USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 476 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 31 CYS SG : rot 81:sc= 0.0469 USER MOD Set 1.2: A 34 CYS SG : rot -56:sc= -0.655 USER MOD Set 1.3: A 54 HIS : no HD1:sc= 0.0839 K(o=-5.4,f=-6.8) USER MOD Set 1.4: A 58 MET CE :methyl 161:sc= -0.0122 (180deg=-0.502) USER MOD Set 1.5: A 59 HIS :FLIP no HD1:sc= -4.83 F(o=-7!,f=-5.4) USER MOD Set 2.1: A 15 HIS : no HE2:sc= -5.29! C(o=-5.2!,f=-12!) USER MOD Set 2.2: A 30 THR OG1 : rot 180:sc= 0.0323 USER MOD Set 2.3: A 37 GLN : amide:sc= 0.0314 X(o=-5.2,f=-5) USER MOD Set 3.1: A 13 TYR OH : rot 147:sc= 0.0883 USER MOD Set 3.2: A 68 HIS : no HE2:sc= -0.0696 X(o=0.019,f=-0.057) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 23 HIS : no HD1:sc= -0.362 X(o=-0.36,f=0.044) USER MOD Single : A 24 HIS :FLIP no HE2:sc= -0.699 F(o=-1.6,f=-0.7) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.186 F(o=-1.8,f=-0.19) USER MOD Single : A 27 GLN : amide:sc= -1.06 K(o=-1.1,f=-4.8!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 105:sc= 1.09 USER MOD Single : A 45 ASN : amide:sc= -0.168 X(o=-0.17,f=0) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.0417 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 SER OG : rot 77:sc= 0.684 USER MOD Single : A 70 GLN : amide:sc= -0.188 K(o=-0.19,f=-2.2!) USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N SER A 8 7.942 -4.555 9.277 1.00 0.00 N ATOM 67 CA SER A 8 6.506 -4.310 9.212 1.00 0.00 C ATOM 68 C SER A 8 6.136 -3.041 9.974 1.00 0.00 C ATOM 69 O SER A 8 5.115 -2.992 10.659 1.00 0.00 O ATOM 70 CB SER A 8 5.737 -5.503 9.781 1.00 0.00 C ATOM 71 OG SER A 8 5.451 -6.455 8.771 1.00 0.00 O ATOM 0 HA SER A 8 6.232 -4.177 8.165 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.322 -5.972 10.572 1.00 0.00 H new ATOM 0 HB3 SER A 8 4.807 -5.158 10.233 1.00 0.00 H new ATOM 0 HG SER A 8 4.960 -7.208 9.161 1.00 0.00 H new ATOM 77 N GLU A 9 6.976 -2.018 9.851 1.00 0.00 N ATOM 78 CA GLU A 9 6.738 -0.749 10.529 1.00 0.00 C ATOM 79 C GLU A 9 5.830 0.151 9.697 1.00 0.00 C ATOM 80 O GLU A 9 5.043 0.927 10.238 1.00 0.00 O ATOM 81 CB GLU A 9 8.064 -0.038 10.807 1.00 0.00 C ATOM 82 CG GLU A 9 8.009 0.911 11.992 1.00 0.00 C ATOM 83 CD GLU A 9 7.336 0.294 13.203 1.00 0.00 C ATOM 84 OE1 GLU A 9 7.620 -0.883 13.505 1.00 0.00 O ATOM 85 OE2 GLU A 9 6.525 0.990 13.849 1.00 0.00 O ATOM 0 H GLU A 9 7.827 -2.043 9.289 1.00 0.00 H new ATOM 0 HA GLU A 9 6.241 -0.960 11.476 1.00 0.00 H new ATOM 0 HB2 GLU A 9 8.837 -0.786 10.987 1.00 0.00 H new ATOM 0 HB3 GLU A 9 8.361 0.520 9.919 1.00 0.00 H new ATOM 0 HG2 GLU A 9 9.022 1.213 12.258 1.00 0.00 H new ATOM 0 HG3 GLU A 9 7.472 1.815 11.704 1.00 0.00 H new ATOM 92 N ALA A 10 5.947 0.042 8.377 1.00 0.00 N ATOM 93 CA ALA A 10 5.137 0.845 7.470 1.00 0.00 C ATOM 94 C ALA A 10 3.656 0.734 7.813 1.00 0.00 C ATOM 95 O ALA A 10 2.871 1.635 7.515 1.00 0.00 O ATOM 96 CB ALA A 10 5.380 0.419 6.029 1.00 0.00 C ATOM 0 H ALA A 10 6.595 -0.595 7.913 1.00 0.00 H new ATOM 0 HA ALA A 10 5.433 1.888 7.585 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.769 1.027 5.362 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.433 0.556 5.782 1.00 0.00 H new ATOM 0 HB3 ALA A 10 5.113 -0.631 5.910 1.00 0.00 H new ATOM 102 N TRP A 11 3.280 -0.374 8.440 1.00 0.00 N ATOM 103 CA TRP A 11 1.891 -0.602 8.823 1.00 0.00 C ATOM 104 C TRP A 11 1.346 0.577 9.622 1.00 0.00 C ATOM 105 O TRP A 11 0.147 0.851 9.600 1.00 0.00 O ATOM 106 CB TRP A 11 1.771 -1.888 9.643 1.00 0.00 C ATOM 107 CG TRP A 11 1.564 -3.111 8.802 1.00 0.00 C ATOM 108 CD1 TRP A 11 2.425 -4.162 8.659 1.00 0.00 C ATOM 109 CD2 TRP A 11 0.424 -3.409 7.988 1.00 0.00 C ATOM 110 NE1 TRP A 11 1.889 -5.095 7.804 1.00 0.00 N ATOM 111 CE2 TRP A 11 0.662 -4.657 7.380 1.00 0.00 C ATOM 112 CE3 TRP A 11 -0.774 -2.744 7.716 1.00 0.00 C ATOM 113 CZ2 TRP A 11 -0.255 -5.250 6.516 1.00 0.00 C ATOM 114 CZ3 TRP A 11 -1.683 -3.334 6.858 1.00 0.00 C ATOM 115 CH2 TRP A 11 -1.420 -4.577 6.267 1.00 0.00 C ATOM 0 H TRP A 11 3.917 -1.129 8.694 1.00 0.00 H new ATOM 0 HA TRP A 11 1.301 -0.704 7.912 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.674 -2.015 10.240 1.00 0.00 H new ATOM 0 HB3 TRP A 11 0.939 -1.790 10.340 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.385 -4.247 9.146 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.333 -5.971 7.530 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.986 -1.786 8.168 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -0.054 -6.207 6.059 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -2.612 -2.828 6.639 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -2.151 -5.012 5.602 1.00 0.00 H new ATOM 126 N GLU A 12 2.235 1.272 10.325 1.00 0.00 N ATOM 127 CA GLU A 12 1.841 2.422 11.130 1.00 0.00 C ATOM 128 C GLU A 12 1.129 3.466 10.276 1.00 0.00 C ATOM 129 O GLU A 12 0.367 4.288 10.787 1.00 0.00 O ATOM 130 CB GLU A 12 3.066 3.046 11.802 1.00 0.00 C ATOM 131 CG GLU A 12 3.766 2.114 12.777 1.00 0.00 C ATOM 132 CD GLU A 12 2.944 1.848 14.023 1.00 0.00 C ATOM 133 OE1 GLU A 12 2.044 2.660 14.324 1.00 0.00 O ATOM 134 OE2 GLU A 12 3.200 0.828 14.697 1.00 0.00 O ATOM 0 H GLU A 12 3.232 1.059 10.353 1.00 0.00 H new ATOM 0 HA GLU A 12 1.151 2.075 11.899 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.775 3.353 11.033 1.00 0.00 H new ATOM 0 HB3 GLU A 12 2.760 3.948 12.331 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.981 1.168 12.279 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.724 2.548 13.064 1.00 0.00 H new ATOM 141 N TYR A 13 1.382 3.428 8.972 1.00 0.00 N ATOM 142 CA TYR A 13 0.768 4.372 8.047 1.00 0.00 C ATOM 143 C TYR A 13 -0.394 3.726 7.299 1.00 0.00 C ATOM 144 O TYR A 13 -0.846 4.232 6.273 1.00 0.00 O ATOM 145 CB TYR A 13 1.806 4.889 7.049 1.00 0.00 C ATOM 146 CG TYR A 13 3.074 5.393 7.700 1.00 0.00 C ATOM 147 CD1 TYR A 13 3.197 6.721 8.090 1.00 0.00 C ATOM 148 CD2 TYR A 13 4.149 4.542 7.925 1.00 0.00 C ATOM 149 CE1 TYR A 13 4.354 7.186 8.685 1.00 0.00 C ATOM 150 CE2 TYR A 13 5.309 4.998 8.520 1.00 0.00 C ATOM 151 CZ TYR A 13 5.407 6.321 8.899 1.00 0.00 C ATOM 152 OH TYR A 13 6.561 6.780 9.491 1.00 0.00 O ATOM 0 H TYR A 13 2.008 2.753 8.532 1.00 0.00 H new ATOM 0 HA TYR A 13 0.382 5.210 8.627 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.058 4.089 6.353 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.364 5.694 6.462 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.374 7.401 7.925 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.076 3.506 7.629 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.434 8.222 8.981 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.135 4.323 8.688 1.00 0.00 H new ATOM 0 HH TYR A 13 6.958 6.065 10.031 1.00 0.00 H new ATOM 162 N PHE A 14 -0.874 2.602 7.823 1.00 0.00 N ATOM 163 CA PHE A 14 -1.983 1.884 7.207 1.00 0.00 C ATOM 164 C PHE A 14 -2.852 1.213 8.267 1.00 0.00 C ATOM 165 O PHE A 14 -2.400 0.952 9.382 1.00 0.00 O ATOM 166 CB PHE A 14 -1.457 0.836 6.225 1.00 0.00 C ATOM 167 CG PHE A 14 -0.696 1.424 5.071 1.00 0.00 C ATOM 168 CD1 PHE A 14 0.656 1.706 5.188 1.00 0.00 C ATOM 169 CD2 PHE A 14 -1.331 1.696 3.871 1.00 0.00 C ATOM 170 CE1 PHE A 14 1.360 2.247 4.129 1.00 0.00 C ATOM 171 CE2 PHE A 14 -0.633 2.237 2.808 1.00 