USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 474 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 61 GLN :FLIP amide:sc= -0.0954 F(o=-15,f=-13) USER MOD Set 1.2: A 64 HIS : no HE2:sc= -12.6! C(o=-13!,f=-15!) USER MOD Set 2.1: A 27 ASN :FLIP amide:sc= -3.49 F(o=-13!,f=-7.9) USER MOD Set 2.2: A 38 LYS NZ :NH3+ -166:sc= 0.236 (180deg=0) USER MOD Set 2.3: A 42 MET CE :methyl -157:sc= -4.63! (180deg=-6.64!) USER MOD Single : A 9 THR OG1 : rot -139:sc= -1.83 USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.839 USER MOD Single : A 13 MET CE :methyl -147:sc= -3.16! (180deg=-5.78!) USER MOD Single : A 17 ASN : amide:sc= -0.0127 K(o=-0.013,f=-1.9!) USER MOD Single : A 19 THR OG1 : rot 169:sc= 0.12 USER MOD Single : A 22 SER OG : rot 180:sc= -0.845 USER MOD Single : A 24 LYS NZ :NH3+ 147:sc= -0.414 (180deg=-1.86!) USER MOD Single : A 31 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.0164) USER MOD Single : A 33 THR OG1 : rot 170:sc= -3.01 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ -158:sc= 0.492 (180deg=0.235) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N ALA A 8 -5.495 -6.156 14.917 1.00 0.00 N ATOM 108 CA ALA A 8 -5.525 -5.019 14.017 1.00 0.00 C ATOM 109 C ALA A 8 -4.207 -4.745 13.287 1.00 0.00 C ATOM 110 O ALA A 8 -3.311 -5.587 13.245 1.00 0.00 O ATOM 111 CB ALA A 8 -5.990 -3.822 14.789 1.00 0.00 C ATOM 0 HA ALA A 8 -6.222 -5.256 13.213 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.020 -2.954 14.131 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.987 -4.011 15.187 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.301 -3.630 15.612 1.00 0.00 H new ATOM 117 N THR A 9 -4.138 -3.560 12.669 1.00 0.00 N ATOM 118 CA THR A 9 -2.980 -3.144 11.875 1.00 0.00 C ATOM 119 C THR A 9 -2.428 -1.788 12.306 1.00 0.00 C ATOM 120 O THR A 9 -3.170 -0.925 12.762 1.00 0.00 O ATOM 121 CB THR A 9 -3.411 -3.016 10.414 1.00 0.00 C ATOM 122 OG1 THR A 9 -4.762 -2.587 10.339 1.00 0.00 O ATOM 123 CG2 THR A 9 -3.293 -4.294 9.629 1.00 0.00 C ATOM 0 H THR A 9 -4.883 -2.865 12.706 1.00 0.00 H new ATOM 0 HA THR A 9 -2.204 -3.895 12.018 1.00 0.00 H new ATOM 0 HB THR A 9 -2.729 -2.288 9.974 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.223 -3.080 9.628 1.00 0.00 H new ATOM 0 HG21 THR A 9 -3.617 -4.122 8.603 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.255 -4.628 9.631 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.921 -5.060 10.084 1.00 0.00 H new ATOM 131 N THR A 10 -1.124 -1.598 12.115 1.00 0.00 N ATOM 132 CA THR A 10 -0.472 -0.337 12.429 1.00 0.00 C ATOM 133 C THR A 10 -0.863 0.672 11.377 1.00 0.00 C ATOM 134 O THR A 10 -1.212 0.297 10.257 1.00 0.00 O ATOM 135 CB THR A 10 1.050 -0.507 12.468 1.00 0.00 C ATOM 136 OG1 THR A 10 1.419 -1.836 12.144 1.00 0.00 O ATOM 137 CG2 THR A 10 1.652 -0.182 13.819 1.00 0.00 C ATOM 0 H THR A 10 -0.497 -2.310 11.741 1.00 0.00 H new ATOM 0 HA THR A 10 -0.789 0.007 13.414 1.00 0.00 H new ATOM 0 HB THR A 10 1.437 0.199 11.733 1.00 0.00 H new ATOM 0 HG1 THR A 10 2.395 -1.921 12.173 1.00 0.00 H new ATOM 0 HG21 THR A 10 2.732 -0.322 13.779 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.430 0.854 14.077 1.00 0.00 H new ATOM 0 HG23 THR A 10 1.228 -0.843 14.575 1.00 0.00 H new ATOM 145 N ALA A 11 -0.812 1.949 11.722 