USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 380 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+ -170:sc= -0.357 (180deg=-0.575) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= -1.48 K(o=-1.5,f=-5.2!) USER MOD Single : A 11 TYR OH : rot 30:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -148:sc= -0.16 (180deg=-0.788) USER MOD Single : A 17 GLN : amide:sc= -1.11 K(o=-1.1,f=-2.9!) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 GLN : amide:sc= -0.336 K(o=-0.34,f=-0.9!) USER MOD Single : A 23 ASN : amide:sc= -1.72 K(o=-1.7,f=-6.4!) 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+ -157:sc= 0.116 (180deg=-0.102) 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= -0.115 K(o=-0.11,f=-2.1) USER MOD Single : A 46 GLN : amide:sc= -1.56 K(o=-1.6,f=-5!) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N LYS A 4 -11.001 5.532 2.562 1.00 21.41 N ATOM 24 CA LYS A 4 -10.065 6.239 1.697 1.00 32.00 C ATOM 25 C LYS A 4 -8.871 5.355 1.349 1.00 53.34 C ATOM 26 O LYS A 4 -8.484 4.485 2.129 1.00 63.35 O ATOM 27 CB LYS A 4 -9.583 7.523 2.375 1.00 63.23 C ATOM 28 CG LYS A 4 -9.226 7.340 3.840 1.00 72.11 C ATOM 29 CD LYS A 4 -8.796 8.651 4.477 1.00 11.14 C ATOM 30 CE LYS A 4 -7.465 9.131 3.920 1.00 50.44 C ATOM 31 NZ LYS A 4 -6.397 8.105 4.073 1.00 42.34 N ATOM 0 HA LYS A 4 -10.585 6.496 0.774 1.00 32.00 H new ATOM 0 HB2 LYS A 4 -8.711 7.900 1.841 1.00 63.23 H new ATOM 0 HB3 LYS A 4 -10.361 8.282 2.291 1.00 63.23 H new ATOM 0 HG2 LYS A 4 -10.085 6.938 4.377 1.00 72.11 H new ATOM 0 HG3 LYS A 4 -8.422 6.609 3.931 1.00 72.11 H new ATOM 0 HD2 LYS A 4 -9.559 9.409 4.302 1.00 11.14 H new ATOM 0 HD3 LYS A 4 -8.715 8.523 5.556 1.00 11.14 H new ATOM 0 HE2 LYS A 4 -7.581 9.380 2.865 1.00 50.44 H new ATOM 0 HE3 LYS A 4 -7.166 10.046 4.432 1.00 50.44 H new ATOM 0 HZ1 LYS A 4 -5.475 8.526 3.840 1.00 42.34 H new ATOM 0 HZ2 LYS A 4 -6.383 7.762 5.055 1.00 42.34 H new ATOM 0 HZ3 LYS A 4 -6.586 7.309 3.431 1.00 42.34 H new ATOM 45 N ARG A 5 -8.292 5.586 0.176 1.00 73.34 N ATOM 46 CA ARG A 5 -7.142 4.810 -0.275 1.00 10.25 C ATOM 47 C ARG A 5 -6.193 5.675 -1.100 1.00 21.44 C ATOM 48 O ARG A 5 -6.603 6.670 -1.698 1.00 32.01 O ATOM 49 CB ARG A 5 -7.602 3.609 -1.101 1.00 35.34 C ATOM 50 CG ARG A 5 -8.544 3.974 -2.235 1.00 54.31 C ATOM 51 CD ARG A 5 -8.479 2.957 -3.365 1.00 11.03 C ATOM 52 NE ARG A 5 -9.068 1.676 -2.982 1.00 52.53 N ATOM 53 CZ ARG A 5 -8.948 0.568 -3.704 1.00 74.44 C ATOM 54 NH1 ARG A 5 -8.264 0.584 -4.840 1.00 24.41 N ATOM 55 NH2 ARG A 5 -9.513 -0.559 -3.291 1.00 0.34 N ATOM 0 H ARG A 5 -8.600 6.304 -0.480 1.00 73.34 H new ATOM 0 HA ARG A 5 -6.608 4.453 0.606 1.00 10.25 H new ATOM 0 HB2 ARG A 5 -6.727 3.107 -1.514 1.00 35.34 H new ATOM 0 HB3 ARG A 5 -8.098 2.895 -0.443 1.00 35.34 H new ATOM 0 HG2 ARG A 5 -9.564 4.034 -1.856 1.00 54.31 H new ATOM 0 HG3 ARG A 5 -8.288 4.962 -2.618 1.00 54.31 H new ATOM 0 HD2 ARG A 5 -9.001 3.350 -4.237 1.00 11.03 H new ATOM 0 HD3 ARG A 5 -7.440 2.806 -3.657 1.00 11.03 H new ATOM 0 HE ARG A 5 -9.600 1.630 -2.113 1.00 52.53 H new ATOM 0 HH11 ARG A 5 -7.829 1.449 -5.161 1.00 24.41 H new ATOM 0 HH12 ARG A 5 -8.173 -0.268 -5.393 1.00 24.41 H new ATOM 0 HH21 ARG A 5 -10.040 -0.575 -2.418 1.00 0.34 H new ATOM 0 HH22 ARG A 5 -9.420 -1.409 -3.846 1.00 0.34 H new ATOM 69 N LYS A 6 -4.922 5.289 -1.126 1.00 60.43 N ATOM 70 CA LYS A 6 -3.914 6.027 -1.877 1.00 43.04 C ATOM 71 C LYS A 6 -2.701 5.147 -2.170 1.00 14.32 C ATOM 72 O LYS A 6 -2.260 4.378 -1.317 1.00 34.44 O ATOM 73 CB LYS A 6 -3.479 7.272 -1.101 1.00 2.01 C ATOM 74 CG LYS A 6 -2.282 7.981 -1.711 1.00 55.33 C ATOM 75 CD LYS A 6 -2.281 9.463 -1.372 1.00 12.21 C ATOM 76 CE LYS A 6 -2.026 9.695 0.109 1.00 14.34 C ATOM 77 NZ LYS A 6 -1.665 11.112 0.394 1.00 51.10 N ATOM 0 H LYS A 6 -4.566 4.469 -0.635 1.00 60.43 H new ATOM 0 HA LYS A 6 -4.356 6.334 -2.825 1.00 43.04 H new ATOM 0 HB2 LYS A 6 -4.316 7.969 -1.049 1.00 2.01 H new ATOM 0 HB3 LYS A 6 -3.238 6.986 -0.077 1.00 2.01 H new ATOM 0 HG2 LYS A 6 -1.362 7.523 -1.348 1.00 55.33 H new ATOM 0 HG3 LYS A 6 -2.295 7.854 -2.794 1.00 55.33 H new ATOM 0 HD2 LYS A 6 -1.515 9.971 -1.958 1.00 12.21 H new ATOM 0 HD3 LYS A 6 -3.239 9.902 -1.651 1.00 12.21 H new ATOM 0 HE2 LYS A 6 -2.916 9.426 0.677 1.00 14.34 H new ATOM 0 HE3 LYS A 6 -1.222 9.040 0.446 1.00 14.34 H new ATOM 0 HZ1 LYS A 6 -1.499 11.230 1.414 1.00 51.10 H new ATOM 0 HZ2 LYS A 6 -0.801 11.362 -0.128 1.00 51.10 H new ATOM 0 HZ3 LYS A 6 -2.442 11.735 0.096 1.00 51.10 H new ATOM 91 N VAL A 7 -2.166 5.269 -3.380 1.00 75.14 N ATOM 92 CA VAL A 7 -1.003 4.487 -3.784 1.00 55.33 C ATOM 93 C VAL A 7 0.258 5.343 -3.793 1.00 1.33 C ATOM 94 O VAL A 7 0.274 6.439 -4.354 1.00 73.11 O ATOM 95 CB VAL A 7 -1.200 3.868 -5.180 1.00 43.13 C ATOM 96 CG1 VAL A 7 -1.525 4.948 -6.202 1.00 43.12 C ATOM 97 CG2 VAL A 7 0.037 3.085 -5.595 1.00 33.14 C ATOM 0 H VAL A 7 -2.519 5.902 -4.098 1.00 75.14 H new ATOM 0 HA VAL A 7 -0.890 3.687 -3.053 1.00 55.33 H new ATOM 0 HB VAL A 7 -2.042 3.177 -5.137 1.00 43.13 H new ATOM 0 HG11 VAL A 7 -1.661 4.492 -7.183 1.00 43.12 H new ATOM 0 HG12 VAL A 7 -2.441 5.461 -5.910 1.00 43.12 H new ATOM 0 HG13 VAL A 7 -0.706 5.666 -6.246 1.00 43.12 H new ATOM 0 HG21 VAL A 7 -0.120 2.654 -6.584 1.00 33.14 H new ATOM 0 HG22 VAL A 7 0.898 3.753 -5.622 1.00 33.14 H new ATOM 0 HG23 VAL A 7 0.220 2.286 -4.876 1.00 33.14 H new ATOM 107 N TYR A 8 1.314 4.837 -3.166 1.00 71.45 N ATOM 108 CA TYR A 8 2.581 5.555 -3.099 1.00 42.42 C ATOM 109 C TYR A 8 3.647 4.862 -3.944 1.00 34.23 C ATOM 110 O TYR A 8 