USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 346 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 48 CYS SG : rot 159:sc= 1.14 USER MOD Set 1.2: A 51 CYS SG : rot 139:sc= 0.0103 USER MOD Set 1.3: A 64 HIS : no HE2:sc= 0.123 X(o=1.3,f=0.96) USER MOD Set 2.1: A 20 CYS SG : rot -133:sc= -0.465 USER MOD Set 2.2: A 23 CYS SG : rot 180:sc= 0.0599 USER MOD Set 2.3: A 36 HIS : no HD1:sc= -0.0227 X(o=-0.43,f=-0.42) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.123) USER MOD Single : A 24 GLN : amide:sc= -0.0204 K(o=-0.02,f=-1.6!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -165:sc= -0.0166 (180deg=-0.275) USER MOD Single : A 32 ASN : amide:sc= -1.35 K(o=-1.4,f=-2.5!) USER MOD Single : A 35 SER OG : rot -58:sc= 0.641 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.0299 K(o=-0.03,f=-1.8!) USER MOD Single : A 54 GLN : amide:sc= -8.4! C(o=-8.4!,f=-1.2!) USER MOD Single : A 56 ASN : amide:sc=-0.00647 K(o=-0.0065,f=-1.2!) USER MOD Single : A 60 ASN : amide:sc= -4.22 K(o=-4.2,f=-7.4!) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 THR OG1 : rot 81:sc= 0.719 USER MOD Single : A 65 THR OG1 : rot -21:sc= 0.99 USER MOD ----------------------------------------------------------------- ATOM 73 N LYS A 16 43.571 -10.554 16.643 1.00 1.00 N ATOM 74 CA LYS A 16 42.663 -10.334 15.503 1.00 1.00 C ATOM 75 C LYS A 16 43.462 -10.361 14.186 1.00 1.00 C ATOM 76 O LYS A 16 43.827 -9.311 13.660 1.00 1.00 O ATOM 77 CB LYS A 16 41.930 -8.975 15.636 1.00 1.00 C ATOM 78 CG LYS A 16 40.814 -9.044 16.716 1.00 1.00 C ATOM 79 CD LYS A 16 41.408 -8.880 18.121 1.00 1.00 C ATOM 80 CE LYS A 16 40.281 -8.716 19.136 1.00 1.00 C ATOM 81 NZ LYS A 16 40.873 -8.546 20.492 1.00 1.00 N ATOM 0 HA LYS A 16 41.920 -11.131 15.498 1.00 1.00 H new ATOM 0 HB2 LYS A 16 42.646 -8.196 15.898 1.00 1.00 H new ATOM 0 HB3 LYS A 16 41.495 -8.698 14.676 1.00 1.00 H new ATOM 0 HG2 LYS A 16 40.076 -8.262 16.534 1.00 1.00 H new ATOM 0 HG3 LYS A 16 40.292 -9.998 16.646 1.00 1.00 H new ATOM 0 HD2 LYS A 16 42.015 -9.749 18.374 1.00 1.00 H new ATOM 0 HD3 LYS A 16 42.066 -8.012 18.150 1.00 1.00 H new ATOM 0 HE2 LYS A 16 39.668 -7.852 18.882 1.00 1.00 H new ATOM 0 HE3 LYS A 16 39.627 -9.588 19.117 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 40.112 -8.433 21.192 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 41.441 -9.384 20.730 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 41.480 -7.702 20.502 1.00 1.00 H new ATOM 95 N PRO A 17 43.731 -11.518 13.646 1.00 1.00 N ATOM 96 CA PRO A 17 44.498 -11.630 12.371 1.00 1.00 C ATOM 97 C PRO A 17 43.643 -11.264 11.153 1.00 1.00 C ATOM 98 O PRO A 17 44.158 -11.116 10.043 1.00 1.00 O ATOM 99 CB PRO A 17 44.945 -13.107 12.346 1.00 1.00 C ATOM 100 CG PRO A 17 43.894 -13.843 13.127 1.00 1.00 C ATOM 101 CD PRO A 17 43.351 -12.851 14.170 1.00 1.00 C ATOM 0 HA PRO A 17 45.339 -10.938 12.324 1.00 1.00 H new ATOM 0 HB2 PRO A 17 45.013 -13.482 11.325 1.00 1.00 H new ATOM 0 HB3 PRO A 17 45.930 -13.229 12.797 1.00 1.00 H new ATOM 0 HG2 PRO A 17 43.096 -14.192 12.471 1.00 1.00 H new ATOM 0 HG3 PRO A 17 44.316 -14.723 13.612 1.00 1.00 H new ATOM 0 HD2 PRO A 17 42.270 -12.941 14.279 1.00 1.00 H new ATOM 0 HD3 PRO A 17 43.787 -13.030 15.153 1.00 1.00 H new ATOM 109 N TYR A 18 42.338 -11.125 11.361 1.00 1.00 N ATOM 110 CA TYR A 18 41.415 -10.787 10.262 1.00 1.00 C ATOM 111 C TYR A 18 40.837 -9.393 10.440 1.00 1.00 C ATOM 112 O TYR A 18 39.931 -9.169 11.243 1.00 1.00 O ATOM 113 CB TYR A 18 40.279 -11.814 10.223 1.00 1.00 C ATOM 114 CG TYR A 18 40.847 -13.195 9.944 1.00 1.00 C ATOM 115 CD1 TYR A 18 41.291 -13.522 8.654 1.00 1.00 C ATOM 116 CD2 TYR A 18 40.928 -14.149 10.970 1.00 1.00 C ATOM 117 CE1 TYR A 18 41.812 -14.797 8.393 1.00 1.00 C ATOM 118 CE2 TYR A 18 41.449 -15.421 10.707 1.00 1.00 C ATOM 119 CZ TYR A 18 41.891 -15.746 9.419 1.00 1.00 C ATOM 120 OH TYR A 18 42.403 -17.001 9.160 1.00 1.00 O ATOM 0 H TYR A 18 41.890 -11.238 12.270 1.00 1.00 H new ATOM 0 HA TYR A 18 41.971 -10.807 9.324 1.00 1.00 H new ATOM 0 HB2 TYR A 18 39.744 -11.815 11.173 1.00 1.00 H new ATOM 0 HB3 TYR A 18 39.558 -11.544 9.451 1.00 1.00 H new ATOM 0 HD1 TYR A 18 41.231 -12.791 7.861 1.00 1.00 H new ATOM 0 HD2 TYR A 18 40.588 -13.901 11.965 1.00 1.00 H new ATOM 0 HE1 TYR A 18 42.153 -15.047 7.399 1.00 1.00 H new ATOM 0 HE2 TYR A 18 41.510 -16.153 11.499 1.00 1.00 H new ATOM 0 HH TYR A 18 42.388 -17.536 9.981 1.00 1.00 H new ATOM 130 N LYS A 19 41.366 -8.438 9.683 1.00 1.00 N ATOM 131 CA LYS A 19 40.900 -7.052 9.758 1.00 1.00 C ATOM 132 C LYS A 19 40.864 -6.447 8.365 1.00 1.00 C ATOM 133 O LYS A 19 41.608 -6.845 7.471 1.00 1.00 O ATOM 134 CB LYS A 19 41.822 -6.245 10.679 1.00 1.00 C ATOM 135 CG LYS A 19 43.277 -6.389 10.219 1.00 1.00 C ATOM 136 CD LYS A 19 44.224 -5.766 11.261 1.00 1.00 C ATOM 137 CE LYS A 19 45.667 -6.163 10.941 1.00 1.00 C ATOM 138 NZ LYS A 19 46.082 -5.531 9.659 1.00 1.00 N ATOM 0 H LYS A 19 42.117 -8.595 9.010 1.00 1.00 H new ATOM 0 HA LYS A 19 39.892 -7.027 10.171 1.00 1.00 H new ATOM 0 HB2 LYS A 