USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=15 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 : amide:sc= -3.22! K(o=-3.2!,f=-0.87) 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 -67:sc= 0.0389 USER MOD Set 2.2: A 29 THR OG1 : rot 133:sc= 1.07 USER MOD Set 2.3: A 31 THR OG1 : rot 73:sc= 1.13 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.138 K(o=0.14,f=-4.8!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 173:sc= 0.765 (180deg=0.707) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.0076) USER MOD Single : A 23 LYS NZ :NH3+ -141:sc= 0 (180deg=-0.887) USER MOD Single : A 26 ASN : amide:sc= -0.103 K(o=-0.1,f=-1.1) 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 -108:sc= 0.0234 USER MOD Single : A 42 THR OG1 : rot -170:sc=-0.00381 USER MOD Single : A 43 THR OG1 : rot 118:sc= -0.226 USER MOD Single : A 44 TYR OH : rot 22:sc= 1.26 USER MOD Single : A 51 LYS NZ :NH3+ -156:sc= 1.28 (180deg=0.698) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 60 N VAL A 4 8.087 0.150 2.811 1.00 0.00 N ATOM 61 CA VAL A 4 7.887 0.093 1.370 1.00 0.00 C ATOM 62 C VAL A 4 9.163 -0.379 0.686 1.00 0.00 C ATOM 63 O VAL A 4 10.252 0.128 0.967 1.00 0.00 O ATOM 64 CB VAL A 4 7.450 1.454 0.756 1.00 0.00 C ATOM 65 CG1 VAL A 4 7.035 1.252 -0.692 1.00 0.00 C ATOM 66 CG2 VAL A 4 6.308 2.102 1.539 1.00 0.00 C ATOM 0 HA VAL A 4 7.075 -0.614 1.199 1.00 0.00 H new ATOM 0 HB VAL A 4 8.304 2.129 0.809 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.729 2.207 -1.120 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.876 0.853 -1.259 1.00 0.00 H new ATOM 0 HG13 VAL A 4 6.202 0.551 -0.737 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.038 3.049 1.072 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.444 1.438 1.538 1.00 0.00 H new ATOM 0 HG23 VAL A 4 6.627 2.281 2.566 1.00 0.00 H new ATOM 76 N LYS A 5 9.032 -1.358 -0.198 1.00 0.00 N ATOM 77 CA LYS A 5 10.189 -1.895 -0.900 1.00 0.00 C ATOM 78 C LYS A 5 9.980 -1.877 -2.412 1.00 0.00 C ATOM 79 O LYS A 5 10.652 -1.138 -3.131 1.00 0.00 O ATOM 80 CB LYS A 5 10.482 -3.334 -0.439 1.00 0.00 C ATOM 81 CG LYS A 5 11.965 -3.656 -0.234 1.00 0.00 C ATOM 82 CD LYS A 5 12.806 -3.389 -1.483 1.00 0.00 C ATOM 83 CE LYS A 5 13.513 -2.039 -1.424 1.00 0.00 C ATOM 84 NZ LYS A 5 14.071 -1.642 -2.746 1.00 0.00 N ATOM 0 H LYS A 5 8.143 -1.794 -0.445 1.00 0.00 H new ATOM 0 HA LYS A 5 11.041 -1.258 -0.660 1.00 0.00 H new ATOM 0 HB2 LYS A 5 9.953 -3.515 0.497 1.00 0.00 H new ATOM 0 HB3 LYS A 5 10.073 -4.026 -1.175 1.00 0.00 H new ATOM 0 HG2 LYS A 5 12.351 -3.060 0.593 1.00 0.00 H new ATOM 0 HG3 LYS A 5 12.069 -4.703 0.052 1.00 0.00 H new ATOM 0 HD2 LYS A 5 13.547 -4.180 -1.596 1.00 0.00 H new ATOM 0 HD3 LYS A 5 12.166 -3.424 -2.364 1.00 0.00 H new ATOM 0 HE2 LYS A 5 12.812 -1.277 -1.083 1.00 0.00 H new ATOM 0 HE3 LYS A 5 14.317 -2.083 -0.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 14.543 -0.719 -2.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 14.760 -2.355 -3.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 13.301 -1.574 -3.442 1.00 0.00 H new ATOM 98 N TYR A 6 9.073 -2.719 -2.895 1.00 0.00 N ATOM 99 CA TYR A 6 8.812 -2.821 -4.326 1.00 0.00 C ATOM 100 C TYR A 6 7.714 -1.865 -4.768 1.00 0.00 C ATOM 101 O TYR A 6 7.030 -1.269 -3.943 1.00 0.00 O ATOM 102 CB TYR A 6 8.460 -4.262 -4.704 1.00 0.00 C ATOM 103 CG TYR A 6 9.543 -5.256 -4.351 1.00 0.00 C ATOM 104 CD1 TYR A 6 9.662 -5.767 -3.063 1.00 0.00 C ATOM 105 CD2 TYR A 6 10.468 -5.662 -5.301 1.00 0.00 C ATOM 106 CE1 TYR A 6 10.664 -6.657 -2.740 1.00 0.00 C ATOM 107 CE2 TYR A 6 11.468 -6.550 -4.986 1.00 0.00 C ATOM 108 CZ TYR A 6 11.567 -7.042 -3.708 1.00 0.00 C ATOM 109 OH TYR A 6 12.577 -7.921 -3.397 1.00 0.00 O ATOM 0 H TYR A 6 8.507 -3.340 -2.317 1.00 0.00 H new ATOM 0 HA TYR A 6 9.724 -2.534 -4.850 1.00 0.00 H new ATOM 0 HB2 TYR A 6 7.537 -4.547 -4.200 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.266 -4.312 -5.775 1.00 0.00 H new ATOM 0 HD1 TYR A 6 8.958 -5.462 -2.303 1.00 0.00 H new ATOM 0 HD2 TYR A 6 10.401 -5.273 -6.306 1.00 0.00 H new ATOM 0 HE1 TYR A 6 10.741 -7.049 -1.737 1.00 0.00 H new ATOM 0 HE2 TYR A 6 12.174 -6.860 -5.742 1.00 0.00 H new ATOM 0 HH TYR A 6 13.123 -8.087 -4.194 1.00 0.00 H new ATOM 119 N GLY A 7 7.583 -1.709 -6.080 1.00 0.00 N ATOM 120 CA GLY A 7 6.599 -0.804 -6.650 1.00 0.00 C ATOM 121 C GLY A 7 7.279 0.423 -7.196 1.00 0.00 C ATOM 122 O GLY A 7 8.470 0.376 -7.515 1.00 0.00 O ATOM 0 H GLY A 7 8.150 -2.201 -6.770 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.048 -1.307 -7.444 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.873 -0.518 -5.889 1.00 0.00 H new ATOM 126 N ASN A 8 6.557 1.525 -7.305 1.00 0.00 N ATOM 127 CA ASN A 8 7.168 2.748 -7.829 1.00 0.00 C ATOM 128 C ASN A 8 7.651 3.656 -6.701 1.00 0.00 C ATOM 129 O ASN A 8 8.449 4.569 -6.923 1.00 0.00 O ATOM 130 CB ASN A 8 6.245 3.497 -8.812 1.00 0.00 C ATOM 131 CG ASN A 8 4.960 4.024 -8.191 1.00 0.00 C ATOM 132 OD1 ASN A 8 4.440 3.461 -7.226 1.00 0.00 O ATOM 133 ND2 ASN A 8 4.412 5.081 -8.780 1.00 0.00 N ATOM 0 H ASN A 8 5.573 1.606 -7.047 1.00 0.00 H new ATOM 0 HA ASN A 8 8.042 2.442 -8.403 1.00 0.00 H new ATOM 0 HB2 ASN A 8 6.796 4.333 -9.243 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.989 2.827 -9.633 1.00 0.00 H new ATOM 0 HD21 ASN A 8 3.528 5.456 -8.435 1.00 0.00 H new ATOM 0 HD22 ASN A 8 4.875 5.518 -9.577 1.00 0.00 H new ATOM 184 N TYR A 13 6.632 6.536 2.363 1.00 0.00 N ATOM 185 CA TYR A 13 6.254 5.618 3.426 1.00 0.00 C ATOM 186 C TYR A 13 4.773 5.294 3.313 1.00 0.00 C ATOM 187 O TYR A 