USER MOD reduce.3.24.130724 H: found=0, std=0, add=403, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 403 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 Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 162:sc= -0.0773 (180deg=-0.494) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= -0.0193 X(o=-0.019,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 GLN : amide:sc= -0.0362 K(o=-0.036,f=-4.5!) USER MOD Single : A 23 ASN : amide:sc= -1.09 K(o=-1.1,f=-3.2) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -147:sc= 0.124 (180deg=-0.493) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.174 K(o=-0.17,f=-2.2!) USER MOD Single : A 46 GLN : amide:sc= -1.05 K(o=-1,f=-2.2) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 -16.690 2.977 1.876 1.00 72.24 N ATOM 2 CA ASP A 2 -16.691 4.379 2.277 1.00 22.22 C ATOM 3 C ASP A 2 -15.407 4.731 3.023 1.00 63.33 C ATOM 4 O ASP A 2 -15.435 5.443 4.027 1.00 10.22 O ATOM 5 CB ASP A 2 -17.905 4.679 3.158 1.00 51.21 C ATOM 6 CG ASP A 2 -19.205 4.656 2.378 1.00 14.23 C ATOM 7 OD1 ASP A 2 -19.254 5.265 1.289 1.00 51.40 O ATOM 8 OD2 ASP A 2 -20.173 4.030 2.857 1.00 14.52 O ATOM 0 HA ASP A 2 -16.746 4.989 1.376 1.00 22.22 H new ATOM 0 HB2 ASP A 2 -17.955 3.947 3.964 1.00 51.21 H new ATOM 0 HB3 ASP A 2 -17.780 5.657 3.623 1.00 51.21 H new ATOM 13 N CYS A 3 -14.283 4.225 2.526 1.00 11.32 N ATOM 14 CA CYS A 3 -12.988 4.485 3.145 1.00 35.43 C ATOM 15 C CYS A 3 -12.095 5.300 2.216 1.00 63.25 C ATOM 16 O CYS A 3 -12.441 5.545 1.060 1.00 25.13 O ATOM 17 CB CYS A 3 -12.300 3.166 3.506 1.00 10.40 C ATOM 18 SG CYS A 3 -13.404 1.936 4.272 1.00 4.33 S ATOM 0 H CYS A 3 -14.243 3.633 1.697 1.00 11.32 H new ATOM 0 HA CYS A 3 -13.156 5.061 4.055 1.00 35.43 H new ATOM 0 HB2 CYS A 3 -11.866 2.736 2.603 1.00 10.40 H new ATOM 0 HB3 CYS A 3 -11.476 3.373 4.189 1.00 10.40 H new ATOM 23 N LYS A 4 -10.943 5.719 2.729 1.00 20.41 N ATOM 24 CA LYS A 4 -9.997 6.505 1.947 1.00 50.43 C ATOM 25 C LYS A 4 -8.707 5.727 1.709 1.00 22.12 C ATOM 26 O LYS A 4 -8.037 5.313 2.656 1.00 51.14 O ATOM 27 CB LYS A 4 -9.686 7.823 2.660 1.00 40.22 C ATOM 28 CG LYS A 4 -8.384 8.464 2.212 1.00 23.12 C ATOM 29 CD LYS A 4 -8.446 9.979 2.309 1.00 45.32 C ATOM 30 CE LYS A 4 -9.356 10.569 1.242 1.00 33.40 C ATOM 31 NZ LYS A 4 -9.115 12.026 1.050 1.00 64.51 N ATOM 0 H LYS A 4 -10.642 5.527 3.684 1.00 20.41 H new ATOM 0 HA LYS A 4 -10.454 6.720 0.981 1.00 50.43 H new ATOM 0 HB2 LYS A 4 -10.504 8.522 2.486 1.00 40.22 H new ATOM 0 HB3 LYS A 4 -9.642 7.644 3.734 1.00 40.22 H new ATOM 0 HG2 LYS A 4 -7.564 8.092 2.827 1.00 23.12 H new ATOM 0 HG3 LYS A 4 -8.169 8.173 1.184 1.00 23.12 H new ATOM 0 HD2 LYS A 4 -8.807 10.267 3.296 1.00 45.32 H new ATOM 0 HD3 LYS A 4 -7.443 10.393 2.203 1.00 45.32 H new ATOM 0 HE2 LYS A 4 -9.195 10.047 0.299 1.00 33.40 H new ATOM 0 HE3 LYS A 4 -10.397 10.407 1.522 1.00 33.40 H new ATOM 0 HZ1 LYS A 4 -9.755 12.390 0.315 1.00 64.51 H new ATOM 0 HZ2 LYS A 4 -9.293 12.528 1.943 1.00 64.51 H new ATOM 0 HZ3 LYS A 4 -8.129 12.179 0.757 1.00 64.51 H new ATOM 45 N ARG A 5 -8.364 5.532 0.441 1.00 62.25 N ATOM 46 CA ARG A 5 -7.153 4.803 0.079 1.00 12.24 C ATOM 47 C ARG A 5 -6.299 5.614 -0.891 1.00 11.34 C ATOM 48 O ARG A 5 -6.793 6.524 -1.557 1.00 50.35 O ATOM 49 CB ARG A 5 -7.512 3.454 -0.546 1.00 55.33 C ATOM 50 CG ARG A 5 -8.461 3.563 -1.729 1.00 4.44 C ATOM 51 CD ARG A 5 -7.713 3.865 -3.017 1.00 63.33 C ATOM 52 NE ARG A 5 -8.404 3.335 -4.189 1.00 33.32 N ATOM 53 CZ ARG A 5 -7.828 3.179 -5.375 1.00 73.14 C ATOM 54 NH1 ARG A 5 -6.556 3.512 -5.547 1.00 71.14 N ATOM 55 NH2 ARG A 5 -8.524 2.691 -6.394 1.00 20.53 N ATOM 0 H ARG A 5 -8.907 5.868 -0.354 1.00 62.25 H new ATOM 0 HA ARG A 5 -6.576 4.633 0.988 1.00 12.24 H new ATOM 0 HB2 ARG A 5 -6.597 2.958 -0.870 1.00 55.33 H new ATOM 0 HB3 ARG A 5 -7.966 2.820 0.216 1.00 55.33 H new ATOM 0 HG2 ARG A 5 -9.016 2.631 -1.839 1.00 4.44 H new ATOM 0 HG3 ARG A 5 -9.192 4.349 -1.539 1.00 4.44 H new ATOM 0 HD2 ARG A 5 -7.595 4.943 -3.123 1.00 63.33 H new ATOM 0 HD3 ARG A 5 -6.711 3.438 -2.963 1.00 63.33 H new ATOM 0 HE ARG A 5 -9.384 3.070 -4.091 1.00 33.32 H new ATOM 0 HH11 ARG A 5 -6.018 3.889 -4.767 1.00 71.14 H new ATOM 0 HH12 ARG A 5 -6.116 3.391 -6.459 1.00 71.14 H new ATOM 0 HH21 ARG A 5 -9.503 2.435 -6.267 1.00 20.53 H new ATOM 0 HH22 ARG A 5 -8.080 2.572 -7.304 1.00 20.53 H new ATOM 69 N LYS A 6 -5.016 5.279 -0.964 1.00 44.42 N ATOM 70 CA LYS A 6 -4.093 5.975 -1.852 1.00 23.21 C ATOM 71 C LYS A 6 -2.820 5.159 -2.061 1.00 24.11 C ATOM 72 O LYS A 6 -2.363 4.461 -1.155 1.00 43.03 O ATOM 73 CB LYS A 6 -3.742 7.350 -1.281 1.00 44.12 C ATOM 74 CG LYS A 6 -2.846 8.176 -2.189 1.00 33.22 C ATOM 75 CD LYS A 6 -3.193 9.653 -2.120 1.00 40.53 C ATOM 76 CE LYS A 6 -4.254 10.025 -3.146 1.00 63.24 C ATOM 77 NZ LYS A 6 -5.631 9.812 -2.622 1.00 42.45 N ATOM 0 H LYS A 6 -4.591 4.529 -0.418 1.00 44.42 H new ATOM 0 HA LYS A 6 -4.584 6.104 -2.817 1.00 23.21 H new ATOM 0 HB2 LYS A 6 -4.663 7.902 -1.094 1.00 44.12 H new ATOM 0 HB3 LYS A 6 -3.248 7.219 -0.318 1.00 44.12 H new ATOM 0 HG2 LYS A 6 -1.804 8.032 -1.902 1.00 33.22 H new ATOM 0 HG3 LYS A 6 -2.945 7.826 -3.216 1.00 33.22 H new ATOM 0 HD2 LYS A 6 -3.551 9.897 -1.120 1.00 40.53 H new ATOM 0 HD3 LYS A 6 -2.295 10.247 -2.291 1.00 40.53 H new ATOM 0 HE2 LYS A 6 -4.132 11.070 -3.432 1.00 63.24 H new ATOM 0 HE3 LYS A 6 -4.112 9.429 -4.047 1.00 63.24 H new ATOM 0 HZ1 LYS A 6 -6.310 10.345 -3.202 1.00 42.45 H new ATOM 0 HZ2 LYS A 6 -5.864 8.799 -2.660 1.00 42.45 H new ATOM 0 HZ3 LYS A 6 -5.683 10.143 -1.637 1.00 42.45 H new ATOM 91 N VAL A 7 -2.251 5.253 -3.258 1.00 53.44 N ATOM 92 CA VAL A 7 -1.030 4.527 -3.585 1.00 32.52 C ATOM 93 C VAL A 7 0.200 5.408 -3.400 1.00 42.22 C ATOM 94 O VAL A 7 0.222 6.560 -3.835 1.00 32.23 O ATOM 95 CB VAL A 7 -1.059 4.002 -5.032 1.00 51.21 C ATOM 96 CG1 VAL A 7 -1.189 5.155 -6.016 1.00 61.33 C ATOM 97 CG2 VAL A 7 0.185 3.178 -5.325 