0.00 C ATOM 172 CZ PHE A 14 0.714 2.513 2.938 1.00 0.00 C ATOM 0 H PHE A 14 -0.512 2.169 8.673 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.594 2.606 6.665 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -0.810 0.141 6.760 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.296 0.258 5.839 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.165 1.500 6.118 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.384 1.483 3.764 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.413 2.461 4.233 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.140 2.444 1.877 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.261 2.936 2.109 1.00 0.00 H new ATOM 182 N HIS A 15 -4.103 0.938 7.911 1.00 0.00 N ATOM 183 CA HIS A 15 -5.036 0.298 8.831 1.00 0.00 C ATOM 184 C HIS A 15 -5.962 -0.660 8.086 1.00 0.00 C ATOM 185 O HIS A 15 -6.633 -0.272 7.128 1.00 0.00 O ATOM 186 CB HIS A 15 -5.861 1.352 9.569 1.00 0.00 C ATOM 187 CG HIS A 15 -7.164 1.670 8.902 1.00 0.00 C ATOM 188 ND1 HIS A 15 -8.189 0.756 8.778 1.00 0.00 N ATOM 189 CD2 HIS A 15 -7.606 2.810 8.321 1.00 0.00 C ATOM 190 CE1 HIS A 15 -9.204 1.319 8.148 1.00 0.00 C ATOM 191 NE2 HIS A 15 -8.876 2.566 7.860 1.00 0.00 N ATOM 0 H HIS A 15 -4.494 1.148 6.993 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.458 -0.274 9.557 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -6.057 1.003 10.583 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.274 2.266 9.655 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -8.167 -0.205 9.120 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -7.061 3.739 8.236 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.143 0.841 7.909 1.00 0.00 H new ATOM 199 N LEU A 16 -5.993 -1.911 8.531 1.00 0.00 N ATOM 200 CA LEU A 16 -6.836 -2.924 7.907 1.00 0.00 C ATOM 201 C LEU A 16 -8.312 -2.563 8.041 1.00 0.00 C ATOM 202 O LEU A 16 -8.710 -1.874 8.980 1.00 0.00 O ATOM 203 CB LEU A 16 -6.575 -4.293 8.538 1.00 0.00 C ATOM 204 CG LEU A 16 -5.148 -4.829 8.411 1.00 0.00 C ATOM 205 CD1 LEU A 16 -4.959 -6.056 9.289 1.00 0.00 C ATOM 206 CD2 LEU A 16 -4.828 -5.155 6.960 1.00 0.00 C ATOM 0 H LEU A 16 -5.444 -2.248 9.322 1.00 0.00 H new ATOM 0 HA LEU A 16 -6.586 -2.966 6.847 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.828 -4.237 9.597 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.255 -5.015 8.086 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.458 -4.056 8.749 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.938 -6.424 9.186 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.146 -5.791 10.330 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.658 -6.834 8.982 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.809 -5.535 6.889 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.523 -5.911 6.595 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.922 -4.253 6.355 1.00 0.00 H new ATOM 218 N ALA A 17 -9.120 -3.035 7.097 1.00 0.00 N ATOM 219 CA ALA A 17 -10.552 -2.766 7.112 1.00 0.00 C ATOM 220 C ALA A 17 -11.310 -3.864 7.851 1.00 0.00 C ATOM 221 O ALA A 17 -10.918 -5.031 7.848 1.00 0.00 O ATOM 222 CB ALA A 17 -11.078 -2.623 5.691 1.00 0.00 C ATOM 0 H ALA A 17 -8.806 -3.606 6.312 1.00 0.00 H new ATOM 0 HA ALA A 17 -10.714 -1.828 7.644 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -12.149 -2.422 5.718 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -10.567 -1.798 5.195 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -10.896 -3.546 5.141 1.00 0.00 H new ATOM 228 N PRO A 18 -12.420 -3.485 8.500 1.00 0.00 N ATOM 229 CA PRO A 18 -13.256 -4.423 9.255 1.00 0.00 C ATOM 230 C PRO A 18 -14.001 -5.396 8.347 1.00 0.00 C ATOM 231 O PRO A 18 -14.207 -5.123 7.165 1.00 0.00 O ATOM 232 CB PRO A 18 -14.244 -3.510 9.985 1.00 0.00 C ATOM 233 CG PRO A 18 -14.314 -2.281 9.147 1.00 0.00 C ATOM 234 CD PRO A 18 -12.947 -2.110 8.546 1.00 0.00 C ATOM 0 HA PRO A 18 -12.664 -5.052 9.920 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -15.222 -3.981 10.080 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -13.901 -3.282 10.994 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -15.072 -2.381 8.370 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -14.587 -1.414 9.748 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -12.998 -1.666 7.552 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -12.319 -1.459 9.154 1.00 0.00 H new ATOM 242 N ALA A 19 -14.402 -6.532 8.908 1.00 0.00 N ATOM 243 CA ALA A 19 -15.127 -7.544 8.149 1.00 0.00 C ATOM 244 C ALA A 19 -15.843 -8.518 9.078 1.00 0.00 C ATOM 245 O ALA A 19 -15.212 -9.189 9.896 1.00 0.00 O ATOM 246 CB ALA A 19 -14.176 -8.293 7.227 1.00 0.00 C ATOM 0 H ALA A 19 -14.237 -6.775 9.885 1.00 0.00 H new ATOM 0 HA ALA A 19 -15.880 -7.039 7.544 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -14.730 -9.046 6.666 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -13.714 -7.591 6.533 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -13.402 -8.780 7.820 1.00 0.00 H new ATOM 252 N ARG A 20 -17.163 -8.592 8.947 1.00 0.00 N ATOM 253 CA ARG A 20 -17.965 -9.483 9.777 1.00 0.00 C ATOM 254 C ARG A 20 -18.157 -10.834 9.094 1.00 0.00 C ATOM 255 O ARG A 20 -17.969 -11.883 9.709 1.00 0.00 O ATOM 256 CB ARG A 20 -19.326 -8.851 10.073 1.00 0.00 C ATOM 257 CG ARG A 20 -19.334 -7.976 11.316 1.00 0.00 C ATOM 258 CD ARG A 20 -20.698 -7.976 11.989 1.00 0.00 C ATOM 259 NE ARG A 20 -20.621 -7.540 13.380 1.00 0.00 N ATOM 260 CZ ARG A 20 -20.660 -6.265 13.755 1.00 0.00 C ATOM 261 NH1 ARG A 20 -20.774 -5.307 12.845 1.00 0.00 N ATOM 262 NH2 ARG A 20 -20.585 -5.948 15.041 1.00 0.00 N ATOM 0 H ARG A 20 -17.700 -8.046 8.274 1.00 0.00 H new ATOM 0 HA ARG A 20 -17.434 -9.641 10.716 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -19.633 -8.252 9.216 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -20.066 -9.642 10.191 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -18.581 -8.333 12.018 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -19.060 -6.956 11.046 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -21.373 -7.320 11.440 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -21.123 -8.979 11.946 1.00 0.00 H new ATOM 0 HE ARG A 20 -20.532 -8.253 14.104 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -20.832 -5.548 11.856 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -20.804 -4.329 13.135 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -20.497 -6.683 15.743 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -20.615 -4.970 15.328 1.00 0.00 H new ATOM 276 N ALA A 21 -18.533 -10.800 7.820 1.00 0.00 N ATOM 277 CA ALA A 21 -18.750 -12.021 7.054 1.00 0.00 C ATOM 278 C ALA A 21 -18.369 -11.825 5.590 1.00 0.00 C ATOM 279 O ALA A 21 -18.465 -10.721 5.056 1.00 0.00 O ATOM 280 CB ALA A 21 -20.200 -12.466 7.170 1.00 0.00 C ATOM 0 H ALA A 21 -18.694 -9.940 7.296 1.00 0.00 H new ATOM 0 HA ALA A 21 -18.109 -12.800 7.468 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -20.348 -13.379 6.593 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -20.440 -12.655 8.216 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -20.853 -11.683 6.784 1.00 0.00 H new ATOM 286 N GLY A 22 -17.937 -12.905 4.946 1.00 0.00 N ATOM 287 CA GLY A 22 -17.547 -12.830 3.550 1.00 0.00 C ATOM 288 C GLY