19 41.531 -5.195 10.669 1.00 1.00 H new ATOM 0 HB3 LYS A 19 41.720 -6.595 11.706 1.00 1.00 H new ATOM 0 HG2 LYS A 19 43.520 -7.442 10.079 1.00 1.00 H new ATOM 0 HG3 LYS A 19 43.412 -5.900 9.254 1.00 1.00 H new ATOM 0 HD2 LYS A 19 44.124 -4.681 11.256 1.00 1.00 H new ATOM 0 HD3 LYS A 19 43.955 -6.106 12.261 1.00 1.00 H new ATOM 0 HE2 LYS A 19 46.330 -5.846 11.746 1.00 1.00 H new ATOM 0 HE3 LYS A 19 45.750 -7.247 10.868 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 47.099 -5.687 9.508 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 45.547 -5.954 8.874 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 45.891 -4.510 9.698 1.00 1.00 H new ATOM 152 N CYS A 20 39.982 -5.471 8.170 1.00 1.00 N ATOM 153 CA CYS A 20 39.848 -4.827 6.869 1.00 1.00 C ATOM 154 C CYS A 20 40.954 -3.805 6.638 1.00 1.00 C ATOM 155 O CYS A 20 40.966 -2.733 7.243 1.00 1.00 O ATOM 156 CB CYS A 20 38.487 -4.142 6.789 1.00 1.00 C ATOM 157 SG CYS A 20 38.256 -3.447 5.137 1.00 1.00 S ATOM 0 H CYS A 20 39.355 -5.112 8.890 1.00 1.00 H new ATOM 0 HA CYS A 20 39.931 -5.590 6.095 1.00 1.00 H new ATOM 0 HB2 CYS A 20 37.695 -4.858 7.008 1.00 1.00 H new ATOM 0 HB3 CYS A 20 38.420 -3.354 7.539 1.00 1.00 H new ATOM 0 HG CYS A 20 37.821 -2.226 5.237 1.00 1.00 H new ATOM 162 N ASP A 21 41.885 -4.137 5.748 1.00 1.00 N ATOM 163 CA ASP A 21 42.991 -3.242 5.425 1.00 1.00 C ATOM 164 C ASP A 21 42.456 -1.968 4.772 1.00 1.00 C ATOM 165 O ASP A 21 42.992 -0.876 4.960 1.00 1.00 O ATOM 166 CB ASP A 21 43.981 -3.942 4.483 1.00 1.00 C ATOM 167 CG ASP A 21 45.187 -3.043 4.208 1.00 1.00 C ATOM 168 OD1 ASP A 21 45.163 -1.899 4.634 1.00 1.00 O ATOM 169 OD2 ASP A 21 46.121 -3.515 3.580 1.00 1.00 O ATOM 0 H ASP A 21 41.895 -5.020 5.238 1.00 1.00 H new ATOM 0 HA ASP A 21 43.511 -2.977 6.345 1.00 1.00 H new ATOM 0 HB2 ASP A 21 44.313 -4.880 4.927 1.00 1.00 H new ATOM 0 HB3 ASP A 21 43.485 -4.192 3.545 1.00 1.00 H new ATOM 174 N ARG A 22 41.384 -2.095 3.998 1.00 1.00 N ATOM 175 CA ARG A 22 40.778 -0.950 3.316 1.00 1.00 C ATOM 176 C ARG A 22 40.181 0.021 4.336 1.00 1.00 C ATOM 177 O ARG A 22 39.944 1.191 4.036 1.00 1.00 O ATOM 178 CB ARG A 22 39.674 -1.435 2.364 1.00 1.00 C ATOM 179 CG ARG A 22 40.290 -2.234 1.213 1.00 1.00 C ATOM 180 CD ARG A 22 39.178 -2.771 0.308 1.00 1.00 C ATOM 181 NE ARG A 22 39.755 -3.512 -0.817 1.00 1.00 N ATOM 182 CZ ARG A 22 40.073 -4.806 -0.720 1.00 1.00 C ATOM 183 NH1 ARG A 22 39.865 -5.449 0.401 1.00 1.00 N ATOM 184 NH2 ARG A 22 40.592 -5.431 -1.744 1.00 1.00 N ATOM 0 H ARG A 22 40.912 -2.983 3.825 1.00 1.00 H new ATOM 0 HA ARG A 22 41.551 -0.435 2.745 1.00 1.00 H new ATOM 0 HB2 ARG A 22 38.960 -2.055 2.907 1.00 1.00 H new ATOM 0 HB3 ARG A 22 39.121 -0.582 1.971 1.00 1.00 H new ATOM 0 HG2 ARG A 22 40.966 -1.601 0.639 1.00 1.00 H new ATOM 0 HG3 ARG A 22 40.883 -3.060 1.606 1.00 1.00 H new ATOM 0 HD2 ARG A 22 38.516 -3.421 0.880 1.00 1.00 H new ATOM 0 HD3 ARG A 22 38.571 -1.945 -0.064 1.00 1.00 H new ATOM 0 HE ARG A 22 39.918 -3.026 -1.699 1.00 1.00 H new ATOM 0 HH11 ARG A 22 39.460 -4.962 1.201 1.00 1.00 H new ATOM 0 HH12 ARG A 22 40.108 -6.437 0.475 1.00 1.00 H new ATOM 0 HH21 ARG A 22 40.755 -4.931 -2.618 1.00 1.00 H new ATOM 0 HH22 ARG A 22 40.835 -6.419 -1.669 1.00 1.00 H new ATOM 198 N CYS A 23 39.942 -0.469 5.549 1.00 1.00 N ATOM 199 CA CYS A 23 39.373 0.351 6.630 1.00 1.00 C ATOM 200 C CYS A 23 40.188 0.176 7.906 1.00 1.00 C ATOM 201 O CYS A 23 41.263 -0.423 7.901 1.00 1.00 O ATOM 202 CB CYS A 23 37.918 -0.051 6.879 1.00 1.00 C ATOM 203 SG CYS A 23 36.955 0.225 5.374 1.00 1.00 S ATOM 0 H CYS A 23 40.133 -1.435 5.815 1.00 1.00 H new ATOM 0 HA CYS A 23 39.406 1.399 6.333 1.00 1.00 H new ATOM 0 HB2 CYS A 23 37.864 -1.099 7.172 1.00 1.00 H new ATOM 0 HB3 CYS A 23 37.503 0.532 7.702 1.00 1.00 H new ATOM 0 HG CYS A 23 35.718 -0.118 5.581 1.00 1.00 H new ATOM 208 N GLN A 24 39.688 0.708 9.016 1.00 1.00 N ATOM 209 CA GLN A 24 40.383 0.622 10.310 1.00 1.00 C ATOM 210 C GLN A 24 39.809 -0.497 11.182 1.00 1.00 C ATOM 211 O GLN A 24 40.511 -1.024 12.046 1.00 1.00 O ATOM 212 CB GLN A 24 40.268 1.961 11.047 1.00 1.00 C ATOM 213 CG GLN A 24 41.075 1.912 12.352 1.00 1.00 C ATOM 214 CD GLN A 24 41.120 3.296 12.994 1.00 1.00 C ATOM 215 OE1 GLN A 24 40.858 4.299 12.332 1.00 1.00 O ATOM 216 NE2 GLN A 24 41.444 3.411 14.255 1.00 1.00 N ATOM 0 H GLN A 24 38.799 1.207 9.053 1.00 1.00 H new ATOM 0 HA GLN A 24 41.431 0.394 10.116 1.00 1.00 H new ATOM 0 HB2 GLN A 24 40.635 2.768 10.413 1.00 1.00 H new ATOM 0 HB3 GLN A 24 39.222 2.177 11.264 1.00 1.00 H new ATOM 0 HG2 GLN A 24 40.624 1.198 13.041 1.00 1.00 H new ATOM 0 HG3 GLN A 24 42.088 1.564 12.149 1.00 1.00 H new ATOM 0 HE21 GLN A 24 41.661 2.579 14.804 1.00 1.00 H new ATOM 0 HE22 GLN A 24 41.480 4.333 14.690 1.00 1.00 H new ATOM 225 N ALA A 25 38.550 -0.863 10.963 1.00 1.00 N ATOM 226 CA ALA A 25 37.889 -1.914 11.739 1.00 1.00 C ATOM 227 C ALA A 25 38.778 -3.148 11.889 1.00 1.00 C ATOM 228 O ALA A 25 39.849 -3.242 11.290 1.00 1.00 O ATOM 229 CB ALA A 25 36.581 -2.313 11.053 1.00 1.00 C ATOM 0 H