USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 390 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 15 THR OG1 : rot -122:sc= 0.263 USER MOD Set 1.2: A 21 THR OG1 : rot 180:sc= 0.246 USER MOD Single : A 6 SER OG : rot 28:sc= 0.0021 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.451 USER MOD Single : A 18 GLN :FLIP amide:sc= -0.281 F(o=-0.84,f=-0.28) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= -1.11 X(o=-1.1,f=-0.68) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 169:sc= 0.24 (180deg=0.19) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN :FLIP amide:sc= -0.0557 F(o=-0.64,f=-0.056) USER MOD Single : A 47 GLN : amide:sc= -0.0506 X(o=-0.051,f=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0.097 USER MOD Single : A 54 HIS :FLIP no HE2:sc= -0.0299 F(o=-0.67,f=-0.03) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 HIS : no HD1:sc= -0.25 X(o=-0.25,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 74 N SER A 6 -1.299 -9.639 7.854 1.00 0.00 N ATOM 75 CA SER A 6 -0.375 -8.964 6.947 1.00 0.00 C ATOM 76 C SER A 6 -0.922 -7.709 6.287 1.00 0.00 C ATOM 77 O SER A 6 -2.127 -7.508 6.154 1.00 0.00 O ATOM 78 CB SER A 6 0.172 -9.903 5.835 1.00 0.00 C ATOM 79 OG SER A 6 0.999 -10.908 6.423 1.00 0.00 O ATOM 0 HA SER A 6 0.433 -8.661 7.613 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.655 -10.367 5.297 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.743 -9.327 5.107 1.00 0.00 H new ATOM 0 HG SER A 6 0.711 -11.070 7.345 1.00 0.00 H new ATOM 85 N ALA A 7 -0.043 -6.809 5.808 1.00 0.00 N ATOM 86 CA ALA A 7 -0.426 -5.784 4.856 1.00 0.00 C ATOM 87 C ALA A 7 -0.465 -6.366 3.442 1.00 0.00 C ATOM 88 O ALA A 7 0.018 -7.465 3.193 1.00 0.00 O ATOM 89 CB ALA A 7 0.566 -4.602 4.959 1.00 0.00 C ATOM 0 H ALA A 7 0.941 -6.783 6.075 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.426 -5.417 5.085 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.284 -3.827 4.246 1.00 0.00 H new ATOM 0 HB2 ALA A 7 0.540 -4.192 5.969 1.00 0.00 H new ATOM 0 HB3 ALA A 7 1.574 -4.952 4.735 1.00 0.00 H new ATOM 95 N CYS A 8 -1.075 -5.644 2.476 1.00 0.00 N ATOM 96 CA CYS A 8 -1.278 -6.164 1.134 1.00 0.00 C ATOM 97 C CYS A 8 -1.015 -5.084 0.093 1.00 0.00 C ATOM 98 O CYS A 8 -0.984 -3.901 0.432 1.00 0.00 O ATOM 99 CB CYS A 8 -2.714 -6.723 0.989 1.00 0.00 C ATOM 100 SG CYS A 8 -4.009 -5.443 1.130 1.00 0.00 S ATOM 0 H CYS A 8 -1.431 -4.698 2.616 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.570 -6.976 0.966 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.807 -7.218 0.023 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.879 -7.482 1.754 1.00 0.00 H new ATOM 105 N CYS A 9 -0.794 -5.456 -1.193 1.00 0.00 N ATOM 106 CA CYS A 9 -0.561 -4.495 -2.255 1.00 0.00 C ATOM 107 C CYS A 9 -0.765 -5.170 -3.610 1.00 0.00 C ATOM 108 O CYS A 9 -0.323 -6.290 -3.823 1.00 0.00 O ATOM 109 CB CYS A 9 0.900 -3.975 -2.187 1.00 0.00 C ATOM 110 SG CYS A 9 1.043 -2.163 -2.116 1.00 0.00 S ATOM 0 H CYS A 9 -0.776 -6.428 -1.502 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.258 -3.666 -2.135 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.385 -4.401 -1.309 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.444 -4.337 -3.059 1.00 0.00 H new ATOM 115 N ASP A 10 -1.410 -4.508 -4.594 1.00 0.00 N ATOM 116 CA ASP A 10 -1.478 -5.026 -5.954 1.00 0.00 C ATOM 117 C ASP A 10 -0.311 -4.607 -6.836 1.00 0.00 C ATOM 118 O ASP A 10 0.171 -5.398 -7.643 1.00 0.00 O ATOM 119 CB ASP A 10 -2.773 -4.570 -6.658 1.00 0.00 C ATOM 120 CG ASP A 10 -3.941 -5.397 -6.167 1.00 0.00 C ATOM 121 OD1 ASP A 10 -4.161 -5.726 -5.016 1.00 0.00 O ATOM 122 OD2 ASP A 10 -4.751 -5.796 -7.192 1.00 0.00 O ATOM 0 H ASP A 10 -1.887 -3.616 -4.460 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.448 -6.109 -5.834 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.954 -3.514 -6.458 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.668 -4.677 -7.738 1.00 0.00 H new ATOM 128 N THR A 11 0.139 -3.346 -6.729 1.00 0.00 N ATOM 129 CA THR A 11 0.958 -2.704 -7.743 1.00 0.00 C ATOM 130 C THR A 11 1.671 -1.560 -7.074 1.00 0.00 C ATOM 131 O THR A 11 1.121 -0.834 -6.240 1.00 0.00 O ATOM 132 CB THR A 11 0.073 -2.118 -8.847 1.00 0.00 C ATOM 133 OG1 THR A 11 -0.508 -3.176 -9.589 1.00 0.00 O ATOM 134 CG2 THR A 11 0.828 -1.252 -9.861 1.00 0.00 C ATOM 0 H THR A 11 -0.062 -2.749 -5.927 1.00 0.00 H new ATOM 0 HA THR A 11 1.647 -3.428 -8.178 1.00 0.00 H new ATOM 0 HB THR A 11 -0.658 -1.494 -8.333 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.077 -2.806 -10.296 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.130 -0.876 -10.609 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.296 -0.413 -9.346 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.596 -1.851 -10.350 1.00 0.00 H new ATOM 142 N CYS A 12 2.940 -1.325 -7.436 1.00 0.00 N ATOM 143 CA CYS A 12 3.789 -0.517 -6.610 1.00 0.00 C ATOM 144 C CYS A 12 4.924 0.085 -7.369 1.00 0.00 C ATOM 145 O CYS A 12 5.517 -0.503 -8.271 1.00 0.00 O ATOM 146 CB CYS A 12 4.351 -1.344 -5.415 1.00 0.00 C ATOM 147 SG CYS A 12 5.601 -2.628 -5.738 1.00 0.00 S ATOM 0 H CYS A 12 3.378 -1.685 -8.284 1.00 0.00 H new ATOM 0 HA CYS A 12 3.166 0.296 -6.236 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.779 -0.641 -4.701 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.506 -1.824 -4.922 1.00 0.00 H new ATOM 152 N LEU A 13 5.185 1.352 -7.021 1.00 0.00 N ATOM 153 CA LEU A 13 6.252 2.154 -7.552 1.00 0.00 C ATOM 154 C LEU A 13 7.468 1.815 -6.754 1.00 0.00 C ATOM 155 O LEU A 13 7.382 1.676 -5.537 1.00 0.00 O ATOM 156 CB LEU A 13 5.886 3.652 -7.453 1.00 0.00 C ATOM 157 CG LEU A 13 6.992 4.663 -7.831 1.00 0.00 C ATOM 158 CD1 LEU A 13 6.355 5.913 -8.444 1.00 0.00 C ATOM 159 CD2 LEU A 13 7.864 5.092 -6.636 1.00 0.00 C ATOM 0 H LEU A 13 4.624 1.851 -6.331 1.00 0.00 H new ATOM 0 HA LEU A 13 6.432 1.953 -8.608 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.024 3.835 -8.095 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.571 