13 4.042 5.974 2.591 1.00 0.00 O ATOM 188 CB TYR A 13 6.598 6.167 4.811 1.00 0.00 C ATOM 189 CG TYR A 13 7.034 7.613 4.829 1.00 0.00 C ATOM 190 CD1 TYR A 13 8.322 7.977 4.454 1.00 0.00 C ATOM 191 CD2 TYR A 13 6.159 8.609 5.223 1.00 0.00 C ATOM 192 CE1 TYR A 13 8.721 9.300 4.475 1.00 0.00 C ATOM 193 CE2 TYR A 13 6.547 9.935 5.247 1.00 0.00 C ATOM 194 CZ TYR A 13 7.830 10.275 4.872 1.00 0.00 C ATOM 195 OH TYR A 13 8.223 11.594 4.896 1.00 0.00 O ATOM 0 HA TYR A 13 6.831 4.701 3.307 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.727 6.057 5.457 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.393 5.557 5.241 1.00 0.00 H new ATOM 0 HD1 TYR A 13 9.021 7.215 4.142 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.154 8.345 5.517 1.00 0.00 H new ATOM 0 HE1 TYR A 13 9.725 9.569 4.182 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.850 10.700 5.557 1.00 0.00 H new ATOM 0 HH TYR A 13 7.476 12.152 5.198 1.00 0.00 H new ATOM 205 N CYS A 14 4.334 4.247 3.997 1.00 0.00 N ATOM 206 CA CYS A 14 2.940 3.831 3.935 1.00 0.00 C ATOM 207 C CYS A 14 2.000 4.861 4.545 1.00 0.00 C ATOM 208 O CYS A 14 2.299 5.462 5.580 1.00 0.00 O ATOM 209 CB CYS A 14 2.754 2.495 4.650 1.00 0.00 C ATOM 210 SG CYS A 14 3.612 1.093 3.867 1.00 0.00 S ATOM 0 H CYS A 14 4.921 3.671 4.600 1.00 0.00 H new ATOM 0 HA CYS A 14 2.688 3.730 2.879 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.108 2.594 5.676 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.689 2.270 4.701 1.00 0.00 H new ATOM 215 N LYS A 15 0.850 5.036 3.903 1.00 0.00 N ATOM 216 CA LYS A 15 -0.168 5.963 4.376 1.00 0.00 C ATOM 217 C LYS A 15 -1.164 5.208 5.240 1.00 0.00 C ATOM 218 O LYS A 15 -1.972 4.430 4.732 1.00 0.00 O ATOM 219 CB LYS A 15 -0.892 6.615 3.190 1.00 0.00 C ATOM 220 CG LYS A 15 -1.976 7.606 3.584 1.00 0.00 C ATOM 221 CD LYS A 15 -1.400 8.824 4.293 1.00 0.00 C ATOM 222 CE LYS A 15 -2.497 9.790 4.724 1.00 0.00 C ATOM 223 NZ LYS A 15 -3.456 9.145 5.664 1.00 0.00 N ATOM 0 H LYS A 15 0.600 4.542 3.046 1.00 0.00 H new ATOM 0 HA LYS A 15 0.307 6.749 4.963 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.157 7.127 2.568 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.338 5.832 2.577 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.517 7.926 2.693 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.698 7.114 4.236 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.832 8.503 5.167 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.703 9.336 3.630 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.049 10.661 5.201 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.033 10.149 3.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.118 9.859 6.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.987 8.404 5.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.933 8.721 6.457 1.00 0.00 H new ATOM 237 N PHE A 16 -1.086 5.413 6.541 1.00 0.00 N ATOM 238 CA PHE A 16 -1.973 4.729 7.471 1.00 0.00 C ATOM 239 C PHE A 16 -2.860 5.728 8.199 1.00 0.00 C ATOM 240 O PHE A 16 -2.379 6.494 9.035 1.00 0.00 O ATOM 241 CB PHE A 16 -1.152 3.924 8.485 1.00 0.00 C ATOM 242 CG PHE A 16 -0.401 2.754 7.902 1.00 0.00 C ATOM 243 CD1 PHE A 16 -0.698 2.262 6.642 1.00 0.00 C ATOM 244 CD2 PHE A 16 0.601 2.138 8.633 1.00 0.00 C ATOM 245 CE1 PHE A 16 -0.010 1.182 6.121 1.00 0.00 C ATOM 246 CE2 PHE A 16 1.293 1.057 8.121 1.00 0.00 C ATOM 247 CZ PHE A 16 0.991 0.573 6.860 1.00 0.00 C ATOM 0 H PHE A 16 -0.419 6.047 6.981 1.00 0.00 H new ATOM 0 HA PHE A 16 -2.609 4.049 6.904 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -0.438 4.593 8.966 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -1.821 3.557 9.264 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.478 2.728 6.058 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.845 2.508 9.618 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.253 0.812 5.136 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.071 0.589 8.706 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.530 -0.271 6.456 1.00 0.00 H new ATOM 257 N PRO A 17 -4.170 5.745 7.895 1.00 0.00 N ATOM 258 CA PRO A 17 -4.795 4.857 6.911 1.00 0.00 C ATOM 259 C PRO A 17 -4.848 5.444 5.502 1.00 0.00 C ATOM 260 O PRO A 17 -4.635 6.646 5.301 1.00 0.00 O ATOM 261 CB PRO A 17 -6.208 4.720 7.467 1.00 0.00 C ATOM 262 CG PRO A 17 -6.497 6.049 8.103 1.00 0.00 C ATOM 263 CD PRO A 17 -5.165 6.644 8.509 1.00 0.00 C ATOM 0 HA PRO A 17 -4.241 3.925 6.793 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.924 4.495 6.677 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.271 3.911 8.194 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.016 6.706 7.405 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.146 5.929 8.970 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.057 7.666 8.146 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -5.057 6.678 9.593 1.00 0.00 H new ATOM 271 N PHE A 18 -5.161 4.589 4.538 1.00 0.00 N ATOM 272 CA PHE A 18 -5.284 5.010 3.147 1.00 0.00 C ATOM 273 C PHE A 18 -6.619 4.534 2.584 1.00 0.00 C ATOM 274 O PHE A 18 -7.206 3.585 3.099 1.00 0.00 O ATOM 275 CB PHE A 18 -4.094 4.527 2.302 1.00 0.00 C ATOM 276 CG PHE A 18 -4.007 3.042 2.077 1.00 0.00 C ATOM 277 CD1 PHE A 18 -4.720 2.439 1.057 1.00 0.00 C ATOM 278 CD2 PHE A 18 -3.190 2.259 2.872 1.00 0.00 C ATOM 279 CE1 PHE A 18 -4.625 1.079 0.838 1.00 0.00 C ATOM 280 CE2 PHE A 18 -3.094 0.898 2.664 1.00 0.00 C ATOM 281 CZ PHE A 18 -3.809 0.302 1.640 1.00 0.00 C ATOM 0 H PHE A 18 -5.335 3.596 4.693 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.264 6.099 3.105 