 1.381 5.379 -0.813 1.00 0.00 N ATOM 630 CA THR A 42 2.157 6.474 -0.251 1.00 0.00 C ATOM 631 C THR A 42 1.253 7.683 -0.046 1.00 0.00 C ATOM 632 O THR A 42 1.485 8.522 0.826 1.00 0.00 O ATOM 633 CB THR A 42 3.317 6.825 -1.188 1.00 0.00 C ATOM 634 OG1 THR A 42 4.092 5.675 -1.485 1.00 0.00 O ATOM 635 CG2 THR A 42 4.252 7.871 -0.625 1.00 0.00 C ATOM 0 H THR A 42 1.504 5.242 -1.816 1.00 0.00 H new ATOM 0 HA THR A 42 2.569 6.173 0.712 1.00 0.00 H new ATOM 0 HB THR A 42 2.845 7.228 -2.084 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.826 5.921 -2.086 1.00 0.00 H new ATOM 0 HG21 THR A 42 5.049 8.070 -1.341 1.00 0.00 H new ATOM 0 HG22 THR A 42 3.698 8.790 -0.434 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.685 7.508 0.307 1.00 0.00 H new ATOM 643 N THR A 43 0.217 7.756 -0.864 1.00 0.00 N ATOM 644 CA THR A 43 -0.734 8.842 -0.797 1.00 0.00 C ATOM 645 C THR A 43 -2.008 8.395 -0.090 1.00 0.00 C ATOM 646 O THR A 43 -2.211 7.203 0.155 1.00 0.00 O ATOM 647 CB THR A 43 -1.040 9.326 -2.211 1.00 0.00 C ATOM 648 OG1 THR A 43 -1.589 8.276 -2.991 1.00 0.00 O ATOM 649 CG2 THR A 43 0.186 9.833 -2.940 1.00 0.00 C ATOM 0 H THR A 43 0.016 7.066 -1.588 1.00 0.00 H new ATOM 0 HA THR A 43 -0.307 9.663 -0.222 1.00 0.00 H new ATOM 0 HB THR A 43 -1.748 10.146 -2.092 1.00 0.00 H new ATOM 0 HG1 THR A 43 -0.940 8.000 -3.671 1.00 0.00 H new ATOM 0 HG21 THR A 43 -0.096 10.163 -3.940 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.617 10.670 -2.390 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.921 9.032 -3.016 1.00 0.00 H new ATOM 657 N TYR A 44 -2.860 9.356 0.247 1.00 0.00 N ATOM 658 CA TYR A 44 -4.104 9.075 0.930 1.00 0.00 C ATOM 659 C TYR A 44 -5.134 8.439 -0.003 1.00 0.00 C ATOM 660 O TYR A 44 -5.949 7.623 0.424 1.00 0.00 O ATOM 661 CB TYR A 44 -4.657 10.370 1.536 1.00 0.00 C ATOM 662 CG TYR A 44 -4.468 11.609 0.672 1.00 0.00 C ATOM 663 CD1 TYR A 44 -5.100 11.736 -0.561 1.00 0.00 C ATOM 664 CD2 TYR A 44 -3.647 12.647 1.093 1.00 0.00 C ATOM 665 CE1 TYR A 44 -4.913 12.856 -1.346 1.00 0.00 C ATOM 666 CE2 TYR A 44 -3.461 13.772 0.311 1.00 0.00 C ATOM 667 CZ TYR A 44 -4.094 13.868 -0.905 1.00 0.00 C ATOM 668 OH TYR A 44 -3.901 14.981 -1.689 1.00 0.00 O ATOM 0 H TYR A 44 -2.704 10.345 0.053 1.00 0.00 H new ATOM 0 HA TYR A 44 -3.902 8.356 1.724 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -5.721 10.238 1.730 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -4.176 10.539 2.499 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -5.748 10.945 -0.910 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -3.146 12.574 2.047 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -5.408 12.937 -2.302 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -2.821 14.572 0.654 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.296 15.602 -1.232 1.00 0.00 H new ATOM 678 N ASN A 45 -5.097 8.821 -1.272 1.00 0.00 N ATOM 679 CA ASN A 45 -6.032 8.297 -2.257 1.00 0.00 C ATOM 680 C ASN A 45 -5.284 7.452 -3.279 1.00 0.00 C ATOM 681 O ASN A 45 -4.585 7.983 -4.137 1.00 0.00 O ATOM 682 CB ASN A 45 -6.752 9.460 -2.952 1.00 0.00 C ATOM 683 CG ASN A 45 -7.966 9.080 -3.743 1.00 0.00 C ATOM 684 OD1 ASN A 45 -8.090 7.837 -4.131 