4.381 4.005 -3.454 1.00 12.11 O ATOM 111 CB TYR A 8 3.054 5.663 -1.649 1.00 45.21 C ATOM 112 CG TYR A 8 3.153 7.086 -1.148 1.00 72.02 C ATOM 113 CD1 TYR A 8 3.796 8.064 -1.897 1.00 13.43 C ATOM 114 CD2 TYR A 8 2.602 7.453 0.074 1.00 63.33 C ATOM 115 CE1 TYR A 8 3.888 9.366 -1.443 1.00 34.32 C ATOM 116 CE2 TYR A 8 2.689 8.752 0.535 1.00 3.31 C ATOM 117 CZ TYR A 8 3.333 9.705 -0.227 1.00 21.11 C ATOM 118 OH TYR A 8 3.422 11.001 0.228 1.00 22.43 O ATOM 0 H TYR A 8 1.318 3.931 -2.696 1.00 71.45 H new ATOM 0 HA TYR A 8 2.423 6.557 -3.498 1.00 42.42 H new ATOM 0 HB2 TYR A 8 2.367 5.109 -1.010 1.00 45.21 H new ATOM 0 HB3 TYR A 8 4.030 5.186 -1.558 1.00 45.21 H new ATOM 0 HD1 TYR A 8 4.231 7.802 -2.850 1.00 13.43 H new ATOM 0 HD2 TYR A 8 2.097 6.710 0.673 1.00 63.33 H new ATOM 0 HE1 TYR A 8 4.392 10.114 -2.037 1.00 34.32 H new ATOM 0 HE2 TYR A 8 2.255 9.020 1.487 1.00 3.31 H new ATOM 0 HH TYR A 8 2.979 11.073 1.099 1.00 22.43 H new ATOM 128 N GLU A 9 3.722 5.241 -5.216 1.00 25.21 N ATOM 129 CA GLU A 9 4.698 4.656 -6.129 1.00 33.44 C ATOM 130 C GLU A 9 6.121 4.996 -5.696 1.00 51.04 C ATOM 131 O GLU A 9 7.076 4.325 -6.085 1.00 22.11 O ATOM 132 CB GLU A 9 4.454 5.151 -7.555 1.00 72.43 C ATOM 133 CG GLU A 9 4.648 6.648 -7.722 1.00 12.30 C ATOM 134 CD GLU A 9 3.667 7.259 -8.703 1.00 15.20 C ATOM 135 OE1 GLU A 9 3.934 7.204 -9.921 1.00 70.44 O ATOM 136 OE2 GLU A 9 2.631 7.792 -8.253 1.00 72.41 O ATOM 0 H GLU A 9 3.120 5.949 -5.637 1.00 25.21 H new ATOM 0 HA GLU A 9 4.579 3.573 -6.103 1.00 33.44 H new ATOM 0 HB2 GLU A 9 5.129 4.628 -8.232 1.00 72.43 H new ATOM 0 HB3 GLU A 9 3.438 4.890 -7.852 1.00 72.43 H new ATOM 0 HG2 GLU A 9 4.538 7.135 -6.753 1.00 12.30 H new ATOM 0 HG3 GLU A 9 5.665 6.843 -8.062 1.00 12.30 H new ATOM 143 N ASN A 10 6.254 6.044 -4.890 1.00 54.01 N ATOM 144 CA ASN A 10 7.560 6.476 -4.406 1.00 71.51 C ATOM 145 C ASN A 10 8.187 5.410 -3.512 1.00 25.03 C ATOM 146 O ASN A 10 9.385 5.447 -3.232 1.00 4.23 O ATOM 147 CB ASN A 10 7.432 7.792 -3.636 1.00 43.15 C ATOM 148 CG ASN A 10 7.097 7.577 -2.174 1.00 30.14 C ATOM 149 OD1 ASN A 10 6.334 6.675 -1.826 1.00 22.12 O ATOM 150 ND2 ASN A 10 7.667 8.407 -1.307 1.00 72.34 N ATOM 0 H ASN A 10 5.473 6.610 -4.558 1.00 54.01 H new ATOM 0 HA ASN A 10 8.208 6.630 -5.269 1.00 71.51 H new ATOM 0 HB2 ASN A 10 8.367 8.347 -3.714 1.00 43.15 H new ATOM 0 HB3 ASN A 10 6.658 8.405 -4.097 1.00 43.15 H new ATOM 0 HD21 ASN A 10 7.479 8.311 -0.309 1.00 72.34 H new ATOM 0 HD22 ASN A 10 8.293 9.141 -1.639 1.00 72.34 H new ATOM 157 N TYR A 11 7.369 4.462 -3.067 1.00 64.14 N ATOM 158 CA TYR A 11 7.843 3.387 -2.205 1.00 25.23 C ATOM 159 C TYR A 11 8.517 2.289 -3.021 1.00 44.22 C ATOM 160 O TYR A 11 8.288 2.144 -4.223 1.00 24.41 O ATOM 161 CB TYR A 11 6.682 2.800 -1.401 1.00 53.43 C ATOM 162 CG TYR A 11 6.713 3.168 0.065 1.00 71.30 C ATOM 163 CD1 TYR A 11 7.017 4.462 0.471 1.00 32.32 C ATOM 164 CD2 TYR A 11 6.436 2.222 1.045 1.00 61.44 C ATOM 165 CE1 TYR A 11 7.047 4.802 1.809 1.00 33.32 C ATOM 166 CE2 TYR A 11 6.463 2.553 2.386 1.00 0.22 C ATOM 167 CZ TYR A 11 6.768 3.844 2.763 1.00 42.11 C ATOM 168 OH TYR A 11 6.796 4.180 4.098 1.00 44.22 O ATOM 0 H TYR A 11 6.375 4.417 -3.289 1.00 64.14 H new ATOM 0 HA TYR A 11 8.578 3.806 -1.518 1.00 25.23 H new ATOM 0 HB2 TYR A 11 5.742 3.143 -1.833 1.00 53.43 H new ATOM 0 HB3 TYR A 11 6.699 1.714 -1.495 1.00 53.43 H new ATOM 0 HD1 TYR A 11 7.233 5.215 -0.273 1.00 32.32 H new ATOM 0 HD2 TYR A 11 6.195 1.210 0.753 1.00 61.44 H new ATOM 0 HE1 TYR A 11 7.287 5.812 2.107 1.00 33.32 H new ATOM 0 HE2 TYR A 11 6.247 1.805 3.135 1.00 0.22 H new ATOM 0 HH TYR A 11 6.551 5.123 4.203 1.00 44.22 H new ATOM 178 N PRO A 12 9.369 1.495 -2.356 1.00 1.24 N ATOM 179 CA PRO A 12 10.093 0.395 -2.998 1.00 45.41 C ATOM 180 C PRO A 12 9.173 -0.755 -3.388 1.00 34.42 C ATOM 181 O PRO A 12 8.403 -1.255 -2.567 1.00 4.50 O ATOM 182 CB PRO A 12 11.085 -0.054 -1.922 1.00 15.42 C ATOM 183 CG PRO A 12 10.452 0.348 -0.634 1.00 33.54 C ATOM 184 CD PRO A 12 9.689 1.611 -0.922 1.00 65.21 C ATOM 0 HA PRO A 12 10.566 0.708 -3.929 1.00 45.41 H new ATOM 0 HB2 PRO A 12 11.253 -1.130 -1.962 1.00 15.42 H new ATOM 0 HB3 PRO A 12 12.055 0.425 -2.053 1.00 15.42 H new ATOM 0 HG2 PRO A 12 9.788 -0.434 -0.265 1.00 33.54 H new ATOM 0 HG3 PRO A 12 11.206 0.515 0.136 1.00 33.54 H new ATOM 0 HD2 PRO A 12 8.788 1.684 -0.313 1.00 65.21 H new ATOM 0 HD3 PRO A 12 10.287 2.498 -0.714 1.00 65.21 H new ATOM 192 N VAL A 13 9.256 -1.174 -4.647 1.00 24.32 N ATOM 193 CA VAL A 13 8.431 -2.268 -5.146 1.00 2.42 C ATOM 194 C VAL A 13 8.833 -3.593 -4.509 1.00 21.32 C ATOM 195 O VAL A 13 8.026 -4.518 -4.413 1.00 70.15 O ATOM 196 CB VAL A 13 8.533 -2.395 -6.677 1.00 61.15 C ATOM 197 CG1 VAL A 13 7.600 -3.483 -7.187 1.00 4.32 C ATOM 198 CG2 VAL A 13 8.226 -1.062 -7.344 1.00 64.12 C ATOM 0 H VAL A 13 9.887 -0.772 -5.340 1.00 24.32 H new ATOM 0 HA VAL A 13 7.401 -2.036 -4.877 1.00 2.42 H new ATOM 0 HB VAL A 13 9.554 -2.677 -6.933 1.00 61.15 H new ATOM 0 HG11 VAL A 13 7.686 -3.558 -8.271 1.00 4.32 H new ATOM 0 HG12 VAL A 13 7.872 -4.437 -6.735 1.00 4.32 H new ATOM 0 HG13 VAL A 13 6.572 -3.235 -6.921 1.00 4.32 H new ATOM 0 HG21 VAL A 13 8.303 -1.170 -8.426 1.00 64.12 H new ATOM 0 HG22 VAL A 13 7.216 -0.748 -7.082 1.00 64.12 H new ATOM 0 HG23 VAL A 13 8.939 -0.312 -7.003 1.00 64.12 H new ATOM 208 N SER A 14 10.086 -3.679 -4.073 1.00 43.13 N ATOM 209 CA SER A 14 10.596 -4.894 -3.449 1.00 5.14 C ATOM 210 C SER A 14 9.758 -5.272 -2.231 1.00 2.51 C ATOM 211 O SER A 14 9.632 -6.447 -1.888 1.00 23.00 O