A 22 -16.066 -13.081 3.347 1.00 0.00 C ATOM 289 O GLY A 22 -15.678 -13.973 2.593 1.00 0.00 O ATOM 0 H GLY A 22 -17.850 -13.830 5.366 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -18.118 -13.560 2.977 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -17.803 -11.846 3.157 1.00 0.00 H new ATOM 293 N HIS A 23 -15.236 -12.290 4.020 1.00 0.00 N ATOM 294 CA HIS A 23 -13.789 -12.430 3.909 1.00 0.00 C ATOM 295 C HIS A 23 -13.093 -11.881 5.150 1.00 0.00 C ATOM 296 O HIS A 23 -13.651 -11.055 5.873 1.00 0.00 O ATOM 297 CB HIS A 23 -13.280 -11.706 2.662 1.00 0.00 C ATOM 298 CG HIS A 23 -13.908 -10.363 2.451 1.00 0.00 C ATOM 299 ND1 HIS A 23 -14.279 -9.892 1.209 1.00 0.00 N ATOM 300 CD2 HIS A 23 -14.232 -9.389 3.333 1.00 0.00 C ATOM 301 CE1 HIS A 23 -14.802 -8.686 1.336 1.00 0.00 C ATOM 302 NE2 HIS A 23 -14.786 -8.358 2.615 1.00 0.00 N ATOM 0 H HIS A 23 -15.541 -11.546 4.648 1.00 0.00 H new ATOM 0 HA HIS A 23 -13.557 -13.492 3.824 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -12.199 -11.585 2.738 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -13.470 -12.328 1.788 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -14.083 -9.417 4.402 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -15.179 -8.073 0.531 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -15.130 -7.481 3.006 1.00 0.00 H new ATOM 310 N HIS A 24 -11.871 -12.345 5.392 1.00 0.00 N ATOM 311 CA HIS A 24 -11.098 -11.900 6.547 1.00 0.00 C ATOM 312 C HIS A 24 -10.855 -10.395 6.490 1.00 0.00 C ATOM 313 O HIS A 24 -10.826 -9.786 5.421 1.00 0.00 O ATOM 314 CB HIS A 24 -9.763 -12.642 6.611 1.00 0.00 C ATOM 315 CG HIS A 24 -8.891 -12.409 5.416 1.00 0.00 C ATOM 316 ND1 HIS A 24 -9.148 -11.793 4.238 1.00 0.00 N flip ATOM 317 CD2 HIS A 24 -7.581 -12.834 5.346 1.00 0.00 C flip ATOM 318 CE1 HIS A 24 -8.000 -11.855 3.487 1.00 0.00 C flip ATOM 319 NE2 HIS A 24 -7.069 -12.488 4.179 1.00 0.00 N flip ATOM 0 H HIS A 24 -11.395 -13.029 4.804 1.00 0.00 H new ATOM 0 HA HIS A 24 -11.672 -12.124 7.446 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -9.227 -12.332 7.508 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -9.955 -13.711 6.708 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -10.030 -11.363 3.960 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -7.055 -13.367 6.125 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -7.878 -11.452 2.492 1.00 0.00 H new ATOM 327 N PRO A 25 -10.676 -9.779 7.668 1.00 0.00 N ATOM 328 CA PRO A 25 -10.433 -8.338 7.779 1.00 0.00 C ATOM 329 C PRO A 25 -9.058 -7.940 7.252 1.00 0.00 C ATOM 330 O PRO A 25 -8.669 -6.775 7.323 1.00 0.00 O ATOM 331 CB PRO A 25 -10.523 -8.078 9.285 1.00 0.00 C ATOM 332 CG PRO A 25 -10.181 -9.383 9.916 1.00 0.00 C ATOM 333 CD PRO A 25 -10.698 -10.443 8.983 1.00 0.00 C ATOM 0 HA PRO A 25 -11.143 -7.758 7.189 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -9.830 -7.295 9.594 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -11.522 -7.750 9.571 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -9.104 -9.478 10.056 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -10.640 -9.472 10.901 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -10.067 -11.332 8.995 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -11.704 -10.762 9.255 1.00 0.00 H new ATOM 341 N ASN A 26 -8.327 -8.916 6.722 1.00 0.00 N ATOM 342 CA ASN A 26 -6.996 -8.667 6.183 1.00 0.00 C ATOM 343 C ASN A 26 -7.033 -8.579 4.660 1.00 0.00 C ATOM 344 O ASN A 26 -6.072 -8.944 3.984 1.00 0.00 O ATOM 345 CB ASN A 26 -6.032 -9.773 6.617 1.00 0.00 C ATOM 346 CG ASN A 26 -4.579 -9.377 6.437 1.00 0.00 C ATOM 347 OD1 ASN A 26 -4.168 -8.310 7.113 1.00 0.00 O flip ATOM 348 ND2 ASN A 26 -3.835 -10.023 5.699 1.00 0.00 N flip ATOM 0 H ASN A 26 -8.635 -9.886 6.655 1.00 0.00 H new ATOM 0 HA ASN A 26 -6.645 -7.713 6.576 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -6.212 -10.018 7.664 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -6.234 -10.675 6.039 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.194 -10.836 5.199 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -2.860 -9.745 5.588 1.00 0.00 H new ATOM 355 N GLN A 27 -8.150 -8.091 4.128 1.00 0.00 N ATOM 356 CA GLN A 27 -8.312 -7.956 2.686 1.00 0.00 C ATOM 357 C GLN A 27 -7.377 -6.886 2.131 1.00 0.00 C ATOM 358 O GLN A 27 -6.410 -7.194 1.434 1.00 0.00 O ATOM 359 CB GLN A 27 -9.763 -7.609 2.345 1.00 0.00 C ATOM 360 CG GLN A 27 -10.122 -7.856 0.889 1.00 0.00 C ATOM 361 CD GLN A 27 -10.127 -9.329 0.531 1.00 0.00 C ATOM 362 OE1 GLN A 27 -9.624 -10.164 1.283 1.00 0.00 O ATOM 363 NE2 GLN A 27 -10.698 -9.656 -0.623 1.00 0.00 N ATOM 0 H GLN A 27 -8.955 -7.783 4.674 1.00 0.00 H new ATOM 0 HA GLN A 27 -8.056 -8.910 2.226 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -10.427 -8.197 2.979 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.942 -6.560 2.582 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.106 -7.433 0.684 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -9.411 -7.333 0.250 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -11.103 -8.931 -1.215 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -10.732 -10.632 -0.917 1.00 0.00 H new ATOM 372 N TYR A 28 -7.672 -5.630 2.444 1.00 0.00 N ATOM 373 CA TYR A 28 -6.860 -4.514 1.974 1.00 0.00 C ATOM 374 C TYR A 28 -6.398 -3.647 3.142 1.00 0.00 C ATOM 375 O TYR A 28 -6.904 -3.766 4.257 1.00 0.00 O ATOM 376 CB TYR A 28 -7.649 -3.666 0.975 1.00 0.00 C ATOM 377 CG TYR A 28 -7.474 -4.103 -0.461 1.00 0.00 C ATOM 378 CD1 TYR A 28 -7.598 -5.439 -0.822 1.00 0.00 C ATOM 379 CD2 TYR A 28 -7.185 -3.179 -1.459 1.00 0.00 C ATOM 380 CE1 TYR A 28 -7.438 -5.842 -2.133 1.00 0.00 C ATOM 381 CE2 TYR A 28 -7.025 -3.574 -2.773 1.00 0.00 C ATOM 382 CZ TYR A 28 -7.152 -4.906 -3.105 1.00 0.00 C ATOM 383 OH TYR A 28 -6.994 -5.304 -4.413 1.00 0.00 O ATOM 0 H TYR A 28 -8.468 -5.359 3.021 1.00 0.00 H new ATOM 0 HA TYR A 28 -5.980 -4.922 1.477 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -8.707 -3.708 1.232 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -7.339 -2.625 1.070 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -7.823 -6.175 -0.064 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -7.084 -2.135 -1.203 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -7.536 -6.885 -2.396 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -6.802 -2.843 -3.536 1.00 0.00 H new ATOM 0 HH TYR A 28 -6.798 -4.523 -4.971 1.00 0.00 H new ATOM 393 N ALA A 29 -5.432 -2.773 2.875 1.00 0.00 N ATOM 394 CA ALA A 29 -4.903 -1.884 3.901 1.00 0.00 C ATOM 395 C ALA A 29 -5.201 -0.425 3.571 1.00 0.00 C ATOM 396 O ALA A 29 -4.916 0.044 2.468 1.00 0.00 O ATOM 397 CB ALA A 29 -3.404 -2.095 4.061 1.00 0.00 C ATOM 0 H ALA A 29 -5.001 -2.662 1.957 1.00 0.00 H new ATOM 0 HA ALA A 29 -5.396 -2.124 4.843 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.022 -1.424 4.831 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.211 -3.128 4.351 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.904 -1.884 3.116 1.00 0.00 H new ATOM 403 N THR A 30 -5.777 0.289 4.532 1.00 0.00 N ATOM 404 CA THR A 30 -6.116 1.694 4.343 1.00 0.00 C ATOM 405 C THR A 30 -4.986 2.601 4.817 1.00 0.00 C ATOM 406 O THR A 30 -4.672 2.647 6.007 1.00 0.00 O ATOM 407 CB THR