1.00 5.02 C ATOM 0 H VAL A 7 -2.617 5.826 -4.019 1.00 53.44 H new ATOM 0 HA VAL A 7 -0.973 3.680 -2.901 1.00 32.52 H new ATOM 0 HB VAL A 7 -1.930 3.357 -5.148 1.00 51.21 H new ATOM 0 HG11 VAL A 7 -1.208 4.765 -7.034 1.00 61.33 H new ATOM 0 HG12 VAL A 7 -2.113 5.699 -5.819 1.00 61.33 H new ATOM 0 HG13 VAL A 7 -0.340 5.829 -5.902 1.00 61.33 H new ATOM 0 HG21 VAL A 7 0.147 2.815 -6.352 1.00 5.02 H new ATOM 0 HG22 VAL A 7 1.072 3.798 -5.191 1.00 5.02 H new ATOM 0 HG23 VAL A 7 0.229 2.330 -4.642 1.00 5.02 H new ATOM 107 N TYR A 8 1.222 4.860 -2.752 1.00 51.31 N ATOM 108 CA TYR A 8 2.456 5.597 -2.507 1.00 74.34 C ATOM 109 C TYR A 8 3.580 5.091 -3.407 1.00 30.13 C ATOM 110 O TYR A 8 4.315 4.174 -3.041 1.00 73.31 O ATOM 111 CB TYR A 8 2.866 5.473 -1.039 1.00 41.41 C ATOM 112 CG TYR A 8 2.974 6.802 -0.326 1.00 74.32 C ATOM 113 CD1 TYR A 8 3.652 7.869 -0.901 1.00 54.04 C ATOM 114 CD2 TYR A 8 2.395 6.990 0.923 1.00 3.40 C ATOM 115 CE1 TYR A 8 3.753 9.085 -0.254 1.00 21.24 C ATOM 116 CE2 TYR A 8 2.491 8.203 1.579 1.00 55.34 C ATOM 117 CZ TYR A 8 3.170 9.247 0.986 1.00 53.11 C ATOM 118 OH TYR A 8 3.267 10.456 1.635 1.00 42.21 O ATOM 0 H TYR A 8 1.220 3.908 -2.387 1.00 51.31 H new ATOM 0 HA TYR A 8 2.275 6.647 -2.738 1.00 74.34 H new ATOM 0 HB2 TYR A 8 2.139 4.849 -0.519 1.00 41.41 H new ATOM 0 HB3 TYR A 8 3.826 4.960 -0.981 1.00 41.41 H new ATOM 0 HD1 TYR A 8 4.109 7.746 -1.872 1.00 54.04 H new ATOM 0 HD2 TYR A 8 1.861 6.175 1.389 1.00 3.40 H new ATOM 0 HE1 TYR A 8 4.285 9.904 -0.716 1.00 21.24 H new ATOM 0 HE2 TYR A 8 2.037 8.333 2.550 1.00 55.34 H new ATOM 0 HH TYR A 8 2.802 10.403 2.496 1.00 42.21 H new ATOM 128 N GLU A 9 3.706 5.696 -4.583 1.00 44.21 N ATOM 129 CA GLU A 9 4.740 5.307 -5.535 1.00 22.25 C ATOM 130 C GLU A 9 6.128 5.651 -5.002 1.00 4.34 C ATOM 131 O GLU A 9 7.137 5.149 -5.494 1.00 15.21 O ATOM 132 CB GLU A 9 4.513 5.999 -6.881 1.00 21.32 C ATOM 133 CG GLU A 9 4.649 7.510 -6.818 1.00 13.41 C ATOM 134 CD GLU A 9 4.845 8.135 -8.186 1.00 52.12 C ATOM 135 OE1 GLU A 9 5.865 7.827 -8.838 1.00 11.23 O ATOM 136 OE2 GLU A 9 3.980 8.932 -8.605 1.00 12.25 O ATOM 0 H GLU A 9 3.105 6.457 -4.900 1.00 44.21 H new ATOM 0 HA GLU A 9 4.680 4.228 -5.675 1.00 22.25 H new ATOM 0 HB2 GLU A 9 5.227 5.608 -7.606 1.00 21.32 H new ATOM 0 HB3 GLU A 9 3.517 5.747 -7.246 1.00 21.32 H new ATOM 0 HG2 GLU A 9 3.758 7.932 -6.354 1.00 13.41 H new ATOM 0 HG3 GLU A 9 5.494 7.769 -6.180 1.00 13.41 H new ATOM 143 N ASN A 10 6.170 6.514 -3.991 1.00 1.23 N ATOM 144 CA ASN A 10 7.433 6.928 -3.391 1.00 30.15 C ATOM 145 C ASN A 10 8.171 5.731 -2.797 1.00 62.02 C ATOM 146 O ASN A 10 9.380 5.785 -2.571 1.00 13.52 O ATOM 147 CB ASN A 10 7.186 7.978 -2.305 1.00 74.30 C ATOM 148 CG ASN A 10 7.415 9.391 -2.805 1.00 44.02 C ATOM 149 OD1 ASN A 10 8.102 10.185 -2.162 1.00 42.43 O ATOM 150 ND2 ASN A 10 6.839 9.711 -3.958 1.00 55.24 N ATOM 0 H ASN A 10 5.344 6.940 -3.571 1.00 1.23 H new ATOM 0 HA ASN A 10 8.053 7.364 -4.174 1.00 30.15 H new ATOM 0 HB2 ASN A 10 6.163 7.886 -1.940 1.00 74.30 H new ATOM 0 HB3 ASN A 10 7.845 7.784 -1.459 1.00 74.30 H new ATOM 0 HD21 ASN A 10 6.958 10.647 -4.345 1.00 55.24 H new ATOM 0 HD22 ASN A 10 6.278 9.020 -4.457 1.00 55.24 H new ATOM 157 N TYR A 11 7.436 4.653 -2.550 1.00 52.45 N ATOM 158 CA TYR A 11 8.020 3.444 -1.983 1.00 1.01 C ATOM 159 C TYR A 11 8.397 2.454 -3.080 1.00 30.11 C ATOM 160 O TYR A 11 7.812 2.435 -4.163 1.00 22.50 O ATOM 161 CB TYR A 11 7.041 2.790 -1.006 1.00 25.25 C ATOM 162 CG TYR A 11 7.134 3.337 0.402 1.00 51.25 C ATOM 163 CD1 TYR A 11 8.356 3.424 1.055 1.00 4.31 C ATOM 164 CD2 TYR A 11 5.999 3.768 1.076 1.00 13.24 C ATOM 165 CE1 TYR A 11 8.446 3.924 2.340 1.00 33.32 C ATOM 166 CE2 TYR A 11 6.078 4.271 2.360 1.00 32.32 C ATOM 167 CZ TYR A 11 7.304 4.345 2.989 1.00 53.31 C ATOM 168 OH TYR A 11 7.389 4.844 4.269 1.00 73.14 O ATOM 0 H TYR A 11 6.435 4.592 -2.734 1.00 52.45 H new ATOM 0 HA TYR A 11 8.926 3.726 -1.447 1.00 1.01 H new ATOM 0 HB2 TYR A 11 6.025 2.930 -1.375 1.00 25.25 H new ATOM 0 HB3 TYR A 11 7.227 1.716 -0.983 1.00 25.25 H new ATOM 0 HD1 TYR A 11 9.252 3.095 0.550 1.00 4.31 H new ATOM 0 HD2 TYR A 11 5.038 3.709 0.588 1.00 13.24 H new ATOM 0 HE1 TYR A 11 9.405 3.985 2.833 1.00 33.32 H new ATOM 0 HE2 TYR A 11 5.186 4.604 2.869 1.00 32.32 H new ATOM 0 HH TYR A 11 6.495 5.097 4.582 1.00 73.14 H new ATOM 178 N PRO A 12 9.399 1.609 -2.795 1.00 4.45 N ATOM 179 CA PRO A 12 9.878 0.599 -3.744 1.00 10.04 C ATOM 180 C PRO A 12 8.865 -0.521 -3.958 1.00 4.22 C ATOM 181 O PRO A 12 8.131 -0.889 -3.042 1.00 74.15 O ATOM 182 CB PRO A 12 11.143 0.056 -3.074 1.00 71.32 C ATOM 183 CG PRO A 12 10.939 0.304 -1.620 1.00 33.42 C ATOM 184 CD PRO A 12 10.143 1.576 -1.524 1.00 63.23 C ATOM 0 HA PRO A 12 10.051 1.019 -4.735 1.00 10.04 H new ATOM 0 HB2 PRO A 12 11.275 -1.006 -3.280 1.00 71.32 H new ATOM 0 HB3 PRO A 12 12.035 0.565 -3.441 1.00 71.32 H new ATOM 0 HG2 PRO A 12 10.407 -0.525 -1.154 1.00 33.42 H new ATOM 0 HG3 PRO A 12 11.894 0.401 -1.103 1.00 33.42 H new ATOM 0 HD2 PRO A 12 9.472 1.566 -0.665 1.00 63.23 H new ATOM 0 HD3 PRO A 12 10.789 2.447 -1.414 1.00 63.23 H new ATOM 192 N VAL A 13 8.834 -1.058 -5.173 1.00 12.14 N ATOM 193 CA VAL A 13 7.911 -2.137 -5.507 1.00 25.11 C ATOM 194 C VAL A 13 8.281 -3.422 -4.774 1.00 10.50 C ATOM 195 O VAL A 13 7.480 -4.353 -4.689 1.00 13.54 O ATOM 196 CB VAL A 13 7.894 -2.411 -7.023 1.00 42.31 C ATOM 197 CG1 VAL A 13 6.836 -3.449 -7.365 1.00 63.45 C ATOM 198 CG2 VAL A 13 7.657 -1.122 -7.794 1.00 3.22 C ATOM 0 H VAL A 13 9.436 -0.764 -5.942 1.00 12.14 H new ATOM 0 HA VAL A 13 6.919 -1.815 -5.192 1.00 25.11 H new ATOM 0 HB VAL A 13 8.866 -2.808 -7.315 1.00 42.31 H new ATOM 0 HG11 VAL A 13 6.838 -3.630 -8.440 1.00 63.45 H new ATOM 0 HG12 VAL A 13 7.055 -4.379 -6.840 1.00 63.45 H new ATOM 0 HG13 VAL A 13 5.855 -3.083 -7.061 1.00 63.45 H new ATOM 0 HG21 VAL A 13 7.648 -1.334 -8.863 1.00 3.22 H new ATOM 0 HG22 VAL A 13 6.698 -0.694 -7.501 1.00 3.22 H new ATOM 0 HG23 VAL A 13 8.454 -0.413 -7.571 1.00 3.22 H new ATOM 208 N SER A 14 9.500 -3.466 -4.245 1.00 52.25 N ATOM 209 CA SER A 14 9.977 -4.638 -3.522 1.00 5.23 C ATOM 210 C SER A 14 9.058 -4.964 -2.349 1.00 74.30 C ATOM 211 O SER A 14 8.849 -6.131 -2.014 1.00 53.53 O ATOM 212 CB SER A 14 11.403 -4.406 -3.018 1.00 24.23 C ATOM 213 OG SER A 14 12.351 -4.633 -4.046 1.00 12.42 O ATOM 0 H SER A 14 10.175 -2.703 -4.304 1.00 52.25 H new ATOM 0 HA SER A 14 9.975 -5.484 -4.209 1.00 5.23 H new ATOM 0 HB2 SER A 14 11.500 -3.385 -2.649 1.00 24.23 H new ATOM 0 HB3 SER A 14 11.607 -5.069 -2.178 1.00 24.23 H new ATOM 0 HG SER A 14 13.254 -4.476 -3.699 1.00 12.42 H new ATOM 219 N LYS A 15 8.510 -3.926 -1.729 1.00 2.35 N ATOM 220 CA LYS A 15 7.611 -4.098 -0.593 1.00 64.44 C ATOM 221 C LYS A 15 6.389 -4.922 -0.988 1.00 3.31 C ATOM 222 O LYS A 15 5.869 -5.701 -0.189 1.00 31.14 O ATOM 223 CB LYS A 15 7.169 -2.736 -0.054 1.00 41.13 C ATOM 224 CG LYS A 15 8.313 -1.753 0.127 1.00 70.32 C ATOM 225 CD LYS A 15 9.427 -2.344 0.974 1.00 72.20 C ATOM 226 CE LYS A 15 10.199 -1.262 1.713 1.00 14.31 C ATOM 227 NZ LYS A 15 11.572 -1.709 2.078 1.00 31.24 N ATOM 0 H LYS A 15 8.672 -2.954 -1.994 1.00 2.35 H new ATOM 0 HA LYS A 15 8.151 -4.632 0.189 1.00 64.44 H new ATOM 0 HB2 LYS A 15 6.436 -2.305 -0.736 1.00 41.13 H new ATOM 0 HB3 LYS A 15 6.669 -2.879 0.904 1.00 41.13 H new ATOM 0 HG2 LYS A 15 8.708 -1.469 -0.849 1.00 70.32 H new ATOM 0 HG3 LYS A 15 7.941 -0.843 0.597 1.00 70.32 H new ATOM 0 HD2 LYS A 15 9.005 -3.047 1.693 1.00 72.20 H new ATOM 0 HD3 LYS A 15 10.109 -2.909 0.338 1.00 72.20 H new ATOM 0 HE2 LYS A 15 10.262 -0.370 1.089 1.00 14.31 H new ATOM 0 HE3 LYS A 15 9.657 -0.982 2.616 1.00 14.31 H new ATOM 0 HZ1 LYS A 15 12.065 -0.943 2.580 1.00 31.24 H new ATOM 0 HZ2 LYS A 15 11.513 -2.545 2.694 1.00 31.24 H new ATOM 0 HZ3 LYS A 15 12.099 -1.952 1.215 1.00 31.24 H new ATOM 241 N CYS A 16 5.937 -4.745 -2.224 1.00 74.44 N ATOM 242 CA CYS A 16 4.777 -5.472 -2.726 1.00 12.20 C ATOM 243 C CYS A 16 4.977 -6.979 -2.588 1.00 41.01 C ATOM 244 O CYS A 16 4.013 -7.736 -2.483 1.00 0.31 O ATOM 245 CB CYS A 16 4.518 -5.113 -4.190 1.00 71.43 C ATOM 246 SG CYS A 16 3.138 -6.030 -4.949 1.00 31.34 S ATOM 0 H CYS A 16 6.356 -4.104 -2.897 1.00 74.44 H new ATOM 0 HA CYS A 16 3.912 -5.182 -2.129 1.00 12.20 H new ATOM 0 HB2 CYS A 16 4.312 -4.045 -4.260 1.00 71.43 H new ATOM 0 HB3 CYS A 16 5.425 -5.301 -4.765 1.00 71.43 H new ATOM 251 N GLN A 17 6.236 -7.405 -2.589 1.00 4.14 N ATOM 252 CA GLN A 17 6.563 -8.820 -2.464 1.00 23.50 C ATOM 253 C GLN A 17 6.107 -9.367 -1.114 1.00 42.13 C ATOM 254 O GLN A 17 5.928 -10.575 -0.951 1.00 5.31 O ATOM 255 CB GLN A 17 8.068 -9.034 -2.633 1.00 21.53 C ATOM 256 CG GLN A 17 8.637 -8.390 -3.886 1.00 22.32 C ATOM 257 CD GLN A 17 8.143 -9.051 -5.158 1.00 4.23 C ATOM 258 OE1 GLN A 17 7.218 -8.562 -5.807 1.00 44.41 O ATOM 259 NE2 GLN A 17 8.760 -10.170 -5.522 1.00 22.14 N ATOM 0 H GLN A 17 7.046 -6.791 -2.675 1.00 4.14 H new ATOM 0 HA GLN A 17 6.036 -9.360 -3.251 1.00 23.50 H new ATOM 0 HB2 GLN A 17 8.584 -8.631 -1.761 1.00 21.53 H new ATOM 0 HB3 GLN A 17 8.274 -10.104 -2.659 1.00 21.53 H new ATOM 0 HG2 GLN A 17 8.367 -7.334 -3.902 1.00 22.32 H new ATOM 0 HG3 GLN A 17 9.725 -8.441 -3.854 1.00 22.32 H new ATOM 0 HE21 GLN A 17 9.522 -10.540 -4.954 1.00 22.14 H new ATOM 0 HE22 GLN A 17 8.471 -10.659 -6.369 1.00 22.14 H new ATOM 268 N LEU A 18 5.922 -8.472 -0.152 1.00 21.24 N ATOM 269 CA LEU A 18 5.488 -8.865 1.184 1.00 4.15 C ATOM 270 C LEU A 18 4.118 -8.276 1.507 1.00 1.22 C ATOM 271 O LEU A 18 3.854 -7.106 1.234 1.00 5.35 O ATOM 272 CB LEU A 18 6.509 -8.409 2.230 1.00 71.35 C ATOM 273 CG LEU A 18 7.966 -8.782 1.950 1.00 40.22 C ATOM 274 CD1 LEU A 18 8.900 -8.000 2.860 1.00 71.23 C ATOM 275 CD2 LEU A 18 8.176 -10.278 2.125 1.00 62.55 C ATOM 0 H LEU A 18 6.065 -7.469 -0.271 1.00 21.24 H new ATOM 0 HA LEU A 18 5.412 -9.952 1.208 1.00 4.15 H new ATOM 0 HB2 LEU A 18 6.444 -7.325 2.325 1.00 71.35 H new ATOM 0 HB3 LEU A 18 6.225 -8.831 3.194 1.00 71.35 H new ATOM 0 HG LEU A 18 8.197 -8.522 0.917 1.00 40.22 H new ATOM 0 HD11 LEU A 18 9.932 -8.278 2.647 1.00 71.23 H new ATOM 0 HD12 LEU A 18 8.768 -6.932 2.686 1.00 71.23 H new ATOM 0 HD13 LEU A 18 8.670 -8.229 3.901 1.00 71.23 H new ATOM 0 HD21 LEU A 18 9.218 -10.525 1.922 1.00 62.55 H new ATOM 0 HD22 LEU A 18 7.928 -10.563 3.147 1.00 62.55 H new ATOM 0 HD23 LEU A 18 7.533 -10.819 1.431 1.00 62.55 H new ATOM 287 N ALA A 19 3.250 -9.096 2.091 1.00 31.44 N ATOM 288 CA ALA A 19 1.908 -8.656 2.455 1.00 45.44 C ATOM 289 C ALA A 19 1.888 -8.063 3.859 1.00 13.34 C ATOM 290 O ALA A 19 1.026 -7.248 4.185 1.00 12.42 O ATOM 291 CB ALA A 19 0.928 -9.814 2.354 1.00 60.25 C ATOM 0 H ALA A 19 3.452 -10.069 2.322 1.00 31.44 H new ATOM 0 HA ALA A 19 1.605 -7.877 1.756 1.00 45.44 H new ATOM 0 HB1 ALA A 19 -0.070 -9.471 2.628 1.00 60.25 H new ATOM 0 HB2 ALA A 19 0.914 -10.190 1.331 1.00 60.25 H new ATOM 0 HB3 ALA A 19 1.236 -10.612 3.030 1.00 60.25 H new ATOM 297 N ASN A 20 2.841 -8.478 4.687 1.00 74.12 N ATOM 298 CA ASN A 20 2.930 -7.989 6.058 1.00 42.44 C ATOM 299 C ASN A 20 3.742 -6.698 6.122 1.00 33.34 C ATOM 300 O ASN A 20 3.614 -5.921 7.067 1.00 35.44 O ATOM 301 CB ASN A 20 3.565 -9.050 6.959 1.00 12.01 C ATOM 302 CG ASN A 20 2.627 -10.209 7.236 1.00 20.02 C ATOM 303 OD1 ASN A 20 2.734 -11.269 6.620 1.00 62.24 O ATOM 304 ND2 ASN A 20 1.700 -10.011 8.167 1.00 24.21 N ATOM 0 H ASN A 20 3.563 -9.152 4.432 1.00 74.12 H new ATOM 0 HA ASN A 20 1.920 -7.780 6.411 1.00 42.44 H new ATOM 0 HB2 ASN A 20 4.474 -9.426 6.489 1.00 12.01 H new ATOM 0 HB3 ASN A 20 3.861 -8.592 7.903 1.00 12.01 H new ATOM 0 HD21 ASN A 20 1.040 -10.754 8.396 1.00 24.21 H new ATOM 0 HD22 ASN A 20 1.648 -9.116 8.653 1.00 24.21 H new ATOM 311 N GLN A 21 4.576 -6.478 5.112 1.00 60.55 N ATOM 312 CA GLN A 21 5.408 -5.283 5.054 1.00 30.42 C ATOM 313 C GLN A 