ATOM 212 CB SER A 14 12.058 -4.704 -3.037 1.00 73.41 C ATOM 213 OG SER A 14 12.828 -4.192 -4.110 1.00 11.53 O ATOM 0 H SER A 14 10.766 -2.922 -4.140 1.00 43.13 H new ATOM 0 HA SER A 14 10.532 -5.702 -4.177 1.00 5.14 H new ATOM 0 HB2 SER A 14 12.114 -4.023 -2.188 1.00 73.41 H new ATOM 0 HB3 SER A 14 12.474 -5.657 -2.709 1.00 73.41 H new ATOM 0 HG SER A 14 13.757 -4.078 -3.821 1.00 11.53 H new ATOM 219 N LYS A 15 9.186 -4.265 -1.579 1.00 52.32 N ATOM 220 CA LYS A 15 8.358 -4.488 -0.400 1.00 55.02 C ATOM 221 C LYS A 15 7.037 -5.150 -0.780 1.00 51.02 C ATOM 222 O LYS A 15 6.437 -5.866 0.022 1.00 13.24 O ATOM 223 CB LYS A 15 8.088 -3.164 0.318 1.00 52.30 C ATOM 224 CG LYS A 15 9.038 -2.893 1.472 1.00 31.04 C ATOM 225 CD LYS A 15 10.489 -2.945 1.025 1.00 61.43 C ATOM 226 CE LYS A 15 11.431 -2.510 2.136 1.00 12.24 C ATOM 227 NZ LYS A 15 11.084 -1.159 2.660 1.00 60.42 N ATOM 0 H LYS A 15 9.281 -3.286 -1.848 1.00 52.32 H new ATOM 0 HA LYS A 15 8.899 -5.155 0.271 1.00 55.02 H new ATOM 0 HB2 LYS A 15 8.162 -2.349 -0.402 1.00 52.30 H new ATOM 0 HB3 LYS A 15 7.065 -3.166 0.694 1.00 52.30 H new ATOM 0 HG2 LYS A 15 8.823 -1.913 1.899 1.00 31.04 H new ATOM 0 HG3 LYS A 15 8.873 -3.627 2.260 1.00 31.04 H new ATOM 0 HD2 LYS A 15 10.738 -3.959 0.712 1.00 61.43 H new ATOM 0 HD3 LYS A 15 10.627 -2.300 0.157 1.00 61.43 H new ATOM 0 HE2 LYS A 15 11.394 -3.235 2.949 1.00 12.24 H new ATOM 0 HE3 LYS A 15 12.455 -2.503 1.762 1.00 12.24 H new ATOM 0 HZ1 LYS A 15 11.950 -0.673 2.968 1.00 60.42 H new ATOM 0 HZ2 LYS A 15 10.623 -0.604 1.911 1.00 60.42 H new ATOM 0 HZ3 LYS A 15 10.436 -1.256 3.468 1.00 60.42 H new ATOM 241 N CYS A 16 6.591 -4.909 -2.008 1.00 44.33 N ATOM 242 CA CYS A 16 5.343 -5.483 -2.495 1.00 43.14 C ATOM 243 C CYS A 16 5.330 -6.997 -2.308 1.00 32.11 C ATOM 244 O CYS A 16 4.275 -7.598 -2.106 1.00 42.30 O ATOM 245 CB CYS A 16 5.142 -5.139 -3.973 1.00 70.21 C ATOM 246 SG CYS A 16 3.612 -5.818 -4.692 1.00 25.30 S ATOM 0 H CYS A 16 7.076 -4.319 -2.685 1.00 44.33 H new ATOM 0 HA CYS A 16 4.525 -5.056 -1.914 1.00 43.14 H new ATOM 0 HB2 CYS A 16 5.134 -4.055 -4.085 1.00 70.21 H new ATOM 0 HB3 CYS A 16 5.994 -5.511 -4.541 1.00 70.21 H new ATOM 251 N GLN A 17 6.510 -7.606 -2.376 1.00 60.30 N ATOM 252 CA GLN A 17 6.633 -9.049 -2.214 1.00 64.51 C ATOM 253 C GLN A 17 6.067 -9.498 -0.871 1.00 23.13 C ATOM 254 O GLN A 17 5.674 -10.653 -0.704 1.00 52.33 O ATOM 255 CB GLN A 17 8.100 -9.473 -2.330 1.00 34.30 C ATOM 256 CG GLN A 17 8.928 -9.141 -1.099 1.00 74.11 C ATOM 257 CD GLN A 17 10.414 -9.091 -1.392 1.00 30.04 C ATOM 258 OE1 GLN A 17 10.828 -8.759 -2.503 1.00 20.41 O ATOM 259 NE2 GLN A 17 11.226 -9.420 -0.394 1.00 3.52 N ATOM 0 H GLN A 17 7.393 -7.123 -2.542 1.00 60.30 H new ATOM 0 HA GLN A 17 6.059 -9.528 -3.007 1.00 64.51 H new ATOM 0 HB2 GLN A 17 8.146 -10.547 -2.510 1.00 34.30 H new ATOM 0 HB3 GLN A 17 8.543 -8.985 -3.198 1.00 34.30 H new ATOM 0 HG2 GLN A 17 8.608 -8.179 -0.699 1.00 74.11 H new ATOM 0 HG3 GLN A 17 8.739 -9.886 -0.327 1.00 74.11 H new ATOM 0 HE21 GLN A 17 10.839 -9.689 0.511 1.00 3.52 H new ATOM 0 HE22 GLN A 17 12.236 -9.404 -0.532 1.00 3.52 H new ATOM 268 N LEU A 18 6.030 -8.577 0.087 1.00 44.14 N ATOM 269 CA LEU A 18 5.513 -8.877 1.417 1.00 55.11 C ATOM 270 C LEU A 18 4.139 -8.245 1.622 1.00 42.11 C ATOM 271 O LEU A 18 3.905 -7.103 1.226 1.00 34.20 O ATOM 272 CB LEU A 18 6.481 -8.375 2.488 1.00 43.30 C ATOM 273 CG LEU A 18 7.906 -8.927 2.417 1.00 21.41 C ATOM 274 CD1 LEU A 18 8.853 -8.071 3.243 1.00 30.42 C ATOM 275 CD2 LEU A 18 7.940 -10.374 2.890 1.00 45.22 C ATOM 0 H LEU A 18 6.352 -7.617 -0.033 1.00 44.14 H new ATOM 0 HA LEU A 18 5.413 -9.959 1.505 1.00 55.11 H new ATOM 0 HB2 LEU A 18 6.530 -7.288 2.424 1.00 43.30 H new ATOM 0 HB3 LEU A 18 6.067 -8.618 3.466 1.00 43.30 H new ATOM 0 HG LEU A 18 8.236 -8.896 1.379 1.00 21.41 H new ATOM 0 HD11 LEU A 18 9.862 -8.480 3.180 1.00 30.42 H new ATOM 0 HD12 LEU A 18 8.850 -7.051 2.859 1.00 30.42 H new ATOM 0 HD13 LEU A 18 8.527 -8.068 4.283 1.00 30.42 H new ATOM 0 HD21 LEU A 18 8.961 -10.751 2.833 1.00 45.22 H new ATOM 0 HD22 LEU A 18 7.590 -10.428 3.921 1.00 45.22 H new ATOM 0 HD23 LEU A 18 7.293 -10.980 2.255 1.00 45.22 H new ATOM 287 N ALA A 19 3.236 -8.995 2.244 1.00 54.34 N ATOM 288 CA ALA A 19 1.887 -8.507 2.505 1.00 20.24 C ATOM 289 C ALA A 19 1.820 -7.766 3.837 1.00 72.02 C ATOM 290 O ALA A 19 1.148 -6.742 3.954 1.00 75.51 O ATOM 291 CB ALA A 19 0.896 -9.662 2.491 1.00 34.23 C ATOM 0 H ALA A 19 3.414 -9.943 2.577 1.00 54.34 H new ATOM 0 HA ALA A 19 1.621 -7.805 1.714 1.00 20.24 H new ATOM 0 HB1 ALA A 19 -0.107 -9.283 2.687 1.00 34.23 H new ATOM 0 HB2 ALA A 19 0.916 -10.147 1.515 1.00 34.23 H new ATOM 0 HB3 ALA A 19 1.168 -10.384 3.261 1.00 34.23 H new ATOM 297 N ASN A 20 2.520 -8.290 4.837 1.00 21.51 N ATOM 298 CA ASN A 20 2.538 -7.679 6.160 1.00 43.40 C ATOM 299 C ASN A 20 3.350 -6.386 6.151 1.00 73.10 C ATOM 300 O ASN A 20 3.021 -5.432 6.854 1.00 24.22 O ATOM 301 CB ASN A 20 3.121 -8.653 7.187 1.00 13.42 C ATOM 302 CG ASN A 20 2.290 -9.913 7.323 1.00 24.55 C ATOM 303 OD1 ASN A 20 1.262 -9.923 8.001 1.00 32.23 O ATOM 304 ND2 ASN A 20 2.734 -10.986 6.679 1.00 35.53 N ATOM 0 H ASN A 20 3.083 -9.137 4.756 1.00 21.51 H new ATOM 0 HA ASN A 20 1.511 -7.441 6.437 1.00 43.40 H new ATOM 0 HB2 ASN A 20 4.137 -8.920 6.895 1.00 13.42 H new ATOM 0 HB3 ASN A 20 3.188 -8.158 8.156 1.00 13.42 H new ATOM 0 HD21 ASN A 20 2.218 -11.864 6.735 1.00 35.53 H new ATOM 0 HD22 ASN A 20 3.591 -10.932 6.129 1.00 35.53 H new ATOM 311 N GLN A 21 4.409 -6.366 