USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 472 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 27 ASN : amide:sc= -0.566! C(o=2.2!,f=-4.9!) USER MOD Set 1.2: A 39 ASN : amide:sc= 1.8 K(o=2.2,f=-0.42) USER MOD Set 1.3: A 42 THR OG1 : rot -150:sc= 0.921 USER MOD Set 2.1: A 8 LYS NZ :NH3+ -179:sc= 1.3 (180deg=0) USER MOD Set 2.2: A 11 THR OG1 : rot 89:sc= 1.28 USER MOD Set 2.3: A 53 ASN : amide:sc= 0.848 K(o=3.4,f=-4.6!) USER MOD Single : A 2 GLN : amide:sc= -0.393 K(o=-0.39,f=-2.5!) USER MOD Single : A 7 SER OG : rot -43:sc= 0.41 USER MOD Single : A 9 TYR OH : rot -110:sc= 1.3 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0.00876 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= -0.0749 X(o=-0.075,f=-0.075) USER MOD Single : A 32 SER OG : rot -31:sc= -0.407 USER MOD Single : A 34 MET CE :methyl 164:sc= -0.109 (180deg=-0.537) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot -141:sc= 1.09 USER MOD Single : A 45 MET CE :methyl 164:sc= -0.0924 (180deg=-0.704) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 HIS : no HD1:sc= -0.552 K(o=-0.55,f=-0.033) USER MOD Single : A 55 LYS NZ :NH3+ 167:sc= -0.0267 (180deg=-0.227) USER MOD Single : A 59 ASN : amide:sc= -5.76! C(o=-5.8!,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -6.688 -13.419 8.886 1.00 0.00 N ATOM 2 CA PRO A 1 -5.700 -12.903 9.808 1.00 0.00 C ATOM 3 C PRO A 1 -4.328 -13.038 9.190 1.00 0.00 C ATOM 4 O PRO A 1 -4.134 -13.856 8.284 1.00 0.00 O ATOM 5 CB PRO A 1 -5.780 -13.705 11.093 1.00 0.00 C ATOM 6 CG PRO A 1 -6.833 -14.736 10.812 1.00 0.00 C ATOM 7 CD PRO A 1 -7.650 -14.204 9.648 1.00 0.00 C ATOM 0 H2 PRO A 1 -6.243 -13.996 8.173 1.00 0.00 H new ATOM 0 H3 PRO A 1 -7.157 -12.654 8.401 1.00 0.00 H new ATOM 0 HA PRO A 1 -5.886 -11.851 10.023 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -4.823 -14.167 11.335 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -6.053 -13.076 11.940 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -6.381 -15.696 10.563 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -7.462 -14.898 11.687 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -8.071 -15.013 9.050 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -8.485 -13.593 9.990 1.00 0.00 H new ATOM 17 N GLN A 2 -3.380 -12.262 9.660 1.00 0.00 N ATOM 18 CA GLN A 2 -2.040 -12.316 9.126 1.00 0.00 C ATOM 19 C GLN A 2 -1.246 -13.342 9.955 1.00 0.00 C ATOM 20 O GLN A 2 -1.683 -13.722 11.047 1.00 0.00 O ATOM 21 CB GLN A 2 -1.382 -10.925 9.198 1.00 0.00 C ATOM 22 CG GLN A 2 -0.082 -10.808 8.408 1.00 0.00 C ATOM 23 CD GLN A 2 0.726 -9.552 8.693 1.00 0.00 C ATOM 24 OE1 GLN A 2 1.947 -9.568 8.585 1.00 0.00 O ATOM 25 NE2 GLN A 2 0.091 -8.497 9.108 1.00 0.00 N ATOM 0 H GLN A 2 -3.512 -11.585 10.412 1.00 0.00 H new ATOM 0 HA GLN A 2 -2.056 -12.617 8.078 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -2.088 -10.182 8.827 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -1.183 -10.683 10.242 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.538 -11.678 8.624 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -0.316 -10.839 7.344 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -0.926 -8.512 9.188 1.00 0.00 H new ATOM 0 HE22 GLN A 2 0.609 -7.654 9.354 1.00 0.00 H new ATOM 34 N PHE A 3 -0.126 -13.804 9.446 1.00 0.00 N ATOM 35 CA PHE A 3 0.680 -14.789 10.205 1.00 0.00 C ATOM 36 C PHE A 3 2.054 -14.198 10.566 1.00 0.00 C ATOM 37 O PHE A 3 2.845 -14.796 11.290 1.00 0.00 O ATOM 38 CB PHE A 3 0.787 -16.198 9.491 1.00 0.00 C ATOM 39 CG PHE A 3 1.364 -17.280 10.368 1.00 0.00 C ATOM 40 CD1 PHE A 3 0.658 -17.744 11.464 1.00 0.00 C ATOM 41 CD2 PHE A 3 2.608 -17.820 10.101 1.00 0.00 C ATOM 42 CE1 PHE A 3 1.180 -18.730 12.276 1.00 0.00 C ATOM 43 CE2 PHE A 3 3.137 -18.805 10.909 1.00 0.00 C ATOM 44 CZ PHE A 3 2.423 -19.261 11.999 1.00 0.00 C ATOM 0 H PHE A 3 0.256 -13.536 8.539 1.00 0.00 H new ATOM 0 HA PHE A 3 0.148 -14.992 11.135 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -0.205 -16.503 9.158 1.00 0.00 H new ATOM 0 HB3 PHE A 3 1.405 -16.097 8.599 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -0.314 -17.329 11.687 1.00 0.00 H new ATOM 0 HD2 PHE A 3 3.172 -17.467 9.250 1.00 0.00 H new ATOM 0 HE1 PHE A 3 0.617 -19.085 13.126 1.00 0.00 H new ATOM 0 HE2 PHE A 3 4.110 -19.219 10.689 1.00 0.00 H new ATOM 0 HZ PHE A 3 2.836 -20.031 12.633 1.00 0.00 H new ATOM 54 N GLY A 4 2.319 -13.008 10.066 1.00 0.00 N ATOM 55 CA GLY A 4 3.535 -12.311 10.413 1.00 0.00 C ATOM 56 C GLY A 4 3.281 -11.451 11.622 1.00 0.00 C ATOM 57 O GLY A 4 3.788 -11.721 12.726 1.00 0.00 O ATOM 0 H GLY A 4 1.709 -12.507 9.420 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.332 -13.025 10.620 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.868 -11.696 9.577 1.00 0.00 H new ATOM 61 N LEU A 5 2.511 -10.416 11.411 1.00 0.00 N ATOM 62 CA LEU A 5 2.023 -9.571 12.456 1.00 0.00 C ATOM 63 C LEU A 5 0.635 -9.988 12.808 1.00 0.00 C ATOM 64 O LEU A 5 -0.146 -10.337 11.937 1.00 0.00 O ATOM 65 CB LEU A 5 2.043 -8.100 12.044 1.00 0.00 C ATOM 66 CG LEU A 5 3.339 -7.366 12.307 1.00 0.00 C ATOM 67 CD1 LEU A 5 4.495 -7.918 11.486 1.00 0.00 C ATOM 68 CD2 LEU A 5 3.169 -5.872 12.112 1.00 0.00 C ATOM 0 H LEU A 5 2.201 -10.135 10.481 1.00 0.00 H new ATOM 0 HA LEU A 5 2.676 -9.676 13.322 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.820 -8.036 10.979 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.240 -7.583 12.570 1.00 0.00 H new ATOM 0 HG LEU A 5 3.599 -7.536 13.352 1.00 0.00 H new ATOM 0 HD11 LEU A 5 5.402 -7.357 11.711 1.00 0.00 H new ATOM 0 HD12 LEU A 5 4.647 -8.969 11.733 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.265 -7.824 10.425 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.116 -5.369 12.308 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.857 -5.672 11.087 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.411 -5.499 12.801 1.00 0.00 H new ATOM 80 N PHE A 6 0.330 -9.971 14.057 1.00 0.00 N ATOM 81 CA PHE A 6 -0.968 -10.388 14.493 1.00 0.00 C ATOM 82 C PHE A 6 -1.746 -9.196 14.982 1.00 0.00 C ATOM 83 O PHE A 6 -1.155 -8.231 15.500 1.00 0.00 O ATOM 84 CB PHE A 6 -0.866 -11.483 15.558 1.00 0.00 C ATOM 85 CG PHE A 6 -0.182 -12.733 15.058 1.00 0.00 C ATOM 86 CD1 PHE A 6 1.193 -12.877 15.163 1.00 0.00 C ATOM 87 CD2 PHE A 6 -0.911 -13.756 14.478 1.00 0.00 C ATOM 88 CE1 PHE A 6 1.823 -14.015 14.701 1.00 0.00 C ATOM 89 CE2 PHE A 6 -0.283 -14.897 14.015 1.00 0.00 C ATOM 90 CZ PHE A 6 1.084 -15.026 14.127 1.00 0.00 C ATOM 0 H PHE A 6 0.959 -9.673 14.802 1.00 0.00 H new ATOM 0 HA PHE A 6 -1.506 -10.821 13.650 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.319 -11.096 16.418 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.867 -11.738 15.906 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.779 -12.089 15.612 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.983 -13.662 14.386 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.895 -14.113 14.790 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.865 -15.688 13.565 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.575 -15.917 13.766 1.00 0.00 H new ATOM 100 N