A 30 -7.408 2.067 5.094 1.00 0.00 C ATOM 408 OG1 THR A 30 -8.441 1.123 4.789 1.00 0.00 O ATOM 409 CG2 THR A 30 -7.867 3.468 4.718 1.00 0.00 C ATOM 0 H THR A 30 -6.019 -0.083 5.450 1.00 0.00 H new ATOM 0 HA THR A 30 -6.271 1.840 3.274 1.00 0.00 H new ATOM 0 HB THR A 30 -7.200 2.045 6.164 1.00 0.00 H new ATOM 0 HG1 THR A 30 -9.259 1.366 5.271 1.00 0.00 H new ATOM 0 HG21 THR A 30 -8.781 3.709 5.261 1.00 0.00 H new ATOM 0 HG22 THR A 30 -7.090 4.187 4.978 1.00 0.00 H new ATOM 0 HG23 THR A 30 -8.059 3.512 3.646 1.00 0.00 H new ATOM 417 N CYS A 31 -4.379 3.322 3.880 1.00 0.00 N ATOM 418 CA CYS A 31 -3.284 4.228 4.202 1.00 0.00 C ATOM 419 C CYS A 31 -3.762 5.358 5.110 1.00 0.00 C ATOM 420 O CYS A 31 -4.601 6.170 4.719 1.00 0.00 O ATOM 421 CB CYS A 31 -2.681 4.809 2.922 1.00 0.00 C ATOM 422 SG CYS A 31 -1.001 5.481 3.129 1.00 0.00 S ATOM 0 H CYS A 31 -4.628 3.296 2.891 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.519 3.659 4.730 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.658 4.031 2.159 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.334 5.600 2.552 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.138 4.510 3.092 1.00 0.00 H new ATOM 427 N ARG A 32 -3.222 5.403 6.324 1.00 0.00 N ATOM 428 CA ARG A 32 -3.594 6.432 7.287 1.00 0.00 C ATOM 429 C ARG A 32 -2.922 7.760 6.951 1.00 0.00 C ATOM 430 O ARG A 32 -3.176 8.778 7.597 1.00 0.00 O ATOM 431 CB ARG A 32 -3.210 5.998 8.703 1.00 0.00 C ATOM 432 CG ARG A 32 -3.813 4.665 9.116 1.00 0.00 C ATOM 433 CD ARG A 32 -3.652 4.420 10.608 1.00 0.00 C ATOM 434 NE ARG A 32 -4.405 5.383 11.406 1.00 0.00 N ATOM 435 CZ ARG A 32 -4.820 5.145 12.645 1.00 0.00 C ATOM 436 NH1 ARG A 32 -4.556 3.983 13.225 1.00 0.00 N ATOM 437 NH2 ARG A 32 -5.501 6.072 13.307 1.00 0.00 N ATOM 0 H ARG A 32 -2.526 4.739 6.663 1.00 0.00 H new ATOM 0 HA ARG A 32 -4.674 6.568 7.236 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.124 5.933 8.772 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.529 6.766 9.408 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.871 4.647 8.855 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.333 3.859 8.560 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.987 3.411 10.848 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.596 4.477 10.873 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.624 6.288 10.989 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -4.033 3.268 12.720 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -4.876 3.804 14.177 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -5.706 6.968 12.864 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -5.819 5.889 14.259 1.00 0.00 H new ATOM 451 N LEU A 33 -2.063 7.743 5.938 1.00 0.00 N ATOM 452 CA LEU A 33 -1.353 8.945 5.515 1.00 0.00 C ATOM 453 C LEU A 33 -2.179 9.741 4.510 1.00 0.00 C ATOM 454 O LEU A 33 -2.439 10.929 4.704 1.00 0.00 O ATOM 455 CB LEU A 33 -0.002 8.575 4.902 1.00 0.00 C ATOM 456 CG LEU A 33 1.154 8.388 5.887 1.00 0.00 C ATOM 457 CD1 LEU A 33 2.400 7.906 5.161 1.00 0.00 C ATOM 458 CD2 LEU A 33 1.435 9.686 6.630 1.00 0.00 C ATOM 0 H LEU A 33 -1.841 6.909 5.394 1.00 0.00 H new ATOM 0 HA LEU A 33 -1.188 9.567 6.395 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.123 7.652 4.336 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.276 9.352 4.190 1.00 0.00 H new ATOM 0 HG LEU A 33 0.868 7.630 6.616 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.212 7.778 5.877 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.192 6.953 4.675 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.691 8.641 4.410 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.260 9.535 7.326 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.701 10.464 5.915 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.545 9.989 7.182 1.00 0.00 H new ATOM 470 N CYS A 34 -2.593 9.077 3.435 1.00 0.00 N ATOM 471 CA CYS A 34 -3.392 9.721 2.399 1.00 0.00 C ATOM 472 C CYS A 34 -4.840 9.241 2.453 1.00 0.00 C ATOM 473 O CYS A 34 -5.772 10.030 2.300 1.00 0.00 O ATOM 474 CB CYS A 34 -2.799 9.435 1.018 1.00 0.00 C ATOM 475 SG CYS A 34 -2.755 7.668 0.579 1.00 0.00 S ATOM 0 H CYS A 34 -2.388 8.093 3.259 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.377 10.796 2.578 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.380 9.971 0.267 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.785 9.833 0.980 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.098 7.011 1.488 1.00 0.00 H new ATOM 480 N GLY A 35 -5.020 7.942 2.671 1.00 0.00 N ATOM 481 CA GLY A 35 -6.356 7.380 2.741 1.00 0.00 C ATOM 482 C GLY A 35 -6.695 6.539 1.526 1.00 0.00 C ATOM 483 O GLY A 35 -7.860 6.438 1.139 1.00 0.00 O ATOM 0 H GLY A 35 -4.265 7.269 2.800 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.443 6.768 3.639 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.082 8.187 2.834 1.00 0.00 H new ATOM 487 N ARG A 36 -5.677 5.936 0.922 1.00 0.00 N ATOM 488 CA ARG A 36 -5.873 5.103 -0.258 1.00 0.00 C ATOM 489 C ARG A 36 -5.886 3.624 0.117 1.00 0.00 C ATOM 490 O ARG A 36 -5.372 3.236 1.165 1.00 0.00 O ATOM 491 CB ARG A 36 -4.772 5.370 -1.286 1.00 0.00 C ATOM 492 CG ARG A 36 -5.078 6.530 -2.220 1.00 0.00 C ATOM 493 CD ARG A 36 -4.439 6.329 -3.585 1.00 0.00 C ATOM 494 NE ARG A 36 -5.226 5.439 -4.433 1.00 0.00 N ATOM 495 CZ ARG A 36 -5.165 5.443 -5.760 1.00 0.00 C ATOM 496 NH1 ARG A 36 -4.356 6.286 -6.387 1.00 0.00 N ATOM 497 NH2 ARG A 36 -5.913 4.602 -6.462 1.00 0.00 N ATOM 0 H ARG A 36 -4.707 6.009 1.230 1.00 0.00 H new ATOM 0 HA ARG A 36 -6.838 5.358 -0.696 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.839 5.574 -0.761 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.614 4.469 -1.879 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -6.157 6.632 -2.334 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.715 7.459 -1.780 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.327 7.294 -4.078 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -3.437 5.918 -3.459 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.858 4.777 -3.982 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.779 6.933 -5.850 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.311 6.287 -7.406 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.536 3.952 -5.983 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.865 4.606 -7.481 1.00 0.00 H new ATOM 511 N GLN A 37 -6.478 2.805 -0.747 1.00 0.00 N ATOM 512 CA GLN A 37 -6.558 1.369 -0.505 1.00 0.00 C ATOM 513 C GLN A 37 -5.356 0.648 -1.104 1.00 0.00 C ATOM 514 O GLN A 37 -5.082 0.761 -2.299 1.00 0.00 O ATOM 515 CB GLN A 37 -7.852 0.804 -1.093 1.00 0.00 C ATOM 516 CG GLN A 37 -9.100 1.549 -0.647 1.00 0.00 C ATOM 517 CD GLN A 37 -9.571 1.128 0.731 1.00 0.00 C ATOM 518 OE1 GLN A 37 -10.385 0.214 0.869 1.00 0.00 O ATOM 519 NE2 GLN A 37 -9.060 1.793 1.761 1.00 0.00 N ATOM 0 H GLN A 37 -6.909 3.111 -1.620 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.555 1.207 0.573 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -7.790 0.834 -2.181 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -7.943 -0.244 -0.808 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -8.898 2.620 -0.646 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -9.899 1.376 -1.368 