5.348 1.00 2.44 N ATOM 312 CA GLN A 21 5.266 -5.191 5.249 1.00 45.54 C ATOM 313 C GLN A 21 4.481 -3.985 4.745 1.00 12.51 C ATOM 314 O GLN A 21 4.588 -2.887 5.294 1.00 34.50 O ATOM 315 CB GLN A 21 6.445 -5.472 4.315 1.00 22.21 C ATOM 316 CG GLN A 21 7.491 -4.369 4.306 1.00 23.44 C ATOM 317 CD GLN A 21 7.812 -3.858 5.697 1.00 3.41 C ATOM 318 OE1 GLN A 21 7.219 -2.886 6.166 1.00 41.45 O ATOM 319 NE2 GLN A 21 8.753 -4.513 6.367 1.00 42.20 N ATOM 0 H GLN A 21 4.693 -7.148 4.758 1.00 2.44 H new ATOM 0 HA GLN A 21 5.645 -4.964 6.245 1.00 45.54 H new ATOM 0 HB2 GLN A 21 6.918 -6.408 4.613 1.00 22.21 H new ATOM 0 HB3 GLN A 21 6.069 -5.613 3.302 1.00 22.21 H new ATOM 0 HG2 GLN A 21 8.403 -4.742 3.841 1.00 23.44 H new ATOM 0 HG3 GLN A 21 7.136 -3.541 3.692 1.00 23.44 H new ATOM 0 HE21 GLN A 21 9.219 -5.314 5.940 1.00 42.20 H new ATOM 0 HE22 GLN A 21 9.010 -4.216 7.308 1.00 42.20 H new ATOM 328 N CYS A 22 3.691 -4.194 3.697 1.00 41.02 N ATOM 329 CA CYS A 22 2.888 -3.124 3.118 1.00 75.11 C ATOM 330 C CYS A 22 1.966 -2.508 4.166 1.00 22.25 C ATOM 331 O CYS A 22 2.047 -1.314 4.453 1.00 34.41 O ATOM 332 CB CYS A 22 2.060 -3.656 1.946 1.00 24.45 C ATOM 333 SG CYS A 22 2.585 -3.028 0.319 1.00 3.23 S ATOM 0 H CYS A 22 3.590 -5.096 3.231 1.00 41.02 H new ATOM 0 HA CYS A 22 3.566 -2.351 2.755 1.00 75.11 H new ATOM 0 HB2 CYS A 22 2.117 -4.744 1.939 1.00 24.45 H new ATOM 0 HB3 CYS A 22 1.014 -3.393 2.105 1.00 24.45 H new ATOM 338 N ASN A 23 1.091 -3.332 4.735 1.00 54.13 N ATOM 339 CA ASN A 23 0.154 -2.868 5.752 1.00 43.33 C ATOM 340 C ASN A 23 0.896 -2.331 6.972 1.00 61.40 C ATOM 341 O ASN A 23 0.417 -1.426 7.655 1.00 51.13 O ATOM 342 CB ASN A 23 -0.782 -4.005 6.169 1.00 4.44 C ATOM 343 CG ASN A 23 -1.455 -3.739 7.502 1.00 54.54 C ATOM 344 OD1 ASN A 23 -2.563 -3.201 7.553 1.00 5.41 O ATOM 345 ND2 ASN A 23 -0.790 -4.115 8.587 1.00 52.12 N ATOM 0 H ASN A 23 1.012 -4.323 4.509 1.00 54.13 H new ATOM 0 HA ASN A 23 -0.437 -2.058 5.324 1.00 43.33 H new ATOM 0 HB2 ASN A 23 -1.544 -4.145 5.402 1.00 4.44 H new ATOM 0 HB3 ASN A 23 -0.216 -4.935 6.230 1.00 4.44 H new ATOM 0 HD21 ASN A 23 -1.194 -3.962 9.511 1.00 52.12 H new ATOM 0 HD22 ASN A 23 0.125 -4.557 8.497 1.00 52.12 H new ATOM 352 N TYR A 24 2.069 -2.895 7.238 1.00 21.24 N ATOM 353 CA TYR A 24 2.877 -2.475 8.377 1.00 22.12 C ATOM 354 C TYR A 24 3.260 -1.003 8.261 1.00 41.24 C ATOM 355 O TYR A 24 3.091 -0.229 9.203 1.00 43.45 O ATOM 356 CB TYR A 24 4.138 -3.335 8.479 1.00 1.31 C ATOM 357 CG TYR A 24 5.099 -2.876 9.552 1.00 42.22 C ATOM 358 CD1 TYR A 24 4.845 -3.129 10.895 1.00 64.45 C ATOM 359 CD2 TYR A 24 6.260 -2.186 9.225 1.00 63.54 C ATOM 360 CE1 TYR A 24 5.719 -2.712 11.879 1.00 43.43 C ATOM 361 CE2 TYR A 24 7.141 -1.766 10.202 1.00 45.53 C ATOM 362 CZ TYR A 24 6.866 -2.030 11.527 1.00 25.13 C ATOM 363 OH TYR A 24 7.741 -1.612 12.504 1.00 51.01 O ATOM 0 H TYR A 24 2.481 -3.643 6.681 1.00 21.24 H new ATOM 0 HA TYR A 24 2.281 -2.606 9.280 1.00 22.12 H new ATOM 0 HB2 TYR A 24 3.849 -4.367 8.679 1.00 1.31 H new ATOM 0 HB3 TYR A 24 4.651 -3.329 7.517 1.00 1.31 H new ATOM 0 HD1 TYR A 24 3.948 -3.661 11.174 1.00 64.45 H new ATOM 0 HD2 TYR A 24 6.477 -1.974 8.188 1.00 63.54 H new ATOM 0 HE1 TYR A 24 5.506 -2.918 12.918 1.00 43.43 H new ATOM 0 HE2 TYR A 24 8.040 -1.234 9.930 1.00 45.53 H new ATOM 0 HH TYR A 24 8.498 -1.148 12.089 1.00 51.01 H new ATOM 373 N ASP A 25 3.775 -0.623 7.096 1.00 41.03 N ATOM 374 CA ASP A 25 4.181 0.757 6.853 1.00 70.53 C ATOM 375 C ASP A 25 2.970 1.633 6.551 1.00 2.01 C ATOM 376 O ASP A 25 2.980 2.836 6.815 1.00 14.35 O ATOM 377 CB ASP A 25 5.175 0.821 5.693 1.00 44.40 C ATOM 378 CG ASP A 25 6.558 0.341 6.088 1.00 41.04 C ATOM 379 OD1 ASP A 25 6.785 0.118 7.295 1.00 25.23 O ATOM 380 OD2 ASP A 25 7.413 0.189 5.190 1.00 32.00 O ATOM 0 H ASP A 25 3.921 -1.251 6.306 1.00 41.03 H new ATOM 0 HA ASP A 25 4.663 1.133 7.755 1.00 70.53 H new ATOM 0 HB2 ASP A 25 4.805 0.213 4.867 1.00 44.40 H new ATOM 0 HB3 ASP A 25 5.240 1.847 5.330 1.00 44.40 H new ATOM 385 N CYS A 26 1.929 1.024 5.995 1.00 54.32 N ATOM 386 CA CYS A 26 0.710 1.749 5.654 1.00 31.03 C ATOM 387 C CYS A 26 -0.077 2.111 6.911 1.00 25.23 C ATOM 388 O CYS A 26 -0.739 3.146 6.965 1.00 54.51 O ATOM 389 CB CYS A 26 -0.162 0.911 4.718 1.00 71.11 C ATOM 390 SG CYS A 26 0.420 0.878 2.991 1.00 32.20 S ATOM 0 H CYS A 26 1.904 0.029 5.771 1.00 54.32 H new ATOM 0 HA CYS A 26 0.995 2.670 5.146 1.00 31.03 H new ATOM 0 HB2 CYS A 26 -0.204 -0.111 5.096 1.00 71.11 H new ATOM 0 HB3 CYS A 26 -1.179 1.301 4.740 1.00 71.11 H new ATOM 395 N LYS A 27 0.002 1.250 7.920 1.00 3.04 N ATOM 396 CA LYS A 27 -0.699 1.478 9.177 1.00 21.21 C ATOM 397 C LYS A 27 0.147 2.317 10.128 1.00 11.44 C ATOM 398 O LYS A 27 -0.335 2.775 11.166 1.00 73.11 O ATOM 399 CB LYS A 27 -1.053 0.143 9.837 1.00 31.22 C ATOM 400 CG LYS A 27 -2.150 -0.620 9.114 1.00 62.43 C ATOM 401 CD LYS A 27 -2.927 -1.516 10.065 1.00 5.25 C ATOM 402 CE LYS A 27 -3.751 -0.700 11.049 1.00 24.11 C ATOM 403 NZ LYS A 27 -3.536 -1.143 12.455 1.00 70.13 N ATOM 0 H LYS A 27 0.545 0.387 7.891 1.00 3.04 H new ATOM 0 HA LYS A 27 -1.617 2.023 8.958 1.00 21.21 H new ATOM 0 HB2 LYS A 27 -0.159 -0.479 9.883 1.00 31.22 H new ATOM 0 HB3 LYS A 27 -1.366 0.327 10.865 1.00 31.22 H new ATOM 0 HG2 LYS A 27 -2.832 0.085 8.638 1.00 62.43 H new ATOM 0 HG3 LYS A 27 -1.711 -1.224 8.320 1.00 62.43 H new ATOM 0 HD2 LYS A 27 -3.584 -2.172 9.494 1.00 5.25 H new ATOM 0 HD3 LYS A 27 -2.234 -2.156 10.611 1.00 5.25 H new ATOM 0 HE2 LYS A 27 -3.488 0.354 10.956 1.00 24.11 H new ATOM 0 