3.859 -6.430 1.00 0.00 H new ATOM 0 HG LEU A 13 7.642 4.156 -8.544 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.135 6.626 -8.710 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.796 5.636 -9.338 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.679 6.369 -7.721 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.619 5.802 -6.973 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.237 5.562 -5.878 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.354 4.216 -6.210 1.00 0.00 H new ATOM 171 N CYS A 14 8.616 1.680 -7.417 1.00 0.00 N ATOM 172 CA CYS A 14 9.840 1.292 -6.779 1.00 0.00 C ATOM 173 C CYS A 14 10.979 1.983 -7.461 1.00 0.00 C ATOM 174 O CYS A 14 11.118 2.002 -8.681 1.00 0.00 O ATOM 175 CB CYS A 14 10.095 -0.224 -6.849 1.00 0.00 C ATOM 176 SG CYS A 14 9.091 -1.214 -5.697 1.00 0.00 S ATOM 0 H CYS A 14 8.707 1.842 -8.420 1.00 0.00 H new ATOM 0 HA CYS A 14 9.759 1.573 -5.729 1.00 0.00 H new ATOM 0 HB2 CYS A 14 9.901 -0.565 -7.866 1.00 0.00 H new ATOM 0 HB3 CYS A 14 11.149 -0.412 -6.646 1.00 0.00 H new ATOM 181 N THR A 15 11.829 2.608 -6.643 1.00 0.00 N ATOM 182 CA THR A 15 12.948 3.386 -7.129 1.00 0.00 C ATOM 183 C THR A 15 14.163 2.534 -7.405 1.00 0.00 C ATOM 184 O THR A 15 14.457 1.563 -6.714 1.00 0.00 O ATOM 185 CB THR A 15 13.358 4.517 -6.198 1.00 0.00 C ATOM 186 OG1 THR A 15 13.697 4.072 -4.885 1.00 0.00 O ATOM 187 CG2 THR A 15 12.172 5.480 -6.064 1.00 0.00 C ATOM 0 H THR A 15 11.752 2.583 -5.626 1.00 0.00 H new ATOM 0 HA THR A 15 12.582 3.822 -8.059 1.00 0.00 H new ATOM 0 HB THR A 15 14.241 4.986 -6.632 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.118 4.515 -4.230 1.00 0.00 H new ATOM 0 HG21 THR A 15 12.443 6.301 -5.400 1.00 0.00 H new ATOM 0 HG22 THR A 15 11.914 5.878 -7.045 1.00 0.00 H new ATOM 0 HG23 THR A 15 11.315 4.947 -5.651 1.00 0.00 H new ATOM 195 N ARG A 16 14.928 2.908 -8.443 1.00 0.00 N ATOM 196 CA ARG A 16 16.273 2.419 -8.708 1.00 0.00 C ATOM 197 C ARG A 16 17.341 3.146 -7.896 1.00 0.00 C ATOM 198 O ARG A 16 18.512 3.186 -8.261 1.00 0.00 O ATOM 199 CB ARG A 16 16.574 2.461 -10.219 1.00 0.00 C ATOM 200 CG ARG A 16 15.701 1.467 -10.994 1.00 0.00 C ATOM 201 CD ARG A 16 15.960 1.487 -12.499 1.00 0.00 C ATOM 202 NE ARG A 16 15.104 0.438 -13.126 1.00 0.00 N ATOM 203 CZ ARG A 16 15.511 -0.847 -13.349 1.00 0.00 C ATOM 204 NH1 ARG A 16 16.772 -1.269 -13.055 1.00 0.00 N ATOM 205 NH2 ARG A 16 14.626 -1.726 -13.894 1.00 0.00 N ATOM 0 H ARG A 16 14.608 3.582 -9.139 1.00 0.00 H new ATOM 0 HA ARG A 16 16.309 1.381 -8.379 1.00 0.00 H new ATOM 0 HB2 ARG A 16 16.403 3.469 -10.597 1.00 0.00 H new ATOM 0 HB3 ARG A 16 17.626 2.231 -10.388 1.00 0.00 H new ATOM 0 HG2 ARG A 16 15.881 0.461 -10.614 1.00 0.00 H new ATOM 0 HG3 ARG A 16 14.651 1.694 -10.809 1.00 0.00 H new ATOM 0 HD2 ARG A 16 15.726 2.468 -12.913 1.00 0.00 H new ATOM 0 HD3 ARG A 16 17.013 1.295 -12.708 1.00 0.00 H new ATOM 0 HE ARG A 16 14.157 0.696 -13.405 1.00 0.00 H new ATOM 0 HH11 ARG A 16 17.447 -0.618 -12.655 1.00 0.00 H new ATOM 0 HH12 ARG A 16 17.041 -2.236 -13.235 1.00 0.00 H new ATOM 0 HH21 ARG A 16 13.681 -1.420 -14.127 1.00 0.00 H new ATOM 0 HH22 ARG A 16 14.908 -2.691 -14.069 1.00 0.00 H new ATOM 219 N SER A 17 16.929 3.781 -6.787 1.00 0.00 N ATOM 220 CA SER A 17 17.777 4.428 -5.787 1.00 0.00 C ATOM 221 C SER A 17 18.717 3.481 -5.040 1.00 0.00 C ATOM 222 O SER A 17 18.954 2.332 -5.411 1.00 0.00 O ATOM 223 CB SER A 17 16.953 5.290 -4.783 1.00 0.00 C ATOM 224 OG SER A 17 17.731 6.274 -4.099 1.00 0.00 O ATOM 0 H SER A 17 15.938 3.858 -6.556 1.00 0.00 H new ATOM 0 HA SER A 17 18.419 5.089 -6.370 1.00 0.00 H new ATOM 0 HB2 SER A 17 16.146 5.787 -5.321 1.00 0.00 H new ATOM 0 HB3 SER A 17 16.488 4.632 -4.049 1.00 0.00 H new ATOM 0 HG SER A 17 17.155 6.779 -3.488 1.00 0.00 H new ATOM 230 N GLN A 18 19.248 3.950 -3.910 1.00 0.00 N ATOM 231 CA GLN A 18 20.311 3.343 -3.155 1.00 0.00 C ATOM 232 C GLN A 18 20.189 3.825 -1.709 1.00 0.00 C ATOM 233 O GLN A 18 20.541 4.969 -1.419 1.00 0.00 O ATOM 234 CB GLN A 18 21.709 3.844 -3.613 1.00 0.00 C ATOM 235 CG GLN A 18 22.272 3.280 -4.944 1.00 0.00 C ATOM 236 CD GLN A 18 21.718 3.934 -6.209 1.00 0.00 C ATOM 237 OE1 GLN A 18 21.577 5.274 -6.200 1.00 0.00 O flip ATOM 238 NE2 GLN A 18 21.456 3.257 -7.208 1.00 0.00 N flip ATOM 0 H GLN A 18 18.918 4.816 -3.484 1.00 0.00 H new ATOM 0 HA GLN A 18 20.229 2.264 -3.283 1.00 0.00 H new ATOM 0 HB2 GLN A 18 21.665 4.930 -3.700 1.00 0.00 H new ATOM 0 HB3 GLN A 18 22.424 3.616 -2.822 1.00 0.00 H new ATOM 0 HG2 GLN A 18 23.356 3.394 -4.939 1.00 0.00 H new ATOM 0 HG3 GLN A 18 22.064 2.211 -4.985 1.00 0.00 H new ATOM 0 HE21 GLN A 18 21.573 2.244 -7.183 1.00 0.00 H new ATOM 0 HE22 GLN A 18 21.122 3.711 -8.058 1.00 0.00 H new ATOM 247 N PRO A 19 19.707 3.022 -0.770 1.00 0.00 N ATOM 248 CA PRO A 19 18.975 1.779 -0.995 1.00 0.00 C ATOM 249 C PRO A 19 17.619 2.057 -1.648 1.00 0.00 C ATOM 250 O PRO A 19 17.090 3.156 -1.467 1.00 0.00 O ATOM 251 CB PRO A 19 18.839 1.203 0.420 1.00 0.00 C ATOM 252 CG PRO A 19 18.773 2.435 1.325 1.00 0.00 C ATOM 253 CD PRO A 19 19.684 3.443 0.627 1.00 0.00 C ATOM 0 HA PRO A 19 19.472 1.089 -1.677 1.00 0.00 H new ATOM 0 HB2 PRO A 19 17.942 0.591 0.516 1.00 0.00 H new ATOM 0 HB3 PRO A 19 19.687 0.568 0.674 1.00 0.00 H new ATOM 0 HG2 PRO A 19 17.754 2.811 1.416 1.00 0.00 H new ATOM 0 HG3 PRO A 19 19.121 2.211 2.333 1.00 0.00 H new ATOM 0 HD2 PRO A 19 19.300 4.458 0.728 1.00 0.00 H new ATOM 0 HD3 PRO A 19 20.685 3.436 1.058 1.00 0.00 H new ATOM 261 N PRO A 20 17.050 1.169 -2.440 1.00 0.00 N ATOM 262 CA PRO A 20 15.789 1.427 -3.115 1.00 0.00 C ATOM 263 C PRO A 20 14.606 1.376 -2.178 1.00 0.00 C ATOM 264 O PRO A 20 14.692 0.894 -1.048 1.00 0.00 O ATOM 265 CB PRO A 20 15.726 0.312 -4.165 1.00 0.00 C ATOM 266 CG PRO A 20 16.527 -0.833 -3.556 1.00 0.00 C ATOM 267 CD PRO A 20 17.647 -0.108 -2.827 1.00 0.00 C ATOM 0 HA PRO A 20 15.743 2.429 -3.542 1.00 0.00 H new ATOM 0 HB2 PRO A 20 14.697 0.014 -4.366 