SER A 7 -3.055 -9.237 14.756 1.00 0.00 N ATOM 101 CA SER A 7 -3.993 -8.178 15.118 1.00 0.00 C ATOM 102 C SER A 7 -3.757 -6.932 14.243 1.00 0.00 C ATOM 103 O SER A 7 -4.219 -5.825 14.562 1.00 0.00 O ATOM 104 CB SER A 7 -3.905 -7.862 16.640 1.00 0.00 C ATOM 105 OG SER A 7 -4.911 -6.945 17.068 1.00 0.00 O ATOM 0 H SER A 7 -3.507 -10.031 14.303 1.00 0.00 H new ATOM 0 HA SER A 7 -5.010 -8.520 14.925 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.999 -8.789 17.206 1.00 0.00 H new ATOM 0 HB3 SER A 7 -2.922 -7.449 16.865 1.00 0.00 H new ATOM 0 HG SER A 7 -4.988 -6.216 16.417 1.00 0.00 H new ATOM 111 N LYS A 8 -3.080 -7.134 13.131 1.00 0.00 N ATOM 112 CA LYS A 8 -2.759 -6.103 12.195 1.00 0.00 C ATOM 113 C LYS A 8 -2.719 -6.762 10.825 1.00 0.00 C ATOM 114 O LYS A 8 -2.239 -7.896 10.705 1.00 0.00 O ATOM 115 CB LYS A 8 -1.374 -5.531 12.548 1.00 0.00 C ATOM 116 CG LYS A 8 -0.876 -4.399 11.661 1.00 0.00 C ATOM 117 CD LYS A 8 -1.692 -3.120 11.836 1.00 0.00 C ATOM 118 CE LYS A 8 -1.122 -1.985 10.995 1.00 0.00 C ATOM 119 NZ LYS A 8 -1.826 -0.707 11.219 1.00 0.00 N ATOM 0 H LYS A 8 -2.732 -8.052 12.855 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.486 -5.291 12.212 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.401 -5.175 13.578 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.647 -6.342 12.511 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.170 -4.194 11.891 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.917 -4.713 10.618 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.728 -3.304 11.550 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.698 -2.830 12.887 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.065 -1.860 11.229 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.186 -2.251 9.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.412 0.029 10.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.834 -0.820 10.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.729 -0.428 12.216 1.00 0.00 H new ATOM 133 N TYR A 9 -3.254 -6.115 9.817 1.00 0.00 N ATOM 134 CA TYR A 9 -3.225 -6.673 8.507 1.00 0.00 C ATOM 135 C TYR A 9 -1.890 -6.284 7.822 1.00 0.00 C ATOM 136 O TYR A 9 -1.051 -5.612 8.421 1.00 0.00 O ATOM 137 CB TYR A 9 -4.456 -6.202 7.694 1.00 0.00 C ATOM 138 CG TYR A 9 -4.855 -7.137 6.561 1.00 0.00 C ATOM 139 CD1 TYR A 9 -4.219 -8.356 6.396 1.00 0.00 C ATOM 140 CD2 TYR A 9 -5.891 -6.821 5.690 1.00 0.00 C ATOM 141 CE1 TYR A 9 -4.583 -9.226 5.418 1.00 0.00 C ATOM 142 CE2 TYR A 9 -6.266 -7.694 4.685 1.00 0.00 C ATOM 143 CZ TYR A 9 -5.606 -8.900 4.558 1.00 0.00 C ATOM 144 OH TYR A 9 -5.969 -9.788 3.573 1.00 0.00 O ATOM 0 H TYR A 9 -3.711 -5.206 9.889 1.00 0.00 H new ATOM 0 HA TYR A 9 -3.278 -7.760 8.561 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -5.302 -6.090 8.371 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -4.247 -5.216 7.279 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -3.412 -8.622 7.063 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -6.410 -5.881 5.800 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -4.070 -10.171 5.316 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -7.066 -7.435 4.007 1.00 0.00 H new ATOM 0 HH TYR A 9 -5.712 -9.429 2.698 1.00 0.00 H new ATOM 154 N ARG A 10 -1.722 -6.698 6.599 1.00 0.00 N ATOM 155 CA ARG A 10 -0.530 -6.518 5.861 1.00 0.00 C ATOM 156 C ARG A 10 -0.462 -5.123 5.305 1.00 0.00 C ATOM 157 O ARG A 10 -1.175 -4.772 4.355 1.00 0.00 O ATOM 158 CB ARG A 10 -0.459 -7.541 4.756 1.00 0.00 C ATOM 159 CG ARG A 10 0.553 -8.650 4.978 1.00 0.00 C ATOM 160 CD ARG A 10 1.752 -8.483 4.050 1.00 0.00 C ATOM 161 NE ARG A 10 2.509 -7.241 4.268 1.00 0.00 N ATOM 162 CZ ARG A 10 2.519 -6.165 3.450 1.00 0.00 C ATOM 163 NH1 ARG A 10 1.522 -5.948 2.564 1.00 0.00 N ATOM 164 NH2 ARG A 10 3.476 -5.278 3.570 1.00 0.00 N ATOM 0 H ARG A 10 -2.449 -7.189 6.078 1.00 0.00 H new ATOM 0 HA ARG A 10 0.325 -6.657 6.522 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.445 -7.988 4.630 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.219 -7.031 3.823 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.887 -8.642 6.016 1.00 0.00 H new ATOM 0 HG3 ARG A 10 0.083 -9.618 4.802 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.422 -9.333 4.182 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.405 -8.508 3.017 1.00 0.00 H new ATOM 0 HE ARG A 10 3.078 -7.187 5.113 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.742 -6.603 2.503 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.549 -5.129 1.956 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.203 -5.404 4.275 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.494 -4.462 2.959 1.00 0.00 H new ATOM 178 N THR A 11 0.358 -4.353 5.889 1.00 0.00 N ATOM 179 CA THR A 11 0.471 -2.967 5.531 1.00 0.00 C ATOM 180 C THR A 11 1.806 -2.603 4.840 1.00 0.00 C ATOM 181 O THR A 11 2.889 -3.035 5.266 1.00 0.00 O ATOM 182 CB THR A 11 0.151 -2.024 6.745 1.00 0.00 C ATOM 183 OG1 THR A 11 0.355 -0.646 6.415 1.00 0.00 O ATOM 184 CG2 THR A 11 1.003 -2.375 7.957 1.00 0.00 C ATOM 0 H THR A 11 0.984 -4.649 6.638 1.00 0.00 H new ATOM 0 HA THR A 11 -0.294 -2.797 4.773 1.00 0.00 H new ATOM 0 HB THR A 11 -0.901 -2.177 6.986 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.471 -0.273 6.041 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.758 -1.704 8.781 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.804 -3.404 8.256 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.058 -2.268 7.704 1.00 0.00 H new ATOM 192 N PRO A 12 1.698 -1.844 3.713 1.00 0.00 N ATOM 193 CA PRO A 12 2.843 -1.325 2.949 1.00 0.00 C ATOM 194 C PRO A 12 3.869 -0.603 3.826 1.00 0.00 C ATOM 195 O PRO A 12 3.523 0.156 4.743 1.00 0.00 O ATOM 196 CB PRO A 12 2.203 -0.342 1.974 1.00 0.00 C ATOM 197 CG PRO A 12 0.819 -0.837 1.796 1.00 0.00 C ATOM 198 CD PRO A 12 0.418 -1.455 3.092 1.00 0.00 C ATOM 0 HA PRO A 12 3.400 -2.131 2.471 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.213 0.673 2.371 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.740 -0.318 1.026 1.00 0.00 H new ATOM 0 HG2 PRO A 12 0.147 -0.021 1.531 1.00 0.00 H new ATOM 0 HG3 PRO A 12 0.769 -1.566 0.987 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.131 -0.751 3.717 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.230 -2.318 2.939 1.00 0.00 H new ATOM 206 N ASN A 13 5.120 -0.799 3.506 1.00 0.00 N ATOM 207 CA ASN A 13 6.206 -0.289 4.319 1.00 0.00 C ATOM 208 C ASN A 13 6.728 1.062 3.879 1.00 0.00 C ATOM 209 O ASN A 13 7.682 1.565 4.472 1.00 0.00 O ATOM 210 CB ASN A 13 7.366 -1.291 4.412 1.00 0.00 C ATOM 211 CG ASN A 13 7.046 -2.520 5.323 1.00 0.00 C ATOM 212 OD1 ASN A 13 7.383 -2.483 6.509 1.00 0.00 O ATOM 213 ND2 ASN A 13 6.363 -3.584 4.836 1.00 0.00 N ATOM 0 H ASN A 13 5.421 -1.314 2.679 1.00 0.00 H new ATOM 0 HA ASN A 13 5.768 -0.149 5.307 1.00 0.00 H new ATOM 0 HB2 ASN A 13 7.614 -1.644 3.411 1.00 0.00 H new ATOM 0 HB3 ASN A 13 8.248 -0.781 4.798 1.00 0.00 H new ATOM 0 HD21 ASN A 13 6.124 -4.362 5.451 1.00 0.00 H new ATOM 0 HD22 ASN A 13 6.088 -3.607 3.854 1.00 0.00 H new ATOM 220 N CYS A 14 6.139 1.667 2.853 1.00 0.00 N ATOM 221 CA CYS A 14 