1.00 0.00 O flip ATOM 685 ND2 ASN A 45 -8.788 9.936 -4.057 1.00 0.00 N flip ATOM 0 H ASN A 45 -4.427 9.494 -1.644 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.772 7.670 -1.759 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.045 10.188 -2.196 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.046 9.957 -3.617 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -8.668 10.898 -3.741 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.591 9.685 -4.634 1.00 0.00 H new ATOM 692 N PHE A 46 -5.429 6.137 -3.183 1.00 0.00 N ATOM 693 CA PHE A 46 -4.754 5.224 -4.098 1.00 0.00 C ATOM 694 C PHE A 46 -5.368 5.269 -5.499 1.00 0.00 C ATOM 695 O PHE A 46 -4.663 5.160 -6.497 1.00 0.00 O ATOM 696 CB PHE A 46 -4.816 3.791 -3.555 1.00 0.00 C ATOM 697 CG PHE A 46 -4.182 2.774 -4.475 1.00 0.00 C ATOM 698 CD1 PHE A 46 -2.868 2.929 -4.904 1.00 0.00 C ATOM 699 CD2 PHE A 46 -4.898 1.674 -4.926 1.00 0.00 C ATOM 700 CE1 PHE A 46 -2.290 2.009 -5.753 1.00 0.00 C ATOM 701 CE2 PHE A 46 -4.320 0.752 -5.778 1.00 0.00 C ATOM 702 CZ PHE A 46 -3.015 0.923 -6.193 1.00 0.00 C ATOM 0 H PHE A 46 -6.008 5.678 -2.480 1.00 0.00 H new ATOM 0 HA PHE A 46 -3.715 5.544 -4.174 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -4.317 3.755 -2.587 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -5.858 3.519 -3.387 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -2.294 3.780 -4.568 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -5.921 1.537 -4.607 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -1.267 2.140 -6.074 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.889 -0.101 -6.118 1.00 0.00 H new ATOM 0 HZ PHE A 46 -2.562 0.206 -6.862 1.00 0.00 H new ATOM 712 N GLU A 47 -6.685 5.398 -5.562 1.00 0.00 N ATOM 713 CA GLU A 47 -7.397 5.416 -6.837 1.00 0.00 C ATOM 714 C GLU A 47 -7.047 6.645 -7.681 1.00 0.00 C ATOM 715 O GLU A 47 -6.966 6.558 -8.905 1.00 0.00 O ATOM 716 CB GLU A 47 -8.907 5.366 -6.578 1.00 0.00 C ATOM 717 CG GLU A 47 -9.694 4.587 -7.618 1.00 0.00 C ATOM 718 CD GLU A 47 -11.160 4.488 -7.268 1.00 0.00 C ATOM 719 OE1 GLU A 47 -11.570 5.102 -6.264 1.00 0.00 O ATOM 720 OE2 GLU A 47 -11.901 3.808 -7.999 1.00 0.00 O ATOM 0 H GLU A 47 -7.286 5.492 -4.744 1.00 0.00 H new ATOM 0 HA GLU A 47 -7.086 4.539 -7.405 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.081 4.920 -5.599 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -9.291 6.385 -6.537 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -9.586 5.070 -8.589 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.276 3.585 -7.712 1.00 0.00 H new ATOM 727 N LYS A 48 -6.872 7.791 -7.036 1.00 0.00 N ATOM 728 CA LYS A 48 -6.568 9.024 -7.755 1.00 0.00 C ATOM 729 C LYS A 48 -5.072 9.194 -8.029 1.00 0.00 C ATOM 730 O LYS A 48 -4.682 9.587 -9.130 1.00 0.00 O ATOM 731 CB LYS A 48 -7.134 10.237 -6.989 1.00 0.00 C ATOM 732 CG LYS A 48 -6.481 11.586 -7.306 1.00 0.00 C ATOM 733 CD LYS A 48 -7.214 12.726 -6.611 1.00 0.00 C ATOM 734 CE LYS A 48 -7.216 12.561 -5.094 1.00 0.00 C ATOM 735 NZ LYS A 48 -8.222 13.434 -4.433 1.00 0.00 N ATOM 0 H LYS A 48 -6.934 7.894 -6.023 1.00 0.00 H new ATOM 0 HA LYS A 48 -7.052 8.961 -8.730 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -8.201 