21 4.607 -4.086 4.552 1.00 64.32 C ATOM 314 O GLN A 21 4.750 -2.973 5.059 1.00 24.43 O ATOM 315 CB GLN A 21 6.616 -5.520 4.146 1.00 70.13 C ATOM 316 CG GLN A 21 7.700 -4.464 4.289 1.00 43.14 C ATOM 317 CD GLN A 21 8.796 -4.879 5.251 1.00 41.14 C ATOM 318 OE1 GLN A 21 9.347 -5.977 5.147 1.00 54.51 O ATOM 319 NE2 GLN A 21 9.120 -4.003 6.194 1.00 4.34 N ATOM 0 H GLN A 21 4.694 -7.112 4.322 1.00 60.55 H new ATOM 0 HA GLN A 21 5.758 -5.066 6.063 1.00 30.42 H new ATOM 0 HB2 GLN A 21 7.042 -6.498 4.369 1.00 70.13 H new ATOM 0 HB3 GLN A 21 6.281 -5.547 3.109 1.00 70.13 H new ATOM 0 HG2 GLN A 21 8.137 -4.263 3.311 1.00 43.14 H new ATOM 0 HG3 GLN A 21 7.251 -3.533 4.635 1.00 43.14 H new ATOM 0 HE21 GLN A 21 8.638 -3.105 6.244 1.00 4.34 H new ATOM 0 HE22 GLN A 21 9.851 -4.227 6.869 1.00 4.34 H new ATOM 328 N CYS A 22 3.764 -4.322 3.553 1.00 2.51 N ATOM 329 CA CYS A 22 2.940 -3.263 2.981 1.00 25.04 C ATOM 330 C CYS A 22 2.013 -2.666 4.036 1.00 3.41 C ATOM 331 O CYS A 22 2.101 -1.480 4.353 1.00 43.10 O ATOM 332 CB CYS A 22 2.116 -3.804 1.811 1.00 24.43 C ATOM 333 SG CYS A 22 2.420 -2.953 0.230 1.00 5.03 S ATOM 0 H CYS A 22 3.633 -5.237 3.122 1.00 2.51 H new ATOM 0 HA CYS A 22 3.603 -2.478 2.617 1.00 25.04 H new ATOM 0 HB2 CYS A 22 2.333 -4.865 1.688 1.00 24.43 H new ATOM 0 HB3 CYS A 22 1.057 -3.722 2.058 1.00 24.43 H new ATOM 338 N ASN A 23 1.126 -3.495 4.575 1.00 63.20 N ATOM 339 CA ASN A 23 0.183 -3.049 5.594 1.00 23.35 C ATOM 340 C ASN A 23 0.918 -2.461 6.795 1.00 54.24 C ATOM 341 O ASN A 23 0.422 -1.544 7.451 1.00 22.22 O ATOM 342 CB ASN A 23 -0.702 -4.213 6.044 1.00 73.13 C ATOM 343 CG ASN A 23 -0.063 -5.033 7.147 1.00 43.32 C ATOM 344 OD1 ASN A 23 1.017 -5.597 6.971 1.00 72.22 O ATOM 345 ND2 ASN A 23 -0.729 -5.103 8.294 1.00 24.24 N ATOM 0 H ASN A 23 1.040 -4.480 4.323 1.00 63.20 H new ATOM 0 HA ASN A 23 -0.444 -2.272 5.158 1.00 23.35 H new ATOM 0 HB2 ASN A 23 -1.659 -3.825 6.392 1.00 73.13 H new ATOM 0 HB3 ASN A 23 -0.911 -4.858 5.190 1.00 73.13 H new ATOM 0 HD21 ASN A 23 -0.348 -5.640 9.073 1.00 24.24 H new ATOM 0 HD22 ASN A 23 -1.621 -4.619 8.396 1.00 24.24 H new ATOM 352 N TYR A 24 2.102 -2.993 7.076 1.00 51.41 N ATOM 353 CA TYR A 24 2.904 -2.522 8.198 1.00 21.33 C ATOM 354 C TYR A 24 3.303 -1.061 8.010 1.00 71.42 C ATOM 355 O TYR A 24 3.130 -0.238 8.908 1.00 64.03 O ATOM 356 CB TYR A 24 4.157 -3.387 8.355 1.00 34.44 C ATOM 357 CG TYR A 24 5.175 -2.811 9.313 1.00 55.33 C ATOM 358 CD1 TYR A 24 4.799 -2.370 10.576 1.00 11.12 C ATOM 359 CD2 TYR A 24 6.513 -2.704 8.954 1.00 42.25 C ATOM 360 CE1 TYR A 24 5.726 -1.841 11.453 1.00 23.44 C ATOM 361 CE2 TYR A 24 7.447 -2.178 9.825 1.00 75.23 C ATOM 362 CZ TYR A 24 7.048 -1.748 11.073 1.00 62.12 C ATOM 363 OH TYR A 24 7.976 -1.222 11.943 1.00 33.40 O ATOM 0 H TYR A 24 2.528 -3.751 6.542 1.00 51.41 H new ATOM 0 HA TYR A 24 2.299 -2.601 9.101 1.00 21.33 H new ATOM 0 HB2 TYR A 24 3.863 -4.377 8.703 1.00 34.44 H new ATOM 0 HB3 TYR A 24 4.623 -3.517 7.378 1.00 34.44 H new ATOM 0 HD1 TYR A 24 3.764 -2.442 10.877 1.00 11.12 H new ATOM 0 HD2 TYR A 24 6.828 -3.038 7.977 1.00 42.25 H new ATOM 0 HE1 TYR A 24 5.417 -1.502 12.431 1.00 23.44 H new ATOM 0 HE2 TYR A 24 8.483 -2.104 9.530 1.00 75.23 H new ATOM 0 HH TYR A 24 8.861 -1.229 11.521 1.00 33.40 H new ATOM 373 N ASP A 25 3.836 -0.748 6.834 1.00 32.31 N ATOM 374 CA ASP A 25 4.258 0.612 6.524 1.00 52.32 C ATOM 375 C ASP A 25 3.050 1.516 6.293 1.00 5.24 C ATOM 376 O ASP A 25 3.100 2.718 6.562 1.00 74.23 O ATOM 377 CB ASP A 25 5.159 0.621 5.289 1.00 43.12 C ATOM 378 CG ASP A 25 6.589 0.234 5.613 1.00 70.15 C ATOM 379 OD1 ASP A 25 7.148 0.786 6.583 1.00 73.14 O ATOM 380 OD2 ASP A 25 7.148 -0.623 4.896 1.00 15.41 O ATOM 0 H ASP A 25 3.986 -1.418 6.080 1.00 32.31 H new ATOM 0 HA ASP A 25 4.819 0.995 7.376 1.00 52.32 H new ATOM 0 HB2 ASP A 25 4.759 -0.068 4.546 1.00 43.12 H new ATOM 0 HB3 ASP A 25 5.147 1.615 4.841 1.00 43.12 H new ATOM 385 N CYS A 26 1.966 0.932 5.794 1.00 23.23 N ATOM 386 CA CYS A 26 0.746 1.683 5.526 1.00 10.55 C ATOM 387 C CYS A 26 0.080 2.122 6.828 1.00 44.33 C ATOM 388 O CYS A 26 -0.390 3.254 6.947 1.00 52.13 O ATOM 389 CB CYS A 26 -0.228 0.839 4.703 1.00 60.25 C ATOM 390 SG CYS A 26 0.184 0.745 2.931 1.00 42.04 S ATOM 0 H CYS A 26 1.908 -0.061 5.567 1.00 23.23 H new ATOM 0 HA CYS A 26 1.015 2.573 4.957 1.00 10.55 H new ATOM 0 HB2 CYS A 26 -0.254 -0.171 5.113 1.00 60.25 H new ATOM 0 HB3 CYS A 26 -1.231 1.252 4.811 1.00 60.25 H new ATOM 395 N LYS A 27 0.046 1.219 7.801 1.00 15.33 N ATOM 396 CA LYS A 27 -0.560 1.512 9.096 1.00 61.42 C ATOM 397 C LYS A 27 0.383 2.340 9.963 1.00 64.21 C ATOM 398 O LYS A 27 -0.006 2.838 11.020 1.00 12.32 O ATOM 399 CB LYS A 27 -0.924 0.213 9.816 1.00 34.22 C ATOM 400 CG LYS A 27 -1.844 -0.691 9.014 1.00 72.32 C ATOM 401 CD LYS A 27 -1.699 -2.146 9.430 1.00 52.50 C ATOM 402 CE LYS A 27 -2.219 -2.376 10.840 1.00 23.24 C ATOM 403 NZ LYS A 27 -1.776 -3.689 11.386 1.00 11.35 N ATOM 0 H LYS A 27 0.431 0.278 7.719 1.00 15.33 H new ATOM 0 HA LYS A 27 -1.467 2.091 8.923 1.00 61.42 H new ATOM 0 HB2 LYS A 27 -0.009 -0.331 10.051 1.00 34.22 H new ATOM 0 HB3 LYS A 27 -1.403 0.455 10.764 1.00 34.22 H new ATOM 0 HG2 LYS A 27 -2.878 -0.374 9.152 1.00 72.32 H new ATOM 0 HG3 LYS A 27 -1.619 -0.591 7.952 1.00 72.32 H new ATOM 0 HD2 LYS A 27 -2.244 -2.781 8.732 1.00 52.50 H new ATOM 0 HD3 LYS A 27 -0.650 -2.439 9.375 1.00 52.50 H new ATOM 0 HE2 LYS A 27 -1.869 -1.575 11.491 1.00 23.24 H new ATOM 0 HE3 LYS A 27 -3.308 -2.332 10.837 1.00 23.24 H new ATOM 0 HZ1 LYS A 27 -2.151 -3.809 12.349 1.00 11.35 H new ATOM 0 HZ2 LYS A 27 -2.131 -4.455 10.779 1.00 11.35 H new ATOM 0 HZ3 LYS A 27 -0.737 -3.721 11.412 1.00 11.35 H new ATOM 417 N LEU A 28 1.623 2.484 9.510 1.00 71.13 N ATOM 418 CA LEU A 28 2.622 3.253 10.244 1.00 2.31 C ATOM 419 C LEU A 28 2.442 4.749 10.004 1.00 71.22 C ATOM 420 O LEU A 28 2.178 5.509 10.934 1.00 11.44 O ATOM 421 CB LEU A 28 4.031 