ALA A 25 37.959 -0.443 10.246 1.00 1.00 H new ATOM 0 HA ALA A 25 37.687 -1.518 12.734 1.00 1.00 H new ATOM 0 HB1 ALA A 25 36.090 -3.095 11.632 1.00 1.00 H new ATOM 0 HB2 ALA A 25 35.925 -1.445 10.987 1.00 1.00 H new ATOM 0 HB3 ALA A 25 36.794 -2.683 10.050 1.00 1.00 H new ATOM 235 N SER A 26 38.338 -4.106 12.699 1.00 1.00 N ATOM 236 CA SER A 26 39.093 -5.342 12.928 1.00 1.00 C ATOM 237 C SER A 26 38.149 -6.495 13.269 1.00 1.00 C ATOM 238 O SER A 26 37.032 -6.279 13.741 1.00 1.00 O ATOM 239 CB SER A 26 40.098 -5.135 14.065 1.00 1.00 C ATOM 240 OG SER A 26 39.425 -4.589 15.192 1.00 1.00 O ATOM 0 H SER A 26 37.458 -4.053 13.212 1.00 1.00 H new ATOM 0 HA SER A 26 39.631 -5.595 12.014 1.00 1.00 H new ATOM 0 HB2 SER A 26 40.565 -6.083 14.330 1.00 1.00 H new ATOM 0 HB3 SER A 26 40.896 -4.465 13.744 1.00 1.00 H new ATOM 0 HG SER A 26 40.065 -4.457 15.923 1.00 1.00 H new ATOM 246 N PHE A 27 38.592 -7.724 13.029 1.00 1.00 N ATOM 247 CA PHE A 27 37.778 -8.916 13.308 1.00 1.00 C ATOM 248 C PHE A 27 38.647 -10.118 13.688 1.00 1.00 C ATOM 249 O PHE A 27 39.802 -10.230 13.279 1.00 1.00 O ATOM 250 CB PHE A 27 36.935 -9.257 12.074 1.00 1.00 C ATOM 251 CG PHE A 27 35.929 -8.151 11.814 1.00 1.00 C ATOM 252 CD1 PHE A 27 34.700 -8.151 12.487 1.00 1.00 C ATOM 253 CD2 PHE A 27 36.222 -7.134 10.893 1.00 1.00 C ATOM 254 CE1 PHE A 27 33.768 -7.135 12.240 1.00 1.00 C ATOM 255 CE2 PHE A 27 35.290 -6.119 10.650 1.00 1.00 C ATOM 256 CZ PHE A 27 34.062 -6.120 11.323 1.00 1.00 C ATOM 0 H PHE A 27 39.513 -7.928 12.641 1.00 1.00 H new ATOM 0 HA PHE A 27 37.130 -8.693 14.155 1.00 1.00 H new ATOM 0 HB2 PHE A 27 37.581 -9.384 11.205 1.00 1.00 H new ATOM 0 HB3 PHE A 27 36.417 -10.203 12.227 1.00 1.00 H new ATOM 0 HD1 PHE A 27 34.472 -8.934 13.195 1.00 1.00 H new ATOM 0 HD2 PHE A 27 37.168 -7.135 10.371 1.00 1.00 H new ATOM 0 HE1 PHE A 27 32.821 -7.135 12.758 1.00 1.00 H new ATOM 0 HE2 PHE A 27 35.518 -5.335 9.943 1.00 1.00 H new ATOM 0 HZ PHE A 27 33.342 -5.337 11.134 1.00 1.00 H new ATOM 266 N ARG A 28 38.071 -11.022 14.471 1.00 1.00 N ATOM 267 CA ARG A 28 38.777 -12.229 14.913 1.00 1.00 C ATOM 268 C ARG A 28 38.494 -13.407 13.982 1.00 1.00 C ATOM 269 O ARG A 28 39.232 -14.391 13.969 1.00 1.00 O ATOM 270 CB ARG A 28 38.339 -12.578 16.338 1.00 1.00 C ATOM 271 CG ARG A 28 39.133 -13.786 16.848 1.00 1.00 C ATOM 272 CD ARG A 28 38.844 -14.001 18.332 1.00 1.00 C ATOM 273 NE ARG A 28 39.368 -12.878 19.097 1.00 1.00 N ATOM 274 CZ ARG A 28 39.152 -12.770 20.401 1.00 1.00 C ATOM 275 NH1 ARG A 28 38.464 -13.684 21.033 1.00 1.00 N ATOM 276 NH2 ARG A 28 39.633 -11.746 21.055 1.00 1.00 N ATOM 0 H ARG A 28 37.114 -10.946 14.816 1.00 1.00 H new ATOM 0 HA ARG A 28 39.849 -12.031 14.891 1.00 1.00 H new ATOM 0 HB2 ARG A 28 38.498 -11.724 16.996 1.00 1.00 H new ATOM 0 HB3 ARG A 28 37.272 -12.800 16.356 1.00 1.00 H new ATOM 0 HG2 ARG A 28 38.862 -14.677 16.282 1.00 1.00 H new ATOM 0 HG3 ARG A 28 40.200 -13.623 16.695 1.00 1.00 H new ATOM 0 HD2 ARG A 28 37.770 -14.096 18.494 1.00 1.00 H new ATOM 0 HD3 ARG A 28 39.301 -14.931 18.671 1.00 1.00 H new ATOM 0 HE ARG A 28 39.913 -12.160 18.620 1.00 1.00 H new ATOM 0 HH11 ARG A 28 38.091 -14.485 20.523 1.00 1.00 H new ATOM 0 HH12 ARG A 28 38.300 -13.597 22.036 1.00 1.00 H new ATOM 0 HH21 ARG A 28 40.172 -11.034 20.562 1.00 1.00 H new ATOM 0 HH22 ARG A 28 39.469 -11.659 22.058 1.00 1.00 H new ATOM 290 N TYR A 29 37.421 -13.308 13.203 1.00 1.00 N ATOM 291 CA TYR A 29 37.027 -14.383 12.272 1.00 1.00 C ATOM 292 C TYR A 29 37.129 -13.922 10.820 1.00 1.00 C ATOM 293 O TYR A 29 36.800 -12.782 10.487 1.00 1.00 O ATOM 294 CB TYR A 29 35.584 -14.796 12.573 1.00 1.00 C ATOM 295 CG TYR A 29 35.450 -15.117 14.050 1.00 1.00 C ATOM 296 CD1 TYR A 29 35.265 -14.075 14.966 1.00 1.00 C ATOM 297 CD2 TYR A 29 35.504 -16.444 14.506 1.00 1.00 C ATOM 298 CE1 TYR A 29 35.135 -14.349 16.331 1.00 1.00 C ATOM 299 CE2 TYR A 29 35.374 -16.719 15.875 1.00 1.00 C ATOM 300 CZ TYR A 29 35.189 -15.673 16.788 1.00 1.00 C ATOM 301 OH TYR A 29 35.060 -15.945 18.135 1.00 1.00 O ATOM 0 H TYR A 29 36.802 -12.497 13.191 1.00 1.00 H new ATOM 0 HA TYR A 29 37.703 -15.227 12.409 1.00 1.00 H new ATOM 0 HB2 TYR A 29 34.900 -13.993 12.301 1.00 1.00 H new ATOM 0 HB3 TYR A 29 35.310 -15.665 11.974 1.00 1.00 H new ATOM 0 HD1 TYR A 29 35.222 -13.054 14.617 1.00 1.00 H new ATOM 0 HD2 TYR A 29 35.645 -17.252 13.803 1.00 1.00 H new ATOM 0 HE1 TYR A 29 34.993 -13.541 17.033 1.00 1.00 H new ATOM 0 HE2 TYR A 29 35.417 -17.739 16.226 1.00 1.00 H new ATOM 0 HH TYR A 29 35.119 -16.912 18.281 1.00 1.00 H new ATOM 311 N LYS A 30 37.588 -14.814 9.950 1.00 1.00 N ATOM 312 CA LYS A 30 37.734 -14.502 8.531 1.00 1.00 C ATOM 313 C LYS A 30 36.375 -14.236 7.888 1.00 1.00 C ATOM 314 O LYS A 30 36.251 -13.359 7.032 1.00 1.00 O ATOM 315 CB LYS A 30 38.435 -15.657 7.810 1.00 1.00 C ATOM 316 CG LYS A 30 38.725 -15.271 6.353 1.00 1.00 C ATOM 317 CD LYS A 30 39.510 -16.398 5.674 1.00 1.00 C ATOM 318 CE LYS A 30 39.850 -15.998 4.234 1.00 1.00 C ATOM 319 NZ LYS A 30 38.602 -15.913 3.427 1.00 