6.618 2.976 2.433 1.00 0.00 C ATOM 222 C CYS A 14 6.354 4.010 3.534 1.00 0.00 C ATOM 223 O CYS A 14 7.244 4.768 3.881 1.00 0.00 O ATOM 224 CB CYS A 14 6.042 3.422 1.067 1.00 0.00 C ATOM 225 SG CYS A 14 4.256 3.803 1.044 1.00 0.00 S ATOM 0 H CYS A 14 5.359 1.289 2.315 1.00 0.00 H new ATOM 0 HA CYS A 14 7.694 2.898 2.280 1.00 0.00 H new ATOM 0 HB2 CYS A 14 6.587 4.306 0.735 1.00 0.00 H new ATOM 0 HB3 CYS A 14 6.236 2.635 0.338 1.00 0.00 H new ATOM 230 N SER A 15 5.148 3.930 4.155 1.00 0.00 N ATOM 231 CA SER A 15 4.678 4.802 5.265 1.00 0.00 C ATOM 232 C SER A 15 4.781 6.315 4.954 1.00 0.00 C ATOM 233 O SER A 15 3.793 6.965 4.604 1.00 0.00 O ATOM 234 CB SER A 15 5.337 4.411 6.622 1.00 0.00 C ATOM 235 OG SER A 15 6.764 4.356 6.544 1.00 0.00 O ATOM 0 H SER A 15 4.453 3.233 3.888 1.00 0.00 H new ATOM 0 HA SER A 15 3.609 4.616 5.366 1.00 0.00 H new ATOM 0 HB2 SER A 15 5.046 5.133 7.385 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.956 3.440 6.940 1.00 0.00 H new ATOM 0 HG SER A 15 7.130 4.109 7.419 1.00 0.00 H new ATOM 241 N GLN A 16 5.959 6.841 5.083 1.00 0.00 N ATOM 242 CA GLN A 16 6.257 8.195 4.746 1.00 0.00 C ATOM 243 C GLN A 16 6.923 8.205 3.420 1.00 0.00 C ATOM 244 O GLN A 16 8.041 7.772 3.366 1.00 0.00 O ATOM 245 CB GLN A 16 7.224 8.833 5.780 1.00 0.00 C ATOM 246 CG GLN A 16 7.911 10.173 5.258 1.00 0.00 C ATOM 247 CD GLN A 16 8.842 10.828 6.301 1.00 0.00 C ATOM 248 OE1 GLN A 16 8.645 10.669 7.516 1.00 0.00 O ATOM 249 NE2 GLN A 16 9.848 11.597 5.863 1.00 0.00 N ATOM 0 H GLN A 16 6.763 6.323 5.437 1.00 0.00 H new ATOM 0 HA GLN A 16 5.329 8.767 4.737 1.00 0.00 H new ATOM 0 HB2 GLN A 16 6.674 9.048 6.696 1.00 0.00 H new ATOM 0 HB3 GLN A 16 8.000 8.111 6.035 1.00 0.00 H new ATOM 0 HG2 GLN A 16 8.484 9.952 4.357 1.00 0.00 H new ATOM 0 HG3 GLN A 16 7.135 10.885 4.976 1.00 0.00 H new ATOM 0 HE21 GLN A 16 9.998 11.719 4.861 1.00 0.00 H new ATOM 0 HE22 GLN A 16 10.464 12.061 6.531 1.00 0.00 H new ATOM 258 N TYR A 17 6.173 8.566 2.362 1.00 0.00 N ATOM 259 CA TYR A 17 6.692 8.898 1.001 1.00 0.00 C ATOM 260 C TYR A 17 5.708 9.680 0.191 1.00 0.00 C ATOM 261 O TYR A 17 5.024 9.161 -0.686 1.00 0.00 O ATOM 262 CB TYR A 17 7.369 7.759 0.159 1.00 0.00 C ATOM 263 CG TYR A 17 8.726 7.412 0.682 1.00 0.00 C ATOM 264 CD1 TYR A 17 9.578 8.431 1.108 1.00 0.00 C ATOM 265 CD2 TYR A 17 9.119 6.099 0.882 1.00 0.00 C ATOM 266 CE1 TYR A 17 10.762 8.160 1.697 1.00 0.00 C ATOM 267 CE2 TYR A 17 10.319 5.815 1.490 1.00 0.00 C ATOM 268 CZ TYR A 17 11.136 6.851 1.899 1.00 0.00 C ATOM 269 OH TYR A 17 12.319 6.576 2.533 1.00 0.00 O ATOM 0 H TYR A 17 5.157 8.640 2.422 1.00 0.00 H new ATOM 0 HA TYR A 17 7.545 9.529 1.249 1.00 0.00 H new ATOM 0 HB2 TYR A 17 6.736 6.872 0.173 1.00 0.00 H new ATOM 0 HB3 TYR A 17 7.450 8.075 -0.881 1.00 0.00 H new ATOM 0 HD1 TYR A 17 9.284 9.460 0.963 1.00 0.00 H new ATOM 0 HD2 TYR A 17 8.478 5.292 0.558 1.00 0.00 H new ATOM 0 HE1 TYR A 17 11.411 8.965 2.008 1.00 0.00 H new ATOM 0 HE2 TYR A 17 10.621 4.790 1.647 1.00 0.00 H new ATOM 0 HH TYR A 17 12.437 5.605 2.599 1.00 0.00 H new ATOM 279 N ARG A 18 5.599 10.927 0.539 1.00 0.00 N ATOM 280 CA ARG A 18 4.783 11.848 -0.168 1.00 0.00 C ATOM 281 C ARG A 18 5.702 12.539 -1.161 1.00 0.00 C ATOM 282 O ARG A 18 6.492 13.422 -0.790 1.00 0.00 O ATOM 283 CB ARG A 18 4.175 12.859 0.837 1.00 0.00 C ATOM 284 CG ARG A 18 3.000 13.719 0.342 1.00 0.00 C ATOM 285 CD ARG A 18 3.356 14.676 -0.792 1.00 0.00 C ATOM 286 NE ARG A 18 4.472 15.575 -0.450 1.00 0.00 N ATOM 287 CZ ARG A 18 4.827 16.654 -1.153 1.00 0.00 C ATOM 288 NH1 ARG A 18 4.105 17.034 -2.204 1.00 0.00 N ATOM 289 NH2 ARG A 18 5.908 17.339 -0.804 1.00 0.00 N ATOM 0 H ARG A 18 6.086 11.333 1.338 1.00 0.00 H new ATOM 0 HA ARG A 18 3.954 11.366 -0.687 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.842 12.305 1.715 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.970 13.529 1.165 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.198 13.060 0.008 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.609 14.296 1.180 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.618 14.100 -1.679 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.480 15.272 -1.047 1.00 0.00 H new ATOM 0 HE ARG A 18 5.014 15.357 0.386 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.278 16.501 -2.474 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.378 17.858 -2.739 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.464 17.041 -0.002 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.183 18.164 -1.337 1.00 0.00 H new ATOM 303 N LEU A 19 5.686 12.081 -2.372 1.00 0.00 N ATOM 304 CA LEU A 19 6.492 12.672 -3.396 1.00 0.00 C ATOM 305 C LEU A 19 5.705 13.705 -4.176 1.00 0.00 C ATOM 306 O LEU A 19 4.524 13.519 -4.448 1.00 0.00 O ATOM 307 CB LEU A 19 7.073 11.620 -4.371 1.00 0.00 C ATOM 308 CG LEU A 19 8.297 10.817 -3.906 1.00 0.00 C ATOM 309 CD1 LEU A 19 8.001 9.940 -2.704 1.00 0.00 C ATOM 310 CD2 LEU A 19 8.874 9.990 -5.043 1.00 0.00 C ATOM 0 H LEU A 19 5.118 11.292 -2.680 1.00 0.00 H new ATOM 0 HA LEU A 19 7.327 13.157 -2.889 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.280 10.913 -4.613 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.338 12.131 -5.297 1.00 0.00 H new ATOM 0 HG LEU A 19 9.043 11.547 -3.591 1.00 0.00 H new ATOM 0 HD11 LEU A 19 8.902 9.396 -2.420 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.675 10.563 -1.871 1.00 0.00 H new ATOM 0 HD13 LEU A 19 7.213 9.230 -2.957 1.00 0.00 H new ATOM 0 HD21 LEU A 19 9.739 9.432 -4.685 1.00 0.00 H new ATOM 0 HD22 LEU A 19 8.118 9.294 -5.406 1.00 0.00 H new ATOM 0 HD23 LEU A 19 9.179 10.650 -5.855 1.00 0.00 H new ATOM 322 N PRO A 20 6.339 14.831 -4.520 1.00 0.00 N ATOM 323 CA PRO A 20 5.732 15.815 -5.402 1.00 0.00 C ATOM 324 C PRO A 20 5.914 15.391 -6.867 1.00 0.00 C ATOM 325 O PRO A 20 5.423 16.041 -7.797 1.00 0.00 O ATOM 326 CB PRO A 20 6.488 17.111 -5.103 1.00 0.00 C ATOM 327 CG PRO A 20 7.747 16.724 -4.378 1.00 0.00 C ATOM 328 CD PRO A 20 7.669 15.252 -4.034 1.00 0.00 C ATOM 0 HA PRO A 20 4.659 15.925 -5.244 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.721 17.644 -6.025 1.00 0.00 H new ATOM 0 HB3 PRO A 20 5.881 17.780 -4.493 1.00 0.00 H new ATOM 0 HG2 PRO A 20 8.619 16.922 -5.001 1.00 0.00 H new ATOM 0 HG3 PRO A 20 7.861 17.319 -3.472 1.00 0.00 H new ATOM 0 HD2 PRO A 20 8.466 14.688 -4.519 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.770 15.089 -2.961 1.00 0.00 H new ATOM 336 N GLY A 21 6.624 14.290 -7.035 1.00 0.00 N ATOM 337 CA GLY A 21 6.875 13.697 -8.311 1.00 0.00 C ATOM 338 C GLY A 21 7.036 12.212 -8.141 1.00 0.00 C ATOM 339 O GLY A 21 8.152 11.721 -7.989 1.00 0.00 O ATOM 0 H GLY A 21 7.047 13.780 -6.260 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.052 13.910 -8.993 1.00 0.00 H new ATOM 0 HA3 GLY A 21 7.775 14.124 -8.754 1.00 0.00 H new ATOM 343 N CYS A 22 5.935 11.507 -8.131 1.00 0.00 N ATOM 344 CA CYS A 22 5.943 10.073 -7.878 1.00 0.00 C ATOM 345 C CYS A 22 5.923 9.315 -9.182 1.00 0.00 C ATOM 346 O CYS A 22 5.608 9.883 -10.241 1.00 0.00 O ATOM 347 CB CYS A 22 4.640 9.642 -7.156 1.00 0.00 C ATOM 348 SG CYS A 22 4.194 10.554 -5.678 1.00 0.00 