USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=12 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 25 TYR OH : rot 131:sc= -1.64! USER MOD Set 1.2: A 29 THR OG1 : rot 130:sc= 1.04 USER MOD Set 1.3: A 31 THR OG1 : rot 90:sc= 1.33 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= 0.357 K(o=0.36,f=-7.2!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -1.68! K(o=-1.7!,f=-0.015) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -0.265 X(o=-0.27,f=-0.14) 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 91:sc= -0.774 USER MOD Single : A 42 THR OG1 : rot -170:sc= -0.325 USER MOD Single : A 43 THR OG1 : rot 120:sc= -0.458 USER MOD Single : A 44 TYR OH : rot 10:sc= 0.248 USER MOD Single : A 45 ASN : amide:sc= -2.82 K(o=-2.8,f=-0.02) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 60 N VAL A 4 7.792 0.269 2.916 1.00 0.00 N ATOM 61 CA VAL A 4 7.541 0.316 1.483 1.00 0.00 C ATOM 62 C VAL A 4 8.860 0.209 0.734 1.00 0.00 C ATOM 63 O VAL A 4 9.843 0.848 1.113 1.00 0.00 O ATOM 64 CB VAL A 4 6.828 1.625 1.045 1.00 0.00 C ATOM 65 CG1 VAL A 4 6.424 1.543 -0.414 1.00 0.00 C ATOM 66 CG2 VAL A 4 5.607 1.905 1.900 1.00 0.00 C ATOM 0 HA VAL A 4 6.884 -0.521 1.246 1.00 0.00 H new ATOM 0 HB VAL A 4 7.533 2.445 1.179 1.00 0.00 H new ATOM 0 HG11 VAL A 4 5.926 2.467 -0.706 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.312 1.399 -1.030 1.00 0.00 H new ATOM 0 HG13 VAL A 4 5.744 0.703 -0.557 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.133 2.828 1.566 1.00 0.00 H new ATOM 0 HG22 VAL A 4 4.901 1.080 1.807 1.00 0.00 H new ATOM 0 HG23 VAL A 4 5.909 2.009 2.942 1.00 0.00 H new ATOM 76 N LYS A 5 8.885 -0.590 -0.323 1.00 0.00 N ATOM 77 CA LYS A 5 10.103 -0.747 -1.100 1.00 0.00 C ATOM 78 C LYS A 5 9.783 -0.911 -2.578 1.00 0.00 C ATOM 79 O LYS A 5 10.117 -0.053 -3.396 1.00 0.00 O ATOM 80 CB LYS A 5 10.912 -1.955 -0.597 1.00 0.00 C ATOM 81 CG LYS A 5 12.422 -1.772 -0.727 1.00 0.00 C ATOM 82 CD LYS A 5 12.827 -1.450 -2.164 1.00 0.00 C ATOM 83 CE LYS A 5 14.257 -0.925 -2.272 1.00 0.00 C ATOM 84 NZ LYS A 5 14.491 -0.212 -3.561 1.00 0.00 N ATOM 0 H LYS A 5 8.088 -1.132 -0.658 1.00 0.00 H new ATOM 0 HA LYS A 5 10.703 0.154 -0.974 1.00 0.00 H new ATOM 0 HB2 LYS A 5 10.665 -2.138 0.449 1.00 0.00 H new ATOM 0 HB3 LYS A 5 10.612 -2.842 -1.156 1.00 0.00 H new ATOM 0 HG2 LYS A 5 12.750 -0.969 -0.067 1.00 0.00 H new ATOM 0 HG3 LYS A 5 12.929 -2.680 -0.400 1.00 0.00 H new ATOM 0 HD2 LYS A 5 12.727 -2.347 -2.775 1.00 0.00 H new ATOM 0 HD3 LYS A 5 12.141 -0.708 -2.573 1.00 0.00 H new ATOM 0 HE2 LYS A 5 14.459 -0.249 -1.441 1.00 0.00 H new ATOM 0 HE3 LYS A 5 14.957 -1.756 -2.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 15.473 0.129 -3.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 14.323 -0.864 -4.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 13.841 0.597 -3.633 1.00 0.00 H new ATOM 98 N TYR A 6 9.166 -2.031 -2.922 1.00 0.00 N ATOM 99 CA TYR A 6 8.834 -2.325 -4.309 1.00 0.00 C ATOM 100 C TYR A 6 7.634 -1.509 -4.770 1.00 0.00 C ATOM 101 O TYR A 6 6.874 -0.996 -3.958 1.00 0.00 O ATOM 102 CB TYR A 6 8.607 -3.828 -4.492 1.00 0.00 C ATOM 103 CG TYR A 6 9.788 -4.647 -3.993 1.00 0.00 C ATOM 104 CD1 TYR A 6 9.936 -4.944 -2.641 1.00 0.00 C ATOM 105 CD2 TYR A 6 10.787 -5.071 -4.866 1.00 0.00 C ATOM 106 CE1 TYR A 6 11.033 -5.637 -2.177 1.00 0.00 C ATOM 107 CE2 TYR A 6 11.880 -5.774 -4.406 1.00 0.00 C ATOM 108 CZ TYR A 6 12.000 -6.051 -3.062 1.00 0.00 C ATOM 109 OH TYR A 6 13.094 -6.740 -2.599 1.00 0.00 O ATOM 0 H TYR A 6 8.884 -2.753 -2.259 1.00 0.00 H new ATOM 0 HA TYR A 6 9.675 -2.035 -4.939 1.00 0.00 H new ATOM 0 HB2 TYR A 6 7.706 -4.127 -3.956 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.436 -4.043 -5.547 1.00 0.00 H new ATOM 0 HD1 TYR A 6 9.177 -4.625 -1.942 1.00 0.00 H new ATOM 0 HD2 TYR A 6 10.704 -4.846 -5.919 1.00 0.00 H new ATOM 0 HE1 TYR A 6 11.133 -5.854 -1.124 1.00 0.00 H new ATOM 0 HE2 TYR A 6 12.640 -6.107 -5.097 1.00 0.00 H new ATOM 0 HH TYR A 6 13.683 -6.962 -3.350 1.00 0.00 H new ATOM 119 N GLY A 7 7.508 -1.364 -6.079 1.00 0.00 N ATOM 120 CA GLY A 7 6.441 -0.565 -6.655 1.00 0.00 C ATOM 121 C GLY A 7 6.998 0.754 -7.110 1.00 0.00 C ATOM 122 O GLY A 7 8.175 0.828 -7.474 1.00 0.00 O ATOM 0 H GLY A 7 8.133 -1.790 -6.763 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.990 -1.092 -7.496 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.653 -0.406 -5.919 1.00 0.00 H new ATOM 126 N ASN A 8 6.195 1.799 -7.091 1.00 0.00 N ATOM 127 CA ASN A 8 6.694 3.106 -7.516 1.00 0.00 C ATOM 128 C ASN A 8 6.843 4.075 -6.340 1.00 0.00 C ATOM 129 O ASN A 8 7.162 5.250 -6.528 1.00 0.00 O ATOM 130 CB ASN A 8 5.835 3.720 -8.632 1.00 0.00 C ATOM 131 CG ASN A 8 4.415 4.060 -8.208 1.00 0.00 C ATOM 132 OD1 ASN A 8 3.824 3.391 -7.358 1.00 0.00 O ATOM 133 ND2 ASN A 8 3.840 5.080 -8.840 1.00 0.00 N ATOM 0 H ASN A 8 5.219 1.780 -6.796 1.00 0.00 H new ATOM 0 HA ASN A 8 7.689 2.934 -7.928 1.00 0.00 H new ATOM 0 HB2 ASN A 8 6.321 4.626 -8.993 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.796 3.024 -9.470 1.00 0.00 H new ATOM 0 HD21 ASN A 8 2.875 5.333 -8.627 1.00 0.00 H new ATOM 0 HD22 ASN A 8 4.364 5.609 -9.537 1.00 0.00 H new ATOM 184 N TYR A 13 6.824 6.069 2.345 1.00 0.00 N ATOM 185 CA TYR A 13 6.362 5.445 3.563 1.00 0.00 C ATOM 186 C TYR A 13 4.874 5.087 3.441 1.00 0.00 C ATOM 187 O TYR A 13 4.181 5.622 2.573 1.00 0.00 O ATOM 188 CB TYR A 13 6.650 6.422 4.697 1.00 0.00 C ATOM 189 CG TYR A 13 5.473 7.148 5.261 1.00 0.00 C ATOM 190 CD1 TYR A 13 4.730 8.023 4.488 1.00 0.00 C ATOM 191 