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.388 2.544 1.601 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -9.339 1.553 2.712 1.00 0.00 H new ATOM 528 N VAL A 38 -4.639 -0.095 -0.266 1.00 0.00 N ATOM 529 CA VAL A 38 -3.466 -0.836 -0.713 1.00 0.00 C ATOM 530 C VAL A 38 -3.460 -2.251 -0.144 1.00 0.00 C ATOM 531 O VAL A 38 -3.473 -2.442 1.071 1.00 0.00 O ATOM 532 CB VAL A 38 -2.163 -0.124 -0.302 1.00 0.00 C ATOM 533 CG1 VAL A 38 -0.952 -0.922 -0.760 1.00 0.00 C ATOM 534 CG2 VAL A 38 -2.126 1.287 -0.868 1.00 0.00 C ATOM 0 H VAL A 38 -4.851 -0.199 0.726 1.00 0.00 H new ATOM 0 HA VAL A 38 -3.518 -0.885 -1.801 1.00 0.00 H new ATOM 0 HB VAL A 38 -2.134 -0.056 0.785 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -0.041 -0.404 -0.461 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -0.974 -1.911 -0.303 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -0.972 -1.024 -1.845 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -1.199 1.775 -0.568 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -2.178 1.244 -1.956 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.975 1.854 -0.486 1.00 0.00 H new ATOM 544 N SER A 39 -3.441 -3.239 -1.033 1.00 0.00 N ATOM 545 CA SER A 39 -3.436 -4.638 -0.620 1.00 0.00 C ATOM 546 C SER A 39 -2.059 -5.260 -0.825 1.00 0.00 C ATOM 547 O SER A 39 -1.465 -5.142 -1.896 1.00 0.00 O ATOM 548 CB SER A 39 -4.486 -5.426 -1.405 1.00 0.00 C ATOM 549 OG SER A 39 -4.762 -6.669 -0.782 1.00 0.00 O ATOM 0 H SER A 39 -3.429 -3.097 -2.043 1.00 0.00 H new ATOM 0 HA SER A 39 -3.679 -4.679 0.442 1.00 0.00 H new ATOM 0 HB2 SER A 39 -5.403 -4.842 -1.480 1.00 0.00 H new ATOM 0 HB3 SER A 39 -4.133 -5.596 -2.422 1.00 0.00 H new ATOM 0 HG SER A 39 -5.632 -6.624 -0.333 1.00 0.00 H new ATOM 555 N ARG A 40 -1.557 -5.924 0.212 1.00 0.00 N ATOM 556 CA ARG A 40 -0.248 -6.564 0.147 1.00 0.00 C ATOM 557 C ARG A 40 -0.211 -7.614 -0.960 1.00 0.00 C ATOM 558 O ARG A 40 0.527 -7.476 -1.935 1.00 0.00 O ATOM 559 CB ARG A 40 0.092 -7.213 1.491 1.00 0.00 C ATOM 560 CG ARG A 40 0.876 -6.304 2.424 1.00 0.00 C ATOM 561 CD ARG A 40 1.023 -6.919 3.807 1.00 0.00 C ATOM 562 NE ARG A 40 1.681 -8.222 3.759 1.00 0.00 N ATOM 563 CZ ARG A 40 1.027 -9.371 3.631 1.00 0.00 C ATOM 564 NH1 ARG A 40 -0.295 -9.379 3.538 1.00 0.00 N ATOM 565 NH2 ARG A 40 1.697 -10.516 3.595 1.00 0.00 N ATOM 0 H ARG A 40 -2.036 -6.033 1.106 1.00 0.00 H new ATOM 0 HA ARG A 40 0.494 -5.797 -0.078 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -0.832 -7.515 1.983 1.00 0.00 H new ATOM 0 HB3 ARG A 40 0.669 -8.120 1.311 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.863 -6.113 2.003 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.372 -5.341 2.504 1.00 0.00 H new ATOM 0 HD2 ARG A 40 1.597 -6.246 4.444 1.00 0.00 H new ATOM 0 HD3 ARG A 40 0.039 -7.026 4.263 1.00 0.00 H new ATOM 0 HE ARG A 40 2.698 -8.251 3.828 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -0.813 -8.501 3.565 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -0.794 -10.263 3.440 1.00 0.00 H new ATOM 0 HH21 ARG A 40 2.715 -10.514 3.666 1.00 0.00 H new ATOM 0 HH22 ARG A 40 1.194 -11.398 3.497 1.00 0.00 H new ATOM 579 N GLY A 41 -1.011 -8.664 -0.801 1.00 0.00 N ATOM 580 CA GLY A 41 -1.054 -9.721 -1.794 1.00 0.00 C ATOM 581 C GLY A 41 -1.376 -11.073 -1.188 1.00 0.00 C ATOM 582 O GLY A 41 -1.282 -11.272 0.023 1.00 0.00 O ATOM 0 H GLY A 41 -1.630 -8.801 -0.002 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -1.802 -9.477 -2.548 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -0.093 -9.775 -2.305 1.00 0.00 H new ATOM 586 N PRO A 42 -1.769 -12.030 -2.042 1.00 0.00 N ATOM 587 CA PRO A 42 -2.115 -13.386 -1.606 1.00 0.00 C ATOM 588 C PRO A 42 -0.898 -14.171 -1.132 1.00 0.00 C ATOM 589 O PRO A 42 -1.015 -15.319 -0.704 1.00 0.00 O ATOM 590 CB PRO A 42 -2.705 -14.024 -2.866 1.00 0.00 C ATOM 591 CG PRO A 42 -2.092 -13.269 -3.995 1.00 0.00 C ATOM 592 CD PRO A 42 -1.903 -11.862 -3.499 1.00 0.00 C ATOM 0 HA PRO A 42 -2.797 -13.379 -0.756 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -2.464 -15.086 -2.922 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -3.792 -13.943 -2.879 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -1.140 -13.711 -4.288 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -2.737 -13.290 -4.874 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -1.017 -11.398 -3.933 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -2.752 -11.228 -3.754 1.00 0.00 H new ATOM 600 N GLY A 43 0.273 -13.545 -1.210 1.00 0.00 N ATOM 601 CA GLY A 43 1.495 -14.201 -0.785 1.00 0.00 C ATOM 602 C GLY A 43 2.711 -13.306 -0.921 1.00 0.00 C ATOM 603 O GLY A 43 3.571 -13.540 -1.772 1.00 0.00 O ATOM 0 H GLY A 43 0.396 -12.595 -1.560 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.393 -14.515 0.254 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.644 -15.104 -1.377 1.00 0.00 H new ATOM 607 N VAL A 44 2.784 -12.277 -0.083 1.00 0.00 N ATOM 608 CA VAL A 44 3.904 -11.344 -0.115 1.00 0.00 C ATOM 609 C VAL A 44 5.003 -11.771 0.852 1.00 0.00 C ATOM 610 O VAL A 44 4.779 -11.869 2.057 1.00 0.00 O ATOM 611 CB VAL A 44 3.452 -9.914 0.238 1.00 0.00 C ATOM 612 CG1 VAL A 44 4.647 -8.975 0.294 1.00 0.00 C ATOM 613 CG2 VAL A 44 2.421 -9.419 -0.765 1.00 0.00 C ATOM 0 H VAL A 44 2.081 -12.068 0.626 1.00 0.00 H new ATOM 0 HA VAL A 44 4.296 -11.353 -1.132 1.00 0.00 H new ATOM 0 HB VAL A 44 2.987 -9.931 1.224 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.308 -7.970 0.545 1.00 0.00 H new ATOM 0 HG12 VAL A 44 5.347 -9.322 1.054 1.00 0.00 H new ATOM 0 HG13 VAL A 44 5.143 -8.959 -0.676 1.00 0.00 H new ATOM 0 HG21 VAL A 44 2.113 -8.408 -0.501 1.00 0.00 H new ATOM 0 HG22 VAL A 44 2.857 -9.416 -1.764 1.00 0.00 H new ATOM 0 HG23 VAL A 44 1.553 -10.078 -0.750 1.00 0.00 H new ATOM 623 N ASN A 45 6.191 -12.022 0.313 1.00 0.00 N ATOM 624 CA ASN A 45 7.327 -12.439 1.128 1.00 0.00 C ATOM 625 C ASN A 45 7.570 -11.454 2.267 1.00 0.00 C ATOM 626 O ASN A 45 7.138 -10.302 2.209 1.00 0.00 O ATOM 627 CB ASN A 45 8.585 -12.558 0.265 1.00 0.00 C ATOM 628 CG ASN A 45 8.666 -13.889 -0.457 1.00 0.00 C ATOM 629 OD1 ASN A 45 9.531 -14.715 -0.165 1.00 0.00 O ATOM 630 ND2 ASN A 45 7.763 -14.103 -1.407 1.00 0.00 N ATOM 0 H ASN A 45 6.393 -11.944 -0.684 1.00 0.00 H new ATOM 0 HA ASN A 45 7.095 -13.414 1.557 1.00 0.00 H new ATOM 0 HB2 ASN A 45 8.599 -11.750 -0.466 1.00 0.00 H new ATOM 0 HB3 ASN A 45 9.467 -12.434 0.894 1.00 0.00 H new ATOM 0 HD21 ASN A 45 7.769 -14.980 -1.928 1.00 0.00 H new ATOM 0 HD22 ASN A 45 7.064 -13.390 -1.616 1.00 0.00 H new ATOM 637 N VAL A 46 8.264 -11.914 3.303 1.00 0.00 N ATOM 638 CA VAL A 46 8.566 -11.074 4.455 1.00 0.00 C ATOM 639 C VAL A 46 9.736 -10.141 4.163 1.00 0.00 C ATOM 640 O VAL A 46 10.886 -10.455 4.468 1.00 0.00 O ATOM 641 CB VAL A 46 8.898 -11.922 5.697 1.00 0.00 C ATOM 642 CG1 VAL A 46 9.259 -11.028 6.874 1.00 0.00 C ATOM 643 CG2 VAL A 46 7.731 -12.833 6.048 1.00 0.00 C ATOM 0 H VAL A 46 8.628 -12.865 3.368 1.00 0.00 H new ATOM 0 HA VAL A 46 7.674 -10.482 4.657 1.00 0.00 H new ATOM 0 HB VAL A 46 9.761 -12.547 5.468 1.00 0.00 H new ATOM 0 HG11 VAL A 46 9.490 -11.645 7.742 1.00 0.00 H new ATOM 0 HG12 VAL A 46 10.128 -10.422 6.618 1.00 0.00 H new ATOM 0 HG13 VAL A 46 8.418 -10.375 7.107 1.00 