1.00 N ATOM 0 H LYS A 30 37.867 -15.762 10.202 1.00 1.00 H new ATOM 0 HA LYS A 30 38.339 -13.600 8.440 1.00 1.00 H new ATOM 0 HB2 LYS A 30 39.366 -15.904 8.321 1.00 1.00 H new ATOM 0 HB3 LYS A 30 37.809 -16.549 7.840 1.00 1.00 H new ATOM 0 HG2 LYS A 30 37.791 -15.091 5.820 1.00 1.00 H new ATOM 0 HG3 LYS A 30 39.296 -14.343 6.318 1.00 1.00 H new ATOM 0 HD2 LYS A 30 40.425 -16.603 6.230 1.00 1.00 H new ATOM 0 HD3 LYS A 30 38.923 -17.316 5.677 1.00 1.00 H new ATOM 0 HE2 LYS A 30 40.366 -15.038 4.226 1.00 1.00 H new ATOM 0 HE3 LYS A 30 40.529 -16.728 3.795 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 38.843 -15.895 2.416 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 38.003 -16.740 3.625 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 38.086 -15.045 3.675 1.00 1.00 H new ATOM 333 N GLY A 31 35.355 -14.987 8.287 1.00 1.00 N ATOM 334 CA GLY A 31 34.014 -14.823 7.738 1.00 1.00 C ATOM 335 C GLY A 31 33.468 -13.449 8.082 1.00 1.00 C ATOM 336 O GLY A 31 32.779 -12.816 7.283 1.00 1.00 O ATOM 0 H GLY A 31 35.432 -15.719 8.993 1.00 1.00 H new ATOM 0 HA2 GLY A 31 34.039 -14.952 6.656 1.00 1.00 H new ATOM 0 HA3 GLY A 31 33.354 -15.594 8.136 1.00 1.00 H new ATOM 340 N ASN A 32 33.785 -12.982 9.286 1.00 1.00 N ATOM 341 CA ASN A 32 33.333 -11.678 9.734 1.00 1.00 C ATOM 342 C ASN A 32 33.930 -10.605 8.834 1.00 1.00 C ATOM 343 O ASN A 32 33.269 -9.624 8.495 1.00 1.00 O ATOM 344 CB ASN A 32 33.754 -11.445 11.195 1.00 1.00 C ATOM 345 CG ASN A 32 32.880 -12.273 12.135 1.00 1.00 C ATOM 346 OD1 ASN A 32 31.859 -12.820 11.715 1.00 1.00 O ATOM 347 ND2 ASN A 32 33.213 -12.388 13.390 1.00 1.00 N ATOM 0 H ASN A 32 34.352 -13.490 9.965 1.00 1.00 H new ATOM 0 HA ASN A 32 32.245 -11.631 9.678 1.00 1.00 H new ATOM 0 HB2 ASN A 32 34.801 -11.717 11.327 1.00 1.00 H new ATOM 0 HB3 ASN A 32 33.666 -10.387 11.442 1.00 1.00 H new ATOM 0 HD21 ASN A 32 32.628 -12.931 14.025 1.00 1.00 H new ATOM 0 HD22 ASN A 32 34.058 -11.935 13.737 1.00 1.00 H new ATOM 354 N LEU A 33 35.187 -10.793 8.445 1.00 1.00 N ATOM 355 CA LEU A 33 35.871 -9.842 7.590 1.00 1.00 C ATOM 356 C LEU A 33 35.151 -9.750 6.251 1.00 1.00 C ATOM 357 O LEU A 33 34.950 -8.665 5.709 1.00 1.00 O ATOM 358 CB LEU A 33 37.337 -10.291 7.386 1.00 1.00 C ATOM 359 CG LEU A 33 38.267 -9.074 7.209 1.00 1.00 C ATOM 360 CD1 LEU A 33 39.683 -9.549 6.863 1.00 1.00 C ATOM 361 CD2 LEU A 33 37.745 -8.146 6.095 1.00 1.00 C ATOM 0 H LEU A 33 35.751 -11.600 8.712 1.00 1.00 H new ATOM 0 HA LEU A 33 35.867 -8.858 8.058 1.00 1.00 H new ATOM 0 HB2 LEU A 33 37.663 -10.881 8.242 1.00 1.00 H new ATOM 0 HB3 LEU A 33 37.405 -10.936 6.510 1.00 1.00 H new ATOM 0 HG LEU A 33 38.288 -8.516 8.145 1.00 1.00 H new ATOM 0 HD11 LEU A 33 40.336 -8.685 6.739 1.00 1.00 H new ATOM 0 HD12 LEU A 33 40.062 -10.178 7.668 1.00 1.00 H new ATOM 0 HD13 LEU A 33 39.658 -10.121 5.936 1.00 1.00 H new ATOM 0 HD21 LEU A 33 38.416 -7.294 5.987 1.00 1.00 H new ATOM 0 HD22 LEU A 33 37.702 -8.695 5.154 1.00 1.00 H new ATOM 0 HD23 LEU A 33 36.747 -7.791 6.354 1.00 1.00 H new ATOM 373 N ALA A 34 34.755 -10.900 5.716 1.00 1.00 N ATOM 374 CA ALA A 34 34.054 -10.941 4.450 1.00 1.00 C ATOM 375 C ALA A 34 32.701 -10.271 4.604 1.00 1.00 C ATOM 376 O ALA A 34 32.241 -9.556 3.713 1.00 1.00 O ATOM 377 CB ALA A 34 33.878 -12.391 3.994 1.00 1.00 C ATOM 0 H ALA A 34 34.910 -11.813 6.144 1.00 1.00 H new ATOM 0 HA ALA A 34 34.635 -10.410 3.696 1.00 1.00 H new ATOM 0 HB1 ALA A 34 33.350 -12.411 3.041 1.00 1.00 H new ATOM 0 HB2 ALA A 34 34.856 -12.857 3.876 1.00 1.00 H new ATOM 0 HB3 ALA A 34 33.302 -12.940 4.740 1.00 1.00 H new ATOM 383 N SER A 35 32.059 -10.499 5.745 1.00 1.00 N ATOM 384 CA SER A 35 30.756 -9.904 6.010 1.00 1.00 C ATOM 385 C SER A 35 30.874 -8.387 5.982 1.00 1.00 C ATOM 386 O SER A 35 29.979 -7.687 5.510 1.00 1.00 O ATOM 387 CB SER A 35 30.236 -10.348 7.380 1.00 1.00 C ATOM 388 OG SER A 35 30.886 -9.597 8.396 1.00 1.00 O ATOM 0 H SER A 35 32.418 -11.088 6.496 1.00 1.00 H new ATOM 0 HA SER A 35 30.057 -10.234 5.242 1.00 1.00 H new ATOM 0 HB2 SER A 35 29.157 -10.201 7.437 1.00 1.00 H new ATOM 0 HB3 SER A 35 30.421 -11.412 7.524 1.00 1.00 H new ATOM 0 HG SER A 35 31.855 -9.730 8.332 1.00 1.00 H new ATOM 394 N HIS A 36 31.995 -7.878 6.484 1.00 1.00 N ATOM 395 CA HIS A 36 32.245 -6.444 6.514 1.00 1.00 C ATOM 396 C HIS A 36 32.440 -5.901 5.101 1.00 1.00 C ATOM 397 O HIS A 36 32.033 -4.780 4.801 1.00 1.00 O ATOM 398 CB HIS A 36 33.489 -6.158 7.381 1.00 1.00 C ATOM 399 CG HIS A 36 33.979 -4.747 7.164 1.00 1.00 C ATOM 400 ND1 HIS A 36 33.401 -3.649 7.780 1.00 1.00 N ATOM 401 CD2 HIS A 36 34.986 -4.251 6.381 1.00 1.00 C ATOM 402 CE1 HIS A 36 34.063 -2.553 7.358 1.00 1.00 C ATOM 403 NE2 HIS A 36 35.042 -2.862 6.501 1.00 1.00 N ATOM 0 H HIS A 36 32.748 -8.443 6.877 1.00 1.00 H new ATOM 0 HA HIS A 36 31.382 -5.941 6.950 1.00 1.00 H new ATOM 0 HB2 HIS A 36 33.247 -6.306 8.433 1.00 1.00 H new ATOM 0 HB3 HIS A 36 34.281 -6.865 7.134 1.00 1.00 H new ATOM 0 HD2 HIS A 36 35.640 -4.847 5.762 1.00 1.00 H new ATOM 0 HE1 HIS A 36 33.831 -1.547 