CD2 TYR A 13 5.134 6.977 6.585 1.00 0.00 C ATOM 192 CE1 TYR A 13 3.671 8.718 5.031 1.00 0.00 C ATOM 193 CE2 TYR A 13 4.075 7.658 7.141 1.00 0.00 C ATOM 194 CZ TYR A 13 3.344 8.531 6.360 1.00 0.00 C ATOM 195 OH TYR A 13 2.293 9.226 6.912 1.00 0.00 O ATOM 0 HA TYR A 13 6.877 4.505 3.763 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.134 5.874 5.506 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.367 7.160 4.338 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.983 8.163 3.447 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.709 6.297 7.197 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.101 9.404 4.422 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.818 7.511 8.180 1.00 0.00 H new ATOM 0 HH TYR A 13 2.196 8.978 7.855 1.00 0.00 H new ATOM 205 N CYS A 14 4.381 4.178 4.284 1.00 0.00 N ATOM 206 CA CYS A 14 2.981 3.777 4.224 1.00 0.00 C ATOM 207 C CYS A 14 2.082 4.841 4.826 1.00 0.00 C ATOM 208 O CYS A 14 2.282 5.263 5.962 1.00 0.00 O ATOM 209 CB CYS A 14 2.763 2.452 4.954 1.00 0.00 C ATOM 210 SG CYS A 14 3.090 0.966 3.945 1.00 0.00 S ATOM 0 H CYS A 14 4.927 3.711 5.008 1.00 0.00 H new ATOM 0 HA CYS A 14 2.722 3.651 3.173 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.406 2.427 5.834 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.734 2.414 5.311 1.00 0.00 H new ATOM 215 N LYS A 15 1.083 5.264 4.070 1.00 0.00 N ATOM 216 CA LYS A 15 0.154 6.276 4.553 1.00 0.00 C ATOM 217 C LYS A 15 -1.033 5.589 5.219 1.00 0.00 C ATOM 218 O LYS A 15 -1.921 5.073 4.544 1.00 0.00 O ATOM 219 CB LYS A 15 -0.309 7.177 3.396 1.00 0.00 C ATOM 220 CG LYS A 15 -0.583 8.628 3.798 1.00 0.00 C ATOM 221 CD LYS A 15 -1.607 8.739 4.921 1.00 0.00 C ATOM 222 CE LYS A 15 -1.834 10.190 5.335 1.00 0.00 C ATOM 223 NZ LYS A 15 -2.706 10.300 6.539 1.00 0.00 N ATOM 0 H LYS A 15 0.894 4.927 3.126 1.00 0.00 H new ATOM 0 HA LYS A 15 0.654 6.910 5.286 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.452 7.166 2.616 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.216 6.755 2.963 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.349 9.097 4.113 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.940 9.181 2.929 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.551 8.301 4.597 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.267 8.164 5.782 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.873 10.663 5.539 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.288 10.736 4.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.834 11.302 6.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.632 9.872 6.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.261 9.802 7.336 1.00 0.00 H new ATOM 237 N PHE A 16 -1.028 5.565 6.544 1.00 0.00 N ATOM 238 CA PHE A 16 -2.096 4.920 7.303 1.00 0.00 C ATOM 239 C PHE A 16 -2.996 5.950 7.974 1.00 0.00 C ATOM 240 O PHE A 16 -2.517 6.828 8.694 1.00 0.00 O ATOM 241 CB PHE A 16 -1.506 3.984 8.363 1.00 0.00 C ATOM 242 CG PHE A 16 -0.741 2.816 7.798 1.00 0.00 C ATOM 243 CD1 PHE A 16 -0.904 2.422 6.479 1.00 0.00 C ATOM 244 CD2 PHE A 16 0.143 2.113 8.595 1.00 0.00 C ATOM 245 CE1 PHE A 16 -0.201 1.351 5.966 1.00 0.00 C ATOM 246 CE2 PHE A 16 0.853 1.040 8.092 1.00 0.00 C ATOM 247 CZ PHE A 16 0.684 0.653 6.773 1.00 0.00 C ATOM 0 H PHE A 16 -0.297 5.984 7.118 1.00 0.00 H new ATOM 0 HA PHE A 16 -2.697 4.340 6.603 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -0.844 4.558 9.011 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.315 3.606 8.988 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.591 2.961 5.844 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.280 2.407 9.625 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.340 1.057 4.936 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.541 0.502 8.728 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.237 -0.186 6.376 1.00 0.00 H new ATOM 257 N PRO A 17 -4.318 5.853 7.759 1.00 0.00 N ATOM 258 CA PRO A 17 -4.925 4.832 6.917 1.00 0.00 C ATOM 259 C PRO A 17 -5.098 5.303 5.477 1.00 0.00 C ATOM 260 O PRO A 17 -5.369 6.480 5.233 1.00 0.00 O ATOM 261 CB PRO A 17 -6.300 4.627 7.562 1.00 0.00 C ATOM 262 CG PRO A 17 -6.559 5.849 8.406 1.00 0.00 C ATOM 263 CD PRO A 17 -5.340 6.740 8.316 1.00 0.00 C ATOM 0 HA PRO A 17 -4.314 3.931 6.861 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.072 4.509 6.802 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.312 3.724 8.172 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.445 6.377 8.052 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.749 5.565 9.441 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.518 7.602 7.674 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -5.050 7.125 9.293 1.00 0.00 H new ATOM 271 N PHE A 18 -4.967 4.392 4.528 1.00 0.00 N ATOM 272 CA PHE A 18 -5.142 4.755 3.130 1.00 0.00 C ATOM 273 C PHE A 18 -6.530 4.346 2.660 1.00 0.00 C ATOM 274 O PHE A 18 -7.160 3.476 3.255 1.00 0.00 O ATOM 275 CB PHE A 18 -4.060 4.151 2.222 1.00 0.00 C ATOM 276 CG PHE A 18 -4.044 2.648 2.122 1.00 0.00 C ATOM 277 CD1 PHE A 18 -3.421 1.879 3.087 1.00 0.00 C ATOM 278 CD2 PHE A 18 -4.646 2.008 1.049 1.00 0.00 C ATOM 279 CE1 PHE A 18 -3.390 0.502 2.983 1.00 0.00 C ATOM 280 CE2 PHE A 18 -4.625 0.633 0.938 1.00 0.00 C ATOM 281 CZ PHE A 18 -3.995 -0.127 1.910 1.00 0.00 C ATOM 0 H PHE A 18 -4.744 3.411 4.694 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.038 5.838 3.058 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.185 4.560 1.220 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.086 4.482 2.582 