1.00 0.00 H new ATOM 0 HB3 PRO A 20 16.155 0.636 -5.113 1.00 0.00 H new ATOM 0 HG2 PRO A 20 15.923 -1.433 -2.875 1.00 0.00 H new ATOM 0 HG3 PRO A 20 16.912 -1.509 -4.320 1.00 0.00 H new ATOM 0 HD2 PRO A 20 17.986 -0.670 -1.957 1.00 0.00 H new ATOM 0 HD3 PRO A 20 18.515 0.036 -3.471 1.00 0.00 H new ATOM 275 N THR A 21 13.456 1.859 -2.653 1.00 0.00 N ATOM 276 CA THR A 21 12.333 2.183 -1.789 1.00 0.00 C ATOM 277 C THR A 21 11.115 2.193 -2.659 1.00 0.00 C ATOM 278 O THR A 21 11.195 2.430 -3.862 1.00 0.00 O ATOM 279 CB THR A 21 12.385 3.590 -1.183 1.00 0.00 C ATOM 280 OG1 THR A 21 12.810 4.555 -2.130 1.00 0.00 O ATOM 281 CG2 THR A 21 13.349 3.655 0.003 1.00 0.00 C ATOM 0 H THR A 21 13.283 2.034 -3.643 1.00 0.00 H new ATOM 0 HA THR A 21 12.340 1.454 -0.979 1.00 0.00 H new ATOM 0 HB THR A 21 11.369 3.811 -0.856 1.00 0.00 H new ATOM 0 HG1 THR A 21 12.830 5.440 -1.709 1.00 0.00 H new ATOM 0 HG21 THR A 21 13.360 4.667 0.408 1.00 0.00 H new ATOM 0 HG22 THR A 21 13.023 2.959 0.776 1.00 0.00 H new ATOM 0 HG23 THR A 21 14.352 3.385 -0.328 1.00 0.00 H new ATOM 289 N CYS A 22 9.941 1.944 -2.066 1.00 0.00 N ATOM 290 CA CYS A 22 8.747 1.702 -2.839 1.00 0.00 C ATOM 291 C CYS A 22 7.569 2.277 -2.097 1.00 0.00 C ATOM 292 O CYS A 22 7.712 2.814 -0.997 1.00 0.00 O ATOM 293 CB CYS A 22 8.488 0.171 -3.028 1.00 0.00 C ATOM 294 SG CYS A 22 9.822 -0.758 -3.853 1.00 0.00 S ATOM 0 H CYS A 22 9.807 1.908 -1.056 1.00 0.00 H new ATOM 0 HA CYS A 22 8.876 2.165 -3.817 1.00 0.00 H new ATOM 0 HB2 CYS A 22 8.313 -0.273 -2.048 1.00 0.00 H new ATOM 0 HB3 CYS A 22 7.571 0.044 -3.604 1.00 0.00 H new ATOM 299 N ARG A 23 6.365 2.150 -2.672 1.00 0.00 N ATOM 300 CA ARG A 23 5.151 2.681 -2.095 1.00 0.00 C ATOM 301 C ARG A 23 3.977 2.242 -2.947 1.00 0.00 C ATOM 302 O ARG A 23 4.064 2.071 -4.163 1.00 0.00 O ATOM 303 CB ARG A 23 5.147 4.233 -1.928 1.00 0.00 C ATOM 304 CG ARG A 23 4.271 4.787 -0.780 1.00 0.00 C ATOM 305 CD ARG A 23 2.839 5.172 -1.174 1.00 0.00 C ATOM 306 NE ARG A 23 2.952 6.388 -2.019 1.00 0.00 N ATOM 307 CZ ARG A 23 1.981 6.884 -2.840 1.00 0.00 C ATOM 308 NH1 ARG A 23 0.778 6.279 -3.021 1.00 0.00 N ATOM 309 NH2 ARG A 23 2.300 8.037 -3.492 1.00 0.00 N ATOM 0 H ARG A 23 6.219 1.669 -3.559 1.00 0.00 H new ATOM 0 HA ARG A 23 5.077 2.282 -1.083 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.173 4.564 -1.768 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.810 4.679 -2.864 1.00 0.00 H new ATOM 0 HG2 ARG A 23 4.224 4.039 0.012 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.763 5.665 -0.361 1.00 0.00 H new ATOM 0 HD2 ARG A 23 2.355 4.362 -1.720 1.00 0.00 H new ATOM 0 HD3 ARG A 23 2.232 5.368 -0.290 1.00 0.00 H new ATOM 0 HE ARG A 23 3.834 6.898 -1.983 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.565 5.410 -2.531 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.088 6.694 -3.647 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.213 8.468 -3.349 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.626 8.469 -4.124 1.00 0.00 H new ATOM 323 N CYS A 24 2.868 1.942 -2.245 1.00 0.00 N ATOM 324 CA CYS A 24 1.633 1.390 -2.777 1.00 0.00 C ATOM 325 C CYS A 24 0.894 2.329 -3.713 1.00 0.00 C ATOM 326 O CYS A 24 0.324 3.288 -3.211 1.00 0.00 O ATOM 327 CB CYS A 24 0.664 1.249 -1.612 1.00 0.00 C ATOM 328 SG CYS A 24 0.530 -0.403 -0.891 1.00 0.00 S ATOM 0 H CYS A 24 2.819 2.091 -1.237 1.00 0.00 H new ATOM 0 HA CYS A 24 1.910 0.474 -3.298 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.966 1.943 -0.828 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.325 1.559 -1.948 1.00 0.00 H new ATOM 333 N VAL A 25 0.875 2.153 -5.062 1.00 0.00 N ATOM 334 CA VAL A 25 0.145 3.094 -5.926 1.00 0.00 C ATOM 335 C VAL A 25 -1.350 3.164 -5.674 1.00 0.00 C ATOM 336 O VAL A 25 -2.034 4.136 -5.981 1.00 0.00 O ATOM 337 CB VAL A 25 0.442 2.999 -7.417 1.00 0.00 C ATOM 338 CG1 VAL A 25 1.968 3.058 -7.607 1.00 0.00 C ATOM 339 CG2 VAL A 25 -0.169 1.741 -8.054 1.00 0.00 C ATOM 0 H VAL A 25 1.343 1.391 -5.553 1.00 0.00 H new ATOM 0 HA VAL A 25 0.570 4.043 -5.600 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.025 3.838 -7.932 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.205 2.992 -8.669 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.348 3.999 -7.208 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.433 2.226 -7.079 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.070 1.719 -9.117 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.240 0.853 -7.571 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.251 1.757 -7.926 1.00 0.00 H new ATOM 349 N ASP A 26 -1.890 2.067 -5.124 1.00 0.00 N ATOM 350 CA ASP A 26 -3.303 1.853 -4.934 1.00 0.00 C ATOM 351 C ASP A 26 -3.814 2.494 -3.659 1.00 0.00 C ATOM 352 O ASP A 26 -3.080 2.671 -2.690 1.00 0.00 O ATOM 353 CB ASP A 26 -3.633 0.342 -4.780 1.00 0.00 C ATOM 354 CG ASP A 26 -2.902 -0.496 -5.804 1.00 0.00 C ATOM 355 OD1 ASP A 26 -2.947 -0.388 -7.010 1.00 0.00 O ATOM 356 OD2 ASP A 26 -2.128 -1.448 -5.184 1.00 0.00 O ATOM 0 H ASP A 26 -1.322 1.287 -4.793 1.00 0.00 H new ATOM 0 HA ASP A 26 -3.772 2.290 -5.815 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.362 0.010 -3.778 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -4.707 0.191 -4.886 1.00 0.00 H new ATOM 362 N VAL A 27 -5.127 2.749 -3.603 1.00 0.00 N ATOM 363 CA VAL A 27 -5.789 2.989 -2.343 1.00 0.00 C ATOM 364 C VAL A 27 -6.238 1.702 -1.681 1.00 0.00 C ATOM 365 O VAL A 27 -6.627 0.716 -2.307 1.00 0.00 O ATOM 366 CB VAL A 27 -6.942 3.970 -2.424 1.00 0.00 C ATOM 367 CG1 VAL A 27 -6.406 5.316 -2.924 1.00 0.00 C ATOM 368 CG2 VAL A 27 -8.091 3.480 -3.317 1.00 0.00 C ATOM 0 H VAL A 27 -5.738 2.791 -4.419 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.028 3.458 -1.720 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.365 4.073 -1.425 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.225 6.033 -2.988 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -5.652 5.687 -2.231 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.960 