HE3 LYS A 27 -4.808 -0.788 10.798 1.00 24.11 H new ATOM 0 HZ1 LYS A 27 -4.115 -0.562 13.094 1.00 70.13 H new ATOM 0 HZ2 LYS A 27 -3.811 -2.142 12.550 1.00 70.13 H new ATOM 0 HZ3 LYS A 27 -2.532 -1.035 12.703 1.00 70.13 H new ATOM 417 N LEU A 28 1.410 2.518 9.769 1.00 32.44 N ATOM 418 CA LEU A 28 2.324 3.305 10.590 1.00 54.01 C ATOM 419 C LEU A 28 2.104 4.798 10.371 1.00 12.31 C ATOM 420 O LEU A 28 1.748 5.526 11.298 1.00 64.10 O ATOM 421 CB LEU A 28 3.774 2.938 10.269 1.00 21.35 C ATOM 422 CG LEU A 28 4.764 3.037 11.430 1.00 62.32 C ATOM 423 CD1 LEU A 28 4.731 4.428 12.043 1.00 1.20 C ATOM 424 CD2 LEU A 28 4.459 1.982 12.483 1.00 63.34 C ATOM 0 H LEU A 28 1.825 2.147 8.914 1.00 32.44 H new ATOM 0 HA LEU A 28 2.122 3.077 11.636 1.00 54.01 H new ATOM 0 HB2 LEU A 28 3.793 1.917 9.887 1.00 21.35 H new ATOM 0 HB3 LEU A 28 4.122 3.586 9.465 1.00 21.35 H new ATOM 0 HG LEU A 28 5.767 2.856 11.043 1.00 62.32 H new ATOM 0 HD11 LEU A 28 5.442 4.479 12.868 1.00 1.20 H new ATOM 0 HD12 LEU A 28 4.999 5.165 11.286 1.00 1.20 H new ATOM 0 HD13 LEU A 28 3.728 4.638 12.415 1.00 1.20 H new ATOM 0 HD21 LEU A 28 5.174 2.068 13.302 1.00 63.34 H new ATOM 0 HD22 LEU A 28 3.449 2.131 12.866 1.00 63.34 H new ATOM 0 HD23 LEU A 28 4.535 0.990 12.037 1.00 63.34 H new ATOM 436 N ASP A 29 2.317 5.247 9.139 1.00 4.00 N ATOM 437 CA ASP A 29 2.140 6.654 8.796 1.00 34.24 C ATOM 438 C ASP A 29 0.741 6.905 8.241 1.00 2.11 C ATOM 439 O ASP A 29 0.027 7.794 8.706 1.00 14.13 O ATOM 440 CB ASP A 29 3.192 7.089 7.777 1.00 63.12 C ATOM 441 CG ASP A 29 4.462 7.592 8.435 1.00 62.43 C ATOM 442 OD1 ASP A 29 4.486 8.766 8.859 1.00 31.54 O ATOM 443 OD2 ASP A 29 5.434 6.811 8.523 1.00 40.02 O ATOM 0 H ASP A 29 2.612 4.657 8.361 1.00 4.00 H new ATOM 0 HA ASP A 29 2.262 7.243 9.705 1.00 34.24 H new ATOM 0 HB2 ASP A 29 3.432 6.249 7.126 1.00 63.12 H new ATOM 0 HB3 ASP A 29 2.778 7.874 7.145 1.00 63.12 H new ATOM 448 N LYS A 30 0.356 6.117 7.243 1.00 15.20 N ATOM 449 CA LYS A 30 -0.957 6.253 6.624 1.00 54.12 C ATOM 450 C LYS A 30 -2.055 5.764 7.562 1.00 52.30 C ATOM 451 O LYS A 30 -3.241 5.993 7.320 1.00 72.43 O ATOM 452 CB LYS A 30 -1.007 5.469 5.310 1.00 13.32 C ATOM 453 CG LYS A 30 -0.725 6.319 4.084 1.00 65.25 C ATOM 454 CD LYS A 30 -1.943 7.131 3.675 1.00 44.42 C ATOM 455 CE LYS A 30 -2.698 6.468 2.535 1.00 71.45 C ATOM 456 NZ LYS A 30 -3.825 5.630 3.029 1.00 73.11 N ATOM 0 H LYS A 30 0.935 5.377 6.845 1.00 15.20 H new ATOM 0 HA LYS A 30 -1.126 7.310 6.417 1.00 54.12 H new ATOM 0 HB2 LYS A 30 -0.281 4.657 5.353 1.00 13.32 H new ATOM 0 HB3 LYS A 30 -1.991 5.012 5.206 1.00 13.32 H new ATOM 0 HG2 LYS A 30 0.109 6.991 4.290 1.00 65.25 H new ATOM 0 HG3 LYS A 30 -0.420 5.677 3.257 1.00 65.25 H new ATOM 0 HD2 LYS A 30 -2.607 7.250 4.532 1.00 44.42 H new ATOM 0 HD3 LYS A 30 -1.630 8.131 3.373 1.00 44.42 H new ATOM 0 HE2 LYS A 30 -3.083 7.233 1.861 1.00 71.45 H new ATOM 0 HE3 LYS A 30 -2.012 5.849 1.956 1.00 71.45 H new ATOM 0 HZ1 LYS A 30 -4.062 4.912 2.315 1.00 73.11 H new ATOM 0 HZ2 LYS A 30 -3.546 5.160 3.914 1.00 73.11 H new ATOM 0 HZ3 LYS A 30 -4.655 6.232 3.204 1.00 73.11 H new ATOM 470 N HIS A 31 -1.653 5.090 8.636 1.00 40.40 N ATOM 471 CA HIS A 31 -2.604 4.571 9.613 1.00 12.31 C ATOM 472 C HIS A 31 -3.716 3.786 8.924 1.00 32.43 C ATOM 473 O HIS A 31 -4.852 3.758 9.394 1.00 35.31 O ATOM 474 CB HIS A 31 -3.203 5.715 10.431 1.00 53.13 C ATOM 475 CG HIS A 31 -2.293 6.223 11.506 1.00 23.21 C ATOM 476 ND1 HIS A 31 -1.675 7.455 11.450 1.00 64.51 N ATOM 477 CD2 HIS A 31 -1.899 5.659 12.672 1.00 43.30 C ATOM 478 CE1 HIS A 31 -0.938 7.625 12.533 1.00 14.35 C ATOM 479 NE2 HIS A 31 -1.057 6.550 13.292 1.00 12.01 N ATOM 0 H HIS A 31 -0.676 4.891 8.851 1.00 40.40 H new ATOM 0 HA HIS A 31 -2.069 3.898 10.282 1.00 12.31 H new ATOM 0 HB2 HIS A 31 -3.454 6.537 9.761 1.00 53.13 H new ATOM 0 HB3 HIS A 31 -4.135 5.377 10.885 1.00 53.13 H new ATOM 0 HD2 HIS A 31 -2.192 4.689 13.045 1.00 43.30 H new ATOM 0 HE1 HIS A 31 -0.340 8.495 12.760 1.00 14.35 H new ATOM 0 HE2 HIS A 31 -0.598 6.405 14.192 1.00 12.01 H new ATOM 487 N ALA A 32 -3.380 3.150 7.806 1.00 21.53 N ATOM 488 CA ALA A 32 -4.349 2.363 7.055 1.00 61.32 C ATOM 489 C ALA A 32 -4.886 1.206 7.891 1.00 0.24 C ATOM 490 O ALA A 32 -4.756 1.201 9.115 1.00 21.33 O ATOM 491 CB ALA A 32 -3.722 1.840 5.770 1.00 31.30 C ATOM 0 H ALA A 32 -2.444 3.165 7.401 1.00 21.53 H new ATOM 0 HA ALA A 32 -5.187 3.012 6.801 1.00 61.32 H new ATOM 0 HB1 ALA A 32 -4.457 1.254 5.219 1.00 31.30 H new ATOM 0 HB2 ALA A 32 -3.394 2.680 5.157 1.00 31.30 H new ATOM 0 HB3 ALA A 32 -2.865 1.212 6.013 1.00 31.30 H new ATOM 497 N ARG A 33 -5.492 0.230 7.224 1.00 64.21 N ATOM 498 CA ARG A 33 -6.051 -0.931 7.906 1.00 2.53 C ATOM 499 C ARG A 33 -5.664 -2.221 7.191 1.00 53.11 C ATOM 500 O ARG A 33 -5.392 -3.238 7.828 1.00 22.42 O ATOM 501 CB ARG A 33 -7.574 -0.816 7.988 1.00 41.34 C ATOM 502 CG ARG A 33 -8.207 -1.791 8.968 1.00 4.42 C ATOM 503 CD ARG A 33 -9.611 -2.182 8.537 1.00 52.41 C ATOM 504 NE ARG A 33 -9.620 -3.418 7.759 1.00 32.35 N ATOM 505 CZ ARG A 33 -10.715 -4.136 7.533 1.00 71.33 C ATOM 506 NH1 ARG A 33 -11.883 -3.741 8.020 1.00 64.24 N ATOM 507 NH2 ARG A 33 -10.643 -5.250 6.816 1.00 3.11 N ATOM 0 H ARG A 33 -5.609 0.220 6.211 1.00 64.21 H new ATOM 0 HA ARG A 33 -5.641 -0.960 8.916 1.00 2.53 H new ATOM 0 HB2 ARG A 33 -7.838 0.201 8.279 1.00 41.34 H new ATOM 0 HB3 ARG A 33 -7.996 -0.984 6.997 1.00 41.34 H new ATOM 0 HG2 ARG A 33 -7.587 -2.684 9.046 1.00 4.42 H new ATOM 0 HG3 ARG A 33 -8.242 -1.340 9.960 1.00 4.42 H new ATOM 