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.953 2.361 3.933 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.139 2.595 0.288 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.892 -0.085 3.741 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -5.098 0.150 0.096 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.976 -1.204 1.830 1.00 0.00 H new ATOM 291 N LEU A 19 -7.015 4.987 1.611 1.00 0.00 N ATOM 292 CA LEU A 19 -8.342 4.696 1.096 1.00 0.00 C ATOM 293 C LEU A 19 -8.292 3.810 -0.145 1.00 0.00 C ATOM 294 O LEU A 19 -7.723 4.187 -1.175 1.00 0.00 O ATOM 295 CB LEU A 19 -9.063 5.997 0.761 1.00 0.00 C ATOM 296 CG LEU A 19 -10.551 5.848 0.441 1.00 0.00 C ATOM 297 CD1 LEU A 19 -11.342 5.532 1.699 1.00 0.00 C ATOM 298 CD2 LEU A 19 -11.083 7.107 -0.222 1.00 0.00 C ATOM 0 H LEU A 19 -6.511 5.711 1.100 1.00 0.00 H new ATOM 0 HA LEU A 19 -8.883 4.155 1.872 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.955 6.682 1.602 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.568 6.460 -0.093 1.00 0.00 H new ATOM 0 HG LEU A 19 -10.669 5.017 -0.254 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -12.398 5.430 1.449 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -10.980 4.599 2.132 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -11.216 6.340 2.420 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -12.143 6.982 -0.442 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -10.949 7.956 0.449 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -10.539 7.288 -1.149 1.00 0.00 H new ATOM 310 N PHE A 20 -8.913 2.643 -0.048 1.00 0.00 N ATOM 311 CA PHE A 20 -8.969 1.709 -1.156 1.00 0.00 C ATOM 312 C PHE A 20 -10.417 1.369 -1.456 1.00 0.00 C ATOM 313 O PHE A 20 -11.040 0.598 -0.724 1.00 0.00 O ATOM 314 CB PHE A 20 -8.222 0.429 -0.817 1.00 0.00 C ATOM 315 CG PHE A 20 -7.952 -0.442 -2.002 1.00 0.00 C ATOM 316 CD1 PHE A 20 -7.312 0.042 -3.131 1.00 0.00 C ATOM 317 CD2 PHE A 20 -8.340 -1.763 -1.969 1.00 0.00 C ATOM 318 CE1 PHE A 20 -7.067 -0.795 -4.206 1.00 0.00 C ATOM 319 CE2 PHE A 20 -8.101 -2.603 -3.035 1.00 0.00 C ATOM 320 CZ PHE A 20 -7.462 -2.120 -4.158 1.00 0.00 C ATOM 0 H PHE A 20 -9.388 2.322 0.796 1.00 0.00 H new ATOM 0 HA PHE A 20 -8.502 2.173 -2.025 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -7.275 0.686 -0.343 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -8.801 -0.136 -0.086 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -7.003 1.076 -3.173 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -8.840 -2.147 -1.092 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -6.567 -0.413 -5.084 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -8.413 -3.636 -2.991 1.00 0.00 H new ATOM 0 HZ PHE A 20 -7.271 -2.774 -4.996 1.00 0.00 H new ATOM 330 N ASN A 21 -10.947 1.947 -2.523 1.00 0.00 N ATOM 331 CA ASN A 21 -12.335 1.716 -2.926 1.00 0.00 C ATOM 332 C ASN A 21 -13.314 2.015 -1.786 1.00 0.00 C ATOM 333 O ASN A 21 -14.320 1.323 -1.620 1.00 0.00 O ATOM 334 CB ASN A 21 -12.523 0.280 -3.423 1.00 0.00 C ATOM 335 CG ASN A 21 -11.861 0.028 -4.765 1.00 0.00 C ATOM 336 OD1 ASN A 21 -11.826 -1.104 -5.243 1.00 0.00 O ATOM 337 ND2 ASN A 21 -11.342 1.079 -5.391 1.00 0.00 N ATOM 0 H ASN A 21 -10.436 2.585 -3.133 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.554 2.404 -3.743 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -12.113 -0.411 -2.686 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -13.589 0.065 -3.503 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -10.895 0.962 -6.300 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -11.390 2.003 -4.962 1.00 0.00 H new ATOM 344 N GLY A 22 -13.025 3.059 -1.013 1.00 0.00 N ATOM 345 CA GLY A 22 -13.904 3.441 0.083 1.00 0.00 C ATOM 346 C GLY A 22 -13.585 2.761 1.404 1.00 0.00 C ATOM 347 O GLY A 22 -14.264 3.000 2.403 1.00 0.00 O ATOM 0 H GLY A 22 -12.199 3.647 -1.125 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -13.847 4.521 0.220 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -14.933 3.209 -0.193 1.00 0.00 H new ATOM 351 N LYS A 23 -12.562 1.923 1.422 1.00 0.00 N ATOM 352 CA LYS A 23 -12.181 1.230 2.646 1.00 0.00 C ATOM 353 C LYS A 23 -10.814 1.711 3.116 1.00 0.00 C ATOM 354 O LYS A 23 -9.847 1.680 2.360 1.00 0.00 O ATOM 355 CB LYS A 23 -12.160 -0.290 2.420 1.00 0.00 C ATOM 356 CG LYS A 23 -11.978 -1.096 3.697 1.00 0.00 C ATOM 357 CD LYS A 23 -11.938 -2.592 3.410 1.00 0.00 C ATOM 358 CE LYS A 23 -11.761 -3.408 4.688 1.00 0.00 C ATOM 359 NZ LYS A 23 -11.689 -4.871 4.424 1.00 0.00 N ATOM 0 H LYS A 23 -11.983 1.706 0.611 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.919 1.455 3.416 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -13.092 -0.590 1.941 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.354 -0.534 1.729 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.054 -0.794 4.191 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.794 -0.878 4.386 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -12.860 -2.892 2.912 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.120 -2.809 2.723 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.851 -3.088 5.196 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -12.592 -3.204 5.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.569 -5.380 5.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.567 -5.184 3.