5.186 -3.910 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.884 4.228 -3.332 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.722 3.321 -4.330 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.484 2.543 -2.923 1.00 0.00 H new ATOM 378 N ARG A 28 -6.173 1.703 -0.348 1.00 0.00 N ATOM 379 CA ARG A 28 -6.718 0.672 0.498 1.00 0.00 C ATOM 380 C ARG A 28 -7.778 1.265 1.398 1.00 0.00 C ATOM 381 O ARG A 28 -7.927 2.484 1.482 1.00 0.00 O ATOM 382 CB ARG A 28 -5.624 -0.041 1.313 1.00 0.00 C ATOM 383 CG ARG A 28 -4.701 0.863 2.144 1.00 0.00 C ATOM 384 CD ARG A 28 -4.712 0.487 3.616 1.00 0.00 C ATOM 385 NE ARG A 28 -4.144 -0.878 3.716 1.00 0.00 N ATOM 386 CZ ARG A 28 -4.470 -1.752 4.705 1.00 0.00 C ATOM 387 NH1 ARG A 28 -5.261 -1.394 5.749 1.00 0.00 N ATOM 388 NH2 ARG A 28 -3.972 -3.012 4.596 1.00 0.00 N ATOM 0 H ARG A 28 -5.722 2.452 0.177 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.175 -0.088 -0.136 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.105 -0.751 1.986 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.008 -0.621 0.626 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.683 0.794 1.760 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.014 1.901 2.033 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.123 1.194 4.200 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.727 0.513 4.014 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.475 -1.177 3.007 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.630 -0.445 5.808 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.487 -2.074 6.475 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.385 -3.261 3.800 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.185 -3.708 5.310 1.00 0.00 H new ATOM 402 N GLU A 29 -8.596 0.393 2.016 1.00 0.00 N ATOM 403 CA GLU A 29 -9.714 0.716 2.883 1.00 0.00 C ATOM 404 C GLU A 29 -9.421 1.667 4.027 1.00 0.00 C ATOM 405 O GLU A 29 -10.106 2.662 4.246 1.00 0.00 O ATOM 406 CB GLU A 29 -10.368 -0.583 3.396 1.00 0.00 C ATOM 407 CG GLU A 29 -11.176 -1.304 2.287 1.00 0.00 C ATOM 408 CD GLU A 29 -11.998 -2.473 2.815 1.00 0.00 C ATOM 409 OE1 GLU A 29 -11.711 -3.653 2.732 1.00 0.00 O ATOM 410 OE2 GLU A 29 -13.172 -2.064 3.395 1.00 0.00 O ATOM 0 H GLU A 29 -8.476 -0.614 1.908 1.00 0.00 H new ATOM 0 HA GLU A 29 -10.406 1.277 2.255 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -9.596 -1.252 3.775 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -11.027 -0.351 4.232 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -11.841 -0.587 1.805 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -10.489 -1.666 1.522 1.00 0.00 H new ATOM 418 N SER A 30 -8.382 1.346 4.802 1.00 0.00 N ATOM 419 CA SER A 30 -8.196 1.964 6.112 1.00 0.00 C ATOM 420 C SER A 30 -6.723 2.112 6.434 1.00 0.00 C ATOM 421 O SER A 30 -5.963 2.716 5.683 1.00 0.00 O ATOM 422 CB SER A 30 -8.922 1.182 7.254 1.00 0.00 C ATOM 423 OG SER A 30 -10.335 1.153 7.059 1.00 0.00 O ATOM 0 H SER A 30 -7.664 0.668 4.546 1.00 0.00 H new ATOM 0 HA SER A 30 -8.651 2.953 6.057 1.00 0.00 H new ATOM 0 HB2 SER A 30 -8.540 0.162 7.297 1.00 0.00 H new ATOM 0 HB3 SER A 30 -8.697 1.647 8.214 1.00 0.00 H new ATOM 0 HG SER A 30 -10.756 0.655 7.790 1.00 0.00 H new ATOM 429 N CYS A 31 -6.252 1.571 7.572 1.00 0.00 N ATOM 430 CA CYS A 31 -4.870 1.653 7.971 1.00 0.00 C ATOM 431 C CYS A 31 -4.495 0.303 8.547 1.00 0.00 C ATOM 432 O CYS A 31 -5.360 -0.516 8.832 1.00 0.00 O ATOM 433 CB CYS A 31 -4.680 2.778 9.017 1.00 0.00 C ATOM 434 SG CYS A 31 -2.938 3.121 9.417 1.00 0.00 S ATOM 0 H CYS A 31 -6.840 1.064 8.234 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.229 1.894 7.123 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.144 3.691 8.644 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.206 2.504 9.931 1.00 0.00 H new ATOM 439 N HIS A 32 -3.191 0.022 8.692 1.00 0.00 N ATOM 440 CA HIS A 32 -2.678 -1.240 9.168 1.00 0.00 C ATOM 441 C HIS A 32 -1.604 -0.924 10.179 1.00 0.00 C ATOM 442 O HIS A 32 -1.288 0.234 10.418 1.00 0.00 O ATOM 443 CB HIS A 32 -2.071 -2.035 7.989 1.00 0.00 C ATOM 444 CG HIS A 32 -1.765 -3.463 8.267 1.00 0.00 C ATOM 445 ND1 HIS A 32 -2.786 -4.336 8.428 1.00 0.00 N ATOM 446 CD2 HIS A 32 -0.616 -4.143 8.472 1.00 0.00 C ATOM 447 CE1 HIS A 32 -2.292 -5.508 8.742 1.00 0.00 C ATOM 448 NE2 HIS A 32 -0.973 -5.421 8.775 1.00 0.00 N ATOM 0 H HIS A 32 -2.457 0.695 8.471 1.00 0.00 H new ATOM 0 HA HIS A 32 -3.470 -1.842 9.614 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -2.763 -1.987 7.148 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.152 -1.540 7.675 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.388 -3.750 8.408 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.868 -6.400 8.941 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -0.331 -6.184 8.991 1.00 0.00 H new ATOM 457 N SER A 33 -0.988 -1.942 10.788 1.00 0.00 N ATOM 458 CA SER A 33 0.100 -1.740 11.746 1.00 0.00 C ATOM 459 C SER A 33 1.431 -1.391 11.103 1.00 0.00 C ATOM 460 O SER A 33 2.084 -0.426 11.481 1.00 0.00 O ATOM 461 CB SER A 33 0.318 -2.981 12.636 1.00 0.00 C ATOM 462 OG SER A 33 -0.838 -3.176 13.442 1.00 0.00 O ATOM 0 H SER A 33 -1.228 -2.921 10.632 1.00 0.00 H new ATOM 0 HA SER A 33 -0.227 -0.889 12.344 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.500 -3.861 12.019 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.198 -2.845 13.265 1.00 0.00 H new ATOM 0 HG SER A 33 -0.711 -3.964 14.011 1.00 0.00 H new ATOM 468 N ALA A 34 1.881 -2.165 10.091 1.00 0.00 N ATOM 469 CA ALA A 34 3.121 -1.931 9.370 1.00 0.00 C ATOM 470 C ALA A 34 3.276 -0.545 8.753 1.00 0.00 C ATOM 471 O ALA A 34 4.340 0.068 8.763 1.00 0.00 O ATOM 472 CB ALA A 34 3.306 -2.997 8.267 1.00 0.00 C ATOM 0 H ALA A 34 1.371 -2.983 9.757 1.00 0.00 H new ATOM 0 HA ALA A 34 3.896 -2.002 10.133 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.238 -2.811 7.734 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.339 -3.988 8.720 