10.312 -7.201 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -7.034 10.048 -5.920 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -5.438 11.573 -6.988 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -6.484 11.751 -8.383 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -6.743 13.673 -6.872 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -8.241 12.771 -6.973 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -7.421 11.520 -4.844 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -6.225 12.793 -4.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -8.186 13.287 -3.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -8.013 14.430 -4.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -9.172 13.196 -4.784 1.00 0.00 H new ATOM 749 N ASP A 49 -4.235 8.915 -7.038 1.00 0.00 N ATOM 750 CA ASP A 49 -2.794 9.060 -7.207 1.00 0.00 C ATOM 751 C ASP A 49 -2.198 7.838 -7.890 1.00 0.00 C ATOM 752 O ASP A 49 -1.576 7.956 -8.942 1.00 0.00 O ATOM 753 CB ASP A 49 -2.113 9.307 -5.861 1.00 0.00 C ATOM 754 CG ASP A 49 -2.487 10.650 -5.271 1.00 0.00 C ATOM 755 OD1 ASP A 49 -2.151 11.679 -5.883 1.00 0.00 O ATOM 756 OD2 ASP A 49 -3.114 10.675 -4.197 1.00 0.00 O ATOM 0 H ASP A 49 -4.525 8.590 -6.116 1.00 0.00 H new ATOM 0 HA ASP A 49 -2.618 9.925 -7.846 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -2.390 8.516 -5.164 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -1.032 9.256 -5.988 1.00 0.00 H new ATOM 761 N GLY A 50 -2.405 6.663 -7.308 1.00 0.00 N ATOM 762 CA GLY A 50 -1.892 5.444 -7.908 1.00 0.00 C ATOM 763 C GLY A 50 -0.548 4.999 -7.353 1.00 0.00 C ATOM 764 O GLY A 50 0.009 4.004 -7.814 1.00 0.00 O ATOM 0 H GLY A 50 -2.916 6.531 -6.435 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -2.618 4.645 -7.759 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -1.798 5.592 -8.984 1.00 0.00 H new ATOM 768 N LYS A 51 -0.027 5.725 -6.371 1.00 0.00 N ATOM 769 CA LYS A 51 1.258 5.381 -5.767 1.00 0.00 C ATOM 770 C LYS A 51 1.102 4.308 -4.698 1.00 0.00 C ATOM 771 O LYS A 51 0.394 4.504 -3.711 1.00 0.00 O ATOM 772 CB LYS A 51 1.909 6.621 -5.190 1.00 0.00 C ATOM 773 CG LYS A 51 2.589 7.453 -6.246 1.00 0.00 C ATOM 774 CD LYS A 51 2.786 8.870 -5.774 1.00 0.00 C ATOM 775 CE LYS A 51 3.776 9.620 -6.653 1.00 0.00 C ATOM 776 NZ LYS A 51 3.468 9.467 -8.102 1.00 0.00 N ATOM 0 H LYS A 51 -0.472 6.554 -5.976 1.00 0.00 H new ATOM 0 HA LYS A 51 1.901 4.974 -6.547 1.00 0.00 H new ATOM 0 HB2 LYS A 51 1.154 7.224 -4.686 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.639 6.328 -4.435 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.554 7.012 -6.496 1.00 0.00 H new ATOM 0 HG3 LYS A 51 1.991 7.449 -7.157 1.00 0.00 H new ATOM 0 HD2 LYS A 51 1.829 9.391 -5.776 1.00 0.00 H new ATOM 0 HD3 LYS A 51 3.144 8.865 -4.744 1.00 0.00 H new ATOM 0 HE2 LYS A 51 3.764 10.678 -6.390 1.00 0.00 H new ATOM 0 HE3 LYS A 51 4.784 9.254 -6.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 4.019 10.159 -8.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 3.716 8.505 -8.