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.881 -5.072 3.801 1.00 0.00 H new ATOM 373 N GLU A 24 -10.741 2.166 4.357 1.00 0.00 N ATOM 374 CA GLU A 24 -9.486 2.656 4.906 1.00 0.00 C ATOM 375 C GLU A 24 -8.714 1.536 5.590 1.00 0.00 C ATOM 376 O GLU A 24 -9.280 0.760 6.365 1.00 0.00 O ATOM 377 CB GLU A 24 -9.741 3.788 5.901 1.00 0.00 C ATOM 378 CG GLU A 24 -10.416 5.005 5.301 1.00 0.00 C ATOM 379 CD GLU A 24 -10.593 6.119 6.306 1.00 0.00 C ATOM 380 OE1 GLU A 24 -9.580 6.589 6.860 1.00 0.00 O ATOM 381 OE2 GLU A 24 -11.745 6.526 6.548 1.00 0.00 O ATOM 0 H GLU A 24 -11.531 2.206 5.000 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.888 3.036 4.078 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -10.359 3.408 6.715 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.790 4.093 6.338 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.824 5.368 4.461 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -11.390 4.719 4.905 1.00 0.00 H new ATOM 388 N TYR A 25 -7.420 1.460 5.306 1.00 0.00 N ATOM 389 CA TYR A 25 -6.566 0.442 5.900 1.00 0.00 C ATOM 390 C TYR A 25 -5.463 1.078 6.728 1.00 0.00 C ATOM 391 O TYR A 25 -4.675 1.879 6.222 1.00 0.00 O ATOM 392 CB TYR A 25 -5.914 -0.429 4.832 1.00 0.00 C ATOM 393 CG TYR A 25 -6.877 -1.201 3.960 1.00 0.00 C ATOM 394 CD1 TYR A 25 -7.532 -0.586 2.904 1.00 0.00 C ATOM 395 CD2 TYR A 25 -7.120 -2.549 4.189 1.00 0.00 C ATOM 396 CE1 TYR A 25 -8.402 -1.293 2.094 1.00 0.00 C ATOM 397 CE2 TYR A 25 -7.991 -3.260 3.384 1.00 0.00 C ATOM 398 CZ TYR A 25 -8.625 -2.629 2.340 1.00 0.00 C ATOM 399 OH TYR A 25 -9.482 -3.339 1.533 1.00 0.00 O ATOM 0 H TYR A 25 -6.939 2.093 4.667 1.00 0.00 H new ATOM 0 HA TYR A 25 -7.204 -0.173 6.534 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -5.298 0.205 4.194 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.244 -1.136 5.321 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.360 0.463 2.711 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.622 -3.049 5.007 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.903 -0.800 1.274 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.173 -4.307 3.575 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.047 -4.168 1.244 1.00 0.00 H new ATOM 409 N ASN A 26 -5.388 0.687 7.988 1.00 0.00 N ATOM 410 CA ASN A 26 -4.352 1.178 8.893 1.00 0.00 C ATOM 411 C ASN A 26 -3.182 0.216 8.890 1.00 0.00 C ATOM 412 O ASN A 26 -2.314 0.270 9.754 1.00 0.00 O ATOM 413 CB ASN A 26 -4.889 1.345 10.313 1.00 0.00 C ATOM 414 CG ASN A 26 -5.379 2.750 10.579 1.00 0.00 C ATOM 415 OD1 ASN A 26 -4.584 3.685 10.732 1.00 0.00 O ATOM 416 ND2 ASN A 26 -6.688 2.917 10.609 1.00 0.00 N ATOM 0 H ASN A 26 -6.036 0.025 8.415 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.024 2.157 8.543 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.705 0.641 10.476 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.105 1.095 11.027 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.080 3.846 10.763 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.307 2.117 10.478 1.00 0.00 H new ATOM 423 N SER A 27 -3.176 -0.661 7.900 1.00 0.00 N ATOM 424 CA SER A 27 -2.129 -1.648 7.735 1.00 0.00 C ATOM 425 C SER A 27 -2.029 -2.041 6.266 1.00 0.00 C ATOM 426 O SER A 27 -2.836 -1.597 5.443 1.00 0.00 O ATOM 427 CB SER A 27 -2.419 -2.884 8.593 1.00 0.00 C ATOM 428 OG SER A 27 -3.716 -3.403 8.325 1.00 0.00 O ATOM 0 H SER A 27 -3.903 -0.706 7.186 1.00 0.00 H new ATOM 0 HA SER A 27 -1.181 -1.219 8.060 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.670 -3.651 8.396 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.339 -2.624 9.649 1.00 0.00 H new ATOM 0 HG SER A 27 -3.875 -4.192 8.884 1.00 0.00 H new ATOM 434 N CYS A 28 -1.060 -2.876 5.939 1.00 0.00 N ATOM 435 CA CYS A 28 -0.883 -3.335 4.569 1.00 0.00 C ATOM 436 C CYS A 28 -1.902 -4.433 4.270 1.00 0.00 C ATOM 437 O CYS A 28 -2.211 -5.254 5.137 1.00 0.00 O ATOM 438 CB CYS A 28 0.546 -3.838 4.365 1.00 0.00 C ATOM 439 SG CYS A 28 1.824 -2.607 4.776 1.00 0.00 S ATOM 0 H CYS A 28 -0.382 -3.252 6.602 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.048 -2.508 3.878 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.700 -4.726 4.978 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.669 -4.143 3.326 1.00 0.00 H new ATOM 444 N THR A 29 -2.452 -4.435 3.064 1.00 0.00 N ATOM 445 CA THR A 29 -3.454 -5.418 2.696 1.00 0.00 C ATOM 446 C THR A 29 -3.080 -6.127 1.399 1.00 0.00 C ATOM 447 O THR A 29 -2.248 -5.637 0.641 1.00 0.00 O ATOM 448 CB THR A 29 -4.823 -4.733 2.559 1.00 0.00 C ATOM 449 OG1 THR A 29 -5.851 -5.689 2.357 1.00 0.00 O ATOM 450 CG2 THR A 29 -4.907 -3.738 1.415 1.00 0.00 C ATOM 0 H THR A 29 -2.221 -3.768 2.328 1.00 0.00 H new ATOM 0 HA THR A 29 -3.506 -6.172 3.482 1.00 0.00 H new ATOM 0 HB THR A 29 -4.952 -4.193 3.497 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.583 -5.521 2.987 1.00 0.00 H new ATOM 0 HG21 THR A 29 -5.904 -3.299 1.387 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.168 -2.950 1.563 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.709 -4.249 0.473 1.00 0.00 H new ATOM 458 N ASP A 30 -3.705 -7.277 1.141 1.00 0.00 N ATOM 459 CA ASP A 30 -3.438 -8.028 -0.080 1.00 0.00 C ATOM 460 C ASP A 30 -4.582 -7.840 -1.055 1.00 0.00 C ATOM 461 O ASP A 30 -4.630 -8.479 -2.107 1.00 0.00 O ATOM 462 CB ASP A 30 -3.260 -9.517 0.187 1.00 0.00 C ATOM 463 CG ASP A 30 -3.137 -9.876 1.647 1.00 0.00 C ATOM 464 OD1 ASP A 30 -2.194 -9.407 2.306 1.00 0.00 O ATOM 465 OD2 ASP A 30 -3.994 -10.635 2.139 1.00 0.00 O ATOM 0 H ASP A 30 -4.395 -7.704 1.759 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.507 -7.645 -0.498 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.109 -10.054 -0.237 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.369 -9.864 -0.337 