2.825 9.829 1.00 73.21 C ATOM 422 CG LEU A 28 5.129 3.027 10.874 1.00 54.25 C ATOM 423 CD1 LEU A 28 5.296 4.505 11.192 1.00 61.12 C ATOM 424 CD2 LEU A 28 4.814 2.240 12.138 1.00 0.23 C ATOM 0 H LEU A 28 1.961 2.078 8.637 1.00 71.13 H new ATOM 0 HA LEU A 28 2.487 3.055 11.307 1.00 2.31 H new ATOM 0 HB2 LEU A 28 4.004 1.769 9.559 1.00 73.21 H new ATOM 0 HB3 LEU A 28 4.307 3.377 8.930 1.00 73.21 H new ATOM 0 HG LEU A 28 6.068 2.656 10.464 1.00 54.25 H new ATOM 0 HD11 LEU A 28 6.081 4.630 11.937 1.00 61.12 H new ATOM 0 HD12 LEU A 28 5.568 5.044 10.284 1.00 61.12 H new ATOM 0 HD13 LEU A 28 4.359 4.901 11.582 1.00 61.12 H new ATOM 0 HD21 LEU A 28 5.606 2.396 12.870 1.00 0.23 H new ATOM 0 HD22 LEU A 28 3.865 2.581 12.552 1.00 0.23 H new ATOM 0 HD23 LEU A 28 4.745 1.179 11.898 1.00 0.23 H new ATOM 436 N ASP A 29 2.584 5.163 8.749 1.00 23.24 N ATOM 437 CA ASP A 29 2.435 6.567 8.386 1.00 53.24 C ATOM 438 C ASP A 29 1.010 6.859 7.923 1.00 60.42 C ATOM 439 O ASP A 29 0.362 7.781 8.419 1.00 33.52 O ATOM 440 CB ASP A 29 3.428 6.940 7.284 1.00 22.11 C ATOM 441 CG ASP A 29 4.760 7.406 7.839 1.00 33.21 C ATOM 442 OD1 ASP A 29 4.803 8.505 8.430 1.00 5.01 O ATOM 443 OD2 ASP A 29 5.758 6.672 7.682 1.00 61.01 O ATOM 0 H ASP A 29 2.802 4.546 7.967 1.00 23.24 H new ATOM 0 HA ASP A 29 2.643 7.170 9.270 1.00 53.24 H new ATOM 0 HB2 ASP A 29 3.589 6.078 6.637 1.00 22.11 H new ATOM 0 HB3 ASP A 29 3.000 7.728 6.665 1.00 22.11 H new ATOM 448 N LYS A 30 0.531 6.069 6.968 1.00 15.25 N ATOM 449 CA LYS A 30 -0.817 6.242 6.438 1.00 53.40 C ATOM 450 C LYS A 30 -1.864 5.814 7.462 1.00 42.42 C ATOM 451 O LYS A 30 -3.058 6.051 7.279 1.00 54.33 O ATOM 452 CB LYS A 30 -0.988 5.433 5.150 1.00 3.42 C ATOM 453 CG LYS A 30 -0.786 6.252 3.886 1.00 24.14 C ATOM 454 CD LYS A 30 -2.023 7.063 3.543 1.00 71.43 C ATOM 455 CE LYS A 30 -2.763 6.472 2.352 1.00 54.11 C ATOM 456 NZ LYS A 30 -3.999 5.753 2.768 1.00 21.45 N ATOM 0 H LYS A 30 1.056 5.303 6.545 1.00 15.25 H new ATOM 0 HA LYS A 30 -0.961 7.300 6.218 1.00 53.40 H new ATOM 0 HB2 LYS A 30 -0.279 4.605 5.154 1.00 3.42 H new ATOM 0 HB3 LYS A 30 -1.987 4.997 5.135 1.00 3.42 H new ATOM 0 HG2 LYS A 30 0.064 6.922 4.017 1.00 24.14 H new ATOM 0 HG3 LYS A 30 -0.544 5.588 3.056 1.00 24.14 H new ATOM 0 HD2 LYS A 30 -2.688 7.097 4.406 1.00 71.43 H new ATOM 0 HD3 LYS A 30 -1.736 8.091 3.321 1.00 71.43 H new ATOM 0 HE2 LYS A 30 -3.023 7.268 1.655 1.00 54.11 H new ATOM 0 HE3 LYS A 30 -2.105 5.785 1.820 1.00 54.11 H new ATOM 0 HZ1 LYS A 30 -4.164 4.949 2.130 1.00 21.45 H new ATOM 0 HZ2 LYS A 30 -3.887 5.405 3.742 1.00 21.45 H new ATOM 0 HZ3 LYS A 30 -4.810 6.402 2.723 1.00 21.45 H new ATOM 470 N HIS A 31 -1.408 5.184 8.540 1.00 1.52 N ATOM 471 CA HIS A 31 -2.306 4.726 9.595 1.00 45.04 C ATOM 472 C HIS A 31 -3.455 3.908 9.012 1.00 3.12 C ATOM 473 O HIS A 31 -4.546 3.860 9.579 1.00 3.41 O ATOM 474 CB HIS A 31 -2.858 5.918 10.377 1.00 30.31 C ATOM 475 CG HIS A 31 -1.847 6.571 11.267 1.00 25.43 C ATOM 476 ND1 HIS A 31 -1.445 7.880 11.116 1.00 44.10 N ATOM 477 CD2 HIS A 31 -1.155 6.086 12.327 1.00 54.15 C ATOM 478 CE1 HIS A 31 -0.549 8.174 12.042 1.00 61.41 C ATOM 479 NE2 HIS A 31 -0.356 7.101 12.790 1.00 52.23 N ATOM 0 H HIS A 31 -0.423 4.979 8.706 1.00 1.52 H new ATOM 0 HA HIS A 31 -1.737 4.089 10.273 1.00 45.04 H new ATOM 0 HB2 HIS A 31 -3.242 6.657 9.674 1.00 30.31 H new ATOM 0 HB3 HIS A 31 -3.702 5.586 10.982 1.00 30.31 H new ATOM 0 HD2 HIS A 31 -1.220 5.087 12.732 1.00 54.15 H new ATOM 0 HE1 HIS A 31 -0.058 9.128 12.166 1.00 61.41 H new ATOM 0 HE2 HIS A 31 0.283 7.038 13.583 1.00 52.23 H new ATOM 487 N ALA A 32 -3.202 3.266 7.875 1.00 5.53 N ATOM 488 CA ALA A 32 -4.213 2.450 7.217 1.00 12.33 C ATOM 489 C ALA A 32 -4.667 1.307 8.118 1.00 12.14 C ATOM 490 O ALA A 32 -4.395 1.304 9.319 1.00 14.34 O ATOM 491 CB ALA A 32 -3.679 1.906 5.901 1.00 54.23 C ATOM 0 H ALA A 32 -2.304 3.296 7.391 1.00 5.53 H new ATOM 0 HA ALA A 32 -5.077 3.082 7.012 1.00 12.33 H new ATOM 0 HB1 ALA A 32 -4.446 1.298 5.421 1.00 54.23 H new ATOM 0 HB2 ALA A 32 -3.411 2.735 5.247 1.00 54.23 H new ATOM 0 HB3 ALA A 32 -2.797 1.294 6.091 1.00 54.23 H new ATOM 497 N ARG A 33 -5.361 0.336 7.532 1.00 12.33 N ATOM 498 CA ARG A 33 -5.855 -0.811 8.283 1.00 65.53 C ATOM 499 C ARG A 33 -5.503 -2.117 7.574 1.00 12.41 C ATOM 500 O ARG A 33 -5.140 -3.104 8.213 1.00 14.43 O ATOM 501 CB ARG A 33 -7.370 -0.712 8.471 1.00 60.45 C ATOM 502 CG ARG A 33 -7.915 -1.656 9.530 1.00 71.43 C ATOM 503 CD ARG A 33 -7.978 -0.988 10.893 1.00 12.31 C ATOM 504 NE ARG A 33 -8.669 -1.816 11.878 1.00 44.11 N ATOM 505 CZ ARG A 33 -8.765 -1.501 13.165 1.00 65.31 C ATOM 506 NH1 ARG A 33 -8.218 -0.382 13.621 1.00 62.43 N ATOM 507 NH2 ARG A 33 -9.409 -2.307 14.000 1.00 41.52 N ATOM 0 H ARG A 33 -5.594 0.322 6.539 1.00 12.33 H new ATOM 0 HA ARG A 33 -5.374 -0.807 9.261 1.00 65.53 H new ATOM 0 HB2 ARG A 33 -7.628 0.312 8.742 1.00 60.45 H new ATOM 0 HB3 ARG A 33 -7.860 -0.924 7.521 1.00 60.45 H new ATOM 0 HG2 ARG A 33 -8.911 -1.991 9.242 1.00 71.43 H new ATOM 0 HG3 ARG A 33 -7.284 -2.543 9.587 1.00 71.43 H new ATOM 0 HD2 ARG A 33 -6.966 -0.779 11.241 1.00 12.31 H new ATOM 0 HD3 ARG A 33 -8.489 -0.029 10.803 1.00 12.31 H new ATOM 0 HE ARG A 33 -9.101 -2.683 11.560 1.00 44.11 H new ATOM 0 HH11 ARG A 33 -7.722 0.240 12.983 1.00 62.43 H new ATOM 0 HH12 ARG A 33 -8.294 -0.143 14.610 1.00 62.43 H new ATOM 0 HH21 ARG A 33 -9.831 -3.169 13.654 1.00 41.52 H new ATOM 0 HH22 ARG A 33 -9.482 -2.065 14.988 1.00 41.52 H new ATOM 521 N SER A 34 -5.615 -2.113 6.250 1.00 15.12 N ATOM 522 CA SER A 34 -5.314 -3.297 5.454 1.00 31.01 C ATOM 523 C SER A 34 -4.439 -2.939 4.257 1.00 61.20 C ATOM 524 O SER A 34 -4.627 -3.462 3.158 1.00 4.33 O ATOM 525 CB SER A 34 -6.608 -3.959 4.976 1.00 52.44 C ATOM 526 OG SER A 34 -7.375 -4.430 6.070 1.00 63.34 O ATOM 0 H SER A 34 -5.912 -1.303 5.706 1.00 15.12 H new ATOM 0 HA SER A 34 -4.767 -3.999 6.084 1.00 31.01 H new ATOM 0 