S ATOM 0 H CYS A 22 5.008 11.899 -8.296 1.00 0.00 H new ATOM 0 HA CYS A 22 6.833 9.861 -7.285 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.816 9.722 -7.866 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.731 8.589 -6.890 1.00 0.00 H new ATOM 353 N PRO A 23 6.286 8.023 -9.126 1.00 0.00 N ATOM 354 CA PRO A 23 5.987 7.062 -10.179 1.00 0.00 C ATOM 355 C PRO A 23 4.507 7.126 -10.568 1.00 0.00 C ATOM 356 O PRO A 23 3.661 7.595 -9.790 1.00 0.00 O ATOM 357 CB PRO A 23 6.287 5.751 -9.496 1.00 0.00 C ATOM 358 CG PRO A 23 7.463 6.080 -8.698 1.00 0.00 C ATOM 359 CD PRO A 23 7.133 7.404 -8.079 1.00 0.00 C ATOM 0 HA PRO A 23 6.548 7.229 -11.099 1.00 0.00 H new ATOM 0 HB2 PRO A 23 5.456 5.415 -8.876 1.00 0.00 H new ATOM 0 HB3 PRO A 23 6.491 4.956 -10.213 1.00 0.00 H new ATOM 0 HG2 PRO A 23 7.653 5.322 -7.938 1.00 0.00 H new ATOM 0 HG3 PRO A 23 8.358 6.142 -9.316 1.00 0.00 H new ATOM 0 HD2 PRO A 23 6.600 7.293 -7.135 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.026 7.994 -7.874 1.00 0.00 H new ATOM 367 N ARG A 24 4.208 6.647 -11.724 1.00 0.00 N ATOM 368 CA ARG A 24 2.887 6.833 -12.298 1.00 0.00 C ATOM 369 C ARG A 24 1.811 5.879 -11.758 1.00 0.00 C ATOM 370 O ARG A 24 1.358 6.026 -10.629 1.00 0.00 O ATOM 371 CB ARG A 24 2.897 6.863 -13.839 1.00 0.00 C ATOM 372 CG ARG A 24 3.634 8.043 -14.478 1.00 0.00 C ATOM 373 CD ARG A 24 5.140 7.955 -14.292 1.00 0.00 C ATOM 374 NE ARG A 24 5.834 9.125 -14.817 1.00 0.00 N ATOM 375 CZ ARG A 24 7.083 9.479 -14.490 1.00 0.00 C ATOM 376 NH1 ARG A 24 7.801 8.725 -13.655 1.00 0.00 N ATOM 377 NH2 ARG A 24 7.619 10.572 -15.008 1.00 0.00 N ATOM 0 H ARG A 24 4.854 6.117 -12.309 1.00 0.00 H new ATOM 0 HA ARG A 24 2.594 7.825 -11.954 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.349 5.939 -14.199 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.865 6.870 -14.190 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.404 8.078 -15.543 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.271 8.974 -14.042 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.367 7.847 -13.231 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.513 7.060 -14.790 1.00 0.00 H new ATOM 0 HE ARG A 24 5.332 9.716 -15.480 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.399 7.874 -13.262 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.752 9.000 -13.410 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.081 11.146 -15.657 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.571 10.841 -14.758 1.00 0.00 H new ATOM 391 N HIS A 25 1.384 4.917 -12.560 1.00 0.00 N ATOM 392 CA HIS A 25 0.303 4.014 -12.158 1.00 0.00 C ATOM 393 C HIS A 25 0.589 2.650 -12.720 1.00 0.00 C ATOM 394 O HIS A 25 0.628 2.471 -13.922 1.00 0.00 O ATOM 395 CB HIS A 25 -1.083 4.501 -12.664 1.00 0.00 C ATOM 396 CG HIS A 25 -1.461 5.904 -12.264 1.00 0.00 C ATOM 397 ND1 HIS A 25 -2.120 6.220 -11.099 1.00 0.00 N ATOM 398 CD2 HIS A 25 -1.240 7.084 -12.890 1.00 0.00 C ATOM 399 CE1 HIS A 25 -2.282 7.525 -11.029 1.00 0.00 C ATOM 400 NE2 HIS A 25 -1.755 8.070 -12.104 1.00 0.00 N ATOM 0 H HIS A 25 1.763 4.737 -13.490 1.00 0.00 H new ATOM 0 HA HIS A 25 0.262 3.989 -11.069 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -1.097 4.435 -13.752 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -1.847 3.817 -12.293 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.745 7.219 -13.840 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -2.766 8.058 -10.224 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -1.735 9.068 -12.315 1.00 0.00 H new ATOM 409 N PHE A 26 0.845 1.721 -11.857 1.00 0.00 N ATOM 410 CA PHE A 26 1.202 0.348 -12.237 1.00 0.00 C ATOM 411 C PHE A 26 0.646 -0.604 -11.209 1.00 0.00 C ATOM 412 O PHE A 26 0.973 -1.781 -11.196 1.00 0.00 O ATOM 413 CB PHE A 26 2.742 0.231 -12.324 1.00 0.00 C ATOM 414 CG PHE A 26 3.473 0.991 -11.230 1.00 0.00 C ATOM 415 CD1 PHE A 26 3.736 0.424 -9.992 1.00 0.00 C ATOM 416 CD2 PHE A 26 3.879 2.293 -11.456 1.00 0.00 C ATOM 417 CE1 PHE A 26 4.383 1.143 -9.010 1.00 0.00 C ATOM 418 CE2 PHE A 26 4.521 3.012 -10.487 1.00 0.00 C ATOM 419 CZ PHE A 26 4.777 2.440 -9.258 1.00 0.00 C ATOM 0 H PHE A 26 0.818 1.873 -10.849 1.00 0.00 H new ATOM 0 HA PHE A 26 0.780 0.097 -13.210 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.021 -0.821 -12.273 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.072 0.601 -13.295 1.00 0.00 H new ATOM 0 HD1 PHE A 26 3.430 -0.593 -9.795 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.685 2.750 -12.415 1.00 0.00 H new ATOM 0 HE1 PHE A 26 4.581 0.691 -8.049 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.828 4.029 -10.684 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.285 3.007 -8.492 1.00 0.00 H new ATOM 429 N ASN A 27 -0.332 -0.067 -10.503 1.00 0.00 N ATOM 430 CA ASN A 27 -0.990 -0.544 -9.226 1.00 0.00 C ATOM 431 C ASN A 27 -0.869 -2.087 -8.918 1.00 0.00 C ATOM 432 O ASN A 27 -1.754 -2.873 -9.283 1.00 0.00 O ATOM 433 CB ASN A 27 -2.560 -0.088 -9.240 1.00 0.00 C ATOM 434 CG ASN A 27 -2.740 1.421 -9.238 1.00 0.00 C ATOM 435 OD1 ASN A 27 -1.882 2.173 -9.722 1.00 0.00 O ATOM 436 ND2 ASN A 27 -3.853 1.875 -8.750 1.00 0.00 N ATOM 0 H ASN A 27 -0.754 0.808 -10.814 1.00 0.00 H new ATOM 0 HA ASN A 27 -0.436 -0.071 -8.415 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -3.046 -0.505 -10.122 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.063 -0.510 -8.370 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.042 2.877 -8.758 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.539 1.230 -8.359 1.00 0.00 H new ATOM 443 N PRO A 28 0.284 -2.527 -8.324 1.00 0.00 N ATOM 444 CA PRO A 28 0.467 -3.878 -7.800 1.00 0.00 C ATOM 445 C PRO A 28 -0.575 -4.407 -6.814 1.00 0.00 C ATOM 446 O PRO A 28 -1.096 -5.492 -7.003 1.00 0.00 O ATOM 447 CB PRO A 28 1.792 -3.818 -7.062 1.00 0.00 C ATOM 448 CG PRO A 28 2.568 -2.765 -7.742 1.00 0.00 C ATOM 449 CD PRO A 28 1.576 -1.816 -8.346 1.00 0.00 C ATOM 0 HA PRO A 28 0.394 -4.558 -8.649 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.645 -3.580 -6.008 1.00 0.00 H new ATOM 0 HB3 PRO A 28 2.309 -4.777 -7.103 1.00 0.00 H new ATOM 0 HG2 PRO A 28 3.218 -2.247 -7.036 1.00 0.00 H new ATOM 0 HG3 PRO A 28 3.210 -3.194 -8.511 1.00 0.00 H new ATOM 0 HD2 PRO A 28 1.523 -0.889 -7.776 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.859 -1.548 -9.364 1.00 0.00 H new ATOM 457 N VAL A 29 -0.929 -3.622 -5.830 1.00 0.00 N ATOM 458 CA VAL A 29 -1.575 -4.151 -4.639 1.00 0.00 C ATOM 459 C VAL A 29 -3.064 -3.899 -4.561 1.00 0.00 C ATOM 460 O VAL A 29 -3.636 -3.128 -5.333 1.00 0.00 O ATOM 461 CB VAL A 29 -0.859 -3.676 -3.341 1.00 0.00 C ATOM 462 CG1 VAL A 29 0.527 -4.338 -3.225 1.00 0.00 C ATOM 463 CG2 VAL A 29 -0.705 -2.149 -3.310 1.00 0.00 C ATOM 0 H VAL A 29 -0.784 -2.612 -5.822 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.471 -5.233 -4.725 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.478 -3.974 -2.495 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.018 -3.998 -2.313 1.00 0.00 H new ATOM 0 HG12 VAL A 29 0.411 -5.421 -3.192 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.134 -4.064 -4.088 