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.139 5.020 1.331 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.174 4.856 2.784 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.358 3.038 0.425 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.620 2.718 3.666 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.189 0.621 0.039 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.461 0.298 3.301 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.730 -0.761 1.468 1.00 0.00 H new ATOM 291 N LEU A 19 -7.113 5.222 1.563 1.00 0.00 N ATOM 292 CA LEU A 19 -8.410 4.901 0.968 1.00 0.00 C ATOM 293 C LEU A 19 -8.295 3.954 -0.228 1.00 0.00 C ATOM 294 O LEU A 19 -7.667 4.284 -1.235 1.00 0.00 O ATOM 295 CB LEU A 19 -9.096 6.198 0.524 1.00 0.00 C ATOM 296 CG LEU A 19 -10.545 6.045 0.067 1.00 0.00 C ATOM 297 CD1 LEU A 19 -11.450 5.765 1.256 1.00 0.00 C ATOM 298 CD2 LEU A 19 -11.007 7.287 -0.681 1.00 0.00 C ATOM 0 H LEU A 19 -6.635 6.010 1.126 1.00 0.00 H new ATOM 0 HA LEU A 19 -8.999 4.390 1.729 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -9.066 6.907 1.351 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.519 6.634 -0.291 1.00 0.00 H new ATOM 0 HG LEU A 19 -10.603 5.197 -0.616 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -12.479 5.659 0.913 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -11.134 4.844 1.745 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -11.387 6.592 1.964 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -12.042 7.157 -0.998 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -10.934 8.155 -0.025 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -10.376 7.440 -1.557 1.00 0.00 H new ATOM 310 N PHE A 20 -8.936 2.792 -0.116 1.00 0.00 N ATOM 311 CA PHE A 20 -8.952 1.800 -1.187 1.00 0.00 C ATOM 312 C PHE A 20 -10.387 1.359 -1.447 1.00 0.00 C ATOM 313 O PHE A 20 -10.952 0.614 -0.645 1.00 0.00 O ATOM 314 CB PHE A 20 -8.156 0.569 -0.793 1.00 0.00 C ATOM 315 CG PHE A 20 -7.894 -0.376 -1.921 1.00 0.00 C ATOM 316 CD1 PHE A 20 -7.265 0.035 -3.083 1.00 0.00 C ATOM 317 CD2 PHE A 20 -8.280 -1.697 -1.800 1.00 0.00 C ATOM 318 CE1 PHE A 20 -7.026 -0.867 -4.102 1.00 0.00 C ATOM 319 CE2 PHE A 20 -8.047 -2.600 -2.812 1.00 0.00 C ATOM 320 CZ PHE A 20 -7.416 -2.186 -3.965 1.00 0.00 C ATOM 0 H PHE A 20 -9.456 2.513 0.716 1.00 0.00 H new ATOM 0 HA PHE A 20 -8.513 2.255 -2.075 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -7.203 0.886 -0.370 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -8.693 0.039 -0.006 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -6.960 1.065 -3.194 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -8.772 -2.026 -0.897 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -6.534 -0.541 -5.006 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -8.357 -3.629 -2.703 1.00 0.00 H new ATOM 0 HZ PHE A 20 -7.226 -2.891 -4.761 1.00 0.00 H new ATOM 330 N ASN A 21 -10.971 1.814 -2.549 1.00 0.00 N ATOM 331 CA ASN A 21 -12.354 1.460 -2.906 1.00 0.00 C ATOM 332 C ASN A 21 -13.345 1.838 -1.804 1.00 0.00 C ATOM 333 O ASN A 21 -14.423 1.254 -1.704 1.00 0.00 O ATOM 334 CB ASN A 21 -12.479 -0.038 -3.210 1.00 0.00 C ATOM 335 CG ASN A 21 -11.730 -0.441 -4.462 1.00 0.00 C ATOM 336 OD1 ASN A 21 -11.977 0.094 -5.543 1.00 0.00 O ATOM 337 ND2 ASN A 21 -10.812 -1.385 -4.328 1.00 0.00 N ATOM 0 H ASN A 21 -10.512 2.432 -3.218 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.600 2.032 -3.801 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -12.099 -0.610 -2.363 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -13.532 -0.296 -3.322 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -10.277 -1.695 -5.139 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -10.639 -1.802 -3.413 1.00 0.00 H new ATOM 344 N GLY A 22 -12.983 2.816 -0.984 1.00 0.00 N ATOM 345 CA GLY A 22 -13.861 3.245 0.087 1.00 0.00 C ATOM 346 C GLY A 22 -13.504 2.652 1.436 1.00 0.00 C ATOM 347 O GLY A 22 -14.134 2.967 2.443 1.00 0.00 O ATOM 0 H GLY A 22 -12.098 3.320 -1.041 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -13.831 4.332 0.157 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -14.886 2.970 -0.162 1.00 0.00 H new ATOM 351 N LYS A 23 -12.494 1.802 1.470 1.00 0.00 N ATOM 352 CA LYS A 23 -12.072 1.193 2.726 1.00 0.00 C ATOM 353 C LYS A 23 -10.722 1.759 3.153 1.00 0.00 C ATOM 354 O LYS A 23 -9.793 1.828 2.353 1.00 0.00 O ATOM 355 CB LYS A 23 -11.989 -0.333 2.604 1.00 0.00 C ATOM 356 CG LYS A 23 -11.807 -1.037 3.947 1.00 0.00 C ATOM 357 CD LYS A 23 -11.565 -2.530 3.791 1.00 0.00 C ATOM 358 CE LYS A 23 -11.456 -3.206 5.152 1.00 0.00 C ATOM 359 NZ LYS A 23 -10.880 -4.581 5.059 1.00 0.00 N ATOM 0 H LYS A 23 -11.953 1.517 0.653 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.818 1.430 3.484 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -12.897 -0.702 2.128 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.157 -0.594 1.949 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -10.967 -0.589 4.478 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.694 -0.878 4.561 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -12.380 -2.977 3.222 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.650 -2.697 3.223 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.834 -2.598 5.808 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -12.444 -3.259 5.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.375 -5.210 5.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.994 -4.941 4.