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.472 -2.945 7.567 1.00 0.00 H new ATOM 478 N CYS A 35 2.183 -0.001 8.200 1.00 0.00 N ATOM 479 CA CYS A 35 2.147 1.375 7.749 1.00 0.00 C ATOM 480 C CYS A 35 1.618 2.237 8.879 1.00 0.00 C ATOM 481 O CYS A 35 0.420 2.438 9.014 1.00 0.00 O ATOM 482 CB CYS A 35 1.286 1.547 6.469 1.00 0.00 C ATOM 483 SG CYS A 35 1.210 3.263 5.834 1.00 0.00 S ATOM 0 H CYS A 35 1.310 -0.509 8.058 1.00 0.00 H new ATOM 0 HA CYS A 35 3.157 1.686 7.482 1.00 0.00 H new ATOM 0 HB2 CYS A 35 1.685 0.901 5.687 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.273 1.205 6.679 1.00 0.00 H new ATOM 488 N ASP A 36 2.525 2.784 9.704 1.00 0.00 N ATOM 489 CA ASP A 36 2.203 3.590 10.871 1.00 0.00 C ATOM 490 C ASP A 36 1.918 5.052 10.522 1.00 0.00 C ATOM 491 O ASP A 36 1.618 5.889 11.373 1.00 0.00 O ATOM 492 CB ASP A 36 3.365 3.479 11.896 1.00 0.00 C ATOM 493 CG ASP A 36 4.701 3.806 11.256 1.00 0.00 C ATOM 494 OD1 ASP A 36 5.288 3.084 10.469 1.00 0.00 O ATOM 495 OD2 ASP A 36 5.171 5.050 11.581 1.00 0.00 O ATOM 0 H ASP A 36 3.529 2.669 9.565 1.00 0.00 H new ATOM 0 HA ASP A 36 1.282 3.202 11.307 1.00 0.00 H new ATOM 0 HB2 ASP A 36 3.183 4.158 12.729 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.394 2.470 12.307 1.00 0.00 H new ATOM 501 N LYS A 37 2.034 5.389 9.233 1.00 0.00 N ATOM 502 CA LYS A 37 1.823 6.705 8.687 1.00 0.00 C ATOM 503 C LYS A 37 0.802 6.666 7.559 1.00 0.00 C ATOM 504 O LYS A 37 1.081 6.871 6.375 1.00 0.00 O ATOM 505 CB LYS A 37 3.165 7.339 8.244 1.00 0.00 C ATOM 506 CG LYS A 37 4.022 6.525 7.257 1.00 0.00 C ATOM 507 CD LYS A 37 5.069 5.630 7.940 1.00 0.00 C ATOM 508 CE LYS A 37 5.677 4.560 7.025 1.00 0.00 C ATOM 509 NZ LYS A 37 6.720 3.793 7.746 1.00 0.00 N ATOM 0 H LYS A 37 2.291 4.707 8.519 1.00 0.00 H new ATOM 0 HA LYS A 37 1.411 7.344 9.468 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.951 8.307 7.791 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.762 7.530 9.136 1.00 0.00 H new ATOM 0 HG2 LYS A 37 3.366 5.902 6.648 1.00 0.00 H new ATOM 0 HG3 LYS A 37 4.530 7.211 6.579 1.00 0.00 H new ATOM 0 HD2 LYS A 37 5.871 6.259 8.327 1.00 0.00 H new ATOM 0 HD3 LYS A 37 4.607 5.139 8.797 1.00 0.00 H new ATOM 0 HE2 LYS A 37 4.896 3.884 6.677 1.00 0.00 H new ATOM 0 HE3 LYS A 37 6.109 5.031 6.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 6.989 2.960 7.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 7.555 4.396 7.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 6.349 3.484 8.667 1.00 0.00 H new ATOM 523 N CYS A 38 -0.461 6.403 7.917 1.00 0.00 N ATOM 524 CA CYS A 38 -1.563 6.351 6.988 1.00 0.00 C ATOM 525 C CYS A 38 -2.161 7.719 6.760 1.00 0.00 C ATOM 526 O CYS A 38 -2.361 8.499 7.693 1.00 0.00 O ATOM 527 CB CYS A 38 -2.655 5.467 7.609 1.00 0.00 C ATOM 528 SG CYS A 38 -2.180 3.720 7.641 1.00 0.00 S ATOM 0 H CYS A 38 -0.736 6.219 8.882 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.200 5.963 6.037 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.861 5.805 8.625 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.579 5.581 7.042 1.00 0.00 H new ATOM 533 N VAL A 39 -2.458 8.042 5.491 1.00 0.00 N ATOM 534 CA VAL A 39 -3.123 9.245 5.078 1.00 0.00 C ATOM 535 C VAL A 39 -4.389 8.917 4.285 1.00 0.00 C ATOM 536 O VAL A 39 -4.366 8.456 3.141 1.00 0.00 O ATOM 537 CB VAL A 39 -2.111 10.107 4.365 1.00 0.00 C ATOM 538 CG1 VAL A 39 -1.540 9.548 3.062 1.00 0.00 C ATOM 539 CG2 VAL A 39 -2.635 11.518 4.150 1.00 0.00 C ATOM 0 H VAL A 39 -2.223 7.433 4.707 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.492 9.824 5.925 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.265 10.119 5.052 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -0.825 10.257 2.644 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.038 8.601 3.261 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -2.349 9.387 2.350 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.880 12.112 3.634 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -3.543 11.481 3.547 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -2.858 11.974 5.114 1.00 0.00 H new ATOM 549 N CYS A 40 -5.569 9.080 4.914 1.00 0.00 N ATOM 550 CA CYS A 40 -6.846 8.831 4.279 1.00 0.00 C ATOM 551 C CYS A 40 -7.468 10.033 3.604 1.00 0.00 C ATOM 552 O CYS A 40 -7.612 11.111 4.177 1.00 0.00 O ATOM 553 CB CYS A 40 -7.862 8.263 5.275 1.00 0.00 C ATOM 554 SG CYS A 40 -7.414 6.604 5.867 1.00 0.00 S ATOM 0 H CYS A 40 -5.647 9.390 5.882 1.00 0.00 H new ATOM 0 HA CYS A 40 -6.612 8.107 3.498 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -7.945 8.938 6.127 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -8.844 8.223 4.803 1.00 0.00 H new ATOM 559 N ALA A 41 -7.850 9.868 2.330 1.00 0.00 N ATOM 560 CA ALA A 41 -8.903 10.623 1.698 1.00 0.00 C ATOM 561 C ALA A 41 -10.299 10.353 2.232 1.00 0.00 C ATOM 562 O ALA A 41 -10.722 9.209 2.376 1.00 0.00 O ATOM 563 CB ALA A 41 -8.913 10.445 0.181 1.00 0.00 C ATOM 0 H ALA A 41 -7.415 9.186 1.709 1.00 0.00 H new ATOM 0 HA ALA A 41 -8.657 11.654 1.954 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -9.724 11.033 -0.249 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.962 10.782 -0.231 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -9.061 9.392 -0.061 1.00 0.00 H new ATOM 569 N TYR A 42 -11.089 11.404 2.452 1.00 0.00 N ATOM 570 CA TYR A 42 -12.511 11.309 2.729 1.00 0.00 C ATOM 571 C TYR A 42 -13.444 11.195 1.509 1.00 0.00 C ATOM 572 O TYR A 42 -14.252 12.040 1.167 1.00 0.00 O ATOM 573 CB TYR A 42 -12.946 12.452 3.669 1.00 0.00 C ATOM 574 CG TYR A 42 -12.552 13.822 3.163 1.00 0.00 C ATOM 575 CD1 TYR A 42 -11.306 14.393 3.481 1.00 0.00 C ATOM 576 CD2 TYR A 42 -13.418 14.537 2.321 1.00 0.00 C ATOM 577 CE1 TYR A 42 -10.931 15.629 2.938 1.00 0.00 C ATOM 578 CE2 TYR A 42 -13.035 15.754 1.756 1.00 0.00 C ATOM 579 CZ TYR A 42 -11.790 16.299 2.061 1.00 0.00 C ATOM 580 OH TYR A 42 -11.397 17.515 1.475 1.00 0.00 O ATOM 0 H TYR A 42 -10.744 12.364 2.441 1.00 0.00 H new ATOM 0 HA TYR A 