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.201 -1.853 -2.390 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.115 -1.825 -4.167 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -1.690 -1.683 -3.351 1.00 0.00 H new ATOM 473 N CYS A 30 -3.680 -4.541 -3.614 1.00 0.00 N ATOM 474 CA CYS A 30 -5.089 -4.549 -3.499 1.00 0.00 C ATOM 475 C CYS A 30 -5.516 -3.731 -2.306 1.00 0.00 C ATOM 476 O CYS A 30 -4.952 -3.826 -1.241 1.00 0.00 O ATOM 477 CB CYS A 30 -5.585 -5.996 -3.390 1.00 0.00 C ATOM 478 SG CYS A 30 -5.044 -7.082 -4.771 1.00 0.00 S ATOM 0 H CYS A 30 -3.200 -5.080 -2.893 1.00 0.00 H new ATOM 0 HA CYS A 30 -5.533 -4.099 -4.387 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -5.232 -6.420 -2.450 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -6.674 -5.993 -3.350 1.00 0.00 H new ATOM 483 N GLY A 31 -6.497 -2.961 -2.521 1.00 0.00 N ATOM 484 CA GLY A 31 -7.055 -2.035 -1.539 1.00 0.00 C ATOM 485 C GLY A 31 -7.896 -2.672 -0.455 1.00 0.00 C ATOM 486 O GLY A 31 -8.955 -3.217 -0.745 1.00 0.00 O ATOM 0 H GLY A 31 -6.982 -2.930 -3.418 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.235 -1.493 -1.068 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -7.664 -1.299 -2.063 1.00 0.00 H new ATOM 490 N SER A 32 -7.451 -2.591 0.822 1.00 0.00 N ATOM 491 CA SER A 32 -8.262 -3.119 1.912 1.00 0.00 C ATOM 492 C SER A 32 -9.256 -2.040 2.331 1.00 0.00 C ATOM 493 O SER A 32 -10.187 -2.282 3.089 1.00 0.00 O ATOM 494 CB SER A 32 -7.383 -3.570 3.083 1.00 0.00 C ATOM 495 OG SER A 32 -8.109 -4.189 4.123 1.00 0.00 O ATOM 0 H SER A 32 -6.562 -2.177 1.103 1.00 0.00 H new ATOM 0 HA SER A 32 -8.808 -4.002 1.580 1.00 0.00 H new ATOM 0 HB2 SER A 32 -6.628 -4.264 2.714 1.00 0.00 H new ATOM 0 HB3 SER A 32 -6.853 -2.706 3.484 1.00 0.00 H new ATOM 0 HG SER A 32 -9.011 -3.808 4.164 1.00 0.00 H new ATOM 501 N ASP A 33 -9.051 -0.835 1.810 1.00 0.00 N ATOM 502 CA ASP A 33 -9.991 0.262 1.994 1.00 0.00 C ATOM 503 C ASP A 33 -11.026 0.213 0.852 1.00 0.00 C ATOM 504 O ASP A 33 -11.801 1.164 0.662 1.00 0.00 O ATOM 505 CB ASP A 33 -9.259 1.613 1.967 1.00 0.00 C ATOM 506 CG ASP A 33 -8.845 2.018 0.576 1.00 0.00 C ATOM 507 OD1 ASP A 33 -8.165 1.221 -0.098 1.00 0.00 O ATOM 508 OD2 ASP A 33 -9.205 3.129 0.135 1.00 0.00 O ATOM 0 H ASP A 33 -8.233 -0.593 1.251 1.00 0.00 H new ATOM 0 HA ASP A 33 -10.484 0.159 2.961 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -9.907 2.382 2.388 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -8.376 1.557 2.603 1.00 0.00 H new ATOM 513 N MET A 34 -11.021 -0.938 0.119 1.00 0.00 N ATOM 514 CA MET A 34 -11.918 -1.255 -1.018 1.00 0.00 C ATOM 515 C MET A 34 -11.355 -0.729 -2.376 1.00 0.00 C ATOM 516 O MET A 34 -12.056 -0.664 -3.384 1.00 0.00 O ATOM 517 CB MET A 34 -13.389 -0.804 -0.718 1.00 0.00 C ATOM 518 CG MET A 34 -14.455 -1.247 -1.712 1.00 0.00 C ATOM 519 SD MET A 34 -16.135 -0.731 -1.223 1.00 0.00 S ATOM 520 CE MET A 34 -15.959 1.058 -1.157 1.00 0.00 C ATOM 0 H MET A 34 -10.366 -1.694 0.316 1.00 0.00 H new ATOM 0 HA MET A 34 -11.953 -2.338 -1.132 1.00 0.00 H new ATOM 0 HB2 MET A 34 -13.666 -1.178 0.268 1.00 0.00 H new ATOM 0 HB3 MET A 34 -13.407 0.284 -0.662 1.00 0.00 H new ATOM 0 HG2 MET A 34 -14.224 -0.834 -2.694 1.00 0.00 H new ATOM 0 HG3 MET A 34 -14.427 -2.332 -1.809 1.00 0.00 H new ATOM 0 HE1 MET A 34 -16.946 1.521 -1.154 1.00 0.00 H new ATOM 0 HE2 MET A 34 -15.424 1.338 -0.250 1.00 0.00 H new ATOM 0 HE3 MET A 34 -15.400 1.401 -2.028 1.00 0.00 H new ATOM 530 N SER A 35 -10.061 -0.466 -2.418 1.00 0.00 N ATOM 531 CA SER A 35 -9.416 0.038 -3.636 1.00 0.00 C ATOM 532 C SER A 35 -8.542 -1.044 -4.345 1.00 0.00 C ATOM 533 O SER A 35 -8.632 -2.230 -4.044 1.00 0.00 O ATOM 534 CB SER A 35 -8.561 1.242 -3.268 1.00 0.00 C ATOM 535 OG SER A 35 -9.331 2.180 -2.559 1.00 0.00 O ATOM 0 H SER A 35 -9.429 -0.590 -1.627 1.00 0.00 H new ATOM 0 HA SER A 35 -10.197 0.319 -4.343 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.712 0.924 -2.663 1.00 0.00 H new ATOM 0 HB3 SER A 35 -8.155 1.700 -4.170 1.00 0.00 H new ATOM 0 HG SER A 35 -8.773 2.951 -2.324 1.00 0.00 H new ATOM 541 N THR A 36 -7.843 -0.613 -5.357 1.00 0.00 N ATOM 542 CA THR A 36 -6.814 -1.347 -6.113 1.00 0.00 C ATOM 543 C THR A 36 -5.659 -0.338 -6.353 1.00 0.00 C ATOM 544 O THR A 36 -5.854 0.633 -7.087 1.00 0.00 O ATOM 545 CB THR A 36 -7.379 -1.834 -7.467 1.00 0.00 C ATOM 546 OG1 THR A 36 -8.632 -2.516 -7.239 1.00 0.00 O ATOM 547 CG2 THR A 36 -6.407 -2.800 -8.129 1.00 0.00 C ATOM 0 H THR A 36 -7.973 0.332 -5.719 1.00 0.00 H new ATOM 0 HA THR A 36 -6.476 -2.227 -5.567 1.00 0.00 H new ATOM 0 HB THR A 36 -7.528 -0.973 -8.118 1.00 0.00 H new ATOM 0 HG1 THR A 36 -8.996 -2.826 -8.094 1.00 0.00 H new ATOM 0 HG21 THR A 36 -6.818 -3.134 -9.081 1.00 0.00 H new ATOM 0 HG22 THR A 36 -5.455 -2.297 -8.301 1.00 0.00 H new ATOM 0 HG23 THR A 36 -6.250 -3.661 -7.479 1.00 0.00 H new ATOM 555 N TYR A 37 -4.500 -0.507 -5.734 1.00 0.00 N ATOM 556 CA TYR A 37 -3.506 0.568 -5.755 1.00 0.00 C ATOM 557 C TYR A 37 -2.073 0.131 -5.629 1.00 0.00 C ATOM 558 O TYR A 37 -1.754 -1.013 -5.813 1.00 0.00 O ATOM 559 CB TYR A 37 -3.817 1.683 -4.738 1.00 0.00 C ATOM 560 CG TYR A 37 -4.288 1.313 -3.416 1.00 0.00 C ATOM 561 CD1 TYR A 37 -4.088 0.066 -2.877 1.00 0.00 C ATOM 562 CD2 TYR A 37 -4.930 2.256 -2.684 1.00 0.00 C ATOM 563 CE1 TYR A 37 -4.532 -0.226 -1.645 1.00 0.00 C ATOM 564 CE2 TYR A 37 -5.392 1.991 -1.464 1.00 0.00 C ATOM 565 CZ TYR A 37 -5.199 0.739 -0.921 1.00 0.00 C ATOM 566 OH TYR A 37 -5.715 0.440 0.309 1.00 0.00 O ATOM 0 H TYR A 37 -4.225 -1.347 -5.225 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.602 0.969 -6.764 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.911 2.276 -4.611 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -4.566 2.337 -5.184 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -3.568 -0.687 -3.450 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -5.070 3.243 -3.099 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -4.368 -1.207 -1.225 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -5.915 2.752 -0.903 1.00 0.00 H new ATOM 0 HH TYR A 37 -6.580 0.888 0.419 1.00 0.00 H new ATOM 576 N ALA A 38 -1.229 1.142 -5.479 1.00 0.00 N ATOM 577 CA ALA A 38 0.164 1.117 -5.070 1.00 0.00 C ATOM 578 C ALA A 38 0.543 2.540 -5.263 1.00 0.00 C ATOM 579 O ALA A 38 -0.323 3.374 -5.107 1.00 0.00 O ATOM 580 CB ALA A 38 1.020 0.182 -5.940 1.00 0.00 C ATOM 0 H ALA A 38 -1.537 2.097 -5.660 1.00 0.00 H new ATOM 0 HA ALA A 38 0.316 0.737 -4.060 1.00 0.00 H new ATOM 0 HB1 ALA A 38 2.052 0.202 -5.590 1.00 0.00 H new ATOM 0 HB2 ALA A 38 0.633 -0.835 -5.871 1.00 0.00 H new ATOM 0 HB3 ALA A 38 0.982 0.515 -6.977 1.00 0.00 H new ATOM 586 N ASN A 39 1.775 2.826 -5.567 1.00 0.00 N ATOM 587 CA ASN A 39 2.216 4.167 -5.968 1.00 0.00 C ATOM 588 C ASN A 39 2.469 5.045 -4.793 1.00 0.00 C ATOM 589 O ASN A 39 1.745 5.017 -3.807 1.00 0.00 O ATOM 590 CB ASN A 39 1.261 4.893 -6.972 1.00 0.00 C ATOM 591 CG ASN A 39 0.716 4.026 -8.108 1.00 0.00 C ATOM 592 OD1 ASN A 39 1.399 3.153 -8.655 1.00 0.00 O ATOM 593 ND2 ASN A 39 -0.559 4.212 -8.393 1.00 0.00 N ATOM 0 H ASN A 39 2.527 2.137 -5.549 1.00 0.00 H