0 HD2 ARG A 33 -10.240 -2.304 9.419 1.00 52.41 H new ATOM 0 HD3 ARG A 33 -10.046 -1.377 7.944 1.00 52.41 H new ATOM 0 HE ARG A 33 -8.738 -3.748 7.368 1.00 32.35 H new ATOM 0 HH11 ARG A 33 -11.943 -2.884 8.570 1.00 64.24 H new ATOM 0 HH12 ARG A 33 -12.722 -4.294 7.845 1.00 64.24 H new ATOM 0 HH21 ARG A 33 -9.747 -5.556 6.438 1.00 3.11 H new ATOM 0 HH22 ARG A 33 -11.484 -5.800 6.643 1.00 3.11 H new ATOM 521 N SER A 34 -5.642 -2.172 5.863 1.00 13.52 N ATOM 522 CA SER A 34 -5.294 -3.338 5.060 1.00 5.50 C ATOM 523 C SER A 34 -4.293 -2.967 3.970 1.00 54.00 C ATOM 524 O SER A 34 -4.398 -3.428 2.833 1.00 3.54 O ATOM 525 CB SER A 34 -6.549 -3.944 4.431 1.00 62.42 C ATOM 526 OG SER A 34 -6.381 -5.331 4.192 1.00 30.53 O ATOM 0 H SER A 34 -5.861 -1.337 5.320 1.00 13.52 H new ATOM 0 HA SER A 34 -4.833 -4.076 5.716 1.00 5.50 H new ATOM 0 HB2 SER A 34 -7.403 -3.786 5.090 1.00 62.42 H new ATOM 0 HB3 SER A 34 -6.772 -3.435 3.493 1.00 62.42 H new ATOM 0 HG SER A 34 -7.198 -5.695 3.791 1.00 30.53 H new ATOM 532 N GLY A 35 -3.322 -2.131 4.325 1.00 21.10 N ATOM 533 CA GLY A 35 -2.316 -1.711 3.366 1.00 35.32 C ATOM 534 C GLY A 35 -1.725 -2.877 2.600 1.00 62.22 C ATOM 535 O GLY A 35 -1.134 -3.780 3.191 1.00 24.32 O ATOM 0 H GLY A 35 -3.214 -1.737 5.260 1.00 21.10 H new ATOM 0 HA2 GLY A 35 -2.760 -1.006 2.663 1.00 35.32 H new ATOM 0 HA3 GLY A 35 -1.519 -1.182 3.888 1.00 35.32 H new ATOM 539 N GLU A 36 -1.885 -2.858 1.280 1.00 73.10 N ATOM 540 CA GLU A 36 -1.364 -3.924 0.433 1.00 24.20 C ATOM 541 C GLU A 36 -0.998 -3.391 -0.950 1.00 3.44 C ATOM 542 O GLU A 36 -1.403 -2.292 -1.330 1.00 55.12 O ATOM 543 CB GLU A 36 -2.390 -5.051 0.302 1.00 54.31 C ATOM 544 CG GLU A 36 -1.769 -6.417 0.064 1.00 51.24 C ATOM 545 CD GLU A 36 -2.679 -7.553 0.486 1.00 32.43 C ATOM 546 OE1 GLU A 36 -3.328 -7.430 1.546 1.00 71.12 O ATOM 547 OE2 GLU A 36 -2.744 -8.565 -0.243 1.00 24.53 O ATOM 0 H GLU A 36 -2.371 -2.117 0.775 1.00 73.10 H new ATOM 0 HA GLU A 36 -0.462 -4.317 0.903 1.00 24.20 H new ATOM 0 HB2 GLU A 36 -2.993 -5.089 1.209 1.00 54.31 H new ATOM 0 HB3 GLU A 36 -3.067 -4.821 -0.521 1.00 54.31 H new ATOM 0 HG2 GLU A 36 -1.528 -6.523 -0.994 1.00 51.24 H new ATOM 0 HG3 GLU A 36 -0.830 -6.486 0.613 1.00 51.24 H new ATOM 554 N CYS A 37 -0.228 -4.176 -1.695 1.00 51.43 N ATOM 555 CA CYS A 37 0.195 -3.784 -3.034 1.00 41.55 C ATOM 556 C CYS A 37 -0.610 -4.526 -4.098 1.00 24.51 C ATOM 557 O CYS A 37 -1.074 -5.644 -3.871 1.00 53.33 O ATOM 558 CB CYS A 37 1.688 -4.061 -3.223 1.00 14.42 C ATOM 559 SG CYS A 37 2.100 -5.826 -3.399 1.00 31.45 S ATOM 0 H CYS A 37 0.116 -5.088 -1.394 1.00 51.43 H new ATOM 0 HA CYS A 37 0.014 -2.715 -3.146 1.00 41.55 H new ATOM 0 HB2 CYS A 37 2.036 -3.528 -4.107 1.00 14.42 H new ATOM 0 HB3 CYS A 37 2.233 -3.655 -2.371 1.00 14.42 H new ATOM 564 N PHE A 38 -0.768 -3.898 -5.258 1.00 52.11 N ATOM 565 CA PHE A 38 -1.516 -4.498 -6.356 1.00 35.12 C ATOM 566 C PHE A 38 -1.234 -3.772 -7.668 1.00 31.12 C ATOM 567 O PHE A 38 -0.566 -2.738 -7.686 1.00 72.01 O ATOM 568 CB PHE A 38 -3.017 -4.467 -6.056 1.00 74.24 C ATOM 569 CG PHE A 38 -3.777 -5.603 -6.681 1.00 61.02 C ATOM 570 CD1 PHE A 38 -3.421 -6.917 -6.424 1.00 3.34 C ATOM 571 CD2 PHE A 38 -4.847 -5.356 -7.526 1.00 4.45 C ATOM 572 CE1 PHE A 38 -4.118 -7.963 -6.996 1.00 64.22 C ATOM 573 CE2 PHE A 38 -5.547 -6.399 -8.102 1.00 13.14 C ATOM 574 CZ PHE A 38 -5.182 -7.704 -7.837 1.00 32.34 C ATOM 0 H PHE A 38 -0.388 -2.974 -5.462 1.00 52.11 H new ATOM 0 HA PHE A 38 -1.194 -5.534 -6.458 1.00 35.12 H new ATOM 0 HB2 PHE A 38 -3.164 -4.492 -4.976 1.00 74.24 H new ATOM 0 HB3 PHE A 38 -3.431 -3.524 -6.412 1.00 74.24 H new ATOM 0 HD1 PHE A 38 -2.588 -7.126 -5.769 1.00 3.34 H new ATOM 0 HD2 PHE A 38 -5.137 -4.337 -7.737 1.00 4.45 H new ATOM 0 HE1 PHE A 38 -3.831 -8.983 -6.786 1.00 64.22 H new ATOM 0 HE2 PHE A 38 -6.379 -6.194 -8.759 1.00 13.14 H new ATOM 0 HZ PHE A 38 -5.728 -8.520 -8.287 1.00 32.34 H new ATOM 584 N TYR A 39 -1.746 -4.322 -8.764 1.00 20.14 N ATOM 585 CA TYR A 39 -1.546 -3.729 -10.080 1.00 52.35 C ATOM 586 C TYR A 39 -2.311 -2.415 -10.208 1.00 40.13 C ATOM 587 O TYR A 39 -3.436 -2.290 -9.725 1.00 50.31 O ATOM 588 CB TYR A 39 -1.994 -4.701 -11.174 1.00 22.45 C ATOM 589 CG TYR A 39 -1.091 -5.906 -11.320 1.00 12.53 C ATOM 590 CD1 TYR A 39 -1.094 -6.919 -10.369 1.00 54.14 C ATOM 591 CD2 TYR A 39 -0.236 -6.029 -12.407 1.00 20.21 C ATOM 592 CE1 TYR A 39 -0.271 -8.022 -10.498 1.00 12.42 C ATOM 593 CE2 TYR A 39 0.589 -7.129 -12.544 1.00 63.14 C ATOM 594 CZ TYR A 39 0.568 -8.122 -11.587 1.00 64.32 C ATOM 595 OH TYR A 39 1.390 -9.218 -11.720 1.00 3.42 O ATOM 0 H TYR A 39 -2.302 -5.177 -8.766 1.00 20.14 H new ATOM 0 HA TYR A 39 -0.482 -3.522 -10.199 1.00 52.35 H new ATOM 0 HB2 TYR A 39 -3.006 -5.040 -10.955 1.00 22.45 H new ATOM 0 HB3 TYR A 39 -2.035 -4.171 -12.125 1.00 22.45 H new ATOM 0 HD1 TYR A 39 -1.750 -6.843 -9.515 1.00 54.14 H new ATOM 0 HD2 TYR A 39 -0.215 -5.253 -13.157 1.00 20.21 H new ATOM 0 HE1 TYR A 39 -0.285 -8.801 -9.750 1.00 12.42 H new ATOM 0 HE2 TYR A 39 1.247 -7.211 -13.396 1.00 63.14 H new ATOM 0 HH TYR A 39 1.916 -9.134 -12.542 1.00 3.42 H new ATOM 605 N ASP A 40 -1.691 -1.439 -10.863 1.00 50.02 N ATOM 606 CA ASP A 40 -2.312 -0.134 -11.057 1.00 72.44 C ATOM 607 C ASP A 40 -2.827 0.016 -12.486 1.00 23.22 C ATOM 608 O ASP A 40 -2.537 -0.812 -13.349 1.00 14.41 O ATOM 609 CB ASP A 40 -1.315 0.981 -10.741 1.00 54.41 C ATOM 610 CG ASP A 40 -1.319 1.363 -9.274 1.00 61.31 C ATOM 611 OD1 ASP A 40 -1.191 0.456 -8.425 1.00 61.51 O ATOM 612 OD2 ASP A 40 -1.450 