7.674 1.00 1.00 H new ATOM 0 HE2 HIS A 36 35.688 -2.223 6.037 1.00 1.00 H new ATOM 411 N LYS A 37 33.073 -6.688 4.236 1.00 1.00 N ATOM 412 CA LYS A 37 33.328 -6.261 2.865 1.00 1.00 C ATOM 413 C LYS A 37 32.021 -6.017 2.115 1.00 1.00 C ATOM 414 O LYS A 37 31.962 -5.201 1.195 1.00 1.00 O ATOM 415 CB LYS A 37 34.162 -7.316 2.135 1.00 1.00 C ATOM 416 CG LYS A 37 34.618 -6.771 0.770 1.00 1.00 C ATOM 417 CD LYS A 37 35.443 -7.833 0.013 1.00 1.00 C ATOM 418 CE LYS A 37 36.836 -8.007 0.642 1.00 1.00 C ATOM 419 NZ LYS A 37 37.700 -8.780 -0.294 1.00 1.00 N ATOM 0 H LYS A 37 33.418 -7.622 4.459 1.00 1.00 H new ATOM 0 HA LYS A 37 33.882 -5.323 2.897 1.00 1.00 H new ATOM 0 HB2 LYS A 37 35.030 -7.586 2.737 1.00 1.00 H new ATOM 0 HB3 LYS A 37 33.575 -8.224 1.996 1.00 1.00 H new ATOM 0 HG2 LYS A 37 33.749 -6.486 0.177 1.00 1.00 H new ATOM 0 HG3 LYS A 37 35.216 -5.871 0.912 1.00 1.00 H new ATOM 0 HD2 LYS A 37 34.914 -8.786 0.026 1.00 1.00 H new ATOM 0 HD3 LYS A 37 35.547 -7.540 -1.032 1.00 1.00 H new ATOM 0 HE2 LYS A 37 37.281 -7.033 0.847 1.00 1.00 H new ATOM 0 HE3 LYS A 37 36.755 -8.528 1.596 1.00 1.00 H new ATOM 0 HZ1 LYS A 37 38.644 -8.902 0.125 1.00 1.00 H new ATOM 0 HZ2 LYS A 37 37.276 -9.713 -0.468 1.00 1.00 H new ATOM 0 HZ3 LYS A 37 37.784 -8.265 -1.194 1.00 1.00 H new ATOM 552 N TYR A 46 23.760 5.722 -4.150 1.00 1.00 N ATOM 553 CA TYR A 46 23.775 7.001 -3.448 1.00 1.00 C ATOM 554 C TYR A 46 22.428 7.702 -3.550 1.00 1.00 C ATOM 555 O TYR A 46 21.633 7.436 -4.451 1.00 1.00 O ATOM 556 CB TYR A 46 24.861 7.902 -4.042 1.00 1.00 C ATOM 557 CG TYR A 46 26.202 7.210 -3.923 1.00 1.00 C ATOM 558 CD1 TYR A 46 26.980 7.380 -2.770 1.00 1.00 C ATOM 559 CD2 TYR A 46 26.659 6.387 -4.961 1.00 1.00 C ATOM 560 CE1 TYR A 46 28.213 6.729 -2.655 1.00 1.00 C ATOM 561 CE2 TYR A 46 27.894 5.737 -4.846 1.00 1.00 C ATOM 562 CZ TYR A 46 28.671 5.908 -3.693 1.00 1.00 C ATOM 563 OH TYR A 46 29.886 5.265 -3.577 1.00 1.00 O ATOM 0 HA TYR A 46 23.984 6.807 -2.396 1.00 1.00 H new ATOM 0 HB2 TYR A 46 24.641 8.116 -5.088 1.00 1.00 H new ATOM 0 HB3 TYR A 46 24.884 8.858 -3.519 1.00 1.00 H new ATOM 0 HD1 TYR A 46 26.628 8.014 -1.970 1.00 1.00 H new ATOM 0 HD2 TYR A 46 26.059 6.254 -5.849 1.00 1.00 H new ATOM 0 HE1 TYR A 46 28.812 6.860 -1.766 1.00 1.00 H new ATOM 0 HE2 TYR A 46 28.247 5.104 -5.646 1.00 1.00 H new ATOM 0 HH TYR A 46 30.054 4.735 -4.384 1.00 1.00 H new ATOM 573 N ARG A 47 22.165 8.598 -2.604 1.00 1.00 N ATOM 574 CA ARG A 47 20.907 9.352 -2.570 1.00 1.00 C ATOM 575 C ARG A 47 21.185 10.810 -2.211 1.00 1.00 C ATOM 576 O ARG A 47 21.906 11.108 -1.259 1.00 1.00 O ATOM 577 CB ARG A 47 19.960 8.728 -1.539 1.00 1.00 C ATOM 578 CG ARG A 47 18.572 9.387 -1.625 1.00 1.00 C ATOM 579 CD ARG A 47 17.679 8.873 -0.492 1.00 1.00 C ATOM 580 NE ARG A 47 17.401 7.448 -0.662 1.00 1.00 N ATOM 581 CZ ARG A 47 16.422 7.013 -1.459 1.00 1.00 C ATOM 582 NH1 ARG A 47 15.689 7.872 -2.122 1.00 1.00 N ATOM 583 NH2 ARG A 47 16.195 5.731 -1.575 1.00 1.00 N ATOM 0 H ARG A 47 22.808 8.824 -1.845 1.00 1.00 H new ATOM 0 HA ARG A 47 20.438 9.315 -3.553 1.00 1.00 H new ATOM 0 HB2 ARG A 47 19.873 7.656 -1.716 1.00 1.00 H new ATOM 0 HB3 ARG A 47 20.369 8.853 -0.536 1.00 1.00 H new ATOM 0 HG2 ARG A 47 18.670 10.471 -1.559 1.00 1.00 H new ATOM 0 HG3 ARG A 47 18.114 9.166 -2.589 1.00 1.00 H new ATOM 0 HD2 ARG A 47 18.167 9.042 0.468 1.00 1.00 H new ATOM 0 HD3 ARG A 47 16.744 9.432 -0.477 1.00 1.00 H new ATOM 0 HE ARG A 47 17.970 6.768 -0.158 1.00 1.00 H new ATOM 0 HH11 ARG A 47 15.866 8.872 -2.029 1.00 1.00 H new ATOM 0 HH12 ARG A 47 14.941 7.541 -2.731 1.00 1.00 H new ATOM 0 HH21 ARG A 47 16.766 5.063 -1.057 1.00 1.00 H new ATOM 0 HH22 ARG A 47 15.447 5.399 -2.184 1.00 1.00 H new ATOM 597 N CYS A 48 20.609 11.733 -2.974 1.00 1.00 N ATOM 598 CA CYS A 48 20.804 13.165 -2.734 1.00 1.00 C ATOM 599 C CYS A 48 19.922 13.660 -1.588 1.00 1.00 C ATOM 600 O CYS A 48 18.702 13.770 -1.715 1.00 1.00 O ATOM 601 CB CYS A 48 20.479 13.947 -4.008 1.00 1.00 C ATOM 602 SG CYS A 48 20.728 15.715 -3.718 1.00 1.00 S ATOM 0 H CYS A 48 20.002 11.518 -3.765 1.00 1.00 H new ATOM 0 HA CYS A 48 21.845 13.326 -2.455 1.00 1.00 H new ATOM 0 HB2 CYS A 48 21.116 13.610 -4.826 1.00 1.00 H new ATOM 0 HB3 CYS A 48 19.448 13.760 -4.308 1.00 1.00 H new ATOM 0 HG CYS A 48 20.893 16.322 -4.856 1.00 1.00 H new ATOM 607 N ASN A 49 20.555 13.966 -0.461 1.00 1.00 N ATOM 608 CA ASN A 49 19.840 14.452 0.717 1.00 1.00 C ATOM 609 C ASN A 49 19.155 15.791 0.425 1.00 1.00 C ATOM 610 O ASN A 49 18.038 16.040 0.882 1.00 1.00 O ATOM 611 CB ASN A 49 20.824 14.615 1.887 1.00 1.00 C ATOM 612 CG ASN A 49 21.301 13.246 2.367 1.00 1.00 C ATOM 613 OD1 ASN A 49 20.655 12.233 2.097 1.00 1.00 O ATOM 614 ND2 ASN A 49 22.402 13.153 3.066 1.00 1.00 N ATOM 0 H ASN A 49 21.564 13.886 -0.337 1.00 1.00 H new ATOM 0 HA ASN A 49 19.073 13.724 0.982 1.00 1.00 H new ATOM 0 HB2 ASN A 49 21.677 15.217 1.573 1.00 1.00 H new ATOM 0 HB3 ASN A 49 20.342 15.148 2.706 1.00 1.00 H new ATOM 0 HD21 ASN A 49 22.726 12.241 3.388 1.00 1.00 H new ATOM 0 HD22 