new ATOM 0 HA ASN A 39 3.151 3.990 -6.499 1.00 0.00 H new ATOM 0 HB2 ASN A 39 0.418 5.301 -6.414 1.00 0.00 H new ATOM 0 HB3 ASN A 39 1.795 5.738 -7.407 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.017 3.623 -9.089 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.086 4.944 -7.918 1.00 0.00 H new ATOM 600 N GLU A 40 3.458 5.895 -4.921 1.00 0.00 N ATOM 601 CA GLU A 40 3.800 6.823 -3.853 1.00 0.00 C ATOM 602 C GLU A 40 2.815 7.989 -3.889 1.00 0.00 C ATOM 603 O GLU A 40 2.796 8.845 -3.029 1.00 0.00 O ATOM 604 CB GLU A 40 5.232 7.353 -4.013 1.00 0.00 C ATOM 605 CG GLU A 40 6.265 6.302 -4.411 1.00 0.00 C ATOM 606 CD GLU A 40 6.243 5.054 -3.557 1.00 0.00 C ATOM 607 OE1 GLU A 40 6.837 5.040 -2.475 1.00 0.00 O ATOM 608 OE2 GLU A 40 5.660 4.030 -4.009 1.00 0.00 O ATOM 0 H GLU A 40 4.045 5.969 -5.752 1.00 0.00 H new ATOM 0 HA GLU A 40 3.742 6.301 -2.898 1.00 0.00 H new ATOM 0 HB2 GLU A 40 5.230 8.142 -4.765 1.00 0.00 H new ATOM 0 HB3 GLU A 40 5.542 7.809 -3.073 1.00 0.00 H new ATOM 0 HG2 GLU A 40 6.097 6.020 -5.450 1.00 0.00 H new ATOM 0 HG3 GLU A 40 7.258 6.747 -4.358 1.00 0.00 H new ATOM 615 N CYS A 41 1.958 7.944 -4.873 1.00 0.00 N ATOM 616 CA CYS A 41 0.992 8.968 -5.115 1.00 0.00 C ATOM 617 C CYS A 41 -0.393 8.396 -5.073 1.00 0.00 C ATOM 618 O CYS A 41 -1.385 9.113 -5.154 1.00 0.00 O ATOM 619 CB CYS A 41 1.276 9.776 -6.392 1.00 0.00 C ATOM 620 SG CYS A 41 2.349 11.250 -6.141 1.00 0.00 S ATOM 0 H CYS A 41 1.915 7.174 -5.541 1.00 0.00 H new ATOM 0 HA CYS A 41 1.072 9.697 -4.309 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.747 9.120 -7.124 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.327 10.102 -6.819 1.00 0.00 H new ATOM 625 N THR A 42 -0.467 7.096 -4.905 1.00 0.00 N ATOM 626 CA THR A 42 -1.707 6.486 -4.682 1.00 0.00 C ATOM 627 C THR A 42 -1.710 5.893 -3.275 1.00 0.00 C ATOM 628 O THR A 42 -2.468 6.383 -2.428 1.00 0.00 O ATOM 629 CB THR A 42 -2.112 5.478 -5.759 1.00 0.00 C ATOM 630 OG1 THR A 42 -1.992 6.106 -7.045 1.00 0.00 O ATOM 631 CG2 THR A 42 -3.559 5.056 -5.565 1.00 0.00 C ATOM 0 H THR A 42 0.331 6.461 -4.923 1.00 0.00 H new ATOM 0 HA THR A 42 -2.481 7.250 -4.755 1.00 0.00 H new ATOM 0 HB THR A 42 -1.466 4.603 -5.691 1.00 0.00 H new ATOM 0 HG1 THR A 42 -2.647 5.717 -7.661 1.00 0.00 H new ATOM 0 HG21 THR A 42 -3.835 4.339 -6.338 1.00 0.00 H new ATOM 0 HG22 THR A 42 -3.675 4.596 -4.584 1.00 0.00 H new ATOM 0 HG23 THR A 42 -4.206 5.931 -5.634 1.00 0.00 H new ATOM 639 N LEU A 43 -0.794 4.920 -2.937 1.00 0.00 N ATOM 640 CA LEU A 43 -0.865 4.482 -1.515 1.00 0.00 C ATOM 641 C LEU A 43 -0.183 5.409 -0.702 1.00 0.00 C ATOM 642 O LEU A 43 -0.704 5.844 0.171 1.00 0.00 O ATOM 643 CB LEU A 43 -0.249 3.185 -1.075 1.00 0.00 C ATOM 644 CG LEU A 43 -0.919 1.937 -1.450 1.00 0.00 C ATOM 645 CD1 LEU A 43 0.005 0.757 -1.236 1.00 0.00 C ATOM 646 CD2 LEU A 43 -2.113 1.772 -0.576 1.00 0.00 C ATOM 0 H LEU A 43 -0.096 4.483 -3.538 1.00 0.00 H new ATOM 0 HA LEU A 43 -1.946 4.381 -1.418 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.767 3.149 -1.469 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.169 3.206 0.012 1.00 0.00 H new ATOM 0 HG LEU A 43 -1.203 1.978 -2.502 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.507 -0.162 -1.519 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.898 0.878 -1.849 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.291 0.704 -0.185 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -2.630 0.848 -0.836 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -1.798 1.730 0.467 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.787 2.617 -0.717 1.00 0.00 H new ATOM 658 N CYS A 44 1.035 5.681 -0.995 1.00 0.00 N ATOM 659 CA CYS A 44 1.823 6.501 -0.058 1.00 0.00 C ATOM 660 C CYS A 44 1.241 7.880 0.307 1.00 0.00 C ATOM 661 O CYS A 44 1.518 8.403 1.383 1.00 0.00 O ATOM 662 CB CYS A 44 3.337 6.445 -0.246 1.00 0.00 C ATOM 663 SG CYS A 44 4.232 5.835 1.232 1.00 0.00 S ATOM 0 H CYS A 44 1.523 5.376 -1.837 1.00 0.00 H new ATOM 0 HA CYS A 44 1.681 5.960 0.878 1.00 0.00 H new ATOM 0 HB2 CYS A 44 3.567 5.799 -1.093 1.00 0.00 H new ATOM 0 HB3 CYS A 44 3.702 7.441 -0.497 1.00 0.00 H new ATOM 668 N MET A 45 0.385 8.418 -0.540 1.00 0.00 N ATOM 669 CA MET A 45 -0.402 9.583 -0.152 1.00 0.00 C ATOM 670 C MET A 45 -1.398 9.110 0.864 1.00 0.00 C ATOM 671 O MET A 45 -1.396 9.538 2.024 1.00 0.00 O ATOM 672 CB MET A 45 -1.155 10.153 -1.336 1.00 0.00 C ATOM 673 CG MET A 45 -0.278 10.782 -2.339 1.00 0.00 C ATOM 674 SD MET A 45 0.501 12.289 -1.759 1.00 0.00 S ATOM 675 CE MET A 45 1.385 12.774 -3.233 1.00 0.00 C ATOM 0 H MET A 45 0.215 8.078 -1.486 1.00 0.00 H new ATOM 0 HA MET A 45 0.254 10.361 0.238 1.00 0.00 H new ATOM 0 HB2 MET A 45 -1.726 9.356 -1.812 1.00 0.00 H new ATOM 0 HB3 MET A 45 -1.874 10.890 -0.979 1.00 0.00 H new ATOM 0 HG2 MET A 45 0.495 10.071 -2.631 1.00 0.00 H new ATOM 0 HG3 MET A 45 -0.861 11.004 -3.233 1.00 0.00 H new ATOM 0 HE1 MET A 45 1.689 13.817 -3.148 1.00 0.00 H new ATOM 0 HE2 MET A 45 2.269 12.147 -3.350 1.00 0.00 H new ATOM 0 HE3 MET A 45 0.738 12.654 -4.102 1.00 0.00 H new ATOM 685 N LYS A 46 -2.209 8.150 0.418 1.00 0.00 N ATOM 686 CA LYS A 46 -3.210 7.491 1.205 1.00 0.00 C ATOM 687 C LYS A 46 -2.659 6.982 2.514 1.00 0.00 C ATOM 688 O LYS A 46 -3.266 7.177 3.559 1.00 0.00 O ATOM 689 CB LYS A 46 -3.693 6.267 0.462 1.00 0.00 C ATOM 690 CG LYS A 46 -5.169 6.124 0.376 1.00 0.00 C ATOM 691 CD LYS A 46 -5.813 7.162 -0.532 1.00 0.00 C ATOM 692 CE LYS A 46 -7.323 6.971 -0.588 1.00 0.00 C ATOM 693 NZ LYS A 46 -7.972 7.903 -1.528 1.00 0.00 N ATOM 0 H LYS A 46 -2.172 7.808 -0.542 1.00 0.00 H new ATOM 0 HA LYS A 46 -3.999 8.220 1.388 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -3.286 6.291 -0.549 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.285 5.381 0.949 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.412 5.127 0.009 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -5.596 6.208 1.375 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -5.582 8.163 -0.168 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -5.395 7.083 -1.535 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -7.546 5.946 -0.884 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -7.742 7.113 0.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -8.998 7.734 -1.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -7.783 8.882 -1.