2.567 -8.974 1.00 4.51 O ATOM 0 H ASP A 40 -0.759 -1.527 -11.268 1.00 50.02 H new ATOM 0 HA ASP A 40 -3.159 -0.057 -10.375 1.00 72.44 H new ATOM 0 HB2 ASP A 40 -0.313 0.660 -11.027 1.00 54.41 H new ATOM 0 HB3 ASP A 40 -1.553 1.858 -11.342 1.00 54.41 H new ATOM 617 N GLU A 41 -3.593 1.076 -12.725 1.00 64.55 N ATOM 618 CA GLU A 41 -4.148 1.332 -14.049 1.00 1.25 C ATOM 619 C GLU A 41 -3.040 1.451 -15.091 1.00 44.23 C ATOM 620 O GLU A 41 -3.272 1.263 -16.286 1.00 4.41 O ATOM 621 CB GLU A 41 -4.989 2.610 -14.034 1.00 74.12 C ATOM 622 CG GLU A 41 -5.882 2.737 -12.812 1.00 5.53 C ATOM 623 CD GLU A 41 -6.698 1.487 -12.552 1.00 30.32 C ATOM 624 OE1 GLU A 41 -7.558 1.154 -13.395 1.00 64.21 O ATOM 625 OE2 GLU A 41 -6.477 0.839 -11.506 1.00 53.53 O ATOM 0 H GLU A 41 -3.843 1.770 -12.021 1.00 64.55 H new ATOM 0 HA GLU A 41 -4.785 0.489 -14.317 1.00 1.25 H new ATOM 0 HB2 GLU A 41 -4.324 3.473 -14.079 1.00 74.12 H new ATOM 0 HB3 GLU A 41 -5.608 2.638 -14.931 1.00 74.12 H new ATOM 0 HG2 GLU A 41 -5.267 2.953 -11.938 1.00 5.53 H new ATOM 0 HG3 GLU A 41 -6.555 3.584 -12.945 1.00 5.53 H new ATOM 632 N LYS A 42 -1.834 1.764 -14.630 1.00 44.21 N ATOM 633 CA LYS A 42 -0.688 1.908 -15.520 1.00 3.23 C ATOM 634 C LYS A 42 0.053 0.583 -15.673 1.00 14.41 C ATOM 635 O LYS A 42 1.186 0.547 -16.151 1.00 23.14 O ATOM 636 CB LYS A 42 0.267 2.980 -14.986 1.00 61.33 C ATOM 637 CG LYS A 42 -0.327 4.377 -14.984 1.00 50.11 C ATOM 638 CD LYS A 42 0.685 5.412 -14.523 1.00 61.11 C ATOM 639 CE LYS A 42 1.596 5.846 -15.660 1.00 44.05 C ATOM 640 NZ LYS A 42 2.260 7.149 -15.375 1.00 23.52 N ATOM 0 H LYS A 42 -1.625 1.923 -13.644 1.00 44.21 H new ATOM 0 HA LYS A 42 -1.057 2.213 -16.499 1.00 3.23 H new ATOM 0 HB2 LYS A 42 0.562 2.718 -13.970 1.00 61.33 H new ATOM 0 HB3 LYS A 42 1.174 2.981 -15.591 1.00 61.33 H new ATOM 0 HG2 LYS A 42 -0.674 4.627 -15.987 1.00 50.11 H new ATOM 0 HG3 LYS A 42 -1.198 4.402 -14.330 1.00 50.11 H new ATOM 0 HD2 LYS A 42 0.162 6.281 -14.123 1.00 61.11 H new ATOM 0 HD3 LYS A 42 1.285 5.000 -13.712 1.00 61.11 H new ATOM 0 HE2 LYS A 42 2.354 5.082 -15.829 1.00 44.05 H new ATOM 0 HE3 LYS A 42 1.016 5.928 -16.579 1.00 44.05 H new ATOM 0 HZ1 LYS A 42 2.872 7.409 -16.175 1.00 23.52 H new ATOM 0 HZ2 LYS A 42 1.537 7.884 -15.239 1.00 23.52 H new ATOM 0 HZ3 LYS A 42 2.835 7.064 -14.512 1.00 23.52 H new ATOM 654 N ARG A 43 -0.597 -0.502 -15.265 1.00 54.41 N ATOM 655 CA ARG A 43 -0.001 -1.829 -15.358 1.00 23.25 C ATOM 656 C ARG A 43 1.306 -1.894 -14.572 1.00 11.34 C ATOM 657 O ARG A 43 2.284 -2.489 -15.022 1.00 13.50 O ATOM 658 CB ARG A 43 0.254 -2.197 -16.821 1.00 1.40 C ATOM 659 CG ARG A 43 -0.987 -2.684 -17.551 1.00 42.51 C ATOM 660 CD ARG A 43 -1.764 -1.528 -18.162 1.00 45.44 C ATOM 661 NE ARG A 43 -1.015 -0.870 -19.230 1.00 1.44 N ATOM 662 CZ ARG A 43 -0.867 -1.381 -20.447 1.00 52.22 C ATOM 663 NH1 ARG A 43 -1.416 -2.549 -20.750 1.00 1.05 N ATOM 664 NH2 ARG A 43 -0.172 -0.722 -21.365 1.00 10.24 N ATOM 0 H ARG A 43 -1.536 -0.488 -14.867 1.00 54.41 H new ATOM 0 HA ARG A 43 -0.701 -2.545 -14.927 1.00 23.25 H new ATOM 0 HB2 ARG A 43 0.653 -1.327 -17.342 1.00 1.40 H new ATOM 0 HB3 ARG A 43 1.019 -2.973 -16.864 1.00 1.40 H new ATOM 0 HG2 ARG A 43 -0.698 -3.384 -18.335 1.00 42.51 H new ATOM 0 HG3 ARG A 43 -1.628 -3.229 -16.858 1.00 42.51 H new ATOM 0 HD2 ARG A 43 -2.711 -1.896 -18.557 1.00 45.44 H new ATOM 0 HD3 ARG A 43 -2.003 -0.801 -17.386 1.00 45.44 H new ATOM 0 HE ARG A 43 -0.582 0.032 -19.030 1.00 1.44 H new ATOM 0 HH11 ARG A 43 -1.954 -3.057 -20.048 1.00 1.05 H new ATOM 0 HH12 ARG A 43 -1.301 -2.939 -21.685 1.00 1.05 H new ATOM 0 HH21 ARG A 43 0.250 0.178 -21.137 1.00 10.24 H new ATOM 0 HH22 ARG A 43 -0.059 -1.116 -22.299 1.00 10.24 H new ATOM 678 N ASN A 44 1.313 -1.277 -13.394 1.00 13.22 N ATOM 679 CA ASN A 44 2.499 -1.264 -12.546 1.00 4.31 C ATOM 680 C ASN A 44 2.160 -1.719 -11.129 1.00 14.23 C ATOM 681 O ASN A 44 1.051 -1.494 -10.642 1.00 34.01 O ATOM 682 CB ASN A 44 3.111 0.138 -12.510 1.00 52.03 C ATOM 683 CG ASN A 44 4.622 0.112 -12.622 1.00 41.52 C ATOM 684 OD1 ASN A 44 5.260 -0.903 -12.343 1.00 34.34 O ATOM 685 ND2 ASN A 44 5.204 1.233 -13.032 1.00 4.21 N ATOM 0 H ASN A 44 0.511 -0.780 -13.006 1.00 13.22 H new ATOM 0 HA ASN A 44 3.224 -1.959 -12.969 1.00 4.31 H new ATOM 0 HB2 ASN A 44 2.699 0.732 -13.326 1.00 52.03 H new ATOM 0 HB3 ASN A 44 2.827 0.632 -11.581 1.00 52.03 H new ATOM 0 HD21 ASN A 44 6.219 1.276 -13.126 1.00 4.21 H new ATOM 0 HD22 ASN A 44 4.636 2.051 -13.253 1.00 4.21 H new ATOM 692 N LEU A 45 3.122 -2.359 -10.473 1.00 34.01 N ATOM 693 CA LEU A 45 2.925 -2.845 -9.111 1.00 44.24 C ATOM 694 C LEU A 45 3.347 -1.793 -8.091 1.00 53.45 C ATOM 695 O LEU A 45 4.481 -1.317 -8.110 1.00 44.53 O ATOM 696 CB LEU A 45 3.721 -4.133 -8.890 1.00 30.31 C ATOM 697 CG LEU A 45 3.752 -5.113 -10.064 1.00 34.21 C ATOM 698 CD1 LEU A 45 4.783 -6.204 -9.821 1.00 52.23 C ATOM 699 CD2 LEU A 45 2.374 -5.720 -10.288 1.00 53.10 C ATOM 0 H LEU A 45 4.045 -2.553 -10.861 1.00 34.01 H new ATOM 0 HA LEU A 45 1.863 -3.051 -8.974 1.00 44.24 H new ATOM 0 HB2 LEU A 45 4.747 -3.864 -8.640 1.00 30.31 H new ATOM 0 HB3 LEU A 45 3.307 -4.648 -8.023 1.00 30.31 H new ATOM 0 HG LEU A 45 4.037 -4.565 -10.962 1.00 34.21 H new ATOM 0 HD11 LEU A 45 4.791 -6.892 -10.666 1.00 52.23 H new ATOM 0 HD12 LEU A 45 5.770 -5.754 -9.710 1.00 52.23 H new ATOM 0 HD13 LEU A 45 4.528 -6.749 -8.912 1.00 52.23 H new ATOM 0 HD21 LEU A 45 2.414 -6.415 -11.127 1.00 53.10 H new ATOM 0 HD22 LEU A 45 2.061 -6.253 -9.390 1.00 53.10 H new ATOM 0 HD23 LEU A 45 