1.00 0.00 H new ATOM 470 N THR A 31 -5.515 -6.976 -0.677 1.00 0.00 N ATOM 471 CA THR A 31 -6.690 -6.694 -1.489 1.00 0.00 C ATOM 472 C THR A 31 -6.271 -6.154 -2.848 1.00 0.00 C ATOM 473 O THR A 31 -5.333 -5.362 -2.946 1.00 0.00 O ATOM 474 CB THR A 31 -7.575 -5.680 -0.776 1.00 0.00 C ATOM 475 OG1 THR A 31 -7.781 -6.053 0.577 1.00 0.00 O ATOM 476 CG2 THR A 31 -8.938 -5.507 -1.405 1.00 0.00 C ATOM 0 H THR A 31 -5.479 -6.453 0.198 1.00 0.00 H new ATOM 0 HA THR A 31 -7.250 -7.617 -1.637 1.00 0.00 H new ATOM 0 HB THR A 31 -7.035 -4.737 -0.856 1.00 0.00 H new ATOM 0 HG1 THR A 31 -7.079 -5.659 1.136 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.508 -4.769 -0.841 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.823 -5.167 -2.434 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.467 -6.460 -1.395 1.00 0.00 H new ATOM 484 N GLY A 32 -6.944 -6.598 -3.892 1.00 0.00 N ATOM 485 CA GLY A 32 -6.600 -6.161 -5.222 1.00 0.00 C ATOM 486 C GLY A 32 -5.509 -7.033 -5.819 1.00 0.00 C ATOM 487 O GLY A 32 -5.500 -7.307 -7.017 1.00 0.00 O ATOM 0 H GLY A 32 -7.723 -7.254 -3.842 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.484 -6.193 -5.859 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.266 -5.124 -5.192 1.00 0.00 H new ATOM 491 N ARG A 33 -4.599 -7.484 -4.956 1.00 0.00 N ATOM 492 CA ARG A 33 -3.494 -8.348 -5.350 1.00 0.00 C ATOM 493 C ARG A 33 -3.964 -9.794 -5.437 1.00 0.00 C ATOM 494 O ARG A 33 -4.938 -10.180 -4.786 1.00 0.00 O ATOM 495 CB ARG A 33 -2.349 -8.255 -4.333 1.00 0.00 C ATOM 496 CG ARG A 33 -1.729 -6.875 -4.210 1.00 0.00 C ATOM 497 CD ARG A 33 -1.119 -6.398 -5.520 1.00 0.00 C ATOM 498 NE ARG A 33 -0.118 -7.324 -6.051 1.00 0.00 N ATOM 499 CZ ARG A 33 0.684 -7.037 -7.076 1.00 0.00 C ATOM 500 NH1 ARG A 33 0.662 -5.822 -7.622 1.00 0.00 N ATOM 501 NH2 ARG A 33 1.515 -7.962 -7.536 1.00 0.00 N ATOM 0 H ARG A 33 -4.610 -7.258 -3.961 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.137 -8.019 -6.326 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.722 -8.561 -3.355 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.571 -8.965 -4.614 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.490 -6.165 -3.886 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.959 -6.892 -3.438 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.911 -6.265 -6.257 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.659 -5.422 -5.367 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.029 -8.240 -5.612 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.031 -5.110 -7.256 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.277 -5.604 -8.406 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.538 -8.887 -7.106 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.132 -7.749 -8.320 1.00 0.00 H new ATOM 515 N SER A 34 -3.270 -10.589 -6.232 1.00 0.00 N ATOM 516 CA SER A 34 -3.615 -11.991 -6.393 1.00 0.00 C ATOM 517 C SER A 34 -2.543 -12.869 -5.758 1.00 0.00 C ATOM 518 O SER A 34 -2.741 -14.063 -5.525 1.00 0.00 O ATOM 519 CB SER A 34 -3.763 -12.325 -7.878 1.00 0.00 C ATOM 520 OG SER A 34 -4.606 -11.381 -8.526 1.00 0.00 O ATOM 0 H SER A 34 -2.463 -10.287 -6.777 1.00 0.00 H new ATOM 0 HA SER A 34 -4.565 -12.183 -5.894 1.00 0.00 H new ATOM 0 HB2 SER A 34 -2.782 -12.330 -8.354 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.177 -13.327 -7.991 1.00 0.00 H new ATOM 0 HG SER A 34 -4.686 -11.611 -9.475 1.00 0.00 H new ATOM 526 N ASP A 35 -1.391 -12.260 -5.502 1.00 0.00 N ATOM 527 CA ASP A 35 -0.253 -12.945 -4.918 1.00 0.00 C ATOM 528 C ASP A 35 -0.308 -12.953 -3.402 1.00 0.00 C ATOM 529 O ASP A 35 0.603 -13.456 -2.743 1.00 0.00 O ATOM 530 CB ASP A 35 1.041 -12.266 -5.359 1.00 0.00 C ATOM 531 CG ASP A 35 0.856 -11.244 -6.461 1.00 0.00 C ATOM 532 OD1 ASP A 35 0.231 -10.194 -6.197 1.00 0.00 O ATOM 533 OD2 ASP A 35 1.329 -11.487 -7.586 1.00 0.00 O ATOM 0 H ASP A 35 -1.223 -11.273 -5.696 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.284 -13.977 -5.267 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.495 -11.777 -4.497 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.742 -13.029 -5.699 1.00 0.00 H new ATOM 538 N GLY A 36 -1.354 -12.362 -2.858 1.00 0.00 N ATOM 539 CA GLY A 36 -1.489 -12.267 -1.418 1.00 0.00 C ATOM 540 C GLY A 36 -0.362 -11.446 -0.830 1.00 0.00 C ATOM 541 O GLY A 36 0.149 -11.738 0.253 1.00 0.00 O ATOM 0 H GLY A 36 -2.118 -11.943 -3.388 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.447 -11.812 -1.166 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.485 -13.265 -0.980 1.00 0.00 H new ATOM 545 N PHE A 37 0.044 -10.434 -1.583 1.00 0.00 N ATOM 546 CA PHE A 37 1.135 -9.558 -1.188 1.00 0.00 C ATOM 547 C PHE A 37 0.573 -8.313 -0.510 1.00 0.00 C ATOM 548 O PHE A 37 -0.317 -7.654 -1.054 1.00 0.00 O ATOM 549 CB PHE A 37 1.948 -9.173 -2.431 1.00 0.00 C ATOM 550 CG PHE A 37 3.427 -9.034 -2.203 1.00 0.00 C ATOM 551 CD1 PHE A 37 3.966 -9.073 -0.930 1.00 0.00 C ATOM 552 CD2 PHE A 37 4.280 -8.856 -3.280 1.00 0.00 C ATOM 553 CE1 PHE A 37 5.328 -8.938 -0.736 1.00 0.00 C ATOM 554 CE2 PHE A 37 5.640 -8.718 -3.094 1.00 0.00 C ATOM 555 CZ PHE A 37 6.166 -8.758 -1.817 1.00 0.00 C ATOM 0 H PHE A 37 -0.373 -10.198 -2.483 1.00 0.00 H new ATOM 0 HA PHE A 37 1.787 -10.073 -0.482 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.783 -9.926 -3.202 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.565 -8.229 -2.820 1.00 0.00 H new ATOM 0 HD1 PHE A 37 3.316 -9.210 -0.079 1.00 0.00 H new ATOM 0 HD2 PHE A 37 3.874 -8.825 -4.280 1.00 0.00 H new ATOM 0 HE1 PHE A 37 5.737 -8.973 