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -7.593 7.751 -2.485 1.00 0.00 H new ATOM 707 N ILE A 47 -1.543 6.328 2.456 1.00 0.00 N ATOM 708 CA ILE A 47 -1.101 5.617 3.544 1.00 0.00 C ATOM 709 C ILE A 47 -0.567 6.524 4.644 1.00 0.00 C ATOM 710 O ILE A 47 -0.650 6.207 5.833 1.00 0.00 O ATOM 711 CB ILE A 47 -0.118 4.464 3.211 1.00 0.00 C ATOM 712 CG1 ILE A 47 -0.207 3.443 4.312 1.00 0.00 C ATOM 713 CG2 ILE A 47 1.317 4.977 3.123 1.00 0.00 C ATOM 714 CD1 ILE A 47 0.664 2.222 4.130 1.00 0.00 C ATOM 0 H ILE A 47 -0.934 6.291 1.639 1.00 0.00 H new ATOM 0 HA ILE A 47 -1.992 5.119 3.927 1.00 0.00 H new ATOM 0 HB ILE A 47 -0.386 4.030 2.248 1.00 0.00 H new ATOM 0 HG12 ILE A 47 0.060 3.923 5.253 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.244 3.119 4.403 1.00 0.00 H new ATOM 0 HG21 ILE A 47 1.986 4.149 2.889 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.386 5.732 2.340 1.00 0.00 H new ATOM 0 HG23 ILE A 47 1.605 5.417 4.078 1.00 0.00 H new ATOM 0 HD11 ILE A 47 0.527 1.548 4.976 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.385 1.710 3.209 1.00 0.00 H new ATOM 0 HD13 ILE A 47 1.709 2.526 4.073 1.00 0.00 H new ATOM 726 N ARG A 48 0.018 7.635 4.220 1.00 0.00 N ATOM 727 CA ARG A 48 0.580 8.572 5.133 1.00 0.00 C ATOM 728 C ARG A 48 -0.539 9.210 5.909 1.00 0.00 C ATOM 729 O ARG A 48 -0.441 9.368 7.131 1.00 0.00 O ATOM 730 CB ARG A 48 1.360 9.622 4.340 1.00 0.00 C ATOM 731 CG ARG A 48 2.104 10.648 5.165 1.00 0.00 C ATOM 732 CD ARG A 48 3.091 9.993 6.106 1.00 0.00 C ATOM 733 NE ARG A 48 4.000 10.976 6.680 1.00 0.00 N ATOM 734 CZ ARG A 48 4.646 10.857 7.832 1.00 0.00 C ATOM 735 NH1 ARG A 48 4.455 9.793 8.607 1.00 0.00 N ATOM 736 NH2 ARG A 48 5.484 11.809 8.205 1.00 0.00 N ATOM 0 H ARG A 48 0.107 7.895 3.238 1.00 0.00 H new ATOM 0 HA ARG A 48 1.261 8.082 5.829 1.00 0.00 H new ATOM 0 HB2 ARG A 48 2.077 9.108 3.700 1.00 0.00 H new ATOM 0 HB3 ARG A 48 0.665 10.145 3.684 1.00 0.00 H new ATOM 0 HG2 ARG A 48 2.632 11.335 4.503 1.00 0.00 H new ATOM 0 HG3 ARG A 48 1.392 11.241 5.738 1.00 0.00 H new ATOM 0 HD2 ARG A 48 2.553 9.481 6.904 1.00 0.00 H new ATOM 0 HD3 ARG A 48 3.662 9.235 5.569 1.00 0.00 H new ATOM 0 HE ARG A 48 4.153 11.833 6.148 1.00 0.00 H new ATOM 0 HH11 ARG A 48 3.807 9.060 8.317 1.00 0.00 H new ATOM 0 HH12 ARG A 48 4.956 9.710 9.491 1.00 0.00 H new ATOM 0 HH21 ARG A 48 5.628 12.624 7.609 1.00 0.00 H new ATOM 0 HH22 ARG A 48 5.987 11.729 9.089 1.00 0.00 H new ATOM 750 N GLU A 49 -1.633 9.497 5.191 1.00 0.00 N ATOM 751 CA GLU A 49 -2.848 10.090 5.780 1.00 0.00 C ATOM 752 C GLU A 49 -3.841 10.461 4.707 1.00 0.00 C ATOM 753 O GLU A 49 -4.785 11.218 4.965 1.00 0.00 O ATOM 754 CB GLU A 49 -2.510 11.346 6.575 1.00 0.00 C ATOM 755 CG GLU A 49 -1.796 12.417 5.732 1.00 0.00 C ATOM 756 CD GLU A 49 -1.387 13.626 6.520 1.00 0.00 C ATOM 757 OE1 GLU A 49 -2.260 14.300 7.088 1.00 0.00 O ATOM 758 OE2 GLU A 49 -0.180 13.958 6.552 1.00 0.00 O ATOM 0 H GLU A 49 -1.704 9.326 4.188 1.00 0.00 H new ATOM 0 HA GLU A 49 -3.283 9.340 6.441 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -3.428 11.767 6.986 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -1.877 11.075 7.420 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -0.911 11.976 5.273 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -2.454 12.728 4.921 1.00 0.00 H new ATOM 765 N GLY A 50 -3.674 9.916 3.538 1.00 0.00 N ATOM 766 CA GLY A 50 -4.606 10.212 2.497 1.00 0.00 C ATOM 767 C GLY A 50 -5.854 9.456 2.780 1.00 0.00 C ATOM 768 O GLY A 50 -6.937 9.830 2.339 1.00 0.00 O ATOM 0 H GLY A 50 -2.918 9.279 3.287 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -4.808 11.282 2.457 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -4.199 9.928 1.527 1.00 0.00 H new ATOM 772 N GLY A 51 -5.700 8.347 3.504 1.00 0.00 N ATOM 773 CA GLY A 51 -6.849 7.695 3.989 1.00 0.00 C ATOM 774 C GLY A 51 -6.728 7.328 5.449 1.00 0.00 C ATOM 775 O GLY A 51 -7.383 7.904 6.313 1.00 0.00 O ATOM 0 H GLY A 51 -4.808 7.916 3.746 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -7.716 8.341 3.850 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -7.026 6.793 3.404 1.00 0.00 H new ATOM 779 N HIS A 52 -5.882 6.387 5.696 1.00 0.00 N ATOM 780 CA HIS A 52 -5.779 5.710 6.941 1.00 0.00 C ATOM 781 C HIS A 52 -4.381 5.189 6.895 1.00 0.00 C ATOM 782 O HIS A 52 -3.665 5.487 5.938 1.00 0.00 O ATOM 783 CB HIS A 52 -6.814 4.533 6.932 1.00 0.00 C ATOM 784 CG HIS A 52 -7.096 3.847 8.267 1.00 0.00 C ATOM 785 ND1 HIS A 52 -8.179 4.162 9.056 1.00 0.00 N ATOM 786 CD2 HIS A 52 -6.461 2.831 8.912 1.00 0.00 C ATOM 787 CE1 HIS A 52 -8.193 3.379 10.119 1.00 0.00 C ATOM 788 NE2 HIS A 52 -7.164 2.570 10.051 1.00 0.00 N ATOM 0 H HIS A 52 -5.213 6.054 5.002 1.00 0.00 H new ATOM 0 HA HIS A 52 -5.977 6.315 7.826 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -7.757 4.915 6.541 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -6.461 3.777 6.231 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -5.566 2.325 8.583 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -8.928 3.401 10.910 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -6.926 1.858 10.741 1.00 0.00 H new ATOM 797 N ASN A 53 -3.991 4.422 7.828 1.00 0.00 N ATOM 798 CA ASN A 53 -2.820 3.618 7.640 1.00 0.00 C ATOM 799 C ASN A 53 -3.272 2.428 6.780 1.00 0.00 C ATOM 800 O ASN A 53 -3.845 1.464 7.299 1.00 0.00 O ATOM 801 CB ASN A 53 -2.239 3.130 8.980 1.00 0.00 C ATOM 802 CG ASN A 53 -1.005 2.177 8.847 1.00 0.00 C ATOM 803 OD1 ASN A 53 -0.809 1.315 9.704 1.00 0.00 O ATOM 804 ND2 ASN A 53 -0.164 2.301 7.797 1.00 0.00 N ATOM 0 H ASN A 53 -4.451 4.321 8.733 1.00 0.00 H new ATOM 0 HA ASN A 53 -2.026 4.192 7.162 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -1.949 3.998 9.573 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -3.023 2.613 9.534 1.00 0.00 H new ATOM 0 HD21 ASN A 53 0.639 1.678 7.711 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -0.332 3.017 7.091 1.00 0.00 H new ATOM 811 N ILE A 54 -3.166 2.595 5.466 1.00 0.00 N ATOM 812 CA ILE A 54 -3.555 1.569 4.498 1.00 0.00 C ATOM 813 C ILE A 54 -2.946 0.231 4.766 1.00 0.00 C ATOM 814 O ILE A 54 -1.772 0.110 5.087 1.00 0.00 O ATOM 815 CB ILE A 54 -3.315 1.971 2.990 1.00 0.00 C ATOM 816 CG1 ILE A 54 -4.434 2.873 2.431 1.00 0.00 C ATOM 817 CG2 ILE A 54 -3.264 0.724 2.143 1.00 0.00 C ATOM 818 CD1 ILE A 54 -4.785 4.088 3.250 1.00 0.00 C ATOM 0 H ILE A 54 -2.807 3.448 5.038 1.00 0.00 H new ATOM 0 HA ILE A 54 -4.632 1.490 4.647 1.00 0.00 H new ATOM 0 HB ILE A 54 -2.376 2.523 2.956 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -4.140 3.205 1.435 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -5.333 2.269 2.313 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -3.098 0.998 1.101 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -2.449 0.086 2.484 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -4.208 0.186 2.231 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -5.583 4.642 2.756 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -5.119 3.776 4.239 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -3.907 4.727 3.348 1.00 0.00 H new ATOM 830 N LYS A 55 -3.764 -0.758 4.630 1.00 0.00 N ATOM 831 CA LYS A 55 -3.356 -2.073 4.638 1.00 0.00 C ATOM 832 C LYS A 55 -3.832 -2.559 3.318 1.00 0.00 C ATOM 833 O LYS A 55 -4.908 -2.141 2.862 1.00 0.00 O ATOM 834 CB LYS A 55 -3.929 -2.902 5.831 1.00 0.00 C ATOM 835 CG LYS A 55 -5.453 -3.040 5.941 1.00 0.00 C ATOM 836 CD LYS A 55 -6.168 -1.731 6.276 1.00 0.00 C ATOM 837 CE LYS A 55 -7.678 -1.924 6.412 1.00 0.00 C ATOM 838 NZ LYS A 55 -8.042 -2.899 7.466 1.00 0.00 N ATOM 0 H LYS A 55 -4.770 -0.640 4.507 1.00 0.00 H new ATOM 0 HA LYS A 55 -2.281 -2.179 4.781 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -3.505 -3.905 5.776 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -3.566 -2.453 6.756 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -5.843 -3.425 4.999 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -5.687 -3.778 6.708 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -5.769 -1.327 7.206 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -5.965 -0.997 5.496 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -8.143 -0.964 6.636 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -8.084 -2.260 5.