ASN A 49 22.937 13.992 3.289 1.00 1.00 H new ATOM 621 N ILE A 50 19.826 16.647 -0.337 1.00 1.00 N ATOM 622 CA ILE A 50 19.300 17.966 -0.686 1.00 1.00 C ATOM 623 C ILE A 50 18.044 17.856 -1.547 1.00 1.00 C ATOM 624 O ILE A 50 17.053 18.548 -1.314 1.00 1.00 O ATOM 625 CB ILE A 50 20.383 18.760 -1.441 1.00 1.00 C ATOM 626 CG1 ILE A 50 21.727 18.759 -0.620 1.00 1.00 C ATOM 627 CG2 ILE A 50 19.892 20.204 -1.664 1.00 1.00 C ATOM 628 CD1 ILE A 50 22.749 17.810 -1.263 1.00 1.00 C ATOM 0 H ILE A 50 20.746 16.450 -0.730 1.00 1.00 H new ATOM 0 HA ILE A 50 19.029 18.484 0.234 1.00 1.00 H new ATOM 0 HB ILE A 50 20.570 18.291 -2.407 1.00 1.00 H new ATOM 0 HG12 ILE A 50 22.135 19.769 -0.578 1.00 1.00 H new ATOM 0 HG13 ILE A 50 21.532 18.451 0.407 1.00 1.00 H new ATOM 0 HG21 ILE A 50 20.656 20.770 -2.198 1.00 1.00 H new ATOM 0 HG22 ILE A 50 18.974 20.190 -2.251 1.00 1.00 H new ATOM 0 HG23 ILE A 50 19.699 20.676 -0.700 1.00 1.00 H new ATOM 0 HD11 ILE A 50 23.672 17.822 -0.683 1.00 1.00 H new ATOM 0 HD12 ILE A 50 22.345 16.798 -1.281 1.00 1.00 H new ATOM 0 HD13 ILE A 50 22.957 18.136 -2.282 1.00 1.00 H new ATOM 640 N CYS A 51 18.074 16.983 -2.549 1.00 1.00 N ATOM 641 CA CYS A 51 16.929 16.789 -3.448 1.00 1.00 C ATOM 642 C CYS A 51 16.183 15.511 -3.087 1.00 1.00 C ATOM 643 O CYS A 51 15.077 15.564 -2.550 1.00 1.00 O ATOM 644 CB CYS A 51 17.417 16.719 -4.896 1.00 1.00 C ATOM 645 SG CYS A 51 18.253 18.267 -5.322 1.00 1.00 S ATOM 0 H CYS A 51 18.879 16.394 -2.764 1.00 1.00 H new ATOM 0 HA CYS A 51 16.247 17.632 -3.339 1.00 1.00 H new ATOM 0 HB2 CYS A 51 18.099 15.878 -5.022 1.00 1.00 H new ATOM 0 HB3 CYS A 51 16.575 16.550 -5.568 1.00 1.00 H new ATOM 0 HG CYS A 51 19.316 18.007 -6.024 1.00 1.00 H new ATOM 650 N GLY A 52 16.778 14.359 -3.383 1.00 1.00 N ATOM 651 CA GLY A 52 16.159 13.062 -3.076 1.00 1.00 C ATOM 652 C GLY A 52 16.370 12.045 -4.195 1.00 1.00 C ATOM 653 O GLY A 52 15.879 10.919 -4.113 1.00 1.00 O ATOM 0 H GLY A 52 17.689 14.291 -3.836 1.00 1.00 H new ATOM 0 HA2 GLY A 52 16.578 12.672 -2.148 1.00 1.00 H new ATOM 0 HA3 GLY A 52 15.091 13.201 -2.910 1.00 1.00 H new ATOM 657 N ALA A 53 17.095 12.424 -5.242 1.00 1.00 N ATOM 658 CA ALA A 53 17.351 11.532 -6.374 1.00 1.00 C ATOM 659 C ALA A 53 18.321 10.413 -5.997 1.00 1.00 C ATOM 660 O ALA A 53 19.225 10.588 -5.180 1.00 1.00 O ATOM 661 CB ALA A 53 17.911 12.363 -7.551 1.00 1.00 C ATOM 0 H ALA A 53 17.519 13.347 -5.333 1.00 1.00 H new ATOM 0 HA ALA A 53 16.414 11.059 -6.669 1.00 1.00 H new ATOM 0 HB1 ALA A 53 18.105 11.707 -8.400 1.00 1.00 H new ATOM 0 HB2 ALA A 53 17.184 13.123 -7.838 1.00 1.00 H new ATOM 0 HB3 ALA A 53 18.839 12.846 -7.246 1.00 1.00 H new ATOM 667 N GLN A 54 18.130 9.250 -6.613 1.00 1.00 N ATOM 668 CA GLN A 54 18.978 8.078 -6.368 1.00 1.00 C ATOM 669 C GLN A 54 19.988 7.921 -7.501 1.00 1.00 C ATOM 670 O GLN A 54 19.654 8.058 -8.678 1.00 1.00 O ATOM 671 CB GLN A 54 18.105 6.825 -6.274 1.00 1.00 C ATOM 672 CG GLN A 54 17.208 6.917 -5.037 1.00 1.00 C ATOM 673 CD GLN A 54 16.293 5.699 -4.959 1.00 1.00 C ATOM 674 OE1 GLN A 54 16.438 4.760 -5.742 1.00 1.00 O ATOM 675 NE2 GLN A 54 15.351 5.663 -4.058 1.00 1.00 N ATOM 0 H GLN A 54 17.388 9.089 -7.294 1.00 1.00 H new ATOM 0 HA GLN A 54 19.516 8.214 -5.430 1.00 1.00 H new ATOM 0 HB2 GLN A 54 17.495 6.726 -7.172 1.00 1.00 H new ATOM 0 HB3 GLN A 54 18.732 5.936 -6.216 1.00 1.00 H new ATOM 0 HG2 GLN A 54 17.821 6.979 -4.138 1.00 1.00 H new ATOM 0 HG3 GLN A 54 16.611 7.828 -5.079 1.00 1.00 H new ATOM 0 HE21 GLN A 54 15.234 6.443 -3.411 1.00 1.00 H new ATOM 0 HE22 GLN A 54 14.731 4.855 -4.000 1.00 1.00 H new ATOM 684 N PHE A 55 21.237 7.638 -7.145 1.00 1.00 N ATOM 685 CA PHE A 55 22.304 7.475 -8.154 1.00 1.00 C ATOM 686 C PHE A 55 23.084 6.183 -7.942 1.00 1.00 C ATOM 687 O PHE A 55 23.488 5.842 -6.831 1.00 1.00 O ATOM 688 CB PHE A 55 23.258 8.673 -8.071 1.00 1.00 C ATOM 689 CG PHE A 55 22.555 9.920 -8.583 1.00 1.00 C ATOM 690 CD1 PHE A 55 22.578 10.225 -9.950 1.00 1.00 C ATOM 691 CD2 PHE A 55 21.885 10.763 -7.690 1.00 1.00 C ATOM 692 CE1 PHE A 55 21.932 11.374 -10.419 1.00 1.00 C ATOM 693 CE2 PHE A 55 21.245 11.910 -8.158 1.00 1.00 C ATOM 694 CZ PHE A 55 21.267 12.218 -9.522 1.00 1.00 C ATOM 0 H PHE A 55 21.543 7.516 -6.180 1.00 1.00 H new ATOM 0 HA PHE A 55 21.841 7.426 -9.140 1.00 1.00 H new ATOM 0 HB2 PHE A 55 23.582 8.823 -7.041 1.00 1.00 H new ATOM 0 HB3 PHE A 55 24.153 8.479 -8.662 1.00 1.00 H new ATOM 0 HD1 PHE A 55 23.094 9.574 -10.641 1.00 1.00 H new ATOM 0 HD2 PHE A 55 21.863 10.525 -6.637 1.00 1.00 H new ATOM 0 HE1 PHE A 55 21.946 11.610 -11.473 1.00 1.00 H new ATOM 0 HE2 PHE A 55 20.732 12.561 -7.466 1.00 1.00 H new ATOM 0 HZ PHE A 55 20.771 13.107 -9.883 1.00 1.00 H new ATOM 704 N ASN A 56 23.311 5.458 -9.032 1.00 1.00 N ATOM 705 CA ASN A 56 24.058 4.198 -8.986 1.00 1.00 C ATOM 706 C ASN A 56 25.501 4.435 -9.402 1.00 1.00 C ATOM 707 O ASN A 56 26.290 3.501 -9.546 1.00 1.00 O ATOM 708 CB ASN A 56 23.415 3.175 -9.923 1.00 1.00 C ATOM 709 CG ASN A 56 22.019 2.823 -9.422 1.00 1.00 C ATOM 710 OD1 ASN A 