HB2 SER A 34 -7.194 -3.244 4.398 1.00 52.44 H new ATOM 0 HB3 SER A 34 -6.371 -4.789 4.310 1.00 52.44 H new ATOM 0 HG SER A 34 -8.197 -4.847 5.738 1.00 63.34 H new ATOM 532 N GLY A 35 -3.482 -2.043 4.477 1.00 33.44 N ATOM 533 CA GLY A 35 -2.592 -1.630 3.408 1.00 14.34 C ATOM 534 C GLY A 35 -1.990 -2.807 2.667 1.00 4.44 C ATOM 535 O GLY A 35 -1.435 -3.717 3.282 1.00 11.10 O ATOM 0 H GLY A 35 -3.307 -1.596 5.377 1.00 33.44 H new ATOM 0 HA2 GLY A 35 -3.141 -1.004 2.704 1.00 14.34 H new ATOM 0 HA3 GLY A 35 -1.791 -1.018 3.822 1.00 14.34 H new ATOM 539 N GLU A 36 -2.101 -2.790 1.342 1.00 32.13 N ATOM 540 CA GLU A 36 -1.566 -3.866 0.517 1.00 23.23 C ATOM 541 C GLU A 36 -1.149 -3.344 -0.854 1.00 20.01 C ATOM 542 O GLU A 36 -1.416 -2.193 -1.201 1.00 4.43 O ATOM 543 CB GLU A 36 -2.602 -4.981 0.358 1.00 23.43 C ATOM 544 CG GLU A 36 -1.990 -6.363 0.204 1.00 62.43 C ATOM 545 CD GLU A 36 -2.919 -7.467 0.668 1.00 62.32 C ATOM 546 OE1 GLU A 36 -3.545 -7.306 1.736 1.00 41.12 O ATOM 547 OE2 GLU A 36 -3.020 -8.494 -0.037 1.00 1.34 O ATOM 0 H GLU A 36 -2.557 -2.043 0.818 1.00 32.13 H new ATOM 0 HA GLU A 36 -0.685 -4.268 1.017 1.00 23.23 H new ATOM 0 HB2 GLU A 36 -3.261 -4.979 1.226 1.00 23.43 H new ATOM 0 HB3 GLU A 36 -3.222 -4.768 -0.513 1.00 23.43 H new ATOM 0 HG2 GLU A 36 -1.731 -6.527 -0.842 1.00 62.43 H new ATOM 0 HG3 GLU A 36 -1.062 -6.411 0.774 1.00 62.43 H new ATOM 554 N CYS A 37 -0.492 -4.198 -1.631 1.00 73.55 N ATOM 555 CA CYS A 37 -0.037 -3.826 -2.965 1.00 41.23 C ATOM 556 C CYS A 37 -0.943 -4.424 -4.037 1.00 0.31 C ATOM 557 O CYS A 37 -1.636 -5.414 -3.798 1.00 4.12 O ATOM 558 CB CYS A 37 1.405 -4.291 -3.184 1.00 10.54 C ATOM 559 SG CYS A 37 1.565 -6.068 -3.548 1.00 11.14 S ATOM 0 H CYS A 37 -0.262 -5.154 -1.359 1.00 73.55 H new ATOM 0 HA CYS A 37 -0.078 -2.740 -3.044 1.00 41.23 H new ATOM 0 HB2 CYS A 37 1.838 -3.722 -4.007 1.00 10.54 H new ATOM 0 HB3 CYS A 37 1.990 -4.059 -2.294 1.00 10.54 H new ATOM 564 N PHE A 38 -0.934 -3.816 -5.219 1.00 10.34 N ATOM 565 CA PHE A 38 -1.756 -4.286 -6.327 1.00 33.42 C ATOM 566 C PHE A 38 -1.336 -3.623 -7.635 1.00 71.00 C ATOM 567 O PHE A 38 -0.637 -2.610 -7.634 1.00 63.55 O ATOM 568 CB PHE A 38 -3.234 -4.004 -6.050 1.00 35.22 C ATOM 569 CG PHE A 38 -3.980 -5.190 -5.507 1.00 54.25 C ATOM 570 CD1 PHE A 38 -4.103 -6.349 -6.256 1.00 51.52 C ATOM 571 CD2 PHE A 38 -4.558 -5.145 -4.250 1.00 3.14 C ATOM 572 CE1 PHE A 38 -4.790 -7.441 -5.760 1.00 3.21 C ATOM 573 CE2 PHE A 38 -5.245 -6.234 -3.747 1.00 31.22 C ATOM 574 CZ PHE A 38 -5.360 -7.384 -4.503 1.00 42.42 C ATOM 0 H PHE A 38 -0.366 -2.996 -5.434 1.00 10.34 H new ATOM 0 HA PHE A 38 -1.611 -5.362 -6.423 1.00 33.42 H new ATOM 0 HB2 PHE A 38 -3.312 -3.180 -5.340 1.00 35.22 H new ATOM 0 HB3 PHE A 38 -3.712 -3.676 -6.973 1.00 35.22 H new ATOM 0 HD1 PHE A 38 -3.657 -6.400 -7.238 1.00 51.52 H new ATOM 0 HD2 PHE A 38 -4.471 -4.248 -3.655 1.00 3.14 H new ATOM 0 HE1 PHE A 38 -4.881 -8.338 -6.355 1.00 3.21 H new ATOM 0 HE2 PHE A 38 -5.691 -6.186 -2.765 1.00 31.22 H new ATOM 0 HZ PHE A 38 -5.895 -8.237 -4.112 1.00 42.42 H new ATOM 584 N TYR A 39 -1.769 -4.202 -8.750 1.00 22.11 N ATOM 585 CA TYR A 39 -1.436 -3.670 -10.066 1.00 60.41 C ATOM 586 C TYR A 39 -2.273 -2.435 -10.383 1.00 11.33 C ATOM 587 O TYR A 39 -3.470 -2.393 -10.096 1.00 51.24 O ATOM 588 CB TYR A 39 -1.654 -4.737 -11.141 1.00 1.51 C ATOM 589 CG TYR A 39 -3.111 -4.999 -11.447 1.00 55.20 C ATOM 590 CD1 TYR A 39 -3.860 -5.870 -10.667 1.00 0.14 C ATOM 591 CD2 TYR A 39 -3.740 -4.373 -12.517 1.00 0.33 C ATOM 592 CE1 TYR A 39 -5.192 -6.113 -10.943 1.00 60.10 C ATOM 593 CE2 TYR A 39 -5.072 -4.608 -12.800 1.00 0.23 C ATOM 594 CZ TYR A 39 -5.793 -5.479 -12.011 1.00 0.41 C ATOM 595 OH TYR A 39 -7.120 -5.716 -12.289 1.00 20.23 O ATOM 0 H TYR A 39 -2.351 -5.039 -8.768 1.00 22.11 H new ATOM 0 HA TYR A 39 -0.385 -3.381 -10.057 1.00 60.41 H new ATOM 0 HB2 TYR A 39 -1.149 -4.427 -12.056 1.00 1.51 H new ATOM 0 HB3 TYR A 39 -1.186 -5.667 -10.818 1.00 1.51 H new ATOM 0 HD1 TYR A 39 -3.393 -6.367 -9.829 1.00 0.14 H new ATOM 0 HD2 TYR A 39 -3.178 -3.691 -13.138 1.00 0.33 H new ATOM 0 HE1 TYR A 39 -5.759 -6.795 -10.327 1.00 60.10 H new ATOM 0 HE2 TYR A 39 -5.546 -4.112 -13.634 1.00 0.23 H new ATOM 0 HH TYR A 39 -7.389 -5.191 -13.072 1.00 20.23 H new ATOM 605 N ASP A 40 -1.636 -1.432 -10.975 1.00 5.53 N ATOM 606 CA ASP A 40 -2.320 -0.195 -11.332 1.00 24.23 C ATOM 607 C ASP A 40 -2.687 -0.185 -12.812 1.00 60.44 C ATOM 608 O ASP A 40 -2.469 -1.167 -13.522 1.00 32.24 O ATOM 609 CB ASP A 40 -1.441 1.013 -11.004 1.00 5.43 C ATOM 610 CG ASP A 40 -0.024 0.854 -11.518 1.00 41.12 C ATOM 611 OD1 ASP A 40 0.147 0.681 -12.742 1.00 71.24 O ATOM 612 OD2 ASP A 40 0.915 0.902 -10.695 1.00 0.31 O ATOM 0 H ASP A 40 -0.646 -1.451 -11.218 1.00 5.53 H new ATOM 0 HA ASP A 40 -3.238 -0.135 -10.748 1.00 24.23 H new ATOM 0 HB2 ASP A 40 -1.884 1.909 -11.438 1.00 5.43 H new ATOM 0 HB3 ASP A 40 -1.418 1.160 -9.924 1.00 5.43 H new ATOM 617 N GLU A 41 -3.247 0.930 -13.271 1.00 21.11 N ATOM 618 CA GLU A 41 -3.646 1.065 -14.667 1.00 42.30 C ATOM 619 C GLU A 41 -2.434 0.976 -15.591 1.00 10.53 C ATOM 620 O GLU A 41 -2.563 0.673 -16.777 1.00 52.30 O ATOM 621 CB GLU A 41 -4.372 2.394 -14.887 1.00 25.12 C ATOM 622 CG GLU A 41 -3.460 3.607 -14.806 1.00 65.44 C ATOM 623 CD GLU A 41 -4.227 4.915 -14.802 1.00 22.33 C ATOM 624 OE1 GLU A 41 -5.343 4.950 -15.358 1.00 71.54 O ATOM 625 OE2 GLU A 41 -3.709 5.903 -14.241 1.00 12.04 O ATOM 0 H GLU A 41 -3.434 1.752 -12.697 1.00 21.11 H new ATOM 0 HA GLU A 41 -4.324 0.245 -14.905 1.00 42.30 H new ATOM 0 HB2 GLU A 41 -4.854 2.377 -15.864 1.00 25.12 H new ATOM 0 HB3 GLU A 41 -5.162 2.494 -14.143 1.00 25.12 H new ATOM 0 HG2 GLU A 41 -2.855 3.542 -13.902 1.00 65.44 H new ATOM 0 HG3 GLU A 41 -2.772 3.596 -15.651 1.00 65.44 H new ATOM 632 N LYS A 42 -1.256 1.245 -15.039 1.00 31.45 N ATOM 633 CA LYS A 42 -0.019 1.195 -15.810 1.00 10.03 C ATOM 634 C LYS A 42 