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -9.060 -2.830 7.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -7.818 -3.861 7.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -7.504 -2.692 8.332 1.00 0.00 H new ATOM 852 N ILE A 56 -3.053 -3.288 2.641 1.00 0.00 N ATOM 853 CA ILE A 56 -3.486 -3.766 1.405 1.00 0.00 C ATOM 854 C ILE A 56 -4.189 -5.076 1.664 1.00 0.00 C ATOM 855 O ILE A 56 -3.756 -5.853 2.529 1.00 0.00 O ATOM 856 CB ILE A 56 -2.350 -3.972 0.414 1.00 0.00 C ATOM 857 CG1 ILE A 56 -1.268 -4.888 0.957 1.00 0.00 C ATOM 858 CG2 ILE A 56 -1.800 -2.639 -0.053 1.00 0.00 C ATOM 859 CD1 ILE A 56 -0.094 -5.030 0.040 1.00 0.00 C ATOM 0 H ILE A 56 -2.113 -3.567 2.920 1.00 0.00 H new ATOM 0 HA ILE A 56 -4.147 -3.028 0.950 1.00 0.00 H new ATOM 0 HB ILE A 56 -2.759 -4.483 -0.457 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -0.925 -4.503 1.917 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -1.696 -5.873 1.143 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -0.989 -2.808 -0.761 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -2.592 -2.068 -0.538 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -1.423 -2.080 0.804 1.00 0.00 H new ATOM 0 HD11 ILE A 56 0.641 -5.698 0.490 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -0.425 -5.443 -0.913 1.00 0.00 H new ATOM 0 HD13 ILE A 56 0.358 -4.052 -0.126 1.00 0.00 H new ATOM 871 N ILE A 57 -5.247 -5.332 0.974 1.00 0.00 N ATOM 872 CA ILE A 57 -6.006 -6.531 1.239 1.00 0.00 C ATOM 873 C ILE A 57 -5.293 -7.710 0.659 1.00 0.00 C ATOM 874 O ILE A 57 -5.263 -8.799 1.204 1.00 0.00 O ATOM 875 CB ILE A 57 -7.466 -6.428 0.726 1.00 0.00 C ATOM 876 CG1 ILE A 57 -8.317 -7.564 1.220 1.00 0.00 C ATOM 877 CG2 ILE A 57 -7.557 -6.299 -0.784 1.00 0.00 C ATOM 878 CD1 ILE A 57 -9.771 -7.494 0.782 1.00 0.00 C ATOM 0 H ILE A 57 -5.613 -4.742 0.227 1.00 0.00 H new ATOM 0 HA ILE A 57 -6.079 -6.661 2.319 1.00 0.00 H new ATOM 0 HB ILE A 57 -7.861 -5.503 1.146 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -7.889 -8.503 0.868 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -8.279 -7.584 2.309 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -8.604 -6.231 -1.081 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -7.030 -5.401 -1.105 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -7.103 -7.173 -1.252 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -10.313 -8.351 1.182 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -10.220 -6.574 1.156 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -9.824 -7.507 -0.307 1.00 0.00 H new ATOM 890 N ARG A 58 -4.706 -7.448 -0.414 1.00 0.00 N ATOM 891 CA ARG A 58 -3.925 -8.339 -1.090 1.00 0.00 C ATOM 892 C ARG A 58 -2.621 -7.753 -1.443 1.00 0.00 C ATOM 893 O ARG A 58 -2.518 -6.586 -1.842 1.00 0.00 O ATOM 894 CB ARG A 58 -4.620 -9.102 -2.204 1.00 0.00 C ATOM 895 CG ARG A 58 -5.321 -10.348 -1.743 1.00 0.00 C ATOM 896 CD ARG A 58 -4.292 -11.320 -1.239 1.00 0.00 C ATOM 897 NE ARG A 58 -3.363 -11.719 -2.301 1.00 0.00 N ATOM 898 CZ ARG A 58 -2.107 -12.165 -2.119 1.00 0.00 C ATOM 899 NH1 ARG A 58 -1.644 -12.400 -0.894 1.00 0.00 N ATOM 900 NH2 ARG A 58 -1.341 -12.385 -3.173 1.00 0.00 N ATOM 0 H ARG A 58 -4.768 -6.538 -0.870 1.00 0.00 H new ATOM 0 HA ARG A 58 -3.712 -9.145 -0.388 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -5.346 -8.445 -2.683 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -3.884 -9.370 -2.962 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -6.035 -10.110 -0.954 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -5.887 -10.789 -2.563 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -3.735 -10.869 -0.418 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -4.790 -12.203 -0.839 1.00 0.00 H new ATOM 0 HE ARG A 58 -3.699 -11.653 -3.262 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -2.243 -12.242 -0.083 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -0.690 -12.738 -0.765 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -1.704 -12.217 -4.111 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -0.387 -12.723 -3.048 1.00 0.00 H new ATOM 914 N ASN A 59 -1.632 -8.546 -1.247 1.00 0.00 N ATOM 915 CA ASN A 59 -0.281 -8.144 -1.367 1.00 0.00 C ATOM 916 C ASN A 59 0.169 -8.398 -2.778 1.00 0.00 C ATOM 917 O ASN A 59 0.818 -9.395 -3.061 1.00 0.00 O ATOM 918 CB ASN A 59 0.578 -8.969 -0.423 1.00 0.00 C ATOM 919 CG ASN A 59 0.052 -9.061 1.018 1.00 0.00 C ATOM 920 OD1 ASN A 59 0.283 -10.041 1.708 1.00 0.00 O ATOM 921 ND2 ASN A 59 -0.685 -8.070 1.472 1.00 0.00 N ATOM 0 H ASN A 59 -1.746 -9.526 -0.990 1.00 0.00 H new ATOM 0 HA ASN A 59 -0.185 -7.087 -1.120 1.00 0.00 H new ATOM 0 HB2 ASN A 59 0.669 -9.978 -0.826 1.00 0.00 H new ATOM 0 HB3 ASN A 59 1.581 -8.543 -0.402 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -1.073 -8.113 2.414 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -0.868 -7.259 0.882 1.00 0.00 H new ATOM 928 N GLY A 60 -0.263 -7.571 -3.663 1.00 0.00 N ATOM 929 CA GLY A 60 0.054 -7.753 -5.041 1.00 0.00 C ATOM 930 C GLY A 60 -1.147 -8.310 -5.740 1.00 0.00 C ATOM 931 O GLY A 60 -2.210 -7.710 -5.652 1.00 0.00 O ATOM 0 H GLY A 60 -0.841 -6.756 -3.459 1.00 0.00 H new ATOM 0 HA2 GLY A 60 0.346 -6.804 -5.490 1.00 0.00 H new ATOM 0 HA3 GLY A 60 0.901 -8.430 -5.148 1.00 0.00 H new ATOM 935 N PRO A 61 -1.037 -9.468 -6.402 1.00 0.00 N ATOM 936 CA PRO A 61 -2.175 -10.105 -7.065 1.00 0.00 C ATOM 937 C PRO A 61 -3.286 -10.425 -6.063 1.00 0.00 C ATOM 938 O PRO A 61 -3.035 -11.075 -5.038 1.00 0.00 O ATOM 939 CB PRO A 61 -1.581 -11.405 -7.630 1.00 0.00 C ATOM 940 CG PRO A 61 -0.121 -11.147 -7.720 1.00 0.00 C ATOM 941 CD PRO A 61 0.201 -10.253 -6.564 1.00 0.00 C ATOM 0 HA PRO A 61 -2.625 -9.468 -7.826 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -1.794 -12.253 -6.979 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -2.002 -11.640 -8.607 1.00 0.00 H new ATOM 0 HG2 PRO A 61 0.445 -12.077 -7.666 1.00 0.00 H new ATOM 0 HG3 PRO A 61 0.136 -10.672 -8.667 1.00 0.00 H new ATOM 0 HD2 PRO A 61 0.439 -10.823 -5.666 1.00 0.00 H new ATOM 0 HD3 PRO A 61 1.060 -9.615 -6.773 1.00 0.00 H new ATOM 949 N CYS A 62 -4.482 -9.933 -6.331 1.00 0.00 N ATOM 950 CA CYS A 62 -5.619 -10.164 -5.463 1.00 0.00 C ATOM 951 C CYS A 62 -5.931 -11.663 -5.423 1.00 0.00 C ATOM 952 O CYS A 62 -5.711 -12.303 -4.369 1.00 0.00 O ATOM 953 CB CYS A 62 -6.867 -9.343 -5.911 1.00 0.00 C ATOM 954 SG CYS A 62 -6.711 -7.497 -5.862 1.00 0.00 S ATOM 955 OXT CYS A 62 -6.391 -12.215 -6.463 1.00 0.00 O ATOM 0 H CYS A 62 -4.691 -9.365 -7.152 1.00 0.00 H new ATOM 0 HA CYS A 62 -5.363 -9.823 -4.460 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -7.119 -9.636 -6.930 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.708 -9.630 -5.280 1.00 0.00 H new TER 960 CYS A 62