42 -12.632 10.344 3.221 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -14.028 12.416 3.797 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -12.503 12.294 4.652 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -10.634 13.875 4.149 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -14.398 14.138 2.107 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -9.977 16.065 3.197 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -13.703 16.272 1.084 1.00 0.00 H new ATOM 0 HH TYR A 42 -12.113 17.843 0.892 1.00 0.00 H new ATOM 590 N SER A 43 -13.297 10.147 0.728 1.00 0.00 N ATOM 591 CA SER A 43 -14.263 9.674 -0.265 1.00 0.00 C ATOM 592 C SER A 43 -15.664 9.238 0.182 1.00 0.00 C ATOM 593 O SER A 43 -16.287 9.787 1.089 1.00 0.00 O ATOM 594 CB SER A 43 -13.541 8.640 -1.170 1.00 0.00 C ATOM 595 OG SER A 43 -12.346 9.216 -1.709 1.00 0.00 O ATOM 0 H SER A 43 -12.460 9.565 0.763 1.00 0.00 H new ATOM 0 HA SER A 43 -14.564 10.566 -0.815 1.00 0.00 H new ATOM 0 HB2 SER A 43 -13.297 7.747 -0.594 1.00 0.00 H new ATOM 0 HB3 SER A 43 -14.202 8.327 -1.979 1.00 0.00 H new ATOM 0 HG SER A 43 -11.894 8.559 -2.278 1.00 0.00 H new ATOM 601 N ASN A 44 -16.149 8.142 -0.446 1.00 0.00 N ATOM 602 CA ASN A 44 -17.272 7.325 -0.102 1.00 0.00 C ATOM 603 C ASN A 44 -16.944 5.909 -0.593 1.00 0.00 C ATOM 604 O ASN A 44 -16.986 5.656 -1.797 1.00 0.00 O ATOM 605 CB ASN A 44 -18.548 7.826 -0.817 1.00 0.00 C ATOM 606 CG ASN A 44 -19.810 7.045 -0.438 1.00 0.00 C ATOM 607 OD1 ASN A 44 -19.938 5.803 -0.947 1.00 0.00 O flip ATOM 608 ND2 ASN A 44 -20.680 7.534 0.288 1.00 0.00 N flip ATOM 0 H ASN A 44 -15.695 7.796 -1.291 1.00 0.00 H new ATOM 0 HA ASN A 44 -17.454 7.354 0.972 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -18.698 8.879 -0.580 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -18.400 7.760 -1.895 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -20.562 8.476 0.662 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -21.517 6.997 0.514 1.00 0.00 H new ATOM 615 N PRO A 45 -16.630 4.958 0.272 1.00 0.00 N ATOM 616 CA PRO A 45 -16.153 5.170 1.635 1.00 0.00 C ATOM 617 C PRO A 45 -14.747 5.762 1.624 1.00 0.00 C ATOM 618 O PRO A 45 -14.195 5.897 0.531 1.00 0.00 O ATOM 619 CB PRO A 45 -16.188 3.740 2.190 1.00 0.00 C ATOM 620 CG PRO A 45 -15.802 2.857 1.002 1.00 0.00 C ATOM 621 CD PRO A 45 -16.437 3.578 -0.185 1.00 0.00 C ATOM 0 HA PRO A 45 -16.737 5.874 2.227 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -15.489 3.619 3.018 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -17.178 3.485 2.568 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -14.720 2.777 0.894 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -16.187 1.843 1.111 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -15.792 3.539 -1.062 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -17.385 3.118 -0.466 1.00 0.00 H new ATOM 629 N PRO A 46 -14.131 6.163 2.722 1.00 0.00 N ATOM 630 CA PRO A 46 -12.789 6.729 2.703 1.00 0.00 C ATOM 631 C PRO A 46 -11.744 5.716 2.284 1.00 0.00 C ATOM 632 O PRO A 46 -11.923 4.515 2.467 1.00 0.00 O ATOM 633 CB PRO A 46 -12.574 7.219 4.135 1.00 0.00 C ATOM 634 CG PRO A 46 -13.535 6.375 4.963 1.00 0.00 C ATOM 635 CD PRO A 46 -14.738 6.231 4.045 1.00 0.00 C ATOM 0 HA PRO A 46 -12.690 7.530 1.971 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -11.542 7.077 4.454 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -12.794 8.282 4.230 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -13.104 5.407 5.219 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -13.798 6.865 5.900 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -15.314 5.334 4.272 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -15.418 7.078 4.134 1.00 0.00 H new ATOM 643 N GLN A 47 -10.672 6.196 1.647 1.00 0.00 N ATOM 644 CA GLN A 47 -9.724 5.375 0.946 1.00 0.00 C ATOM 645 C GLN A 47 -8.401 6.054 1.168 1.00 0.00 C ATOM 646 O GLN A 47 -8.340 7.249 1.453 1.00 0.00 O ATOM 647 CB GLN A 47 -10.078 5.298 -0.562 1.00 0.00 C ATOM 648 CG GLN A 47 -11.331 4.441 -0.902 1.00 0.00 C ATOM 649 CD GLN A 47 -11.167 2.922 -1.069 1.00 0.00 C ATOM 650 OE1 GLN A 47 -12.083 2.263 -1.563 1.00 0.00 O ATOM 651 NE2 GLN A 47 -10.017 2.324 -0.703 1.00 0.00 N ATOM 0 H GLN A 47 -10.449 7.191 1.613 1.00 0.00 H new ATOM 0 HA GLN A 47 -9.715 4.345 1.302 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -10.237 6.310 -0.934 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -9.222 4.891 -1.100 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -12.068 4.609 -0.117 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -11.756 4.831 -1.827 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -9.263 2.876 -0.295 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -9.900 1.319 -0.834 1.00 0.00 H new ATOM 660 N CYS A 48 -7.287 5.320 1.115 1.00 0.00 N ATOM 661 CA CYS A 48 -6.173 5.721 1.941 1.00 0.00 C ATOM 662 C CYS A 48 -4.891 5.147 1.410 1.00 0.00 C ATOM 663 O CYS A 48 -4.843 4.077 0.805 1.00 0.00 O ATOM 664 CB CYS A 48 -6.301 5.137 3.389 1.00 0.00 C ATOM 665 SG CYS A 48 -7.869 5.425 4.282 1.00 0.00 S ATOM 0 H CYS A 48 -7.144 4.491 0.539 1.00 0.00 H new ATOM 0 HA CYS A 48 -6.173 6.811 1.943 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -6.139 4.061 3.333 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -5.491 5.550 3.991 1.00 0.00 H new ATOM 670 N GLN A 49 -3.820 5.924 1.604 1.00 0.00 N ATOM 671 CA GLN A 49 -2.497 5.688 1.106 1.00 0.00 C ATOM 672 C GLN A 49 -1.553 5.814 2.281 1.00 0.00 C ATOM 673 O GLN A 49 -1.931 6.199 3.387 1.00 0.00 O ATOM 674 CB GLN A 49 -2.190 6.763 0.036 1.00 0.00 C ATOM 675 CG GLN A 49 -2.846 6.463 -1.331 1.00 0.00 C ATOM 676 CD GLN A 49 -3.017 7.749 -2.136 1.00 0.00 C ATOM 677 OE1 GLN A 49 -2.238 8.102 -3.024 1.00 0.00 O ATOM 678 NE2 GLN A 49 -4.057 8.529 -1.767 1.00 0.00 N ATOM 0 H GLN A 49 -3.878 6.784 2.150 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.392 4.702 0.653 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -2.537 