1.659 -4.927 -10.507 1.00 53.10 H new ATOM 711 N GLN A 46 2.426 -1.436 -7.203 1.00 4.55 N ATOM 712 CA GLN A 46 2.704 -0.440 -6.173 1.00 74.30 C ATOM 713 C GLN A 46 2.007 -0.801 -4.865 1.00 74.23 C ATOM 714 O GLN A 46 1.076 -1.607 -4.847 1.00 12.40 O ATOM 715 CB GLN A 46 2.253 0.945 -6.639 1.00 51.51 C ATOM 716 CG GLN A 46 2.836 1.354 -7.983 1.00 0.32 C ATOM 717 CD GLN A 46 4.339 1.549 -7.932 1.00 35.24 C ATOM 718 OE1 GLN A 46 4.970 1.324 -6.898 1.00 61.15 O ATOM 719 NE2 GLN A 46 4.920 1.968 -9.049 1.00 60.13 N ATOM 0 H GLN A 46 1.482 -1.820 -7.175 1.00 4.55 H new ATOM 0 HA GLN A 46 3.780 -0.425 -5.998 1.00 74.30 H new ATOM 0 HB2 GLN A 46 1.165 0.961 -6.704 1.00 51.51 H new ATOM 0 HB3 GLN A 46 2.538 1.683 -5.889 1.00 51.51 H new ATOM 0 HG2 GLN A 46 2.597 0.592 -8.725 1.00 0.32 H new ATOM 0 HG3 GLN A 46 2.364 2.280 -8.313 1.00 0.32 H new ATOM 0 HE21 GLN A 46 4.358 2.142 -9.882 1.00 60.13 H new ATOM 0 HE22 GLN A 46 5.929 2.116 -9.074 1.00 60.13 H new ATOM 728 N CYS A 47 2.464 -0.200 -3.772 1.00 71.33 N ATOM 729 CA CYS A 47 1.887 -0.458 -2.458 1.00 70.22 C ATOM 730 C CYS A 47 0.818 0.579 -2.121 1.00 4.44 C ATOM 731 O CYS A 47 1.125 1.749 -1.894 1.00 44.41 O ATOM 732 CB CYS A 47 2.979 -0.448 -1.387 1.00 72.34 C ATOM 733 SG CYS A 47 2.429 -1.056 0.240 1.00 13.23 S ATOM 0 H CYS A 47 3.233 0.470 -3.770 1.00 71.33 H new ATOM 0 HA CYS A 47 1.420 -1.442 -2.481 1.00 70.22 H new ATOM 0 HB2 CYS A 47 3.814 -1.060 -1.729 1.00 72.34 H new ATOM 0 HB3 CYS A 47 3.354 0.569 -1.275 1.00 72.34 H new ATOM 738 N ILE A 48 -0.435 0.140 -2.089 1.00 51.43 N ATOM 739 CA ILE A 48 -1.547 1.029 -1.778 1.00 74.02 C ATOM 740 C ILE A 48 -1.994 0.864 -0.329 1.00 32.21 C ATOM 741 O ILE A 48 -1.988 -0.242 0.212 1.00 24.33 O ATOM 742 CB ILE A 48 -2.749 0.773 -2.706 1.00 74.33 C ATOM 743 CG1 ILE A 48 -2.304 0.791 -4.170 1.00 3.24 C ATOM 744 CG2 ILE A 48 -3.836 1.810 -2.464 1.00 42.00 C ATOM 745 CD1 ILE A 48 -1.999 -0.582 -4.726 1.00 50.33 C ATOM 0 H ILE A 48 -0.706 -0.826 -2.275 1.00 51.43 H new ATOM 0 HA ILE A 48 -1.190 2.047 -1.932 1.00 74.02 H new ATOM 0 HB ILE A 48 -3.158 -0.212 -2.482 1.00 74.33 H new ATOM 0 HG12 ILE A 48 -3.086 1.253 -4.773 1.00 3.24 H new ATOM 0 HG13 ILE A 48 -1.417 1.417 -4.264 1.00 3.24 H new ATOM 0 HG21 ILE A 48 -4.679 1.615 -3.127 1.00 42.00 H new ATOM 0 HG22 ILE A 48 -4.169 1.753 -1.428 1.00 42.00 H new ATOM 0 HG23 ILE A 48 -3.440 2.806 -2.663 1.00 42.00 H new ATOM 0 HD11 ILE A 48 -1.690 -0.492 -5.767 1.00 50.33 H new ATOM 0 HD12 ILE A 48 -1.196 -1.039 -4.147 1.00 50.33 H new ATOM 0 HD13 ILE A 48 -2.891 -1.206 -4.665 1.00 50.33 H new ATOM 757 N CYS A 49 -2.383 1.972 0.294 1.00 35.30 N ATOM 758 CA CYS A 49 -2.835 1.951 1.680 1.00 45.33 C ATOM 759 C CYS A 49 -4.288 2.405 1.785 1.00 73.31 C ATOM 760 O CYS A 49 -4.665 3.446 1.248 1.00 44.23 O ATOM 761 CB CYS A 49 -1.946 2.851 2.541 1.00 64.44 C ATOM 762 SG CYS A 49 -0.160 2.627 2.252 1.00 34.24 S ATOM 0 H CYS A 49 -2.394 2.895 -0.139 1.00 35.30 H new ATOM 0 HA CYS A 49 -2.765 0.926 2.044 1.00 45.33 H new ATOM 0 HB2 CYS A 49 -2.207 3.892 2.349 1.00 64.44 H new ATOM 0 HB3 CYS A 49 -2.160 2.657 3.592 1.00 64.44 H new ATOM 767 N ASP A 50 -5.100 1.615 2.480 1.00 3.11 N ATOM 768 CA ASP A 50 -6.511 1.935 2.657 1.00 14.12 C ATOM 769 C ASP A 50 -6.823 2.228 4.121 1.00 23.01 C ATOM 770 O ASP A 50 -6.610 1.384 4.992 1.00 15.34 O ATOM 771 CB ASP A 50 -7.383 0.782 2.158 1.00 33.31 C ATOM 772 CG ASP A 50 -7.284 0.587 0.659 1.00 63.22 C ATOM 773 OD1 ASP A 50 -6.312 1.092 0.057 1.00 53.30 O ATOM 774 OD2 ASP A 50 -8.177 -0.071 0.085 1.00 32.42 O ATOM 0 H ASP A 50 -4.805 0.748 2.930 1.00 3.11 H new ATOM 0 HA ASP A 50 -6.732 2.828 2.072 1.00 14.12 H new ATOM 0 HB2 ASP A 50 -7.086 -0.138 2.661 1.00 33.31 H new ATOM 0 HB3 ASP A 50 -8.422 0.973 2.429 1.00 33.31 H new ATOM 779 N TYR A 51 -7.325 3.430 4.385 1.00 63.11 N ATOM 780 CA TYR A 51 -7.662 3.836 5.744 1.00 64.12 C ATOM 781 C TYR A 51 -9.167 4.025 5.898 1.00 1.32 C ATOM 782 O TYR A 51 -9.776 4.846 5.210 1.00 23.14 O ATOM 783 CB TYR A 51 -6.933 5.131 6.107 1.00 41.35 C ATOM 784 CG TYR A 51 -7.294 5.666 7.474 1.00 55.55 C ATOM 785 CD1 TYR A 51 -7.423 4.814 8.564 1.00 64.04 C ATOM 786 CD2 TYR A 51 -7.505 7.025 7.676 1.00 34.11 C ATOM 787 CE1 TYR A 51 -7.753 5.299 9.814 1.00 75.50 C ATOM 788 CE2 TYR A 51 -7.834 7.518 8.924 1.00 0.52 C ATOM 789 CZ TYR A 51 -7.958 6.651 9.989 1.00 25.23 C ATOM 790 OH TYR A 51 -8.285 7.137 11.235 1.00 41.44 O ATOM 0 H TYR A 51 -7.507 4.140 3.675 1.00 63.11 H new ATOM 0 HA TYR A 51 -7.343 3.045 6.423 1.00 64.12 H new ATOM 0 HB2 TYR A 51 -5.858 4.956 6.067 1.00 41.35 H new ATOM 0 HB3 TYR A 51 -7.161 5.889 5.358 1.00 41.35 H new ATOM 0 HD1 TYR A 51 -7.262 3.754 8.431 1.00 64.04 H new ATOM 0 HD2 TYR A 51 -7.410 7.707 6.844 1.00 34.11 H new ATOM 0 HE1 TYR A 51 -7.850 4.623 10.650 1.00 75.50 H new ATOM 0 HE2 TYR A 51 -7.993 8.577 9.065 1.00 0.52 H new ATOM 0 HH TYR A 51 -8.394 8.110 11.188 1.00 41.44 H new ATOM 800 N CYS A 52 -9.762 3.260 6.807 1.00 14.10 N ATOM 801 CA CYS A 52 -11.197 3.342 7.055 1.00 4.20 C ATOM 802 C CYS A 52 -11.484 3.502 8.545 1.00 11.21 C ATOM 803 O CYS A 52 -10.862 2.846 9.381 1.00 63.14 O ATOM 804 CB CYS A 52 -11.900 2.092 6.520 1.00 2.02 C ATOM 805 SG CYS A 52 -13.657 2.344 6.113 1.00 43.45 S ATOM 0 H CYS A 52 -9.273 2.576 7.384 1.00 14.10 H new ATOM 0 HA CYS A 52 -11.581 4.219 6.533 1.00 4.20 H new ATOM 0 HB2 CYS A 52 -11.377 1.748 5.628 1.00 2.02 H new ATOM 0 HB3 CYS A 52 -11.820 1.298 7.262 1.00 2.02 H new ATOM 0 HG CYS A 52 -14.163 1.233 5.667 1.00 43.45 H new