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.869 -4.551 5.300 1.00 0.00 H new ATOM 373 N GLU A 24 -10.619 2.170 4.409 1.00 0.00 N ATOM 374 CA GLU A 24 -9.378 2.730 4.923 1.00 0.00 C ATOM 375 C GLU A 24 -8.563 1.670 5.650 1.00 0.00 C ATOM 376 O GLU A 24 -9.026 1.078 6.627 1.00 0.00 O ATOM 377 CB GLU A 24 -9.673 3.906 5.852 1.00 0.00 C ATOM 378 CG GLU A 24 -10.286 5.096 5.140 1.00 0.00 C ATOM 379 CD GLU A 24 -10.730 6.178 6.091 1.00 0.00 C ATOM 380 OE1 GLU A 24 -11.603 5.900 6.935 1.00 0.00 O ATOM 381 OE2 GLU A 24 -10.217 7.308 5.991 1.00 0.00 O ATOM 0 H GLU A 24 -11.378 2.126 5.089 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.790 3.089 4.078 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -10.349 3.576 6.641 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.748 4.218 6.336 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.560 5.509 4.440 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -11.141 4.762 4.552 1.00 0.00 H new ATOM 388 N TYR A 25 -7.348 1.435 5.170 1.00 0.00 N ATOM 389 CA TYR A 25 -6.469 0.443 5.776 1.00 0.00 C ATOM 390 C TYR A 25 -5.447 1.103 6.673 1.00 0.00 C ATOM 391 O TYR A 25 -4.709 1.991 6.251 1.00 0.00 O ATOM 392 CB TYR A 25 -5.743 -0.375 4.715 1.00 0.00 C ATOM 393 CG TYR A 25 -6.658 -1.168 3.820 1.00 0.00 C ATOM 394 CD1 TYR A 25 -7.305 -2.303 4.286 1.00 0.00 C ATOM 395 CD2 TYR A 25 -6.877 -0.776 2.513 1.00 0.00 C ATOM 396 CE1 TYR A 25 -8.151 -3.025 3.463 1.00 0.00 C ATOM 397 CE2 TYR A 25 -7.720 -1.492 1.685 1.00 0.00 C ATOM 398 CZ TYR A 25 -8.352 -2.617 2.165 1.00 0.00 C ATOM 399 OH TYR A 25 -9.194 -3.329 1.343 1.00 0.00 O ATOM 0 H TYR A 25 -6.949 1.917 4.364 1.00 0.00 H new ATOM 0 HA TYR A 25 -7.098 -0.221 6.369 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -5.143 0.297 4.101 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.052 -1.059 5.208 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.146 -2.627 5.304 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.381 0.105 2.133 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.651 -3.905 3.838 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -7.882 -1.171 0.667 1.00 0.00 H new ATOM 0 HH TYR A 25 -8.809 -4.213 1.167 1.00 0.00 H new ATOM 409 N ASN A 26 -5.400 0.653 7.908 1.00 0.00 N ATOM 410 CA ASN A 26 -4.458 1.189 8.881 1.00 0.00 C ATOM 411 C ASN A 26 -3.178 0.364 8.868 1.00 0.00 C ATOM 412 O ASN A 26 -2.302 0.530 9.720 1.00 0.00 O ATOM 413 CB ASN A 26 -5.079 1.185 10.279 1.00 0.00 C ATOM 414 CG ASN A 26 -6.470 1.792 10.292 1.00 0.00 C ATOM 415 OD1 ASN A 26 -7.426 1.204 9.781 1.00 0.00 O ATOM 416 ND2 ASN A 26 -6.593 2.977 10.867 1.00 0.00 N ATOM 0 H ASN A 26 -6.004 -0.086 8.268 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.219 2.218 8.613 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.128 0.161 10.650 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.436 1.741 10.962 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.503 3.437 10.899 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -5.778 3.431 11.279 1.00 0.00 H new ATOM 423 N SER A 27 -3.093 -0.528 7.891 1.00 0.00 N ATOM 424 CA SER A 27 -1.950 -1.409 7.721 1.00 0.00 C ATOM 425 C SER A 27 -1.851 -1.852 6.265 1.00 0.00 C ATOM 426 O SER A 27 -2.604 -1.382 5.412 1.00 0.00 O ATOM 427 CB SER A 27 -2.088 -2.624 8.646 1.00 0.00 C ATOM 428 OG SER A 27 -3.393 -3.176 8.566 1.00 0.00 O ATOM 0 H SER A 27 -3.822 -0.660 7.190 1.00 0.00 H new ATOM 0 HA SER A 27 -1.038 -0.873 7.984 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.352 -3.380 8.372 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.876 -2.330 9.674 1.00 0.00 H new ATOM 0 HG SER A 27 -3.458 -3.951 9.163 1.00 0.00 H new ATOM 434 N CYS A 28 -0.927 -2.756 5.976 1.00 0.00 N ATOM 435 CA CYS A 28 -0.755 -3.257 4.618 1.00 0.00 C ATOM 436 C CYS A 28 -1.778 -4.347 4.334 1.00 0.00 C ATOM 437 O CYS A 28 -1.997 -5.231 5.164 1.00 0.00 O ATOM 438 CB CYS A 28 0.661 -3.798 4.413 1.00 0.00 C ATOM 439 SG CYS A 28 1.977 -2.624 4.878 1.00 0.00 S ATOM 0 H CYS A 28 -0.286 -3.157 6.660 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.909 -2.431 3.923 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.779 -4.710 4.998 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.786 -4.072 3.366 1.00 0.00 H new ATOM 444 N THR A 29 -2.412 -4.278 3.175 1.00 0.00 N ATOM 445 CA THR A 29 -3.418 -5.256 2.803 1.00 0.00 C ATOM 446 C THR A 29 -3.004 -6.001 1.539 1.00 0.00 C ATOM 447 O THR A 29 -2.121 -5.549 0.810 1.00 0.00 O ATOM 448 CB THR A 29 -4.775 -4.561 2.609 1.00 0.00 C ATOM 449 OG1 THR A 29 -5.797 -5.498 2.322 1.00 0.00 O ATOM 450 CG2 THR A 29 -4.780 -3.528 1.494 1.00 0.00 C ATOM 0 H THR A 29 -2.247 -3.554 2.476 1.00 0.00 H new ATOM 0 HA THR A 29 -3.512 -5.988 3.606 1.00 0.00 H new ATOM 0 HB THR A 29 -4.959 -4.053 3.556 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.579 -5.310 2.882 1.00 0.00 H new ATOM 0 HG21 THR A 29 -5.771 -3.080 1.417 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.047 -2.752 1.714 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.525 -4.010 0.550 1.00 0.00 H new ATOM 458 N ASP A 30 -3.651 -7.134 1.279 1.00 0.00 N ATOM 459 CA ASP A 30 -3.359 -7.926 0.093 1.00 0.00 C ATOM 460 C ASP A 30 -4.533 -7.826 -0.867 1.00 0.00 C ATOM 461 O ASP A 30 -4.598 -8.545 -1.865 1.00 0.00 O ATOM 462 CB ASP A 30 -3.084 -9.414 0.374 1.00 0.00 C ATOM 463 CG ASP A 30 -2.808 -9.816 1.824 1.00 0.00 C ATOM 464 OD1 ASP A 30 -2.762 -8.959 2.725 1.00 0.00 O ATOM 465 OD2 ASP A 30 -2.646 -11.027 2.061 1.00 0.00 O ATOM 0 H ASP A 30 -4.381 -7.523 1.876 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.442 -7.514 -0.329 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -3.942 -9.988 0.023 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.228 -9.718 -0.229 1.00 0.00 H new ATOM 470 N THR A 31 -5.464 -6.935 -0.546 1.00 0.00 N ATOM 471 CA THR A 31 -6.649 -6.731 -1.363 1.00 0.00 C ATOM 472 C THR A 31 -6.257 -6.178 -2.726 1.00 0.00 C ATOM 473 O THR A 31 -5.352 -5.350 -2.832 1.00 0.00 O ATOM 474 CB THR A 31 -7.598 -5.763 -0.659 1.00 0.00 C ATOM 475 OG1 THR A 31 -7.789 -6.133 0.696 1.00 0.00 O ATOM 476 CG2 THR A 31 -8.965 -5.680 -1.302 1.00 0.00 C ATOM 0 H THR A 31 -5.418 -6.340 0.281 1.00 0.00 H new ATOM 0 HA THR A 31 -7.153 -7.687 -1.505 1.00 0.00 H new ATOM 0 HB THR A 31 -7.115 -4.789 -0.740 1.00 0.00 H new ATOM 0 HG1 THR A 31 -6.982 -5.921 1.210 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.585 -4.974 -0.749 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.862 -5.342 -2.333 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.434 -6.664 -1.287 1.00 0.00 H new ATOM 484 N GLY A 32 -6.928 -6.647 -3.765 1.00 0.00 N ATOM 485 CA GLY A 32 -6.622 -6.203 -5.104 1.00 0.00 C ATOM 486 C GLY A 32 -5.488 -7.004 -5.715 1.00 0.00 C ATOM 487 O GLY A 32 -5.281 -6.978 -6.929 1.00 0.00 O ATOM 0 H GLY A 32 -7.682 -7.331 -3.703 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.510 -6.294 -5.729 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.353 -5.147 -5.085 1.00 0.00 H new ATOM 491 N ARG A 33 -4.757 -7.725 -4.865 1.00 0.00 N ATOM 492 CA ARG A 33 -3.641 -8.555 -5.306 1.00 0.00 C ATOM 493 C ARG A 33 -4.097 -9.997 -5.454 1.00 0.00 C ATOM 494 O ARG A 33 -4.875 -10.497 -4.640 1.00 0.00 O ATOM 495 CB ARG A 33 -2.491 -8.484 -4.300 1.00 0.00 C ATOM 496 CG ARG A 33 -2.137 -7.064 -3.884 1.00 0.00 C ATOM 497 CD ARG A 33 -1.816 -6.180 -5.077 1.00 0.00 C ATOM 498 NE ARG A 33 -0.675 -6.677 -5.841 1.00 0.00 N ATOM 499 CZ ARG A 33 -0.091 -5.985 -6.816 1.00 0.00 C ATOM 500 NH1 ARG A 33 -0.486 -4.747 -7.079 1.00 0.00 N ATOM 501 NH2 ARG A 33 0.913 -6.516 -7.498 1.00 0.00 N ATOM 0 H ARG A 33 -4.922 -7.749 -3.859 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.291 -8.183 -6.269 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.758 -9.058 -3.413 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.610 -8.958 -4.733 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.969 -6.632 -3.327 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.280 -7.087 -3.210 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.688 -6.120 -5.728 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.606 -5.168 -4.731 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.307 -7.601 -5.616 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.238 -4.325 -6.534 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.038 -4.217 -7.826 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.239 -7.457 -7.276 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.360 -5.984 -8.245 1.00 0.00 H new ATOM 515 N SER A 34 -3.615 -10.662 -6.489 1.00 0.00 N ATOM 516 CA SER A 34 -3.986 -12.048 -6.736 1.00 0.00 C ATOM 517 C SER A 34 -3.065 -13.019 -5.993 1.00 0.00 C ATOM 518 O SER A 34 -3.446 -14.160 -5.730 1.00 0.00 O ATOM 519 CB SER A 34 -3.962 -12.342 -8.238 1.00 0.00 C ATOM 520 OG SER A 34 -4.730 -11.386 -8.958 1.00 0.00 O ATOM 0 H SER A 34 -2.967 -10.268 -7.171 1.00 0.00 H new ATOM 0 HA SER A 34 -4.998 -12.194 -6.358 1.00 0.00 H new ATOM 0 HB2 SER A 34 -2.933 -12.332 -8.597 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.354 -13.342 -8.423 1.00 0.00 H new ATOM 0 HG SER A 34 -4.698 -11.594 -9.915 1.00 0.00 H new ATOM 526 N ASP A 35 -1.850 -12.575 -5.662 1.00 0.00 N ATOM 527 CA ASP A 35 -0.903 -13.438 -4.967 1.00 0.00 C ATOM 528 C ASP A 35 -0.755 -13.102 -3.488 1.00 0.00 C ATOM 529 O ASP A 35 0.213 -13.519 -2.846 1.00 0.00 O ATOM 530 CB ASP A 35 0.451 -13.404 -5.648 1.00 0.00 C ATOM 531 CG ASP A 35 0.583 -14.431 -6.751 1.00 0.00 C ATOM 532 OD1 ASP A 35 -0.438 -15.033 -7.131 1.00 0.00 O ATOM 533 OD2 ASP A 35 1.704 -14.616 -7.257 1.00 0.00 O ATOM 0 H ASP A 35 -1.506 -11.636 -5.862 1.00 0.00 H new ATOM 0 HA ASP A 35 -1.314 -14.446 -5.021 1.00 0.00 H new ATOM 0 HB2 ASP A 35 0.618 -12.410 -6.063 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.230 -13.575 -4.905 1.00 0.00 H new ATOM 538 N GLY A 36 -1.727 -12.381 -2.942 1.00 0.00 N ATOM 539 CA GLY A 36 -1.703 -12.033 -1.531 1.00 0.00 C ATOM 540 C GLY A 36 -0.459 -11.273 -1.107 1.00 0.00 C ATOM 541 O GLY A 36 0.197 -11.650 -0.132 1.00 0.00 O ATOM 0 H GLY A 36 -2.536 -12.029 -3.453 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.582 -11.430 -1.300 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.778 -12.946 -0.940 1.00 0.00 H new ATOM 545 N PHE A 37 -0.138 -10.199 -1.818 1.00 0.00 N ATOM 546 CA PHE A 37 1.025 -9.389 -1.479 1.00 0.00 C ATOM 547 C PHE A 37 0.594 -8.181 -0.666 1.00 0.00 C ATOM 548 O PHE A 37 -0.352 -7.482 -1.039 1.00 0.00 O ATOM 549 CB PHE A 37 1.776 -8.941 -2.741 1.00 0.00 C ATOM 550 CG PHE A 37 2.793 -9.930 -3.227 1.00 0.00 C ATOM 551 CD1 PHE A 37 3.884 -10.263 -2.443 1.00 0.00 C ATOM 552 CD2 PHE A 37 2.659 -10.521 -4.470 1.00 0.00 C ATOM 553 CE1 PHE A 37 4.823 -11.172 -2.887 1.00 0.00 C ATOM 554 CE2 PHE A 37 3.594 -11.434 -4.924 1.00 0.00 C ATOM 555 CZ PHE A 37 4.678 -11.759 -4.131 1.00 0.00 C ATOM 0 H PHE A 37 -0.663 -9.870 -2.628 1.00 0.00 H new ATOM 0 HA PHE A 37 1.705 -9.998 -0.884 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.053 -8.758 -3.536 1.00 0.00 H new ATOM 0 HB3 PHE A 37 2.274 -7.993 -2.538 1.00 0.00 H new ATOM 0 HD1 PHE A 37 4.002 -9.806 -1.472 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.815 -10.267 -5.094 1.00 0.00 H