0.263 1.00 0.00 H new ATOM 0 HE2 PHE A 37 6.292 -8.579 -3.944 1.00 0.00 H new ATOM 0 HZ PHE A 37 7.230 -8.649 -1.666 1.00 0.00 H new ATOM 565 N LEU A 38 1.088 -7.993 0.675 1.00 0.00 N ATOM 566 CA LEU A 38 0.616 -6.828 1.417 1.00 0.00 C ATOM 567 C LEU A 38 1.214 -5.544 0.858 1.00 0.00 C ATOM 568 O LEU A 38 2.431 -5.428 0.693 1.00 0.00 O ATOM 569 CB LEU A 38 0.958 -6.934 2.900 1.00 0.00 C ATOM 570 CG LEU A 38 0.195 -7.995 3.704 1.00 0.00 C ATOM 571 CD1 LEU A 38 0.828 -9.367 3.547 1.00 0.00 C ATOM 572 CD2 LEU A 38 0.138 -7.593 5.166 1.00 0.00 C ATOM 0 H LEU A 38 1.827 -8.521 1.139 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.468 -6.800 1.306 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.025 -7.139 2.990 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.780 -5.963 3.362 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.821 -8.057 3.314 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.264 -10.096 4.129 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.817 -9.655 2.496 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.857 -9.336 3.904 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.405 -8.351 5.731 1.00 0.00 H new ATOM 0 HD22 LEU A 38 1.151 -7.504 5.559 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.373 -6.635 5.260 1.00 0.00 H new ATOM 584 N TRP A 39 0.350 -4.582 0.571 1.00 0.00 N ATOM 585 CA TRP A 39 0.781 -3.305 0.029 1.00 0.00 C ATOM 586 C TRP A 39 0.050 -2.151 0.702 1.00 0.00 C ATOM 587 O TRP A 39 -0.908 -2.353 1.450 1.00 0.00 O ATOM 588 CB TRP A 39 0.534 -3.255 -1.489 1.00 0.00 C ATOM 589 CG TRP A 39 -0.917 -3.341 -1.875 1.00 0.00 C ATOM 590 CD1 TRP A 39 -1.677 -4.469 -1.985 1.00 0.00 C ATOM 591 CD2 TRP A 39 -1.787 -2.245 -2.186 1.00 0.00 C ATOM 592 NE1 TRP A 39 -2.957 -4.139 -2.343 1.00 0.00 N ATOM 593 CE2 TRP A 39 -3.050 -2.783 -2.477 1.00 0.00 C ATOM 594 CE3 TRP A 39 -1.621 -0.861 -2.252 1.00 0.00 C ATOM 595 CZ2 TRP A 39 -4.136 -1.986 -2.818 1.00 0.00 C ATOM 596 CZ3 TRP A 39 -2.700 -0.072 -2.595 1.00 0.00 C ATOM 597 CH2 TRP A 39 -3.943 -0.638 -2.874 1.00 0.00 C ATOM 0 H TRP A 39 -0.658 -4.664 0.706 1.00 0.00 H new ATOM 0 HA TRP A 39 1.849 -3.204 0.224 1.00 0.00 H new ATOM 0 HB2 TRP A 39 0.950 -2.328 -1.884 1.00 0.00 H new ATOM 0 HB3 TRP A 39 1.075 -4.075 -1.962 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.321 -5.474 -1.815 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -3.720 -4.801 -2.487 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -0.662 -0.414 -2.038 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -5.101 -2.421 -3.032 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -2.580 1.000 -2.648 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -4.769 0.004 -3.140 1.00 0.00 H new ATOM 608 N CYS A 40 0.503 -0.945 0.413 1.00 0.00 N ATOM 609 CA CYS A 40 -0.096 0.264 0.948 1.00 0.00 C ATOM 610 C CYS A 40 0.122 1.381 -0.061 1.00 0.00 C ATOM 611 O CYS A 40 1.036 1.293 -0.880 1.00 0.00 O ATOM 612 CB CYS A 40 0.540 0.635 2.291 1.00 0.00 C ATOM 613 SG CYS A 40 2.210 1.362 2.157 1.00 0.00 S ATOM 0 H CYS A 40 1.299 -0.776 -0.201 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.161 0.106 1.118 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.111 1.342 2.805 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.594 -0.258 2.913 1.00 0.00 H new ATOM 618 N SER A 41 -0.691 2.422 -0.026 1.00 0.00 N ATOM 619 CA SER A 41 -0.514 3.517 -0.965 1.00 0.00 C ATOM 620 C SER A 41 0.263 4.655 -0.310 1.00 0.00 C ATOM 621 O SER A 41 0.289 4.775 0.919 1.00 0.00 O ATOM 622 CB SER A 41 -1.862 4.013 -1.493 1.00 0.00 C ATOM 623 OG SER A 41 -2.735 4.352 -0.434 1.00 0.00 O ATOM 0 H SER A 41 -1.466 2.533 0.628 1.00 0.00 H new ATOM 0 HA SER A 41 0.060 3.149 -1.815 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.707 4.882 -2.132 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.319 3.241 -2.111 1.00 0.00 H new ATOM 0 HG SER A 41 -2.628 5.301 -0.213 1.00 0.00 H new ATOM 629 N THR A 42 0.903 5.480 -1.126 1.00 0.00 N ATOM 630 CA THR A 42 1.678 6.600 -0.621 1.00 0.00 C ATOM 631 C THR A 42 0.752 7.756 -0.276 1.00 0.00 C ATOM 632 O THR A 42 0.975 8.496 0.680 1.00 0.00 O ATOM 633 CB THR A 42 2.687 7.036 -1.680 1.00 0.00 C ATOM 634 OG1 THR A 42 3.262 5.905 -2.303 1.00 0.00 O ATOM 635 CG2 THR A 42 3.813 7.869 -1.128 1.00 0.00 C ATOM 0 H THR A 42 0.900 5.393 -2.142 1.00 0.00 H new ATOM 0 HA THR A 42 2.211 6.296 0.280 1.00 0.00 H new ATOM 0 HB THR A 42 2.123 7.644 -2.388 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.015 6.187 -2.863 1.00 0.00 H new ATOM 0 HG21 THR A 42 4.492 8.144 -1.935 1.00 0.00 H new ATOM 0 HG22 THR A 42 3.408 8.772 -0.672 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.356 7.295 -0.377 1.00 0.00 H new ATOM 643 N THR A 43 -0.287 7.899 -1.074 1.00 0.00 N ATOM 644 CA THR A 43 -1.258 8.950 -0.886 1.00 0.00 C ATOM 645 C THR A 43 -2.479 8.420 -0.146 1.00 0.00 C ATOM 646 O THR A 43 -2.485 7.281 0.327 1.00 0.00 O ATOM 647 CB THR A 43 -1.642 9.503 -2.251 1.00 0.00 C ATOM 648 OG1 THR A 43 -2.176 8.469 -3.063 1.00 0.00 O ATOM 649 CG2 THR A 43 -0.469 10.107 -2.998 1.00 0.00 C ATOM 0 H THR A 43 -0.479 7.289 -1.869 1.00 0.00 H new ATOM 0 HA THR A 43 -0.831 9.749 -0.280 1.00 0.00 H new ATOM 0 HB THR A 43 -2.376 10.286 -2.061 1.00 0.00 H new ATOM 0 HG1 THR A 43 -3.094 8.696 -3.320 1.00 0.00 H new ATOM 0 HG21 THR A 43 -0.807 10.484 -3.963 1.00 0.00 H new ATOM 0 HG22 THR A 43 -0.050 10.927 -2.415 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.295 9.345 -3.153 1.00 0.00 H new ATOM 657 N TYR A 44 -3.511 9.243 -0.045 1.00 