0.00 H new ATOM 0 HG21 VAL A 46 7.983 -13.425 6.928 1.00 0.00 H new ATOM 0 HG22 VAL A 46 6.848 -12.229 6.258 1.00 0.00 H new ATOM 0 HG23 VAL A 46 7.524 -13.499 5.210 1.00 0.00 H new ATOM 653 N GLY A 47 9.434 -8.990 3.570 1.00 0.00 N ATOM 654 CA GLY A 47 10.471 -8.028 3.247 1.00 0.00 C ATOM 655 C GLY A 47 9.912 -6.651 2.948 1.00 0.00 C ATOM 656 O GLY A 47 9.364 -5.989 3.831 1.00 0.00 O ATOM 0 H GLY A 47 8.490 -8.707 3.308 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.171 -7.960 4.080 1.00 0.00 H new ATOM 0 HA3 GLY A 47 11.035 -8.383 2.385 1.00 0.00 H new ATOM 660 N THR A 48 10.051 -6.215 1.700 1.00 0.00 N ATOM 661 CA THR A 48 9.559 -4.907 1.288 1.00 0.00 C ATOM 662 C THR A 48 8.035 -4.882 1.243 1.00 0.00 C ATOM 663 O THR A 48 7.434 -4.930 0.169 1.00 0.00 O ATOM 664 CB THR A 48 10.108 -4.510 -0.095 1.00 0.00 C ATOM 665 OG1 THR A 48 11.539 -4.577 -0.092 1.00 0.00 O ATOM 666 CG2 THR A 48 9.663 -3.104 -0.472 1.00 0.00 C ATOM 0 H THR A 48 10.501 -6.749 0.957 1.00 0.00 H new ATOM 0 HA THR A 48 9.910 -4.190 2.030 1.00 0.00 H new ATOM 0 HB THR A 48 9.713 -5.209 -0.832 1.00 0.00 H new ATOM 0 HG1 THR A 48 11.880 -4.325 -0.975 1.00 0.00 H new ATOM 0 HG21 THR A 48 10.063 -2.846 -1.453 1.00 0.00 H new ATOM 0 HG22 THR A 48 8.574 -3.063 -0.502 1.00 0.00 H new ATOM 0 HG23 THR A 48 10.033 -2.395 0.268 1.00 0.00 H new ATOM 674 N THR A 49 7.414 -4.806 2.416 1.00 0.00 N ATOM 675 CA THR A 49 5.960 -4.775 2.510 1.00 0.00 C ATOM 676 C THR A 49 5.364 -3.796 1.505 1.00 0.00 C ATOM 677 O THR A 49 5.736 -2.623 1.472 1.00 0.00 O ATOM 678 CB THR A 49 5.497 -4.386 3.926 1.00 0.00 C ATOM 679 OG1 THR A 49 6.382 -4.945 4.903 1.00 0.00 O ATOM 680 CG2 THR A 49 4.078 -4.870 4.184 1.00 0.00 C ATOM 0 H THR A 49 7.896 -4.765 3.314 1.00 0.00 H new ATOM 0 HA THR A 49 5.607 -5.781 2.284 1.00 0.00 H new ATOM 0 HB THR A 49 5.513 -3.299 4.003 1.00 0.00 H new ATOM 0 HG1 THR A 49 6.081 -4.691 5.800 1.00 0.00 H new ATOM 0 HG21 THR A 49 3.773 -4.583 5.191 1.00 0.00 H new ATOM 0 HG22 THR A 49 3.402 -4.419 3.458 1.00 0.00 H new ATOM 0 HG23 THR A 49 4.041 -5.955 4.089 1.00 0.00 H new ATOM 688 N ALA A 50 4.438 -4.285 0.687 1.00 0.00 N ATOM 689 CA ALA A 50 3.789 -3.451 -0.317 1.00 0.00 C ATOM 690 C ALA A 50 3.574 -2.033 0.202 1.00 0.00 C ATOM 691 O ALA A 50 3.712 -1.061 -0.541 1.00 0.00 O ATOM 692 CB ALA A 50 2.463 -4.068 -0.738 1.00 0.00 C ATOM 0 H ALA A 50 4.120 -5.254 0.700 1.00 0.00 H new ATOM 0 HA ALA A 50 4.444 -3.396 -1.186 1.00 0.00 H new ATOM 0 HB1 ALA A 50 1.989 -3.435 -1.488 1.00 0.00 H new ATOM 0 HB2 ALA A 50 2.640 -5.058 -1.158 1.00 0.00 H new ATOM 0 HB3 ALA A 50 1.809 -4.153 0.130 1.00 0.00 H new ATOM 698 N LEU A 51 3.234 -1.922 1.482 1.00 0.00 N ATOM 699 CA LEU A 51 2.999 -0.622 2.101 1.00 0.00 C ATOM 700 C LEU A 51 4.175 0.317 1.857 1.00 0.00 C ATOM 701 O LEU A 51 4.004 1.421 1.339 1.00 0.00 O ATOM 702 CB LEU A 51 2.764 -0.786 3.603 1.00 0.00 C ATOM 703 CG LEU A 51 1.728 -1.834 4.011 1.00 0.00 C ATOM 704 CD1 LEU A 51 1.788 -2.090 5.508 1.00 0.00 C ATOM 705 CD2 LEU A 51 0.331 -1.390 3.600 1.00 0.00 C ATOM 0 H LEU A 51 3.115 -2.716 2.111 1.00 0.00 H new ATOM 0 HA LEU A 51 2.110 -0.185 1.647 1.00 0.00 H new ATOM 0 HB2 LEU A 51 3.714 -1.041 4.073 1.00 0.00 H new ATOM 0 HB3 LEU A 51 2.456 0.177 4.009 1.00 0.00 H new ATOM 0 HG LEU A 51 1.959 -2.766 3.495 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.044 -2.839 5.779 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.781 -2.452 5.776 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.583 -1.163 6.044 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -0.394 -2.147 3.898 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.091 -0.446 4.089 1.00 0.00 H new ATOM 0 HD23 LEU A 51 0.294 -1.258 2.519 1.00 0.00 H new ATOM 717 N TRP A 52 5.369 -0.128 2.233 1.00 0.00 N ATOM 718 CA TRP A 52 6.575 0.673 2.053 1.00 0.00 C ATOM 719 C TRP A 52 6.653 1.227 0.635 1.00 0.00 C ATOM 720 O TRP A 52 6.820 2.431 0.437 1.00 0.00 O ATOM 721 CB TRP A 52 7.818 -0.165 2.356 1.00 0.00 C ATOM 722 CG TRP A 52 8.044 -0.383 3.822 1.00 0.00 C ATOM 723 CD1 TRP A 52 7.803 -1.527 4.527 1.00 0.00 C ATOM 724 CD2 TRP A 52 8.556 0.569 4.761 1.00 0.00 C ATOM 725 NE1 TRP A 52 8.133 -1.344 5.848 1.00 0.00 N ATOM 726 CE2 TRP A 52 8.598 -0.067 6.017 1.00 0.00 C ATOM 727 CE3 TRP A 52 8.984 1.895 4.662 1.00 0.00 C ATOM 728 CZ2 TRP A 52 9.051 0.581 7.164 1.00 0.00 C ATOM 729 CZ3 TRP A 52 9.432 2.537 5.801 1.00 0.00 C ATOM 730 CH2 TRP A 52 9.464 1.879 7.038 1.00 0.00 C ATOM 0 H TRP A 52 5.528 -1.039 2.664 1.00 0.00 H new ATOM 0 HA TRP A 52 6.532 1.511 2.749 1.00 0.00 H new ATOM 0 HB2 TRP A 52 7.725 -1.132 1.862 1.00 0.00 H new ATOM 0 HB3 TRP A 52 8.692 0.327 1.930 1.00 0.00 H new ATOM 0 HD1 TRP A 52 7.411 -2.442 4.108 1.00 0.00 H new ATOM 0 HE1 TRP A 52 8.046 -2.045 6.583 1.00 0.00 H new ATOM 0 HE3 TRP A 52 8.965 2.409 3.712 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 9.075 0.077 8.119 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 9.763 3.563 5.737 1.00 0.00 H new ATOM 0 HH2 TRP A 52 9.822 2.407 7.909 1.00 0.00 H new ATOM 741 N LYS A 53 6.533 0.343 -0.349 1.00 0.00 N ATOM 742 CA LYS A 53 6.589 0.744 -1.750 1.00 0.00 C ATOM 743 C LYS A 53 5.709 1.965 -2.002 1.00 0.00 C ATOM 744 O LYS A 53 6.110 2.897 -2.700 1.00 0.00 O ATOM 745 CB LYS A 53 6.146 -0.411 -2.651 1.00 0.00 C ATOM 746 CG LYS A 53 6.984 -1.667 -2.486 1.00 0.00 C ATOM 747 CD LYS A 53 6.671 -2.692 -3.563 1.00 0.00 C ATOM 748 CE LYS A 53 7.356 -2.348 -4.876 1.00 0.00 C ATOM 749 NZ LYS A 53 8.788 -2.756 -4.879 1.00 0.00 N ATOM 0 H LYS A 53 6.396 -0.657 -0.202 1.00 0.00 H new ATOM 0 HA LYS A 53 7.620 1.006 -1.986 1.00 0.00 H new ATOM 0 HB2 LYS A 53 5.104 -0.649 -2.437 1.00 0.00 H new ATOM 0 HB3 LYS A 53 6.192 -0.088 -3.691 1.00 0.00 H new ATOM 0 HG2 LYS A 53 8.042 -1.407 -2.526 1.00 0.00 H new ATOM 0 HG3 LYS A 53 6.799 -2.102 -1.504 1.00 0.00 H new ATOM 0 HD2 LYS A 53 6.993 -3.679 -3.231 1.00 0.00 H new ATOM 0 HD3 LYS A 53 5.593 -2.743 -3.716 1.00 0.00 H new ATOM 0 HE2 LYS A 53 6.836 -2.842 -5.697 1.00 0.00 H new ATOM 0 HE3 LYS A 53 7.284 -1.275 -5.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 9.219 -2.504 -5.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 9.290 -2.266 -4.