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 2.453 9.630 -8.260 1.00 0.00 H new ATOM 790 N TYR A 52 1.763 3.175 -4.899 1.00 0.00 N ATOM 791 CA TYR A 52 1.697 2.072 -3.960 1.00 0.00 C ATOM 792 C TYR A 52 3.042 1.378 -3.875 1.00 0.00 C ATOM 793 O TYR A 52 3.926 1.605 -4.702 1.00 0.00 O ATOM 794 CB TYR A 52 0.641 1.056 -4.409 1.00 0.00 C ATOM 795 CG TYR A 52 1.066 0.238 -5.615 1.00 0.00 C ATOM 796 CD1 TYR A 52 0.852 0.704 -6.904 1.00 0.00 C ATOM 797 CD2 TYR A 52 1.707 -0.989 -5.460 1.00 0.00 C ATOM 798 CE1 TYR A 52 1.259 -0.027 -8.003 1.00 0.00 C ATOM 799 CE2 TYR A 52 2.119 -1.723 -6.555 1.00 0.00 C ATOM 800 CZ TYR A 52 1.892 -1.239 -7.824 1.00 0.00 C ATOM 801 OH TYR A 52 2.303 -1.967 -8.917 1.00 0.00 O ATOM 0 H TYR A 52 2.354 2.999 -5.712 1.00 0.00 H new ATOM 0 HA TYR A 52 1.427 2.470 -2.982 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.421 0.382 -3.581 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.283 1.584 -4.645 1.00 0.00 H new ATOM 0 HD1 TYR A 52 0.359 1.654 -7.051 1.00 0.00 H new ATOM 0 HD2 TYR A 52 1.885 -1.373 -4.466 1.00 0.00 H new ATOM 0 HE1 TYR A 52 1.082 0.350 -9.000 1.00 0.00 H new ATOM 0 HE2 TYR A 52 2.617 -2.672 -6.417 1.00 0.00 H new ATOM 0 HH TYR A 52 2.732 -2.795 -8.616 1.00 0.00 H new ATOM 811 N GLY A 53 3.173 0.508 -2.897 1.00 0.00 N ATOM 812 CA GLY A 53 4.387 -0.238 -2.734 1.00 0.00 C ATOM 813 C GLY A 53 4.199 -1.392 -1.789 1.00 0.00 C ATOM 814 O GLY A 53 3.218 -1.440 -1.045 1.00 0.00 O ATOM 0 H GLY A 53 2.450 0.305 -2.207 1.00 0.00 H new ATOM 0 HA2 GLY A 53 4.720 -0.610 -3.703 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.171 0.418 -2.358 1.00 0.00 H new ATOM 818 N PHE A 54 5.122 -2.331 -1.832 1.00 0.00 N ATOM 819 CA PHE A 54 5.044 -3.508 -0.989 1.00 0.00 C ATOM 820 C PHE A 54 5.735 -3.269 0.339 1.00 0.00 C ATOM 821 O PHE A 54 6.924 -2.966 0.388 1.00 0.00 O ATOM 822 CB PHE A 54 5.658 -4.709 -1.703 1.00 0.00 C ATOM 823 CG PHE A 54 4.957 -5.071 -2.986 1.00 0.00 C ATOM 824 CD1 PHE A 54 3.639 -4.692 -3.206 1.00 0.00 C ATOM 825 CD2 PHE A 54 5.612 -5.792 -3.968 1.00 0.00 C ATOM 826 CE1 PHE A 54 2.995 -5.022 -4.380 1.00 0.00 C ATOM 827 CE2 PHE A 54 4.971 -6.123 -5.146 1.00 0.00 C ATOM 828 CZ PHE A 54 3.662 -5.738 -5.352 1.00 0.00 C ATOM 0 H PHE A 54 5.938 -2.302 -2.444 1.00 0.00 H new ATOM 0 HA PHE A 54 3.993 -3.718 -0.789 1.00 0.00 H new ATOM 0 HB2 PHE A 54 6.705 -4.497 -1.918 1.00 0.00 H new ATOM 0 HB3 PHE A 54 5.638 -5.569 -1.033 1.00 0.00 H new ATOM 0 HD1 PHE A 54 3.112 -4.132 -2.448 1.00 0.00 H new ATOM 0 HD2 PHE A 54 6.636 -6.099 -3.812 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.970 -4.720 -4.538 1.00 0.00 H new ATOM 0 HE2 PHE A 54 5.495 -6.683 -5.906 1.00 0.00 H new ATOM 0 HZ PHE A 54 3.161 -5.997 -6.273 1.00 0.00 H new ATOM 838 N CYS A 55 4.984 -3.405 1.410 1.00 0.00 N ATOM 839 CA CYS A 55 5.523 -3.211 2.740 1.00 0.00 C ATOM 840 C CYS A 55 5.937 -4.546 3.337 1.00 0.00 C ATOM 841 O CYS A 55 5.127 -5.467 3.428 1.00 0.00 O ATOM 842 CB CYS A 55 4.496 -2.517 3.632 1.00 0.00 C ATOM 843 SG CYS A 55 2.769 -2.791 3.119 1.00 0.00 S ATOM 0 H CYS A 55 3.994 -3.650 1.386 1.00 0.00 H new ATOM 0 HA CYS A 55 6.405 -2.574 2.673 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.621 -2.869 4.656 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.698 -1.446 3.637 1.00 0.00 H new