0.00 N ATOM 658 CA TYR A 44 -4.727 8.841 0.638 1.00 0.00 C ATOM 659 C TYR A 44 -5.545 7.913 -0.251 1.00 0.00 C ATOM 660 O TYR A 44 -5.739 6.745 0.072 1.00 0.00 O ATOM 661 CB TYR A 44 -5.567 10.061 1.026 1.00 0.00 C ATOM 662 CG TYR A 44 -6.594 9.784 2.115 1.00 0.00 C ATOM 663 CD1 TYR A 44 -6.646 8.553 2.766 1.00 0.00 C ATOM 664 CD2 TYR A 44 -7.498 10.764 2.505 1.00 0.00 C ATOM 665 CE1 TYR A 44 -7.571 8.310 3.766 1.00 0.00 C ATOM 666 CE2 TYR A 44 -8.421 10.527 3.507 1.00 0.00 C ATOM 667 CZ TYR A 44 -8.455 9.302 4.131 1.00 0.00 C ATOM 668 OH TYR A 44 -9.373 9.077 5.132 1.00 0.00 O ATOM 0 H TYR A 44 -3.530 10.189 -0.426 1.00 0.00 H new ATOM 0 HA TYR A 44 -4.445 8.313 1.549 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -4.901 10.856 1.362 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -6.083 10.431 0.140 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -5.952 7.775 2.485 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -7.480 11.727 2.017 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -7.600 7.349 4.257 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -9.114 11.302 3.799 1.00 0.00 H new ATOM 0 HH TYR A 44 -9.164 8.233 5.584 1.00 0.00 H new ATOM 678 N ASN A 45 -6.021 8.432 -1.373 1.00 0.00 N ATOM 679 CA ASN A 45 -6.812 7.625 -2.292 1.00 0.00 C ATOM 680 C ASN A 45 -5.909 7.030 -3.371 1.00 0.00 C ATOM 681 O ASN A 45 -5.377 7.753 -4.213 1.00 0.00 O ATOM 682 CB ASN A 45 -7.923 8.478 -2.931 1.00 0.00 C ATOM 683 CG ASN A 45 -9.012 7.709 -3.627 1.00 0.00 C ATOM 684 OD1 ASN A 45 -10.052 8.277 -3.949 1.00 0.00 O ATOM 685 ND2 ASN A 45 -8.809 6.450 -3.915 1.00 0.00 N ATOM 0 H ASN A 45 -5.876 9.398 -1.668 1.00 0.00 H new ATOM 0 HA ASN A 45 -7.279 6.812 -1.737 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.377 9.093 -2.154 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.466 9.158 -3.650 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.522 5.920 -4.417 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -7.938 5.998 -3.638 1.00 0.00 H new ATOM 692 N PHE A 46 -5.733 5.714 -3.333 1.00 0.00 N ATOM 693 CA PHE A 46 -4.885 5.010 -4.297 1.00 0.00 C ATOM 694 C PHE A 46 -5.409 5.129 -5.731 1.00 0.00 C ATOM 695 O PHE A 46 -4.630 5.194 -6.677 1.00 0.00 O ATOM 696 CB PHE A 46 -4.789 3.533 -3.907 1.00 0.00 C ATOM 697 CG PHE A 46 -4.052 2.689 -4.917 1.00 0.00 C ATOM 698 CD1 PHE A 46 -2.700 2.895 -5.177 1.00 0.00 C ATOM 699 CD2 PHE A 46 -4.713 1.693 -5.619 1.00 0.00 C ATOM 700 CE1 PHE A 46 -2.034 2.124 -6.110 1.00 0.00 C ATOM 701 CE2 PHE A 46 -4.050 0.922 -6.551 1.00 0.00 C ATOM 702 CZ PHE A 46 -2.710 1.137 -6.798 1.00 0.00 C ATOM 0 H PHE A 46 -6.169 5.106 -2.640 1.00 0.00 H new ATOM 0 HA PHE A 46 -3.900 5.476 -4.270 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -4.287 3.452 -2.943 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -5.795 3.134 -3.777 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -2.165 3.667 -4.643 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -5.762 1.518 -5.433 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -0.985 2.294 -6.301 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.580 0.149 -7.088 1.00 0.00 H new ATOM 0 HZ PHE A 46 -2.191 0.534 -7.528 1.00 0.00 H new ATOM 712 N GLU A 47 -6.726 5.122 -5.879 1.00 0.00 N ATOM 713 CA GLU A 47 -7.372 5.188 -7.193 1.00 0.00 C ATOM 714 C GLU A 47 -6.921 6.391 -8.035 1.00 0.00 C ATOM 715 O GLU A 47 -6.672 6.256 -9.231 1.00 0.00 O ATOM 716 CB GLU A 47 -8.888 5.249 -7.009 1.00 0.00 C ATOM 717 CG GLU A 47 -9.675 4.799 -8.228 1.00 0.00 C ATOM 718 CD GLU A 47 -11.162 5.021 -8.080 1.00 0.00 C ATOM 719 OE1 GLU A 47 -11.751 4.505 -7.110 1.00 0.00 O ATOM 720 OE2 GLU A 47 -11.743 5.717 -8.934 1.00 0.00 O ATOM 0 H GLU A 47 -7.380 5.071 -5.098 1.00 0.00 H new ATOM 0 HA GLU A 47 -7.075 4.290 -7.734 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.166 4.626 -6.159 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -9.173 6.272 -6.762 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -9.317 5.338 -9.105 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.486 3.740 -8.406 1.00 0.00 H new ATOM 727 N LYS A 48 -6.866 7.565 -7.425 1.00 0.00 N ATOM 728 CA LYS A 48 -6.501 8.783 -8.148 1.00 0.00 C ATOM 729 C LYS A 48 -4.993 8.945 -8.367 1.00 0.00 C ATOM 730 O LYS A 48 -4.569 9.404 -9.427 1.00 0.00 O ATOM 731 CB LYS A 48 -7.048 10.020 -7.429 1.00 0.00 C ATOM 732 CG LYS A 48 -6.704 10.077 -5.946 1.00 0.00 C ATOM 733 CD LYS A 48 -7.179 11.371 -5.308 1.00 0.00 C ATOM 734 CE LYS A 48 -6.433 12.579 -5.858 1.00 0.00 C ATOM 735 NZ LYS A 48 -6.906 13.847 -5.240 1.00 0.00 N ATOM 0 H LYS A 48 -7.068 7.705 -6.435 1.00 0.00 H new ATOM 0 HA LYS A 48 -6.955 8.686 -9.134 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -6.658 10.913 -7.917 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -8.132 10.043 -7.541 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -7.160 9.230 -5.434 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -5.626 9.983 -5.819 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -8.248 11.492 -5.484 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -7.038 11.317 -4.228 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -5.365 12.461 -5.675 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -6.568 12.629 -6.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -6.375 14.647 -5.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -7.920 13.972 -5.