0.660 -0.163 -15.662 1.00 13.31 C ATOM 635 O LYS A 42 1.868 -0.288 -15.859 1.00 43.24 O ATOM 636 CB LYS A 42 0.933 2.305 -15.358 1.00 15.21 C ATOM 637 CG LYS A 42 0.328 3.696 -15.443 1.00 22.02 C ATOM 638 CD LYS A 42 -0.021 4.066 -16.874 1.00 45.44 C ATOM 639 CE LYS A 42 1.226 4.183 -17.739 1.00 51.13 C ATOM 640 NZ LYS A 42 1.022 5.117 -18.882 1.00 32.34 N ATOM 0 H LYS A 42 -1.132 1.500 -14.059 1.00 31.45 H new ATOM 0 HA LYS A 42 -0.269 1.344 -16.860 1.00 10.03 H new ATOM 0 HB2 LYS A 42 1.239 2.113 -14.330 1.00 15.21 H new ATOM 0 HB3 LYS A 42 1.834 2.271 -15.971 1.00 15.21 H new ATOM 0 HG2 LYS A 42 -0.569 3.742 -14.825 1.00 22.02 H new ATOM 0 HG3 LYS A 42 1.031 4.425 -15.039 1.00 22.02 H new ATOM 0 HD2 LYS A 42 -0.687 3.312 -17.294 1.00 45.44 H new ATOM 0 HD3 LYS A 42 -0.563 5.012 -16.885 1.00 45.44 H new ATOM 0 HE2 LYS A 42 2.060 4.532 -17.129 1.00 51.13 H new ATOM 0 HE3 LYS A 42 1.499 3.198 -18.119 1.00 51.13 H new ATOM 0 HZ1 LYS A 42 1.893 5.170 -19.447 1.00 32.34 H new ATOM 0 HZ2 LYS A 42 0.243 4.771 -19.478 1.00 32.34 H new ATOM 0 HZ3 LYS A 42 0.787 6.063 -18.520 1.00 32.34 H new ATOM 654 N ARG A 43 -0.125 -1.177 -15.314 1.00 62.42 N ATOM 655 CA ARG A 43 0.402 -2.526 -15.139 1.00 75.15 C ATOM 656 C ARG A 43 1.606 -2.523 -14.203 1.00 51.33 C ATOM 657 O ARG A 43 2.505 -3.353 -14.328 1.00 61.54 O ATOM 658 CB ARG A 43 0.796 -3.121 -16.493 1.00 60.05 C ATOM 659 CG ARG A 43 -0.383 -3.351 -17.424 1.00 61.23 C ATOM 660 CD ARG A 43 -0.731 -2.093 -18.204 1.00 3.31 C ATOM 661 NE ARG A 43 -1.659 -2.366 -19.297 1.00 72.52 N ATOM 662 CZ ARG A 43 -2.320 -1.420 -19.953 1.00 54.45 C ATOM 663 NH1 ARG A 43 -2.156 -0.145 -19.630 1.00 13.43 N ATOM 664 NH2 ARG A 43 -3.149 -1.747 -20.937 1.00 64.33 N ATOM 0 H ARG A 43 -1.128 -1.091 -15.148 1.00 62.42 H new ATOM 0 HA ARG A 43 -0.380 -3.140 -14.693 1.00 75.15 H new ATOM 0 HB2 ARG A 43 1.508 -2.454 -16.980 1.00 60.05 H new ATOM 0 HB3 ARG A 43 1.308 -4.069 -16.328 1.00 60.05 H new ATOM 0 HG2 ARG A 43 -0.148 -4.157 -18.118 1.00 61.23 H new ATOM 0 HG3 ARG A 43 -1.248 -3.672 -16.844 1.00 61.23 H new ATOM 0 HD2 ARG A 43 -1.171 -1.359 -17.530 1.00 3.31 H new ATOM 0 HD3 ARG A 43 0.181 -1.651 -18.605 1.00 3.31 H new ATOM 0 HE ARG A 43 -1.808 -3.337 -19.572 1.00 72.52 H new ATOM 0 HH11 ARG A 43 -1.520 0.112 -18.875 1.00 13.43 H new ATOM 0 HH12 ARG A 43 -2.666 0.579 -20.136 1.00 13.43 H new ATOM 0 HH21 ARG A 43 -3.279 -2.727 -21.190 1.00 64.33 H new ATOM 0 HH22 ARG A 43 -3.656 -1.019 -21.440 1.00 64.33 H new ATOM 678 N ASN A 44 1.617 -1.582 -13.265 1.00 1.35 N ATOM 679 CA ASN A 44 2.712 -1.469 -12.307 1.00 33.33 C ATOM 680 C ASN A 44 2.258 -1.890 -10.913 1.00 23.55 C ATOM 681 O ASN A 44 1.106 -1.682 -10.532 1.00 70.25 O ATOM 682 CB ASN A 44 3.241 -0.035 -12.272 1.00 54.41 C ATOM 683 CG ASN A 44 4.355 0.195 -13.276 1.00 12.22 C ATOM 684 OD1 ASN A 44 5.027 -0.745 -13.700 1.00 4.12 O ATOM 685 ND2 ASN A 44 4.554 1.450 -13.661 1.00 3.42 N ATOM 0 H ASN A 44 0.880 -0.886 -13.147 1.00 1.35 H new ATOM 0 HA ASN A 44 3.513 -2.136 -12.627 1.00 33.33 H new ATOM 0 HB2 ASN A 44 2.423 0.656 -12.476 1.00 54.41 H new ATOM 0 HB3 ASN A 44 3.606 0.190 -11.270 1.00 54.41 H new ATOM 0 HD21 ASN A 44 5.288 1.666 -14.335 1.00 3.42 H new ATOM 0 HD22 ASN A 44 3.972 2.198 -13.283 1.00 3.42 H new ATOM 692 N LEU A 45 3.174 -2.483 -10.153 1.00 40.22 N ATOM 693 CA LEU A 45 2.870 -2.933 -8.799 1.00 3.13 C ATOM 694 C LEU A 45 3.380 -1.933 -7.766 1.00 23.12 C ATOM 695 O LEU A 45 4.578 -1.660 -7.692 1.00 4.42 O ATOM 696 CB LEU A 45 3.492 -4.307 -8.546 1.00 31.42 C ATOM 697 CG LEU A 45 3.341 -5.330 -9.673 1.00 52.20 C ATOM 698 CD1 LEU A 45 4.131 -6.590 -9.359 1.00 22.11 C ATOM 699 CD2 LEU A 45 1.873 -5.661 -9.900 1.00 34.13 C ATOM 0 H LEU A 45 4.132 -2.663 -10.452 1.00 40.22 H new ATOM 0 HA LEU A 45 1.787 -3.008 -8.701 1.00 3.13 H new ATOM 0 HB2 LEU A 45 4.555 -4.171 -8.346 1.00 31.42 H new ATOM 0 HB3 LEU A 45 3.048 -4.724 -7.642 1.00 31.42 H new ATOM 0 HG LEU A 45 3.740 -4.894 -10.589 1.00 52.20 H new ATOM 0 HD11 LEU A 45 4.012 -7.306 -10.172 1.00 22.11 H new ATOM 0 HD12 LEU A 45 5.186 -6.340 -9.248 1.00 22.11 H new ATOM 0 HD13 LEU A 45 3.763 -7.029 -8.432 1.00 22.11 H new ATOM 0 HD21 LEU A 45 1.785 -6.390 -10.705 1.00 34.13 H new ATOM 0 HD22 LEU A 45 1.448 -6.076 -8.986 1.00 34.13 H new ATOM 0 HD23 LEU A 45 1.333 -4.754 -10.171 1.00 34.13 H new ATOM 711 N GLN A 46 2.464 -1.393 -6.969 1.00 54.22 N ATOM 712 CA GLN A 46 2.822 -0.426 -5.939 1.00 41.13 C ATOM 713 C GLN A 46 2.145 -0.764 -4.615 1.00 12.53 C ATOM 714 O GLN A 46 1.238 -1.595 -4.564 1.00 32.40 O ATOM 715 CB GLN A 46 2.433 0.987 -6.379 1.00 72.52 C ATOM 716 CG GLN A 46 2.951 1.359 -7.759 1.00 61.42 C ATOM 717 CD GLN A 46 4.460 1.251 -7.864 1.00 51.02 C ATOM 718 OE1 GLN A 46 4.987 0.679 -8.819 1.00 60.22 O ATOM 719 NE2 GLN A 46 5.164 1.802 -6.882 1.00 33.41 N ATOM 0 H GLN A 46 1.468 -1.609 -7.017 1.00 54.22 H new ATOM 0 HA GLN A 46 3.902 -0.470 -5.795 1.00 41.13 H new ATOM 0 HB2 GLN A 46 1.347 1.074 -6.372 1.00 72.52 H new ATOM 0 HB3 GLN A 46 2.815 1.703 -5.651 1.00 72.52 H new ATOM 0 HG2 GLN A 46 2.491 0.709 -8.503 1.00 61.42 H new ATOM 0 HG3 GLN A 46 2.646 2.379 -7.995 1.00 61.42 H new ATOM 0 HE21 GLN A 46 4.686 2.266 -6.110 1.00 33.41 H new ATOM 0 HE22 GLN A 46 6.183 1.761 -6.900 1.00 33.41 H new ATOM 728 N CYS A 47 2.589 -0.114 -3.545 1.00 3.40 N ATOM 729 CA CYS A 47 2.027 -0.345 -2.220 1.00 4.20 C ATOM 730 C CYS A 47 0.931 0.670 -1.910 1.00 75.21 C ATOM 731 O CYS A 47 1.204 1.856 -1.719 1.00 54.04 O ATOM 732 CB CYS A 47 3.125 -0.267 -1.157 1.00 53.33 C ATOM 733 SG CYS A 47 2.666 -1.013 0.441 1.00 41.03 S ATOM 0 H CYS A 47 3.338 0.578 -3.570 1.00 3.40 H new ATOM 0 HA CYS A 47 1.588 -1.343 -2.207 1.00 4.20 H new ATOM 0 HB2 CYS A 47 4.018 -0.764 -1.535 1.00 53.33 H new ATOM 0 HB3 CYS A 47 3.387 0.779 -0.996 1.00 53.33 H new ATOM 738 N ILE A 48 -0.310 0.195 -1.861 1.00 40.32 N ATOM 739 CA ILE A 48 -1.447 1.061 -1.572 1.00 72.12 C ATOM 740 C ILE A 48 -1.920 0.886 -0.133 1.00 72.24 C ATOM 741 O ILE A 48 -1.868 -0.213 0.420 1.00 64.12 O ATOM 742 CB ILE A 48 -2.624 0.780 -2.526 1.00 10.42 C ATOM 743 CG1 ILE A 48 -2.164 0.883 -3.982 1.00 75.20 C ATOM 744 CG2 ILE A 48 -3.766 1.747 -2.255 1.00 52.33 C ATOM 745 CD1 ILE A 48 -1.892 -0.459 -4.625 1.00 21.42 C ATOM 0 H ILE A 48 -0.553 -0.783 -2.017 1.00 40.32 H new ATOM 0 HA ILE A 48 -1.108 2.087 -1.718 1.00 72.12 H new ATOM 0 HB ILE A 48 -2.983 -0.234 -2.350 1.00 10.42 H new ATOM 0 HG12 ILE A 48 -2.926 1.406 -4.559 1.00 75.20 H new ATOM 0 HG13 ILE A 48 -1.259 1.489 -4.027 1.00 75.20 H new ATOM 0 HG21 ILE A 48 -4.590 1.537 -2.936 1.00 52.33 H new ATOM 0 HG22 ILE A 48 -4.106 1.629 -1.226 1.00 52.33 H new ATOM 0 HG23 ILE A 48 -3.421 2.770 -2.408 1.00 52.33 H new ATOM 0 HD11 ILE A 48 -1.570 -0.310 -5.656 1.00 21.42 H new ATOM 0 HD12 ILE A 48 -1.108 -0.976 -4.071 1.00 21.42 H new ATOM 0 HD13 ILE A 48 -2.801 -1.060 -4.612 1.00 21.42 H new ATOM 757 N CYS A 49 -2.383 1.976 0.468 1.00 11.11 N ATOM 758 CA CYS A 49 -2.868 1.944 1.843 1.00 1.41 C ATOM 759 C CYS A 49 -4.344 2.328 1.909 1.00 65.03 C ATOM 760 O CYS A 49 -4.781 3.271 1.248 1.00 5.43 O ATOM 761 CB CYS A 49 -2.044 2.890 2.718 1.00 13.40 C ATOM 762 SG CYS A 49 -0.245 2.767 2.457 1.00 15.51 S ATOM 0 H CYS A 49 -2.433 2.893 0.025 1.00 11.11 H new ATOM 0 HA CYS A 49 -2.759 0.926 2.217 1.00 1.41 H new ATOM 0 HB2 CYS A 49 -2.359 3.915 2.523 1.00 13.40 H new ATOM 0 HB3 CYS A 49 -2.263 2.683 3.765 1.00 13.40 H new ATOM 767 N ASP A 50 -5.106 1.591 2.709 1.00 63.25 N ATOM 768 CA ASP A 50 -6.532 1.854 2.863 1.00 42.31 C ATOM 769 C ASP A 50 -6.870 2.179 4.313 1.00 34.55 C ATOM 770 O ASP A 50 -6.563 1.406 5.222 1.00 63.10 O ATOM 771 CB ASP A 50 -7.348 0.649 2.392 1.00 10.34 C ATOM 772 CG ASP A 50 -7.126 0.337 0.925 1.00 22.00 C ATOM 773 OD1 ASP A 50 -5.959 0.127 0.533 1.00 24.02 O ATOM 774 OD2 ASP A 50 -8.120 0.301 0.170 1.00 65.42 O ATOM 0 H ASP A 50 -4.760 0.806 3.261 1.00 63.25 H new ATOM 0 HA ASP A 50 -6.787 2.717 2.248 1.00 42.31 H new ATOM 0 HB2 ASP A 50 -7.082 -0.223 2.990 1.00 10.34 H new ATOM 0 HB3 ASP A 50 -8.407 0.842 2.563 1.00 10.34 H new ATOM 779 N TYR A 51 -7.506 3.326 4.525 1.00 42.41 N ATOM 780 CA TYR A 51 -7.884 3.755 5.867 1.00 42.05 C ATOM 781 C TYR A 51 -9.401 3.845 6.003 1.00 40.01 C ATOM 782 O TYR A 51 -10.042 4.692 5.381 1.00 51.33 O ATOM 783 CB TYR A 51 -7.251 5.109 6.189 1.00 3.22 C ATOM 784 CG TYR A 51 -7.391 5.514 7.640 1.00 75.53 C ATOM 785 CD1 TYR A 51 -7.196 4.590 8.660 1.00 52.01 C ATOM 786 CD2 TYR A 51 -7.720 6.817 7.989 1.00 31.10 C ATOM 787 CE1 TYR A 51 -7.325 4.955 9.987 1.00 62.14 C ATOM 788 CE2 TYR A 51 -7.849 7.190 9.313 1.00 52.11 C ATOM 789 CZ TYR A 51 -7.650 6.256 10.308 1.00 21.45 C ATOM 790 OH TYR A 51 -7.779 6.624 11.627 1.00 11.14 O ATOM 0 H TYR A 51 -7.771 3.976 3.785 1.00 42.41 H new ATOM 0 HA TYR A 51 -7.517 3.012 6.575 1.00 42.05 H new ATOM 0 HB2 TYR A 51 -6.193 5.077 5.930 1.00 3.22 H new ATOM 0 HB3 TYR A 51 -7.709 5.873 5.561 1.00 3.22 H new ATOM 0 HD1 TYR A 51 -6.940 3.571 8.412 1.00 52.01 H new ATOM 0 HD2 TYR A 51 -7.878 7.551 7.213 1.00 31.10 H new ATOM 0 HE1 TYR A 51 -7.172 4.225 10.768 1.00 62.14 H new ATOM 0 HE2 TYR A 51 -8.104 8.208 9.568 1.00 52.11 H new ATOM 0 HH TYR A 51 -8.010 7.575 11.680 1.00 11.14 H new ATOM 800 N CYS A 52 -9.968 2.965 6.821 1.00 62.14 N ATOM 801 CA CYS A 52 -11.409 2.944 7.040 1.00 20.23 C ATOM 802 C CYS A 52 -11.764 3.572 8.385 1.00 32.00 C ATOM 803 O CYS A 52 -11.203 3.209 9.418 1.00 61.51 O ATOM 804 CB CYS A 52 -11.934 1.507 6.982 1.00 25.32 C ATOM 805 SG CYS A 52 -11.971 0.796 5.305 1.00 2.05 S ATOM 0 H CYS A 52 -9.452 2.257 7.343 1.00 62.14 H new ATOM 0 HA CYS A 52 -11.880 3.529 6.250 1.00 20.23 H new ATOM 0 HB2 CYS A 52 -11.311 0.878 7.618 1.00 25.32 H new ATOM 0 HB3 CYS A 52 -12.941 1.482 7.398 1.00 25.32 H new ATOM 810 N GLU A 53 -12.699 4.516 8.362 1.00 53.41 N ATOM 811 CA GLU A 53 -13.128 5.196 9.579 1.00 73.10 C ATOM 812 C GLU A 53 -14.540 4.769 9.971 1.00 10.51 C ATOM 813 O GLU A 53 -15.519 5.165 9.337 1.00 24.31 O ATOM 814 CB GLU A 53 -13.076 6.712 9.388 1.00 4.41 C ATOM 815 CG GLU A 53 -13.157 7.493 10.690 1.00 43.24 C ATOM 816 CD GLU A 53 -12.647 8.914 10.551 1.00 72.15 C ATOM 817 OE1 GLU A 53 -13.251 9.689 9.780 1.00 21.43 O ATOM 818 OE2 GLU A 53 -11.643 9.251 11.213 1.00 71.35 O ATOM 0 H GLU A 53 -13.174 4.827 7.515 1.00 53.41 H new ATOM 0 HA GLU A 53 -12.446 4.915 10.382 1.00 73.10 H new ATOM 0 HB2 GLU A 53 -12.151 6.973 8.874 1.00 4.41 H new ATOM 0 HB3 GLU A 53 -13.898 7.016 8.740 1.00 4.41 H new ATOM 0 HG2 GLU A 53 -14.192 7.514 11.033 1.00 43.24 H new ATOM 0 HG3 GLU A 53 -12.578 6.977 11.456 1.00 43.24 H new ATOM 825 N TYR A 54 -14.637 3.960 11.020 1.00 34.31 N ATOM 826 CA TYR A 54 -15.928 3.477 11.496 1.00 31.24 C ATOM 827 C TYR A 54 -16.334 4.187 12.784 1.00 55.35 C ATOM 828 O TYR A 54 -15.564 4.248 13.741 1.00 45.23 O ATOM 829 CB TYR A 54 -15.877 1.966 11.728 1.00 21.15 C ATOM 830 CG TYR A 54 -17.239 1.311 11.757 1.00 70.24 C ATOM 831 CD1 TYR A 54 -17.873 0.931 10.580 1.00 15.32 C ATOM 832 CD2 TYR A 54 -17.891 1.071 12.960 1.00 15.11 C ATOM 833 CE1 TYR A 54 -19.119 0.334 10.602 1.00 54.13 C ATOM 834 CE2 TYR A 54 -19.136 0.472 12.990 1.00 2.12 C ATOM 835 CZ TYR A 54 -19.746 0.106 11.809 1.00 53.41 C ATOM 836 OH TYR A 54 -20.986 -0.491 11.835 1.00 43.45 O ATOM 0 H TYR A 54 -13.837 3.625 11.557 1.00 34.31 H new ATOM 0 HA TYR A 54 -16.673 3.696 10.731 1.00 31.24 H new ATOM 0 HB2 TYR A 54 -15.279 1.506 10.941 1.00 21.15 H new ATOM 0 HB3 TYR A 54 -15.368 1.769 12.672 1.00 21.15 H new ATOM 0 HD1 TYR A 54 -17.384 1.105 9.633 1.00 15.32 H new ATOM 0 HD2 TYR A 54 -17.417 1.357 13.887 1.00 15.11 H new ATOM 0 HE1 TYR A 54 -19.600 0.047 9.678 1.00 54.13 H new ATOM 0 HE2 TYR A 54 -19.629 0.291 13.934 1.00 2.12 H new ATOM 0 HH TYR A 54 -21.287 -0.580 12.763 1.00 43.45 H new TER 846 TYR A 54