7.732 0.394 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -1.111 6.839 -0.095 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.231 5.757 -1.889 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -3.816 5.990 -1.179 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.691 8.219 -1.030 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -4.208 9.427 -2.225 1.00 0.00 H new ATOM 687 N CYS A 50 -0.275 5.488 2.070 1.00 0.00 N ATOM 688 CA CYS A 50 0.769 5.723 3.053 1.00 0.00 C ATOM 689 C CYS A 50 1.517 6.990 2.703 1.00 0.00 C ATOM 690 O CYS A 50 1.853 7.231 1.549 1.00 0.00 O ATOM 691 CB CYS A 50 1.747 4.523 3.129 1.00 0.00 C ATOM 692 SG CYS A 50 0.926 3.055 3.834 1.00 0.00 S ATOM 0 H CYS A 50 0.058 5.053 1.210 1.00 0.00 H new ATOM 0 HA CYS A 50 0.305 5.835 4.033 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.122 4.291 2.132 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.609 4.790 3.740 1.00 0.00 H new ATOM 697 N TYR A 51 1.762 7.853 3.711 1.00 0.00 N ATOM 698 CA TYR A 51 2.555 9.067 3.612 1.00 0.00 C ATOM 699 C TYR A 51 3.918 8.872 2.972 1.00 0.00 C ATOM 700 O TYR A 51 4.256 9.410 1.919 1.00 0.00 O ATOM 701 CB TYR A 51 2.799 9.629 5.033 1.00 0.00 C ATOM 702 CG TYR A 51 1.803 10.674 5.425 1.00 0.00 C ATOM 703 CD1 TYR A 51 1.921 11.966 4.886 1.00 0.00 C ATOM 704 CD2 TYR A 51 0.802 10.433 6.379 1.00 0.00 C ATOM 705 CE1 TYR A 51 1.089 12.997 5.317 1.00 0.00 C ATOM 706 CE2 TYR A 51 -0.016 11.474 6.834 1.00 0.00 C ATOM 707 CZ TYR A 51 0.128 12.757 6.300 1.00 0.00 C ATOM 708 OH TYR A 51 -0.702 13.805 6.732 1.00 0.00 O ATOM 0 H TYR A 51 1.391 7.704 4.650 1.00 0.00 H new ATOM 0 HA TYR A 51 1.982 9.742 2.977 1.00 0.00 H new ATOM 0 HB2 TYR A 51 2.762 8.811 5.753 1.00 0.00 H new ATOM 0 HB3 TYR A 51 3.802 10.053 5.083 1.00 0.00 H new ATOM 0 HD1 TYR A 51 2.665 12.162 4.129 1.00 0.00 H new ATOM 0 HD2 TYR A 51 0.661 9.435 6.766 1.00 0.00 H new ATOM 0 HE1 TYR A 51 1.188 13.984 4.890 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -0.757 11.286 7.597 1.00 0.00 H new ATOM 0 HH TYR A 51 -1.317 13.473 7.419 1.00 0.00 H new ATOM 718 N ASP A 52 4.733 8.083 3.681 1.00 0.00 N ATOM 719 CA ASP A 52 6.125 7.857 3.391 1.00 0.00 C ATOM 720 C ASP A 52 6.274 6.574 2.590 1.00 0.00 C ATOM 721 O ASP A 52 5.362 5.759 2.460 1.00 0.00 O ATOM 722 CB ASP A 52 6.929 7.820 4.725 1.00 0.00 C ATOM 723 CG ASP A 52 8.391 8.187 4.540 1.00 0.00 C ATOM 724 OD1 ASP A 52 8.822 9.295 4.270 1.00 0.00 O ATOM 725 OD2 ASP A 52 9.226 7.124 4.702 1.00 0.00 O ATOM 0 H ASP A 52 4.413 7.571 4.503 1.00 0.00 H new ATOM 0 HA ASP A 52 6.528 8.669 2.785 1.00 0.00 H new ATOM 0 HB2 ASP A 52 6.474 8.508 5.438 1.00 0.00 H new ATOM 0 HB3 ASP A 52 6.861 6.822 5.157 1.00 0.00 H new ATOM 731 N THR A 53 7.471 6.374 2.035 1.00 0.00 N ATOM 732 CA THR A 53 7.903 5.155 1.384 1.00 0.00 C ATOM 733 C THR A 53 7.964 3.974 2.333 1.00 0.00 C ATOM 734 O THR A 53 8.037 4.104 3.553 1.00 0.00 O ATOM 735 CB THR A 53 9.271 5.342 0.729 1.00 0.00 C ATOM 736 OG1 THR A 53 10.065 6.230 1.509 1.00 0.00 O ATOM 737 CG2 THR A 53 9.079 5.989 -0.649 1.00 0.00 C ATOM 0 H THR A 53 8.192 7.096 2.032 1.00 0.00 H new ATOM 0 HA THR A 53 7.154 4.937 0.623 1.00 0.00 H new ATOM 0 HB THR A 53 9.758 4.370 0.647 1.00 0.00 H new ATOM 0 HG1 THR A 53 10.941 6.344 1.085 1.00 0.00 H new ATOM 0 HG21 THR A 53 10.050 6.127 -1.125 1.00 0.00 H new ATOM 0 HG22 THR A 53 8.459 5.344 -1.271 1.00 0.00 H new ATOM 0 HG23 THR A 53 8.592 6.957 -0.532 1.00 0.00 H new ATOM 745 N HIS A 54 7.914 2.750 1.787 1.00 0.00 N ATOM 746 CA HIS A 54 8.137 1.549 2.550 1.00 0.00 C ATOM 747 C HIS A 54 8.820 0.568 1.650 1.00 0.00 C ATOM 748 O HIS A 54 8.433 0.373 0.502 1.00 0.00 O ATOM 749 CB HIS A 54 6.864 0.952 3.196 1.00 0.00 C ATOM 750 CG HIS A 54 7.032 -0.350 3.942 1.00 0.00 C ATOM 751 ND1 HIS A 54 7.488 -0.678 5.180 1.00 0.00 N flip ATOM 752 CD2 HIS A 54 6.620 -1.508 3.348 1.00 0.00 C flip ATOM 753 CE1 HIS A 54 7.356 -2.037 5.302 1.00 0.00 C flip ATOM 754 NE2 HIS A 54 6.827 -2.507 4.186 1.00 0.00 N flip ATOM 0 H HIS A 54 7.716 2.583 0.800 1.00 0.00 H new ATOM 0 HA HIS A 54 8.763 1.798 3.407 1.00 0.00 H new ATOM 0 HB2 HIS A 54 6.454 1.690 3.886 1.00 0.00 H new ATOM 0 HB3 HIS A 54 6.122 0.802 2.412 1.00 0.00 H new ATOM 0 HD1 HIS A 54 7.857 -0.037 5.882 1.00 0.00 H new ATOM 0 HD2 HIS A 54 6.196 -1.593 2.358 1.00 0.00 H new ATOM 0 HE1 HIS A 54 7.637 -2.624 6.164 1.00 0.00 H new ATOM 763 N LYS A 55 9.892 -0.046 2.146 1.00 0.00 N ATOM 764 CA LYS A 55 10.753 -0.934 1.386 1.00 0.00 C ATOM 765 C LYS A 55 10.210 -2.338 1.112 1.00 0.00 C ATOM 766 O LYS A 55 10.923 -3.336 1.135 1.00 0.00 O ATOM 767 CB LYS A 55 12.152 -0.999 2.037 1.00 0.00 C ATOM 768 CG LYS A 55 12.237 -1.643 3.431 1.00 0.00 C ATOM 769 CD LYS A 55 13.695 -1.744 3.898 1.00 0.00 C ATOM 770 CE LYS A 55 13.808 -2.092 5.382 1.00 0.00 C ATOM 771 NZ LYS A 55 15.225 -2.271 5.773 1.00 0.00 N ATOM 0 H LYS A 55 10.189 0.067 3.115 1.00 0.00 H new ATOM 0 HA LYS A 55 10.808 -0.484 0.395 1.00 0.00 H new ATOM 0 HB2 LYS A 55 12.813 -1.549 1.367 1.00 0.00 H new ATOM 0 HB3 LYS A 55 12.542 0.016 2.107 1.00 0.00 H new ATOM 0 HG2 LYS A 55 11.662 -1.053 4.145 1.00 0.00 H new ATOM 0 HG3 LYS A 55 11.789 -2.636 3.405 1.00 0.00 H new ATOM 0 HD2 LYS A 55 14.211 -2.503 3.309 1.00 0.00 H new ATOM 0 HD3 LYS A 55 14.200 -0.797 3.710 1.00 0.00 H new ATOM 0 HE2 LYS A 55 13.358 -1.301 5.981 1.00 0.00 H new ATOM 0 HE3 LYS A 55 13.250 -3.005 5.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 15.279 -2.507 6.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 15.644 -3.042 5.