56 21.785 2.789 -8.214 1.00 1.00 O ATOM 711 ND2 ASN A 56 21.076 2.558 -10.281 1.00 1.00 N ATOM 0 H ASN A 56 22.988 5.719 -9.964 1.00 1.00 H new ATOM 0 HA ASN A 56 24.037 3.813 -7.966 1.00 1.00 H new ATOM 0 HB2 ASN A 56 23.358 3.579 -10.934 1.00 1.00 H new ATOM 0 HB3 ASN A 56 24.031 2.277 -9.973 1.00 1.00 H new ATOM 0 HD21 ASN A 56 20.140 2.321 -9.953 1.00 1.00 H new ATOM 0 HD22 ASN A 56 21.274 2.587 -11.281 1.00 1.00 H new ATOM 718 N ARG A 57 25.864 5.700 -9.592 1.00 1.00 N ATOM 719 CA ARG A 57 27.233 6.066 -9.993 1.00 1.00 C ATOM 720 C ARG A 57 27.730 7.300 -9.209 1.00 1.00 C ATOM 721 O ARG A 57 26.999 8.284 -9.108 1.00 1.00 O ATOM 722 CB ARG A 57 27.272 6.369 -11.497 1.00 1.00 C ATOM 723 CG ARG A 57 26.802 5.134 -12.274 1.00 1.00 C ATOM 724 CD ARG A 57 27.030 5.338 -13.773 1.00 1.00 C ATOM 725 NE ARG A 57 26.670 4.123 -14.498 1.00 1.00 N ATOM 726 CZ ARG A 57 26.659 4.082 -15.828 1.00 1.00 C ATOM 727 NH1 ARG A 57 26.983 5.142 -16.521 1.00 1.00 N ATOM 728 NH2 ARG A 57 26.326 2.978 -16.440 1.00 1.00 N ATOM 0 H ARG A 57 25.235 6.494 -9.477 1.00 1.00 H new ATOM 0 HA ARG A 57 27.888 5.224 -9.768 1.00 1.00 H new ATOM 0 HB2 ARG A 57 26.632 7.222 -11.725 1.00 1.00 H new ATOM 0 HB3 ARG A 57 28.284 6.640 -11.799 1.00 1.00 H new ATOM 0 HG2 ARG A 57 27.344 4.252 -11.933 1.00 1.00 H new ATOM 0 HG3 ARG A 57 25.745 4.953 -12.080 1.00 1.00 H new ATOM 0 HD2 ARG A 57 26.432 6.176 -14.130 1.00 1.00 H new ATOM 0 HD3 ARG A 57 28.074 5.588 -13.961 1.00 1.00 H new ATOM 0 HE ARG A 57 26.421 3.285 -13.972 1.00 1.00 H new ATOM 0 HH11 ARG A 57 27.245 6.004 -16.042 1.00 1.00 H new ATOM 0 HH12 ARG A 57 26.974 5.107 -17.540 1.00 1.00 H new ATOM 0 HH21 ARG A 57 26.075 2.151 -15.899 1.00 1.00 H new ATOM 0 HH22 ARG A 57 26.316 2.943 -17.459 1.00 1.00 H new ATOM 742 N PRO A 58 28.917 7.279 -8.667 1.00 1.00 N ATOM 743 CA PRO A 58 29.455 8.447 -7.897 1.00 1.00 C ATOM 744 C PRO A 58 29.781 9.634 -8.805 1.00 1.00 C ATOM 745 O PRO A 58 29.700 10.788 -8.385 1.00 1.00 O ATOM 746 CB PRO A 58 30.719 7.894 -7.201 1.00 1.00 C ATOM 747 CG PRO A 58 31.163 6.738 -8.054 1.00 1.00 C ATOM 748 CD PRO A 58 29.894 6.167 -8.713 1.00 1.00 C ATOM 0 HA PRO A 58 28.727 8.838 -7.186 1.00 1.00 H new ATOM 0 HB2 PRO A 58 31.496 8.655 -7.133 1.00 1.00 H new ATOM 0 HB3 PRO A 58 30.499 7.571 -6.183 1.00 1.00 H new ATOM 0 HG2 PRO A 58 31.878 7.065 -8.809 1.00 1.00 H new ATOM 0 HG3 PRO A 58 31.661 5.979 -7.450 1.00 1.00 H new ATOM 0 HD2 PRO A 58 30.087 5.851 -9.738 1.00 1.00 H new ATOM 0 HD3 PRO A 58 29.526 5.294 -8.174 1.00 1.00 H new ATOM 756 N ALA A 59 30.154 9.345 -10.047 1.00 1.00 N ATOM 757 CA ALA A 59 30.494 10.391 -10.998 1.00 1.00 C ATOM 758 C ALA A 59 29.290 11.279 -11.252 1.00 1.00 C ATOM 759 O ALA A 59 29.413 12.502 -11.319 1.00 1.00 O ATOM 760 CB ALA A 59 30.960 9.765 -12.310 1.00 1.00 C ATOM 0 H ALA A 59 30.228 8.397 -10.416 1.00 1.00 H new ATOM 0 HA ALA A 59 31.299 10.998 -10.583 1.00 1.00 H new ATOM 0 HB1 ALA A 59 31.214 10.553 -13.019 1.00 1.00 H new ATOM 0 HB2 ALA A 59 31.838 9.146 -12.126 1.00 1.00 H new ATOM 0 HB3 ALA A 59 30.161 9.148 -12.723 1.00 1.00 H new ATOM 766 N ASN A 60 28.117 10.667 -11.382 1.00 1.00 N ATOM 767 CA ASN A 60 26.896 11.411 -11.618 1.00 1.00 C ATOM 768 C ASN A 60 26.592 12.297 -10.415 1.00 1.00 C ATOM 769 O ASN A 60 26.160 13.440 -10.569 1.00 1.00 O ATOM 770 CB ASN A 60 25.732 10.446 -11.866 1.00 1.00 C ATOM 771 CG ASN A 60 24.472 11.219 -12.253 1.00 1.00 C ATOM 772 OD1 ASN A 60 24.283 12.359 -11.829 1.00 1.00 O ATOM 773 ND2 ASN A 60 23.595 10.661 -13.047 1.00 1.00 N ATOM 0 H ASN A 60 27.992 9.656 -11.327 1.00 1.00 H new ATOM 0 HA ASN A 60 27.026 12.038 -12.500 1.00 1.00 H new ATOM 0 HB2 ASN A 60 25.995 9.746 -12.659 1.00 1.00 H new ATOM 0 HB3 ASN A 60 25.543 9.856 -10.969 1.00 1.00 H new ATOM 0 HD21 ASN A 60 22.753 11.171 -13.316 1.00 1.00 H new ATOM 0 HD22 ASN A 60 23.753 9.716 -13.398 1.00 1.00 H new ATOM 780 N LEU A 61 26.811 11.773 -9.214 1.00 1.00 N ATOM 781 CA LEU A 61 26.553 12.524 -7.991 1.00 1.00 C ATOM 782 C LEU A 61 27.476 13.738 -7.940 1.00 1.00 C ATOM 783 O LEU A 61 27.058 14.838 -7.575 1.00 1.00 O ATOM 784 CB LEU A 61 26.771 11.616 -6.754 1.00 1.00 C ATOM 785 CG LEU A 61 25.772 11.952 -5.617 1.00 1.00 C ATOM 786 CD1 LEU A 61 25.921 13.420 -5.194 1.00 1.00 C ATOM 787 CD2 LEU A 61 24.310 11.663 -6.065 1.00 1.00 C ATOM 0 H LEU A 61 27.167 10.829 -9.061 1.00 1.00 H new ATOM 0 HA LEU A 61 25.518 12.866 -7.983 1.00 1.00 H new ATOM 0 HB2 LEU A 61 26.656 10.572 -7.044 1.00 1.00 H new ATOM 0 HB3 LEU A 61 27.791 11.735 -6.390 1.00 1.00 H new ATOM 0 HG LEU A 61 25.999 11.316 -4.761 1.00 1.00 H new ATOM 0 HD11 LEU A 61 25.214 13.642 -4.395 1.00 1.00 H new ATOM 0 HD12 LEU A 61 26.936 13.595 -4.839 1.00 1.00 H new ATOM 0 HD13 LEU A 61 25.719 14.067 -6.048 1.00 1.00 H new ATOM 0 HD21 LEU A 61 23.626 11.906 -5.252 1.00 1.00 H new ATOM 0 HD22 LEU A 61 24.069 12.272 -6.936 1.00 1.00 H new ATOM 0 HD23 LEU A 61 24.210 10.608 -6.321 1.00 1.00 H new ATOM 799 N LYS A 62 28.736 13.541 -8.314 1.00 1.00 N ATOM 800 CA LYS A 62 29.712 14.614 -8.324 1.00 1.00 C ATOM 801 C LYS A 62 29.230 15.711 -9.252 1.00 1.00 C ATOM 802 O LYS A 62 29.234 16.890 -8.902 1.00 1.00 O ATOM 803 CB LYS A 62 31.058 14.066 -8.812 1.00 1.00 C ATOM 804 CG LYS A 62 32.115 15.173 -8.836 1.00 1.00 C ATOM 805 CD LYS A 62 33.449 14.584 -9.293 1.00 1.00 C ATOM 806 CE LYS A 62 34.479 15.702 -9.373 1.00 1.00 C ATOM 807 NZ LYS A 62 35.791 15.152 -9.825 1.00 1.00 N ATOM 0 H LYS A 62 29.103 12.638 -8.616 1.00 1.00 H new ATOM 0 HA LYS A 62 29.835 15.020 -7.320 1.00 1.00 H new ATOM 0 HB2 LYS A 62 31.386 13.257 -8.159 1.00 1.00 H new ATOM 0 HB3 LYS A 62 30.944 13.643 -9.810 1.00 1.00 H new ATOM 0 HG2 LYS A 62 31.807 15.972 -9.510 1.00 1.00 H new ATOM 0 HG3 LYS A 62 32.219 15.614 -7.845 1.00 1.00 H new ATOM 0 HD2 LYS A 62 33.781 13.815 -8.595 1.00 1.00 H new ATOM 0 HD3 LYS A 62 33.336 14.105 -10.265 1.00 1.00 H new ATOM 0 HE2 LYS A 62 34.140 16.472 -10.066 1.00 1.00 H new ATOM 0 HE3 LYS A 62 34.590 16.177 -8.398 1.00 1.00 H new ATOM 0 HZ1 LYS A 62 36.490 15.920 -9.878 1.00 1.00 H new ATOM 0 HZ2 LYS A 62 36.117 14.433 -9.149 1.00 1.00 H new ATOM 0 HZ3 LYS A 62 35.681 14.719 -10.764 1.00 1.00 H new ATOM 821 N THR A 63 28.804 15.318 -10.449 1.00 1.00 N ATOM 822 CA THR A 63 28.299 16.259 -11.425 1.00 1.00 C ATOM 823 C THR A 63 27.029 16.917 -10.897 1.00 1.00 C ATOM 824 O THR A 63 26.772 18.087 -11.179 1.00 1.00 O ATOM 825 CB THR A 63 28.020 15.533 -12.740 1.00 1.00 C ATOM 826 OG1 THR A 63 29.150 14.740 -13.076 1.00 1.00 O ATOM 827 CG2 THR A 63 27.758 16.554 -13.849 1.00 1.00 C ATOM 0 H THR A 63 28.802 14.347 -10.761 1.00 1.00 H new ATOM 0 HA THR A 63 29.044 17.035 -11.604 1.00 1.00 H new ATOM 0 HB THR A 63 27.142 14.897 -12.630 1.00 1.00 H new ATOM 0 HG1 THR A 63 29.126 13.904 -12.565 1.00 1.00 H new ATOM 0 HG21 THR A 63 27.560 16.032 -14.785 1.00 1.00 H new ATOM 0 HG22 THR A 63 26.895 17.165 -13.584 1.00 1.00 H new ATOM 0 HG23 THR A 63 28.633 17.194 -13.969 1.00 1.00 H new ATOM 835 N HIS A 64 26.248 16.165 -10.129 1.00 1.00 N ATOM 836 CA HIS A 64 25.016 16.687 -9.547 1.00 1.00 C ATOM 837 C HIS A 64 25.360 17.712 -8.473 1.00 1.00 C ATOM 838 O HIS A 64 24.721 18.756 -8.345 1.00 1.00 O ATOM 839 CB HIS A 64 24.193 15.547 -8.939 1.00 1.00 C ATOM 840 CG HIS A 64 22.892 16.082 -8.416 1.00 1.00 C ATOM 841 ND1 HIS A 64 21.975 16.727 -9.231 1.00 1.00 N ATOM 842 CD2 HIS A 64 22.337 16.072 -7.162 1.00 1.00 C ATOM 843 CE1 HIS A 64 20.926 17.077 -8.463 1.00 1.00 C ATOM 844 NE2 HIS A 64 21.094 16.701 -7.191 1.00 1.00 N ATOM 0 H HIS A 64 26.446 15.192 -9.895 1.00 1.00 H new ATOM 0 HA HIS A 64 24.424 17.164 -10.328 1.00 1.00 H new ATOM 0 HB2 HIS A 64 24.006 14.780 -9.691 1.00 1.00 H new ATOM 0 HB3 HIS A 64 24.752 15.073 -8.133 1.00 1.00 H new ATOM 0 HD1 HIS A 64 22.076 16.904 -10.230 1.00 1.00 H new ATOM 0 HD2 HIS A 64 22.795 15.641 -6.284 1.00 1.00 H new ATOM 0 HE1 HIS A 64 20.054 17.598 -8.830 1.00 1.00 H new ATOM 852 N THR A 65 26.388 17.406 -7.686 1.00 1.00 N ATOM 853 CA THR A 65 26.815 18.315 -6.625 1.00 1.00 C ATOM 854 C THR A 65 27.258 19.640 -7.230 1.00 1.00 C ATOM 855 O THR A 65 27.346 20.658 -6.546 1.00 1.00 O ATOM 856 CB THR A 65 27.958 17.700 -5.801 1.00 1.00 C ATOM 857 OG1 THR A 65 29.104 17.564 -6.631 1.00 1.00 O ATOM 858 CG2 THR A 65 27.558 16.306 -5.245 1.00 1.00 C ATOM 0 H THR A 65 26.935 16.548 -7.760 1.00 1.00 H new ATOM 0 HA THR A 65 25.971 18.488 -5.957 1.00 1.00 H new ATOM 0 HB THR A 65 28.174 18.356 -4.958 1.00 1.00 H new ATOM 0 HG1 THR A 65 28.829 17.567 -7.572 1.00 1.00 H new ATOM 0 HG21 THR A 65 28.385 15.894 -4.666 1.00 1.00 H new ATOM 0 HG22 THR A 65 26.682 16.407 -4.605 1.00 1.00 H new ATOM 0 HG23 THR A 65 27.326 15.637 -6.073 1.00 1.00 H new ATOM 866 N ARG A 66 27.536 19.616 -8.530 1.00 1.00 N ATOM 867 CA ARG A 66 27.971 20.816 -9.234 1.00 1.00 C ATOM 868 C ARG A 66 26.988 21.964 -8.986 1.00 1.00 C ATOM 869 O ARG A 66 27.404 23.102 -8.761 1.00 1.00 O ATOM 870 CB ARG A 66 28.067 20.526 -10.738 1.00 1.00 C ATOM 871 CG ARG A 66 28.804 21.659 -11.454 1.00 1.00 C ATOM 872 CD ARG A 66 28.876 21.349 -12.952 1.00 1.00 C ATOM 873 NE ARG A 66 27.534 21.339 -13.530 1.00 1.00 N ATOM 874 CZ ARG A 66 27.332 21.034 -14.812 1.00 1.00 C ATOM 875 NH1 ARG A 66 28.346 20.755 -15.588 1.00 1.00 N ATOM 876 NH2 ARG A 66 26.117 21.021 -15.297 1.00 1.00 N ATOM 0 H ARG A 66 27.468 18.783 -9.114 1.00 1.00 H new ATOM 0 HA ARG A 66 28.952 21.109 -8.860 1.00 1.00 H new ATOM 0 HB2 ARG A 66 28.590 19.584 -10.900 1.00 1.00 H new ATOM 0 HB3 ARG A 66 27.067 20.412 -11.157 1.00 1.00 H new ATOM 0 HG2 ARG A 66 28.287 22.605 -11.291 1.00 1.00 H new ATOM 0 HG3 ARG A 66 29.808 21.770 -11.045 1.00 1.00 H new ATOM 0 HD2 ARG A 66 29.491 22.094 -13.456 1.00 1.00 H new ATOM 0 HD3 ARG A 66 29.354 20.382 -13.108 1.00 1.00 H new ATOM 0 HE ARG A 66 26.735 21.570 -12.940 1.00 1.00 H new ATOM 0 HH11 ARG A 66 29.294 20.770 -15.213 1.00 1.00 H new ATOM 0 HH12 ARG A 66 28.189 20.522 -16.569 1.00 1.00 H new ATOM 0 HH21 ARG A 66 25.325 21.244 -14.694 1.00 1.00 H new ATOM 0 HH22 ARG A 66 25.962 20.788 -16.278 1.00 1.00 H new