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -6.754 13.810 -4.212 1.00 0.00 H new ATOM 749 N ASP A 49 -4.188 8.621 -7.363 1.00 0.00 N ATOM 750 CA ASP A 49 -2.739 8.796 -7.475 1.00 0.00 C ATOM 751 C ASP A 49 -2.043 7.598 -8.113 1.00 0.00 C ATOM 752 O ASP A 49 -1.254 7.761 -9.042 1.00 0.00 O ATOM 753 CB ASP A 49 -2.145 9.093 -6.103 1.00 0.00 C ATOM 754 CG ASP A 49 -2.492 10.485 -5.631 1.00 0.00 C ATOM 755 OD1 ASP A 49 -1.913 11.451 -6.165 1.00 0.00 O ATOM 756 OD2 ASP A 49 -3.349 10.617 -4.735 1.00 0.00 O ATOM 0 H ASP A 49 -4.505 8.240 -6.471 1.00 0.00 H new ATOM 0 HA ASP A 49 -2.568 9.642 -8.140 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -2.512 8.363 -5.382 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -1.061 8.983 -6.144 1.00 0.00 H new ATOM 761 N GLY A 50 -2.338 6.405 -7.628 1.00 0.00 N ATOM 762 CA GLY A 50 -1.736 5.208 -8.183 1.00 0.00 C ATOM 763 C GLY A 50 -0.401 4.849 -7.557 1.00 0.00 C ATOM 764 O GLY A 50 0.264 3.911 -7.996 1.00 0.00 O ATOM 0 H GLY A 50 -2.986 6.241 -6.857 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -2.424 4.373 -8.054 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -1.599 5.345 -9.256 1.00 0.00 H new ATOM 768 N LYS A 51 -0.004 5.588 -6.530 1.00 0.00 N ATOM 769 CA LYS A 51 1.259 5.325 -5.856 1.00 0.00 C ATOM 770 C LYS A 51 1.103 4.240 -4.804 1.00 0.00 C ATOM 771 O LYS A 51 0.248 4.338 -3.922 1.00 0.00 O ATOM 772 CB LYS A 51 1.791 6.604 -5.247 1.00 0.00 C ATOM 773 CG LYS A 51 2.325 7.546 -6.293 1.00 0.00 C ATOM 774 CD LYS A 51 2.416 8.942 -5.756 1.00 0.00 C ATOM 775 CE LYS A 51 3.066 9.880 -6.761 1.00 0.00 C ATOM 776 NZ LYS A 51 2.953 11.304 -6.347 1.00 0.00 N ATOM 0 H LYS A 51 -0.535 6.370 -6.147 1.00 0.00 H new ATOM 0 HA LYS A 51 1.978 4.963 -6.590 1.00 0.00 H new ATOM 0 HB2 LYS A 51 0.996 7.097 -4.687 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.582 6.366 -4.536 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.310 7.213 -6.620 1.00 0.00 H new ATOM 0 HG3 LYS A 51 1.676 7.530 -7.169 1.00 0.00 H new ATOM 0 HD2 LYS A 51 1.418 9.305 -5.510 1.00 0.00 H new ATOM 0 HD3 LYS A 51 2.992 8.941 -4.831 1.00 0.00 H new ATOM 0 HE2 LYS A 51 4.118 9.618 -6.874 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.598 9.748 -7.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 3.409 11.910 -7.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 1.949 11.563 -6.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 3.422 11.437 -5.428 1.00 0.00 H new ATOM 790 N TYR A 52 1.913 3.199 -4.916 1.00 0.00 N ATOM 791 CA TYR A 52 1.845 2.076 -3.991 1.00 0.00 C ATOM 792 C TYR A 52 3.209 1.416 -3.809 1.00 0.00 C ATOM 793 O TYR A 52 4.154 1.690 -4.551 1.00 0.00 O ATOM 794 CB TYR A 52 0.871 1.026 -4.526 1.00 0.00 C ATOM 795 CG TYR A 52 1.367 0.365 -5.794 1.00 0.00 C ATOM 796 CD1 TYR A 52 1.431 1.068 -6.992 1.00 0.00 C ATOM 797 CD2 TYR A 52 1.806 -0.952 -5.783 1.00 0.00 C ATOM 798 CE1 TYR A 52 1.910 0.478 -8.143 1.00 0.00 C ATOM 799 CE2 TYR A 52 2.285 -1.550 -6.932 1.00 0.00 C ATOM 800 CZ TYR A 52 2.335 -0.830 -8.108 1.00 0.00 C ATOM 801 OH TYR A 52 2.818 -1.420 -9.252 1.00 0.00 O ATOM 0 H TYR A 52 2.627 3.107 -5.639 1.00 0.00 H new ATOM 0 HA TYR A 52 1.508 2.463 -3.029 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.708 0.264 -3.763 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.094 1.495 -4.719 1.00 0.00 H new ATOM 0 HD1 TYR A 52 1.099 2.095 -7.022 1.00 0.00 H new ATOM 0 HD2 TYR A 52 1.772 -1.517 -4.863 1.00 0.00 H new ATOM 0 HE1 TYR A 52 1.951 1.039 -9.065 1.00 0.00 H new ATOM 0 HE2 TYR A 52 2.619 -2.577 -6.910 1.00 0.00 H new ATOM 0 HH TYR A 52 3.077 -2.345 -9.059 1.00 0.00 H new ATOM 811 N GLY A 53 3.279 0.520 -2.837 1.00 0.00 N ATOM 812 CA GLY A 53 4.491 -0.216 -2.560 1.00 0.00 C ATOM 813 C GLY A 53 4.212 -1.403 -1.681 1.00 0.00 C ATOM 814 O GLY A 53 3.188 -1.440 -0.994 1.00 0.00 O ATOM 0 H GLY A 53 2.498 0.287 -2.223 1.00 0.00 H new ATOM 0 HA2 GLY A 53 4.940 -0.549 -3.496 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.215 0.438 -2.074 1.00 0.00 H new ATOM 818 N PHE A 54 5.093 -2.387 -1.707 1.00 0.00 N ATOM 819 CA PHE A 54 4.890 -3.579 -0.907 1.00 0.00 C ATOM 820 C PHE A 54 5.631 -3.477 0.417 1.00 0.00 C ATOM 821 O PHE A 54 6.686 -2.844 0.501 1.00 0.00 O ATOM 822 CB PHE A 54 5.289 -4.827 -1.687 1.00 0.00 C ATOM 823 CG PHE A 54 4.563 -4.948 -3.001 1.00 0.00 C ATOM 824 CD1 PHE A 54 5.043 -4.320 -4.142 1.00 0.00 C ATOM 825 CD2 PHE A 54 3.385 -5.670 -3.088 1.00 0.00 C ATOM 826 CE1 PHE A 54 4.365 -4.414 -5.341 1.00 0.00 C ATOM 827 CE2 PHE A 54 2.703 -5.769 -4.288 1.00 0.00 C ATOM 828 CZ PHE A 54 3.194 -5.139 -5.415 1.00 0.00 C ATOM 0 H PHE A 54 5.946 -2.385 -2.267 1.00 0.00 H new ATOM 0 HA PHE A 54 3.828 -3.664 -0.677 1.00 0.00 H new ATOM 0 HB2 PHE A 54 6.363 -4.808 -1.871 1.00 0.00 H new ATOM 0 HB3 PHE A 54 5.085 -5.710 -1.081 1.00 0.00 H new ATOM 0 HD1 PHE A 54 5.959 -3.750 -4.091 1.00 0.00 H new ATOM 0 HD2 PHE A 54 2.994 -6.162 -2.209 1.00 0.00 H new ATOM 0 HE1 PHE A 54 4.751 -3.920 -6.220 1.00 0.00 H new ATOM 0 HE2 PHE A 54 1.787 -6.339 -4.343 1.00 0.00 H new ATOM 0 HZ PHE A 54 2.662 -5.214 -6.352 1.00 0.00 H new ATOM 838 N CYS A 55 5.035 -4.057 1.455 1.00 0.00 N ATOM 839 CA CYS A 55 5.595 -3.989 2.804 1.00 0.00 C ATOM 840 C CYS A 55 6.429 -5.217 3.205 1.00 0.00 C ATOM 841 O CYS A 55 7.578 -5.060 3.618 1.00 0.00 O ATOM 842 CB CYS A 55 4.466 -3.781 3.823 1.00 0.00 C ATOM 843 SG CYS A 55 3.115 -2.709 3.215 1.00 0.00 S ATOM 0 H CYS A 55 4.162 -4.581 1.389 1.00 0.00 H new ATOM 0 HA CYS A 55 6.282 -3.143 2.802 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.052 -4.752 4.097 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.883 -3.345 4.731 1.00 0.00 H new