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 8.856 -3.784 -4.736 1.00 0.00 H new ATOM 763 N HIS A 54 4.510 1.953 -1.428 1.00 0.00 N ATOM 764 CA HIS A 54 3.575 3.061 -1.590 1.00 0.00 C ATOM 765 C HIS A 54 4.066 4.299 -0.845 1.00 0.00 C ATOM 766 O HIS A 54 3.900 5.426 -1.315 1.00 0.00 O ATOM 767 CB HIS A 54 2.189 2.664 -1.083 1.00 0.00 C ATOM 768 CG HIS A 54 1.183 3.771 -1.161 1.00 0.00 C ATOM 769 ND1 HIS A 54 0.658 4.228 -2.351 1.00 0.00 N ATOM 770 CD2 HIS A 54 0.603 4.511 -0.187 1.00 0.00 C ATOM 771 CE1 HIS A 54 -0.199 5.203 -2.106 1.00 0.00 C ATOM 772 NE2 HIS A 54 -0.251 5.394 -0.801 1.00 0.00 N ATOM 0 H HIS A 54 4.163 1.189 -0.847 1.00 0.00 H new ATOM 0 HA HIS A 54 3.511 3.298 -2.652 1.00 0.00 H new ATOM 0 HB2 HIS A 54 1.828 1.815 -1.663 1.00 0.00 H new ATOM 0 HB3 HIS A 54 2.271 2.331 -0.048 1.00 0.00 H new ATOM 0 HD2 HIS A 54 0.779 4.423 0.875 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -0.762 5.751 -2.848 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -0.831 6.085 -0.326 1.00 0.00 H new ATOM 780 N LEU A 55 4.671 4.083 0.318 1.00 0.00 N ATOM 781 CA LEU A 55 5.186 5.182 1.128 1.00 0.00 C ATOM 782 C LEU A 55 6.334 5.891 0.418 1.00 0.00 C ATOM 783 O LEU A 55 6.376 7.120 0.355 1.00 0.00 O ATOM 784 CB LEU A 55 5.655 4.662 2.488 1.00 0.00 C ATOM 785 CG LEU A 55 4.562 4.145 3.423 1.00 0.00 C ATOM 786 CD1 LEU A 55 5.168 3.331 4.555 1.00 0.00 C ATOM 787 CD2 LEU A 55 3.742 5.302 3.975 1.00 0.00 C ATOM 0 H LEU A 55 4.817 3.157 0.721 1.00 0.00 H new ATOM 0 HA LEU A 55 4.379 5.899 1.278 1.00 0.00 H new ATOM 0 HB2 LEU A 55 6.371 3.858 2.320 1.00 0.00 H new ATOM 0 HB3 LEU A 55 6.190 5.464 2.996 1.00 0.00 H new ATOM 0 HG LEU A 55 3.899 3.496 2.851 1.00 0.00 H new ATOM 0 HD11 LEU A 55 4.374 2.972 5.210 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.710 2.481 4.142 1.00 0.00 H new ATOM 0 HD13 LEU A 55 5.854 3.956 5.126 1.00 0.00 H new ATOM 0 HD21 LEU A 55 2.968 4.916 4.639 1.00 0.00 H new ATOM 0 HD22 LEU A 55 4.393 5.977 4.531 1.00 0.00 H new ATOM 0 HD23 LEU A 55 3.276 5.843 3.152 1.00 0.00 H new ATOM 799 N LYS A 56 7.265 5.108 -0.119 1.00 0.00 N ATOM 800 CA LYS A 56 8.413 5.659 -0.829 1.00 0.00 C ATOM 801 C LYS A 56 8.017 6.120 -2.228 1.00 0.00 C ATOM 802 O LYS A 56 8.798 6.772 -2.921 1.00 0.00 O ATOM 803 CB LYS A 56 9.530 4.617 -0.920 1.00 0.00 C ATOM 804 CG LYS A 56 9.916 4.020 0.422 1.00 0.00 C ATOM 805 CD LYS A 56 10.414 2.592 0.274 1.00 0.00 C ATOM 806 CE LYS A 56 11.051 2.088 1.560 1.00 0.00 C ATOM 807 NZ LYS A 56 11.797 0.817 1.349 1.00 0.00 N ATOM 0 H LYS A 56 7.246 4.089 -0.075 1.00 0.00 H new ATOM 0 HA LYS A 56 8.775 6.522 -0.270 1.00 0.00 H new ATOM 0 HB2 LYS A 56 9.214 3.815 -1.587 1.00 0.00 H new ATOM 0 HB3 LYS A 56 10.410 5.078 -1.370 1.00 0.00 H new ATOM 0 HG2 LYS A 56 10.692 4.631 0.883 1.00 0.00 H new ATOM 0 HG3 LYS A 56 9.055 4.039 1.091 1.00 0.00 H new ATOM 0 HD2 LYS A 56 9.583 1.942 -0.001 1.00 0.00 H new ATOM 0 HD3 LYS A 56 11.140 2.541 -0.537 1.00 0.00 H new ATOM 0 HE2 LYS A 56 11.729 2.847 1.951 1.00 0.00 H new ATOM 0 HE3 LYS A 56 10.277 1.934 2.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 12.216 0.507 2.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 11.145 0.086 1.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 12.552 0.969 0.650 1.00 0.00 H new ATOM 821 N SER A 57 6.800 5.778 -2.637 1.00 0.00 N ATOM 822 CA SER A 57 6.302 6.155 -3.954 1.00 0.00 C ATOM 823 C SER A 57 5.719 7.565 -3.932 1.00 0.00 C ATOM 824 O SER A 57 5.962 8.363 -4.837 1.00 0.00 O ATOM 825 CB SER A 57 5.239 5.160 -4.425 1.00 0.00 C ATOM 826 OG SER A 57 4.788 5.476 -5.731 1.00 0.00 O ATOM 0 H SER A 57 6.140 5.240 -2.075 1.00 0.00 H new ATOM 0 HA SER A 57 7.141 6.138 -4.650 1.00 0.00 H new ATOM 0 HB2 SER A 57 5.650 4.151 -4.413 1.00 0.00 H new ATOM 0 HB3 SER A 57 4.396 5.169 -3.734 1.00 0.00 H new ATOM 0 HG SER A 57 4.111 4.825 -6.010 1.00 0.00 H new ATOM 832 N MET A 58 4.950 7.864 -2.891 1.00 0.00 N ATOM 833 CA MET A 58 4.333 9.178 -2.749 1.00 0.00 C ATOM 834 C MET A 58 4.755 9.839 -1.440 1.00 0.00 C ATOM 835 O MET A 58 4.945 11.054 -1.379 1.00 0.00 O ATOM 836 CB MET A 58 2.809 9.059 -2.805 1.00 0.00 C ATOM 837 CG MET A 58 2.222 8.235 -1.671 1.00 0.00 C ATOM 838 SD MET A 58 0.480 8.599 -1.378 1.00 0.00 S ATOM 839 CE MET A 58 -0.148 8.622 -3.056 1.00 0.00 C ATOM 0 H MET A 58 4.739 7.215 -2.133 1.00 0.00 H new ATOM 0 HA MET A 58 4.672 9.801 -3.576 1.00 0.00 H new ATOM 0 HB2 MET A 58 2.374 10.058 -2.780 1.00 0.00 H new ATOM 0 HB3 MET A 58 2.523 8.610 -3.756 1.00 0.00 H new ATOM 0 HG2 MET A 58 2.334 7.175 -1.901 1.00 0.00 H new ATOM 0 HG3 MET A 58 2.787 8.425 -0.759 1.00 0.00 H new ATOM 0 HE1 MET A 58 -1.231 8.496 -3.041 1.00 0.00 H new ATOM 0 HE2 MET A 58 0.100 9.574 -3.524 1.00 0.00 H new ATOM 0 HE3 MET A 58 0.304 7.809 -3.625 1.00 0.00 H new ATOM 849 N HIS A 59 4.900 9.031 -0.395 1.00 0.00 N ATOM 850 CA HIS A 59 5.300 9.537 0.913 1.00 0.00 C ATOM 851 C HIS A 59 6.817 9.506 1.067 1.00 0.00 C ATOM 852 O HIS A 59 7.337 9.471 2.183 1.00 0.00 O ATOM 853 CB HIS A 59 4.646 8.714 2.024 1.00 0.00 C ATOM 854 CG HIS A 59 3.150 8.694 1.953 1.00 0.00 C ATOM 855 ND1 HIS A 59 2.289 7.677 1.714 1.00 0.00 N flip ATOM 856 CD2 HIS A 59 2.372 9.817 2.137 1.00 0.00 C flip ATOM 857 CE1 HIS A 59 1.020 8.199 1.759 1.00 0.00 C flip ATOM 858 NE2 HIS A 59 1.097 9.492 2.016 1.00 0.00 N flip ATOM 0 H HIS A 59 4.747 8.023 -0.428 1.00 0.00 H new ATOM 0 HA HIS A 59 4.965 10.571 0.992 1.00 0.00 H new ATOM 0 HB2 HIS A 59 5.018 7.691 1.974 1.00 0.00 H new ATOM 0 HB3 HIS A 59 4.950 9.116 2.990 1.00 0.00 H new ATOM 0 HD2 HIS A 59 2.746 10.808 2.347 1.00 0.00 H new ATOM 0 HE1 HIS A 59 0.107 7.642 1.609 1.00 0.00 H new ATOM 0 HE2 HIS A 59 0.307 10.131 2.106 1.00 0.00 H new ATOM 866 N ARG A 60 7.522 9.519 -0.059 1.00 0.00 N ATOM 867 CA ARG A 60 8.979 9.490 -0.050 1.00 0.00 C ATOM 868 C ARG A 60 9.539 10.592 0.845 1.00 0.00 C ATOM 869 O ARG A 60 10.533 10.393 1.543 1.00 0.00 O ATOM 870 CB ARG A 60 9.524 9.647 -1.471 1.00 0.00 C ATOM 871 CG ARG A 60 11.026 9.872 -1.526 1.00 0.00 C ATOM 872 CD ARG A 60 11.503 10.099 -2.952 1.00 0.00 C ATOM 873 NE ARG A 60 11.026 11.370 -3.493 1.00 0.00 N ATOM 874 CZ ARG A 60 11.654 12.526 -3.313 1.00 0.00 C ATOM 875 NH1 ARG A 60 12.778 12.572 -2.611 1.00 0.00 N ATOM 876 NH2 ARG A 60 11.158 13.640 -3.837 1.00 0.00 N ATOM 0 H ARG A 60 7.107 9.549 -0.990 1.00 0.00 H new ATOM 0 HA ARG A 60 9.295 8.526 0.348 1.00 0.00 H new ATOM 0 HB2 ARG A 60 9.278 8.754 -2.046 1.00 0.00 H new ATOM 0 HB3 ARG A 60 9.022 10.486 -1.953 1.00 0.00 H new ATOM 0 HG2 ARG A 60 11.289 10.733 -0.912 1.00 0.00 H new ATOM 0 HG3 ARG A 60 11.540 9.009 -1.102 1.00 0.00 H new ATOM 0 HD2 ARG A 60 12.593 10.080 -2.977 1.00 0.00 H new ATOM 0 HD3 ARG A 60 11.156 9.282 -3.585 1.00 0.00 H new ATOM 0 HE ARG A 60 10.164 11.369 -4.038 1.00 0.00 H new ATOM 0 HH11 ARG A 60 13.163 11.718 -2.207 1.00 0.00 H new ATOM 0 HH12 ARG A 60 13.258 13.462 -2.475 1.00 0.00 H new ATOM 0 HH21 ARG A 60 10.294 13.608 -4.378 1.00 0.00 H new ATOM 0 HH22 ARG A 60 11.641 14.528 -3.698 1.00 0.00 H new ATOM 890 N GLU A 61 8.893 11.754 0.819 1.00 0.00 N ATOM 891 CA GLU A 61 9.328 12.888 1.627 1.00 0.00 C ATOM 892 C GLU A 61 9.060 12.634 3.108 1.00 0.00 C ATOM 893 O GLU A 61 9.884 12.959 3.962 1.00 0.00 O ATOM 894 CB GLU A 61 8.614 14.165 1.180 1.00 0.00 C ATOM 895 CG GLU A 61 9.181 14.764 -0.096 1.00 0.00 C ATOM 896 CD GLU A 61 8.139 15.517 -0.901 1.00 0.00 C ATOM 897 OE1 GLU A 61 7.056 14.947 -1.149 1.00 0.00 O ATOM 898 OE2 GLU A 61 8.407 16.675 -1.282 1.00 0.00 O ATOM 0 H GLU A 61 8.067 11.935 0.248 1.00 0.00 H new ATOM 0 HA GLU A 61 10.402 13.012 1.485 1.00 0.00 H new ATOM 0 HB2 GLU A 61 7.557 13.947 1.030 1.00 0.00 H new ATOM 0 HB3 GLU A 61 8.677 14.905 1.978 1.00 0.00 H new ATOM 0 HG2 GLU A 61 9.998 15.440 0.156 1.00 0.00 H new ATOM 0 HG3 GLU A 61 9.604 13.968 -0.710 1.00 0.00 H new ATOM 905 N GLU A 62 7.902 12.052 3.403 1.00 0.00 N ATOM 906 CA GLU A 62 7.525 11.757 4.780 1.00 0.00 C ATOM 907 C GLU A 62 8.526 10.801 5.425 1.00 0.00 C ATOM 908 O GLU A 62 8.958 11.009 6.559 1.00 0.00 O ATOM 909 CB GLU A 62 6.121 11.152 4.830 1.00 0.00 C ATOM 910 CG GLU A 62 5.752 10.580 6.188 1.00 0.00 C ATOM 911 CD GLU A 62 5.161 11.621 7.119 1.00 0.00 C ATOM 912 OE1 GLU A 62 4.172 12.274 6.726 1.00 0.00 O ATOM 