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 15.748 -1.390 5.594 1.00 0.00 H new ATOM 785 N PHE A 56 8.910 -2.445 0.801 1.00 0.00 N ATOM 786 CA PHE A 56 8.300 -3.727 0.543 1.00 0.00 C ATOM 787 C PHE A 56 7.007 -3.558 -0.226 1.00 0.00 C ATOM 788 O PHE A 56 6.232 -2.628 0.009 1.00 0.00 O ATOM 789 CB PHE A 56 7.986 -4.475 1.863 1.00 0.00 C ATOM 790 CG PHE A 56 8.159 -5.947 1.687 1.00 0.00 C ATOM 791 CD1 PHE A 56 9.453 -6.480 1.674 1.00 0.00 C ATOM 792 CD2 PHE A 56 7.059 -6.805 1.539 1.00 0.00 C ATOM 793 CE1 PHE A 56 9.649 -7.857 1.544 1.00 0.00 C ATOM 794 CE2 PHE A 56 7.249 -8.185 1.417 1.00 0.00 C ATOM 795 CZ PHE A 56 8.546 -8.709 1.425 1.00 0.00 C ATOM 0 H PHE A 56 8.274 -1.651 0.726 1.00 0.00 H new ATOM 0 HA PHE A 56 9.012 -4.308 -0.044 1.00 0.00 H new ATOM 0 HB2 PHE A 56 8.645 -4.118 2.655 1.00 0.00 H new ATOM 0 HB3 PHE A 56 6.965 -4.258 2.176 1.00 0.00 H new ATOM 0 HD1 PHE A 56 10.305 -5.823 1.765 1.00 0.00 H new ATOM 0 HD2 PHE A 56 6.059 -6.397 1.519 1.00 0.00 H new ATOM 0 HE1 PHE A 56 10.650 -8.263 1.535 1.00 0.00 H new ATOM 0 HE2 PHE A 56 6.399 -8.843 1.317 1.00 0.00 H new ATOM 0 HZ PHE A 56 8.696 -9.775 1.339 1.00 0.00 H new ATOM 805 N CYS A 57 6.724 -4.499 -1.138 1.00 0.00 N ATOM 806 CA CYS A 57 5.440 -4.648 -1.775 1.00 0.00 C ATOM 807 C CYS A 57 4.927 -6.008 -1.356 1.00 0.00 C ATOM 808 O CYS A 57 5.521 -7.045 -1.641 1.00 0.00 O ATOM 809 CB CYS A 57 5.524 -4.549 -3.317 1.00 0.00 C ATOM 810 SG CYS A 57 6.313 -2.998 -3.867 1.00 0.00 S ATOM 0 H CYS A 57 7.410 -5.187 -1.450 1.00 0.00 H new ATOM 0 HA CYS A 57 4.772 -3.842 -1.469 1.00 0.00 H new ATOM 0 HB2 CYS A 57 6.088 -5.398 -3.704 1.00 0.00 H new ATOM 0 HB3 CYS A 57 4.521 -4.614 -3.739 1.00 0.00 H new ATOM 815 N TYR A 58 3.825 -6.024 -0.594 1.00 0.00 N ATOM 816 CA TYR A 58 3.226 -7.244 -0.084 1.00 0.00 C ATOM 817 C TYR A 58 2.360 -7.930 -1.123 1.00 0.00 C ATOM 818 O TYR A 58 2.105 -7.400 -2.201 1.00 0.00 O ATOM 819 CB TYR A 58 2.368 -6.939 1.163 1.00 0.00 C ATOM 820 CG TYR A 58 3.250 -6.725 2.357 1.00 0.00 C ATOM 821 CD1 TYR A 58 3.850 -7.833 2.979 1.00 0.00 C ATOM 822 CD2 TYR A 58 3.505 -5.440 2.869 1.00 0.00 C ATOM 823 CE1 TYR A 58 4.689 -7.666 4.082 1.00 0.00 C ATOM 824 CE2 TYR A 58 4.334 -5.274 3.986 1.00 0.00 C ATOM 825 CZ TYR A 58 4.931 -6.387 4.589 1.00 0.00 C ATOM 826 OH TYR A 58 5.779 -6.221 5.695 1.00 0.00 O ATOM 0 H TYR A 58 3.327 -5.178 -0.317 1.00 0.00 H new ATOM 0 HA TYR A 58 4.044 -7.915 0.178 1.00 0.00 H new ATOM 0 HB2 TYR A 58 1.760 -6.052 0.987 1.00 0.00 H new ATOM 0 HB3 TYR A 58 1.681 -7.764 1.352 1.00 0.00 H new ATOM 0 HD1 TYR A 58 3.660 -8.826 2.599 1.00 0.00 H new ATOM 0 HD2 TYR A 58 3.059 -4.576 2.398 1.00 0.00 H new ATOM 0 HE1 TYR A 58 5.151 -8.526 4.544 1.00 0.00 H new ATOM 0 HE2 TYR A 58 4.513 -4.285 4.383 1.00 0.00 H new ATOM 0 HH TYR A 58 5.841 -5.269 5.920 1.00 0.00 H new ATOM 836 N LYS A 59 1.911 -9.156 -0.805 1.00 0.00 N ATOM 837 CA LYS A 59 1.024 -9.970 -1.604 1.00 0.00 C ATOM 838 C LYS A 59 -0.235 -9.273 -2.109 1.00 0.00 C ATOM 839 O LYS A 59 -0.737 -8.304 -1.530 1.00 0.00 O ATOM 840 CB LYS A 59 0.633 -11.266 -0.862 1.00 0.00 C ATOM 841 CG LYS A 59 1.807 -12.213 -0.569 1.00 0.00 C ATOM 842 CD LYS A 59 1.336 -13.495 0.132 1.00 0.00 C ATOM 843 CE LYS A 59 2.496 -14.413 0.530 1.00 0.00 C ATOM 844 NZ LYS A 59 1.998 -15.604 1.252 1.00 0.00 N ATOM 0 H LYS A 59 2.180 -9.616 0.065 1.00 0.00 H new ATOM 0 HA LYS A 59 1.612 -10.199 -2.493 1.00 0.00 H new ATOM 0 HB2 LYS A 59 0.154 -11.000 0.080 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -0.108 -11.800 -1.456 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.309 -12.471 -1.502 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.539 -11.703 0.057 1.00 0.00 H new ATOM 0 HD2 LYS A 59 0.767 -13.229 1.023 1.00 0.00 H new ATOM 0 HD3 LYS A 59 0.659 -14.037 -0.528 1.00 0.00 H new ATOM 0 HE2 LYS A 59 3.042 -14.724 -0.361 1.00 0.00 H new ATOM 0 HE3 LYS A 59 3.198 -13.867 1.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 2.800 -16.213 1.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 1.497 -15.304 2.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 1.346 -16.134 0.639 1.00 0.00 H new ATOM 858 N ALA A 60 -0.763 -9.772 -3.239 1.00 0.00 N ATOM 859 CA ALA A 60 -1.900 -9.212 -3.921 1.00 0.00 C ATOM 860 C ALA A 60 -3.186 -9.181 -3.114 1.00 0.00 C ATOM 861 O ALA A 60 -3.659 -10.170 -2.557 1.00 0.00 O ATOM 862 CB ALA A 60 -2.113 -9.944 -5.248 1.00 0.00 C ATOM 0 H ALA A 60 -0.387 -10.600 -3.701 1.00 0.00 H new ATOM 0 HA ALA A 60 -1.657 -8.163 -4.092 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -2.974 -9.519 -5.764 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -1.226 -9.833 -5.871 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -2.291 -11.002 -5.055 1.00 0.00 H new ATOM 868 N CYS A 61 -3.780 -7.984 -3.019 1.00 0.00 N ATOM 869 CA CYS A 61 -4.919 -7.753 -2.178 1.00 0.00 C ATOM 870 C CYS A 61 -6.224 -7.986 -2.891 1.00 0.00 C ATOM 871 O CYS A 61 -6.321 -8.279 -4.079 1.00 0.00 O ATOM 872 CB CYS A 61 -4.917 -6.320 -1.584 1.00 0.00 C ATOM 873 SG CYS A 61 -5.548 -6.281 0.128 1.00 0.00 S ATOM 0 H CYS A 61 -3.469 -7.159 -3.532 1.00 0.00 H new ATOM 0 HA CYS A 61 -4.833 -8.479 -1.370 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -3.903 -5.922 -1.604 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -5.528 -5.669 -2.209 1.00 0.00 H new ATOM 878 N HIS A 62 -7.300 -7.863 -2.119 1.00 0.00 N ATOM 879 CA HIS A 62 -8.643 -8.035 -2.591 1.00 0.00 C ATOM 880 C HIS A 62 -9.474 -6.928 -1.989 1.00 0.00 C ATOM 881 O HIS A 62 -9.214 -6.514 -0.860 1.00 0.00 O ATOM 882 CB HIS A 62 -9.180 -9.407 -2.143 1.00 0.00 C ATOM 883 CG HIS A 62 -8.184 -10.493 -2.451 1.00 0.00 C ATOM 884 ND1 HIS A 62 -8.072 -11.013 -3.707 1.00 0.00 N ATOM 885 CD2 HIS A 62 -7.131 -10.962 -1.732 1.00 0.00 C ATOM 886 CE1 HIS A 62 -6.992 -11.774 -3.752 1.00 0.00 C ATOM 887 NE2 HIS A 62 -6.400 -11.762 -2.568 1.00 0.00 N ATOM 0 H HIS A 62 -7.246 -7.635 -1.126 1.00 0.00 H new ATOM 0 HA HIS A 62 -8.683 -7.995 -3.680 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -9.388 -9.390 -1.073 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -10.123 -9.617 -2.648 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -6.912 -10.745 -0.697 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -6.647 -12.319 -4.618 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -5.546 -12.263 -2.321 1.00 0.00 H new