new ATOM 0 HE1 PHE A 37 5.669 -11.424 -2.265 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.477 -11.891 -5.895 1.00 0.00 H new ATOM 0 HZ PHE A 37 5.411 -12.470 -4.482 1.00 0.00 H new ATOM 565 N LEU A 38 1.281 -7.939 0.444 1.00 0.00 N ATOM 566 CA LEU A 38 0.952 -6.812 1.303 1.00 0.00 C ATOM 567 C LEU A 38 1.493 -5.522 0.718 1.00 0.00 C ATOM 568 O LEU A 38 2.695 -5.379 0.504 1.00 0.00 O ATOM 569 CB LEU A 38 1.502 -7.011 2.715 1.00 0.00 C ATOM 570 CG LEU A 38 0.638 -7.857 3.656 1.00 0.00 C ATOM 571 CD1 LEU A 38 0.603 -9.305 3.201 1.00 0.00 C ATOM 572 CD2 LEU A 38 1.162 -7.762 5.081 1.00 0.00 C ATOM 0 H LEU A 38 2.065 -8.506 0.768 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.135 -6.750 1.363 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.485 -7.476 2.639 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.647 -6.031 3.169 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.380 -7.467 3.630 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -0.016 -9.886 3.884 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.185 -9.361 2.196 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.615 -9.709 3.196 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.539 -8.368 5.739 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.189 -8.127 5.116 1.00 0.00 H new ATOM 0 HD23 LEU A 38 1.135 -6.723 5.410 1.00 0.00 H new ATOM 584 N TRP A 39 0.598 -4.581 0.460 1.00 0.00 N ATOM 585 CA TRP A 39 0.986 -3.299 -0.102 1.00 0.00 C ATOM 586 C TRP A 39 0.340 -2.160 0.670 1.00 0.00 C ATOM 587 O TRP A 39 -0.542 -2.379 1.508 1.00 0.00 O ATOM 588 CB TRP A 39 0.602 -3.214 -1.587 1.00 0.00 C ATOM 589 CG TRP A 39 -0.876 -3.281 -1.846 1.00 0.00 C ATOM 590 CD1 TRP A 39 -1.655 -4.401 -1.937 1.00 0.00 C ATOM 591 CD2 TRP A 39 -1.760 -2.171 -2.017 1.00 0.00 C ATOM 592 NE1 TRP A 39 -2.960 -4.050 -2.184 1.00 0.00 N ATOM 593 CE2 TRP A 39 -3.050 -2.687 -2.229 1.00 0.00 C ATOM 594 CE3 TRP A 39 -1.581 -0.790 -2.011 1.00 0.00 C ATOM 595 CZ2 TRP A 39 -4.150 -1.864 -2.440 1.00 0.00 C ATOM 596 CZ3 TRP A 39 -2.673 0.021 -2.218 1.00 0.00 C ATOM 597 CH2 TRP A 39 -3.942 -0.516 -2.428 1.00 0.00 C ATOM 0 H TRP A 39 -0.402 -4.682 0.631 1.00 0.00 H new ATOM 0 HA TRP A 39 2.069 -3.209 -0.019 1.00 0.00 H new ATOM 0 HB2 TRP A 39 0.990 -2.282 -1.998 1.00 0.00 H new ATOM 0 HB3 TRP A 39 1.091 -4.027 -2.124 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.297 -5.414 -1.830 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -3.735 -4.700 -2.313 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -0.603 -0.363 -1.847 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -5.134 -2.277 -2.607 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -2.545 1.093 -2.218 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -4.778 0.149 -2.585 1.00 0.00 H new ATOM 608 N CYS A 40 0.783 -0.949 0.386 1.00 0.00 N ATOM 609 CA CYS A 40 0.256 0.234 1.042 1.00 0.00 C ATOM 610 C CYS A 40 0.319 1.417 0.093 1.00 0.00 C ATOM 611 O CYS A 40 1.244 1.523 -0.714 1.00 0.00 O ATOM 612 CB CYS A 40 1.055 0.536 2.312 1.00 0.00 C ATOM 613 SG CYS A 40 2.796 0.986 2.010 1.00 0.00 S ATOM 0 H CYS A 40 1.513 -0.758 -0.301 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.782 0.053 1.319 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.569 1.351 2.849 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.025 -0.338 2.963 1.00 0.00 H new ATOM 618 N SER A 41 -0.658 2.304 0.182 1.00 0.00 N ATOM 619 CA SER A 41 -0.685 3.475 -0.677 1.00 0.00 C ATOM 620 C SER A 41 0.163 4.579 -0.068 1.00 0.00 C ATOM 621 O SER A 41 0.485 4.548 1.123 1.00 0.00 O ATOM 622 CB SER A 41 -2.124 3.962 -0.882 1.00 0.00 C ATOM 623 OG SER A 41 -2.182 5.045 -1.798 1.00 0.00 O ATOM 0 H SER A 41 -1.438 2.236 0.836 1.00 0.00 H new ATOM 0 HA SER A 41 -0.275 3.205 -1.650 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.738 3.140 -1.250 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.544 4.271 0.075 1.00 0.00 H new ATOM 0 HG SER A 41 -2.386 5.872 -1.314 1.00 0.00 H new ATOM 629 N THR A 42 0.513 5.553 -0.883 1.00 0.00 N ATOM 630 CA THR A 42 1.312 6.678 -0.433 1.00 0.00 C ATOM 631 C THR A 42 0.401 7.845 -0.089 1.00 0.00 C ATOM 632 O THR A 42 0.590 8.535 0.916 1.00 0.00 O ATOM 633 CB THR A 42 2.297 7.087 -1.527 1.00 0.00 C ATOM 634 OG1 THR A 42 3.097 5.985 -1.912 1.00 0.00 O ATOM 635 CG2 THR A 42 3.222 8.213 -1.122 1.00 0.00 C ATOM 0 H THR A 42 0.255 5.589 -1.869 1.00 0.00 H new ATOM 0 HA THR A 42 1.873 6.389 0.455 1.00 0.00 H new ATOM 0 HB THR A 42 1.679 7.438 -2.354 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.823 6.295 -2.493 1.00 0.00 H new ATOM 0 HG21 THR A 42 3.892 8.449 -1.949 1.00 0.00 H new ATOM 0 HG22 THR A 42 2.633 9.095 -0.870 1.00 0.00 H new ATOM 0 HG23 THR A 42 3.808 7.908 -0.255 1.00 0.00 H new ATOM 643 N THR A 43 -0.593 8.049 -0.937 1.00 0.00 N ATOM 644 CA THR A 43 -1.557 9.115 -0.759 1.00 0.00 C ATOM 645 C THR A 43 -2.818 8.566 -0.102 1.00 0.00 C ATOM 646 O THR A 43 -2.854 7.399 0.303 1.00 0.00 O ATOM 647 CB THR A 43 -1.895 9.711 -2.123 1.00 0.00 C ATOM 648 OG1 THR A 43 -2.477 8.722 -2.954 1.00 0.00 O ATOM 649 CG2 THR A 43 -0.690 10.259 -2.855 1.00 0.00 C ATOM 0 H THR A 43 -0.752 7.479 -1.768 1.00 0.00 H new ATOM 0 HA THR A 43 -1.137 9.889 -0.117 1.00 0.00 H new ATOM 0 HB THR A 43 -2.582 10.533 -1.923 1.00 0.00 H new ATOM 0 HG1 THR A 43 -3.392 8.986 -3.185 1.00 0.00 H new ATOM 0 HG21 THR A 43 -1.003 10.667 -3.816 1.00 0.00 H new ATOM 0 HG22 THR A 43 -0.230 11.047 -2.259 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.032 9.459 -3.018 1.00 0.00 H new ATOM 657 N TYR A 44 -3.857 9.389 -0.013 1.00 0.00 N ATOM 658 CA TYR A 44 -5.109 8.946 0.576 1.00 0.00 C ATOM 659 C TYR A 44 -5.863 8.078 -0.422 1.00 0.00 C ATOM 660 O TYR A 44 -5.970 6.870 -0.239 1.00 0.00 O ATOM 661 CB TYR A 44 -5.969 10.136 1.006 1.00 0.00 C ATOM 662 CG TYR A 44 -7.243 9.728 1.720 1.00 0.00 C ATOM 663 CD1 TYR A 44 -7.200 8.954 2.877 1.00 0.00 C ATOM 664 CD2 TYR A 44 -8.490 10.105 1.235 1.00 0.00 C ATOM 665 CE1 TYR A 44 -8.357 8.568 3.520 1.00 0.00 C ATOM 666 CE2 TYR A 44 -9.651 9.724 1.879 1.00 0.00 C ATOM 667 CZ TYR A 44 -9.578 8.957 3.019 1.00 0.00 C ATOM 668 OH TYR A 44 -10.732 8.573 3.658 1.00 0.00 O ATOM 0 H TYR A 44 -3.855 10.356 -0.338 1.00 0.00 H new ATOM 0 HA TYR A 44 -4.885 8.360 1.467 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -5.384 10.780 1.662 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -6.227 10.726 0.126 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -6.244 8.651 3.277 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -8.552 10.706 0.340 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -8.305 7.963 4.413 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -10.612 10.027 1.490 1.00 0.00 H new ATOM 0 HH TYR A 44 -10.531 8.351 4.591 1.00 0.00 H new ATOM 678 N ASN A 45 -6.369 8.688 -1.488 1.00 0.00 N ATOM 679 CA ASN A 45 -7.092 7.941 -2.511 1.00 0.00 C ATOM 680 C ASN A 45 -6.085 7.239 -3.419 1.00 0.00 C ATOM 681 O ASN A 45 -5.441 7.878 -4.251 1.00 0.00 O ATOM 682 CB ASN A 45 -7.995 8.882 -3.322 1.00 0.00 C ATOM 683 CG ASN A 45 -8.990 8.201 -4.217 1.00 0.00 C ATOM 684 OD1 ASN A 45 -9.945 8.836 -4.661 1.00 0.00 O ATOM 685 ND2 ASN A 45 -8.787 6.947 -4.541 1.00 0.00 N ATOM 0 H ASN A 45 -6.293 9.689 -1.666 1.00 0.00 H new ATOM 0 HA ASN A 45 -7.729 7.194 -2.038 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.536 9.527 -2.629 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.364 9.528 -3.932 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.430 6.474 -5.176 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -7.986 6.444 -4.158 1.00 0.00 H new ATOM 692 N PHE A 46 -5.944 5.930 -3.238 1.00 0.00 N ATOM 693 CA PHE A 46 -4.994 5.138 -4.019 1.00 0.00 C ATOM 694 C PHE A 46 -5.291 5.170 -5.516 1.00 0.00 C ATOM 695 O PHE A 46 -4.415 5.477 -6.313 1.00 0.00 O ATOM 696 CB PHE A 46 -4.980 3.683 -3.541 1.00 0.00 C ATOM 697 CG PHE A 46 -4.136 2.792 -4.414 1.00 0.00 C ATOM 698 CD1 PHE A 46 -2.783 3.050 -4.596 1.00 0.00 C ATOM 699 CD2 PHE A 46 -4.692 1.700 -5.060 1.00 0.00 C ATOM 700 CE1 PHE A 46 -2.011 2.236 -5.393 1.00 0.00 C ATOM 701 CE2 PHE A 46 -3.919 0.883 -5.860 1.00 0.00 C ATOM 702 CZ PHE A 46 -2.579 1.151 -6.028 1.00 0.00 C ATOM 0 H PHE A 46 -6.477 5.391 -2.555 1.00 0.00 H new ATOM 0 HA PHE A 46 -4.016 5.592 -3.861 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -4.604 3.644 -2.519 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.001 3.302 -3.520 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -2.332 3.900 -4.106 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -5.743 1.485 -4.936 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -0.960 2.447 -5.521 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.366 0.033 -6.354 1.00 0.00 H new ATOM 0 HZ PHE A 46 -1.974 0.513 -6.655 1.00 0.00 H new ATOM 712 N GLU A 47 -6.515 4.824 -5.885 1.00 0.00 N ATOM 713 CA GLU A 47 -6.931 4.778 -7.289 1.00 0.00 C ATOM 714 C GLU A 47 -6.634 6.081 -8.028 1.00 0.00 C ATOM 715 O GLU A 47 -6.147 6.078 -9.159 1.00 0.00 O ATOM 716 CB GLU A 47 -8.429 4.502 -7.350 1.00 0.00 C ATOM 717 CG GLU A 47 -8.956 4.220 -8.745 1.00 0.00 C ATOM 718 CD GLU A 47 -10.463 4.160 -8.775 1.00 0.00 C ATOM 719 OE1 GLU A 47 -11.037 3.327 -8.048 1.00 0.00 O ATOM 720 OE2 GLU A 47 -11.072 4.965 -9.504 1.00 0.00 O ATOM 0 H GLU A 47 -7.250 4.567 -5.226 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.364 3.986 -7.778 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -8.656 3.650 -6.709 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -8.962 5.360 -6.940 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -8.610 4.996 -9.428 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -8.548 3.275 -9.103 1.00 0.00 H new ATOM 727 N LYS A 48 -6.978 7.183 -7.389 1.00 0.00 N ATOM 728 CA LYS A 48 -6.806 8.509 -7.971 1.00 0.00 C ATOM 729 C LYS A 48 -5.330 8.870 -8.202 1.00 0.00 C ATOM 730 O LYS A 48 -4.988 9.468 -9.224 1.00 0.00 O ATOM 731 CB LYS A 48 -7.489 9.539 -7.052 1.00 0.00 C ATOM 732 CG LYS A 48 -7.160 11.013 -7.310 1.00 0.00 C ATOM 733 CD LYS A 48 -7.852 11.901 -6.288 1.00 0.00 C ATOM 734 CE LYS A 48 -9.368 11.726 -6.327 1.00 0.00 C ATOM 735 NZ LYS A 48 -10.041 12.434 -5.205 1.00 0.00 N ATOM 0 H LYS A 48 -7.384 7.189 -6.453 1.00 0.00 H new ATOM 0 HA LYS A 48 -7.271 8.516 -8.957 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -8.568 9.410 -7.139 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -7.222 9.306 -6.021 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -6.082 11.165 -7.261 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -7.476 11.291 -8.315 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -7.483 11.664 -5.290 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -7.600 12.944 -6.481 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -9.752 12.102 -7.275 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -9.611 10.664 -6.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -11.069 12.289 -5.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -9.695 12.058 -4.