913 OE2 GLU A 62 5.687 11.782 8.240 1.00 0.00 O ATOM 0 H GLU A 62 7.209 11.776 2.707 1.00 0.00 H new ATOM 0 HA GLU A 62 7.529 12.693 5.339 1.00 0.00 H new ATOM 0 HB2 GLU A 62 5.395 11.918 4.559 1.00 0.00 H new ATOM 0 HB3 GLU A 62 6.048 10.363 4.081 1.00 0.00 H new ATOM 0 HG2 GLU A 62 5.036 9.769 6.054 1.00 0.00 H new ATOM 0 HG3 GLU A 62 6.640 10.148 6.649 1.00 0.00 H new ATOM 920 N LEU A 63 8.888 9.753 4.694 1.00 0.00 N ATOM 921 CA LEU A 63 9.837 8.764 5.193 1.00 0.00 C ATOM 922 C LEU A 63 11.210 9.390 5.416 1.00 0.00 C ATOM 923 O LEU A 63 11.771 9.305 6.508 1.00 0.00 O ATOM 924 CB LEU A 63 9.950 7.596 4.211 1.00 0.00 C ATOM 925 CG LEU A 63 8.640 6.900 3.842 1.00 0.00 C ATOM 926 CD1 LEU A 63 8.881 5.834 2.785 1.00 0.00 C ATOM 927 CD2 LEU A 63 7.993 6.291 5.078 1.00 0.00 C ATOM 0 H LEU A 63 8.539 9.566 3.754 1.00 0.00 H new ATOM 0 HA LEU A 63 9.468 8.393 6.149 1.00 0.00 H new ATOM 0 HB2 LEU A 63 10.415 7.961 3.295 1.00 0.00 H new ATOM 0 HB3 LEU A 63 10.625 6.854 4.637 1.00 0.00 H new ATOM 0 HG LEU A 63 7.959 7.645 3.429 1.00 0.00 H new ATOM 0 HD11 LEU A 63 7.937 5.349 2.535 1.00 0.00 H new ATOM 0 HD12 LEU A 63 9.300 6.296 1.891 1.00 0.00 H new ATOM 0 HD13 LEU A 63 9.579 5.091 3.170 1.00 0.00 H new ATOM 0 HD21 LEU A 63 7.062 5.800 4.796 1.00 0.00 H new ATOM 0 HD22 LEU A 63 8.670 5.560 5.520 1.00 0.00 H new ATOM 0 HD23 LEU A 63 7.784 7.077 5.804 1.00 0.00 H new ATOM 939 N GLU A 64 11.744 10.021 4.375 1.00 0.00 N ATOM 940 CA GLU A 64 13.050 10.663 4.459 1.00 0.00 C ATOM 941 C GLU A 64 13.140 11.553 5.695 1.00 0.00 C ATOM 942 O GLU A 64 14.143 11.544 6.409 1.00 0.00 O ATOM 943 CB GLU A 64 13.318 11.490 3.200 1.00 0.00 C ATOM 944 CG GLU A 64 13.702 10.653 1.992 1.00 0.00 C ATOM 945 CD GLU A 64 14.255 11.490 0.854 1.00 0.00 C ATOM 946 OE1 GLU A 64 15.316 12.121 1.042 1.00 0.00 O ATOM 947 OE2 GLU A 64 13.626 11.512 -0.225 1.00 0.00 O ATOM 0 H GLU A 64 11.292 10.101 3.464 1.00 0.00 H new ATOM 0 HA GLU A 64 13.806 9.882 4.539 1.00 0.00 H new ATOM 0 HB2 GLU A 64 12.427 12.071 2.961 1.00 0.00 H new ATOM 0 HB3 GLU A 64 14.117 12.202 3.407 1.00 0.00 H new ATOM 0 HG2 GLU A 64 14.446 9.913 2.289 1.00 0.00 H new ATOM 0 HG3 GLU A 64 12.828 10.104 1.643 1.00 0.00 H new ATOM 954 N LYS A 65 12.085 12.322 5.941 1.00 0.00 N ATOM 955 CA LYS A 65 12.042 13.219 7.090 1.00 0.00 C ATOM 956 C LYS A 65 12.035 12.430 8.396 1.00 0.00 C ATOM 957 O LYS A 65 12.748 12.768 9.341 1.00 0.00 O ATOM 958 CB LYS A 65 10.805 14.116 7.018 1.00 0.00 C ATOM 959 CG LYS A 65 10.768 15.189 8.092 1.00 0.00 C ATOM 960 CD LYS A 65 9.590 16.130 7.900 1.00 0.00 C ATOM 961 CE LYS A 65 8.282 15.480 8.323 1.00 0.00 C ATOM 962 NZ LYS A 65 7.101 16.286 7.906 1.00 0.00 N ATOM 0 H LYS A 65 11.247 12.342 5.359 1.00 0.00 H new ATOM 0 HA LYS A 65 12.936 13.842 7.066 1.00 0.00 H new ATOM 0 HB2 LYS A 65 10.769 14.593 6.039 1.00 0.00 H new ATOM 0 HB3 LYS A 65 9.912 13.497 7.104 1.00 0.00 H new ATOM 0 HG2 LYS A 65 10.704 14.720 9.074 1.00 0.00 H new ATOM 0 HG3 LYS A 65 11.697 15.759 8.071 1.00 0.00 H new ATOM 0 HD2 LYS A 65 9.750 17.038 8.481 1.00 0.00 H new ATOM 0 HD3 LYS A 65 9.528 16.428 6.853 1.00 0.00 H new ATOM 0 HE2 LYS A 65 8.214 14.484 7.886 1.00 0.00 H new ATOM 0 HE3 LYS A 65 8.272 15.355 9.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 6.229 15.809 8.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 7.152 17.228 8.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 7.096 16.384 6.871 1.00 0.00 H new ATOM 976 N SER A 66 11.227 11.376 8.441 1.00 0.00 N ATOM 977 CA SER A 66 11.125 10.540 9.632 1.00 0.00 C ATOM 978 C SER A 66 12.453 9.847 9.923 1.00 0.00 C ATOM 979 O SER A 66 13.401 9.944 9.145 1.00 0.00 O ATOM 980 CB SER A 66 10.020 9.497 9.456 1.00 0.00 C ATOM 981 OG SER A 66 8.753 10.116 9.311 1.00 0.00 O ATOM 0 H SER A 66 10.633 11.080 7.666 1.00 0.00 H new ATOM 0 HA SER A 66 10.877 11.182 10.477 1.00 0.00 H new ATOM 0 HB2 SER A 66 10.231 8.883 8.580 1.00 0.00 H new ATOM 0 HB3 SER A 66 10.006 8.829 10.317 1.00 0.00 H new ATOM 0 HG SER A 66 8.669 10.480 8.405 1.00 0.00 H new ATOM 987 N GLY A 67 12.512 9.146 11.052 1.00 0.00 N ATOM 988 CA GLY A 67 13.727 8.446 11.427 1.00 0.00 C ATOM 989 C GLY A 67 14.033 7.282 10.506 1.00 0.00 C ATOM 990 O GLY A 67 15.185 7.070 10.124 1.00 0.00 O ATOM 0 H GLY A 67 11.741 9.051 11.713 1.00 0.00 H new ATOM 0 HA2 GLY A 67 14.564 9.145 11.415 1.00 0.00 H new ATOM 0 HA3 GLY A 67 13.631 8.081 12.450 1.00 0.00 H new ATOM 994 N HIS A 68 13.002 6.524 10.149 1.00 0.00 N ATOM 995 CA HIS A 68 13.167 5.374 9.268 1.00 0.00 C ATOM 996 C HIS A 68 14.237 5.646 8.215 1.00 0.00 C ATOM 997 O HIS A 68 14.435 6.786 7.797 1.00 0.00 O ATOM 998 CB HIS A 68 11.841 5.031 8.588 1.00 0.00 C ATOM 999 CG HIS A 68 10.718 4.794 9.550 1.00 0.00 C ATOM 1000 ND1 HIS A 68 10.864 4.066 10.713 1.00 0.00 N ATOM 1001 CD2 HIS A 68 9.426 5.194 9.519 1.00 0.00 C ATOM 1002 CE1 HIS A 68 9.710 4.028 11.353 1.00 0.00 C ATOM 1003 NE2 HIS A 68 8.820 4.705 10.650 1.00 0.00 N ATOM 0 H HIS A 68 12.043 6.685 10.456 1.00 0.00 H new ATOM 0 HA HIS A 68 13.486 4.526 9.874 1.00 0.00 H new ATOM 0 HB2 HIS A 68 11.567 5.843 7.915 1.00 0.00 H new ATOM 0 HB3 HIS A 68 11.977 4.141 7.974 1.00 0.00 H new ATOM 0 HD1 HIS A 68 11.728 3.626 11.029 1.00 0.00 H new ATOM 0 HD2 HIS A 68 8.958 5.788 8.748 1.00 0.00 H new ATOM 0 HE1 HIS A 68 9.525 3.528 12.292 1.00 0.00 H new ATOM 1011 N GLY A 69 14.925 4.590 7.791 1.00 0.00 N ATOM 1012 CA GLY A 69 15.967 4.736 6.791 1.00 0.00 C ATOM 1013 C GLY A 69 16.626 3.416 6.443 1.00 0.00 C ATOM 1014 O GLY A 69 16.943 3.161 5.282 1.00 0.00 O ATOM 0 H GLY A 69 14.779 3.636 8.122 1.00 0.00 H new ATOM 0 HA2 GLY A 69 15.541 5.175 5.889 1.00 0.00 H new ATOM 0 HA3 GLY A 69 16.723 5.431 7.157 1.00 0.00 H new ATOM 1018 N GLN A 70 16.834 2.577 7.452 1.00 0.00 N ATOM 1019 CA GLN A 70 17.463 1.277 7.246 1.00 0.00 C ATOM 1020 C GLN A 70 16.438 0.153 7.360 1.00 0.00 C ATOM 1021 O GLN A 70 16.376 -0.543 8.374 1.00 0.00 O ATOM 1022 CB GLN A 70 18.587 1.064 8.262 1.00 0.00 C ATOM 1023 CG GLN A 70 18.173 1.349 9.696 1.00 0.00 C ATOM 1024 CD GLN A 70 18.375 2.800 10.085 1.00 0.00 C ATOM 1025 OE1 GLN A 70 17.423 3.578 10.144 1.00 0.00 O ATOM 1026 NE2 GLN A 70 19.621 3.172 10.354 1.00 0.00 N ATOM 0 H GLN A 70 16.577 2.773 8.419 1.00 0.00 H new ATOM 0 HA GLN A 70 17.884 1.260 6.241 1.00 0.00 H new ATOM 0 HB2 GLN A 70 18.938 0.035 8.192 1.00 0.00 H new ATOM 0 HB3 GLN A 70 19.428 1.706 8.001 1.00 0.00 H new ATOM 0 HG2 GLN A 70 17.124 1.085 9.826 1.00 0.00 H new ATOM 0 HG3 GLN A 70 18.748 0.713 10.369 1.00 0.00 H new ATOM 0 HE21 GLN A 70 20.380 2.494 10.293 1.00 0.00 H new ATOM 0 HE22 GLN A 70 19.819 4.136 10.622 1.00 0.00 H new ATOM 1035 N SER A 71 15.636 -0.019 6.315 1.00 0.00 N ATOM 1036 CA SER A 71 14.611 -1.056 6.299 1.00 0.00 C ATOM 1037 C SER A 71 14.777 -1.966 5.086 1.00 0.00 C ATOM 1038 O SER A 71 14.065 -1.829 4.092 1.00 0.00 O ATOM 1039 CB SER A 71 13.217 -0.425 6.292 1.00 0.00 C ATOM 1040 OG SER A 71 12.213 -1.405 6.491 1.00 0.00 O ATOM 0 H SER A 71 15.676 0.547 5.467 1.00 0.00 H new ATOM 0 HA SER A 71 14.724 -1.658 7.200 1.00 0.00 H new ATOM 0 HB2 SER A 71 13.152 0.331 7.075 1.00 0.00 H new ATOM 0 HB3 SER A 71 13.050 0.084 5.343 1.00 0.00 H new ATOM 0 HG SER A 71 11.332 -0.977 6.484 1.00 0.00 H new