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -9.831 13.451 -5.260 1.00 0.00 H new ATOM 749 N ASP A 49 -4.462 8.531 -7.252 1.00 0.00 N ATOM 750 CA ASP A 49 -3.039 8.858 -7.376 1.00 0.00 C ATOM 751 C ASP A 49 -2.239 7.741 -8.041 1.00 0.00 C ATOM 752 O ASP A 49 -1.574 7.972 -9.047 1.00 0.00 O ATOM 753 CB ASP A 49 -2.464 9.212 -6.010 1.00 0.00 C ATOM 754 CG ASP A 49 -2.928 10.574 -5.554 1.00 0.00 C ATOM 755 OD1 ASP A 49 -2.565 11.569 -6.208 1.00 0.00 O ATOM 756 OD2 ASP A 49 -3.666 10.649 -4.555 1.00 0.00 O ATOM 0 H ASP A 49 -4.712 8.036 -6.396 1.00 0.00 H new ATOM 0 HA ASP A 49 -2.955 9.725 -8.031 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -2.765 8.460 -5.281 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -1.375 9.193 -6.056 1.00 0.00 H new ATOM 761 N GLY A 50 -2.309 6.536 -7.498 1.00 0.00 N ATOM 762 CA GLY A 50 -1.605 5.412 -8.087 1.00 0.00 C ATOM 763 C GLY A 50 -0.226 5.154 -7.506 1.00 0.00 C ATOM 764 O GLY A 50 0.568 4.423 -8.099 1.00 0.00 O ATOM 0 H GLY A 50 -2.842 6.314 -6.657 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -2.211 4.515 -7.962 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -1.507 5.583 -9.159 1.00 0.00 H new ATOM 768 N LYS A 51 0.066 5.726 -6.346 1.00 0.00 N ATOM 769 CA LYS A 51 1.359 5.511 -5.702 1.00 0.00 C ATOM 770 C LYS A 51 1.236 4.383 -4.684 1.00 0.00 C ATOM 771 O LYS A 51 0.346 4.406 -3.835 1.00 0.00 O ATOM 772 CB LYS A 51 1.859 6.800 -5.037 1.00 0.00 C ATOM 773 CG LYS A 51 2.332 7.862 -6.019 1.00 0.00 C ATOM 774 CD LYS A 51 1.195 8.453 -6.836 1.00 0.00 C ATOM 775 CE LYS A 51 1.714 9.240 -8.029 1.00 0.00 C ATOM 776 NZ LYS A 51 0.618 9.616 -8.957 1.00 0.00 N ATOM 0 H LYS A 51 -0.568 6.338 -5.833 1.00 0.00 H new ATOM 0 HA LYS A 51 2.092 5.228 -6.458 1.00 0.00 H new ATOM 0 HB2 LYS A 51 1.057 7.216 -4.427 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.679 6.554 -4.362 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.833 8.660 -5.471 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.069 7.426 -6.693 1.00 0.00 H new ATOM 0 HD2 LYS A 51 0.542 7.653 -7.184 1.00 0.00 H new ATOM 0 HD3 LYS A 51 0.592 9.105 -6.204 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.220 10.140 -7.679 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.455 8.645 -8.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 1.007 9.772 -9.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -0.085 8.851 -8.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 0.163 10.489 -8.621 1.00 0.00 H new ATOM 790 N TYR A 52 2.103 3.377 -4.792 1.00 0.00 N ATOM 791 CA TYR A 52 2.041 2.227 -3.900 1.00 0.00 C ATOM 792 C TYR A 52 3.402 1.567 -3.742 1.00 0.00 C ATOM 793 O TYR A 52 4.376 1.932 -4.398 1.00 0.00 O ATOM 794 CB TYR A 52 1.056 1.201 -4.476 1.00 0.00 C ATOM 795 CG TYR A 52 1.545 0.560 -5.763 1.00 0.00 C ATOM 796 CD1 TYR A 52 2.371 -0.561 -5.739 1.00 0.00 C ATOM 797 CD2 TYR A 52 1.208 1.093 -7.000 1.00 0.00 C ATOM 798 CE1 TYR A 52 2.842 -1.129 -6.903 1.00 0.00 C ATOM 799 CE2 TYR A 52 1.674 0.527 -8.169 1.00 0.00 C ATOM 800 CZ TYR A 52 2.489 -0.582 -8.115 1.00 0.00 C ATOM 801 OH TYR A 52 2.953 -1.143 -9.279 1.00 0.00 O ATOM 0 H TYR A 52 2.851 3.337 -5.484 1.00 0.00 H new ATOM 0 HA TYR A 52 1.713 2.574 -2.920 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.878 0.422 -3.735 1.00 0.00 H new ATOM 0 HB3 TYR A 52 0.099 1.690 -4.662 1.00 0.00 H new ATOM 0 HD1 TYR A 52 2.648 -0.994 -4.789 1.00 0.00 H new ATOM 0 HD2 TYR A 52 0.571 1.964 -7.048 1.00 0.00 H new ATOM 0 HE1 TYR A 52 3.483 -1.997 -6.864 1.00 0.00 H new ATOM 0 HE2 TYR A 52 1.401 0.952 -9.123 1.00 0.00 H new ATOM 0 HH TYR A 52 2.610 -0.637 -10.045 1.00 0.00 H new ATOM 811 N GLY A 53 3.433 0.558 -2.893 1.00 0.00 N ATOM 812 CA GLY A 53 4.631 -0.202 -2.659 1.00 0.00 C ATOM 813 C GLY A 53 4.336 -1.392 -1.784 1.00 0.00 C ATOM 814 O GLY A 53 3.327 -1.401 -1.076 1.00 0.00 O ATOM 0 H GLY A 53 2.627 0.248 -2.350 1.00 0.00 H new ATOM 0 HA2 GLY A 53 5.049 -0.536 -3.609 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.383 0.429 -2.184 1.00 0.00 H new ATOM 818 N PHE A 54 5.179 -2.407 -1.837 1.00 0.00 N ATOM 819 CA PHE A 54 4.943 -3.599 -1.042 1.00 0.00 C ATOM 820 C PHE A 54 5.677 -3.546 0.281 1.00 0.00 C ATOM 821 O PHE A 54 6.806 -3.064 0.361 1.00 0.00 O ATOM 822 CB PHE A 54 5.320 -4.855 -1.815 1.00 0.00 C ATOM 823 CG PHE A 54 4.539 -5.012 -3.085 1.00 0.00 C ATOM 824 CD1 PHE A 54 3.158 -5.084 -3.049 1.00 0.00 C ATOM 825 CD2 PHE A 54 5.178 -5.073 -4.311 1.00 0.00 C ATOM 826 CE1 PHE A 54 2.428 -5.214 -4.213 1.00 0.00 C ATOM 827 CE2 PHE A 54 4.456 -5.205 -5.478 1.00 0.00 C ATOM 828 CZ PHE A 54 3.078 -5.275 -5.431 1.00 0.00 C ATOM 0 H PHE A 54 6.021 -2.432 -2.413 1.00 0.00 H new ATOM 0 HA PHE A 54 3.875 -3.636 -0.826 1.00 0.00 H new ATOM 0 HB2 PHE A 54 6.384 -4.826 -2.049 1.00 0.00 H new ATOM 0 HB3 PHE A 54 5.156 -5.728 -1.183 1.00 0.00 H new ATOM 0 HD1 PHE A 54 2.645 -5.038 -2.100 1.00 0.00 H new ATOM 0 HD2 PHE A 54 6.256 -5.016 -4.354 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.350 -5.268 -4.172 1.00 0.00 H new ATOM 0 HE2 PHE A 54 4.968 -5.254 -6.428 1.00 0.00 H new ATOM 0 HZ PHE A 54 2.510 -5.377 -6.344 1.00 0.00 H new ATOM 838 N CYS A 55 5.017 -4.048 1.311 1.00 0.00 N ATOM 839 CA CYS A 55 5.574 -4.067 2.652 1.00 0.00 C ATOM 840 C CYS A 55 6.368 -5.348 2.885 1.00 0.00 C ATOM 841 O CYS A 55 6.119 -6.362 2.230 1.00 0.00 O ATOM 842 CB CYS A 55 4.440 -3.953 3.672 1.00 0.00 C ATOM 843 SG CYS A 55 3.238 -2.634 3.288 1.00 0.00 S ATOM 0 H CYS A 55 4.083 -4.452 1.241 1.00 0.00 H new ATOM 0 HA CYS A 55 6.253 -3.222 2.769 1.00 0.00 H new ATOM 0 HB2 CYS A 55 3.915 -4.907 3.726 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.867 -3.768 4.658 1.00 0.00 H new