1.00 0.00 N ATOM 146 CA ALA A 11 -1.171 2.985 10.773 1.00 0.00 C ATOM 147 C ALA A 11 -0.517 2.686 9.434 1.00 0.00 C ATOM 148 O ALA A 11 -1.112 2.863 8.373 1.00 0.00 O ATOM 149 CB ALA A 11 -0.744 4.350 11.291 1.00 0.00 C ATOM 0 H ALA A 11 -0.529 2.288 12.641 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.253 3.001 10.644 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.021 5.117 10.567 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.241 4.551 12.240 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.336 4.362 11.437 1.00 0.00 H new ATOM 155 N PHE A 12 0.731 2.253 9.515 1.00 0.00 N ATOM 156 CA PHE A 12 1.543 1.939 8.342 1.00 0.00 C ATOM 157 C PHE A 12 1.190 0.597 7.708 1.00 0.00 C ATOM 158 O PHE A 12 1.358 0.404 6.506 1.00 0.00 O ATOM 159 CB PHE A 12 3.003 1.890 8.786 1.00 0.00 C ATOM 160 CG PHE A 12 3.998 1.850 7.663 1.00 0.00 C ATOM 161 CD1 PHE A 12 4.098 0.736 6.844 1.00 0.00 C ATOM 162 CD2 PHE A 12 4.845 2.921 7.435 1.00 0.00 C ATOM 163 CE1 PHE A 12 5.022 0.693 5.817 1.00 0.00 C ATOM 164 CE2 PHE A 12 5.771 2.884 6.412 1.00 0.00 C ATOM 165 CZ PHE A 12 5.859 1.769 5.601 1.00 0.00 C ATOM 0 H PHE A 12 1.216 2.107 10.401 1.00 0.00 H new ATOM 0 HA PHE A 12 1.356 2.709 7.593 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.210 2.762 9.406 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.149 1.011 9.414 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.446 -0.109 7.010 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.781 3.796 8.065 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.089 -0.180 5.185 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.426 3.726 6.246 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.582 1.739 4.799 1.00 0.00 H new ATOM 175 N MET A 13 0.765 -0.346 8.529 1.00 0.00 N ATOM 176 CA MET A 13 0.465 -1.688 8.052 1.00 0.00 C ATOM 177 C MET A 13 -0.990 -1.865 7.644 1.00 0.00 C ATOM 178 O MET A 13 -1.342 -2.891 7.061 1.00 0.00 O ATOM 179 CB MET A 13 0.823 -2.720 9.121 1.00 0.00 C ATOM 180 CG MET A 13 2.270 -3.187 9.067 1.00 0.00 C ATOM 181 SD MET A 13 2.731 -3.895 7.470 1.00 0.00 S ATOM 182 CE MET A 13 1.164 -4.560 6.910 1.00 0.00 C ATOM 0 H MET A 13 0.619 -0.210 9.529 1.00 0.00 H new ATOM 0 HA MET A 13 1.072 -1.841 7.160 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.626 -2.293 10.104 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.168 -3.584 9.011 1.00 0.00 H new ATOM 0 HG2 MET A 13 2.925 -2.344 9.286 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.435 -3.930 9.847 1.00 0.00 H new ATOM 0 HE1 MET A 13 1.340 -5.462 6.323 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.543 -4.803 7.772 1.00 0.00 H new ATOM 0 HE3 MET A 13 0.654 -3.820 6.293 1.00 0.00 H new ATOM 192 N LEU A 14 -1.833 -0.867 7.879 1.00 0.00 N ATOM 193 CA LEU A 14 -3.215 -0.963 7.445 1.00 0.00 C ATOM 194 C LEU A 14 -3.375 -0.243 6.120 1.00 0.00 C ATOM 195 O LEU A 14 -4.199 -0.615 5.284 1.00 0.00 O ATOM 196 CB LEU A 14 -4.181 -0.487 8.556 1.00 0.00 C ATOM 197 CG LEU A 14 -4.899 0.881 8.450 1.00 0.00 C ATOM 198 CD1 LEU A 14 -4.624 1.684 9.693 1.00 0.00 C ATOM 199 CD2 LEU A 14 -4.512 1.712 7.251 1.00 0.00 C ATOM 0 H LEU A 14 -1.588 -0.000 8.358 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.487 -2.004 7.269 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.955 -1.248 8.655 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.618 -0.482 9.489 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.957 0.646 8.333 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.128 2.648 9.622 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.994 1.144 10.564 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.550 1.842 9.794 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.067 2.650 7.264 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.443 1.922 7.284 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.746 1.165 6.338 1.00 0.00 H new ATOM 211 N TRP A 15 -2.560 0.801 5.937 1.00 0.00 N ATOM 212 CA TRP A 15 -2.586 1.589 4.722 1.00 0.00 C ATOM 213 C TRP A 15 -1.804 0.865 3.665 1.00 0.00 C ATOM 214 O TRP A 15 -2.220 0.781 2.516 1.00 0.00 O ATOM 215 CB TRP A 15 -1.986 2.981 4.948 1.00 0.00 C ATOM 216 CG TRP A 15 -1.175 3.476 3.782 1.00 0.00 C ATOM 217 CD1 TRP A 15 -1.589 4.323 2.794 1.00 0.00 C ATOM 218 CD2 TRP A 15 0.184 3.137 3.475 1.00 0.00 C ATOM 219 NE1 TRP A 15 -0.571 4.534 1.895 1.00 0.00 N ATOM 220 CE2 TRP A 15 0.529 3.815 2.291 1.00 0.00 C ATOM 221 CE3 TRP A 15 1.148 2.325 4.086 1.00 0.00 C ATOM 222 CZ2 TRP A 15 1.797 3.698 1.716 1.00 0.00 C ATOM 223 CZ3 TRP A 15 2.394 2.223 3.498 1.00 0.00 C ATOM 224 CH2 TRP A 15 2.692 2.903 2.340 1.00 0.00 C ATOM 0 H TRP A 15 -1.874 1.113 6.625 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.621 1.720 4.408 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -2.791 3.688 5.148 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.355 2.957 5.836 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -2.573 4.763 2.729 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.624 5.128 1.068 1.00 0.00 H new ATOM 0 HE3 TRP A 15 0.922 1.790 4.997 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 2.051 4.223 0.807 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 3.147 1.599 3.955 1.00 0.00 H new ATOM 0 HH2 TRP A 15 3.679 2.797 1.914 1.00 0.00 H new ATOM 235 N LEU A 16 -0.682 0.300 4.075 1.00 0.00 N ATOM 236 CA LEU A 16 0.125 -0.455 3.152 1.00 0.00 C ATOM 237 C LEU A 16 -0.684 -1.624 2.653 1.00 0.00 C ATOM 238 O LEU A 16 -0.391 -2.200 1.633 1.00 0.00 O ATOM 239 CB LEU A 16 1.411 -0.972 3.785 1.00 0.00 C ATOM 240 CG LEU A 16 2.293 -1.743 2.805 1.00 0.00 C ATOM 241 CD1 LEU A 16 2.825 -0.803 1.746 1.00 0.00 C ATOM 242 CD2 LEU A 16 3.442 -2.435 3.524 1.00 0.00 C ATOM 0 H LEU A 16 -0.319 0.352 5.027 1.00 0.00 H new ATOM 0 HA LEU A 16 0.410 0.209 2.336 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.975 -0.130 4.187 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.161 -1.619 4.626 1.00 0.00 H new ATOM 0 HG LEU A 16 1.686 -2.514 2.330 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.454 -1.358 1.049 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.991 -0.355 1.205 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.414 -0.017 2.219 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.052 -2.975 2.800 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.055 -1.690 4.031 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.043 -3.136 4.257 1.00 0.00 H new ATOM 254 N ASN A 17 -1.716 -1.971 3.379 1.00 0.00 N ATOM 255 CA ASN A 17 -2.569 -3.065 3.009 1.00 0.00 C ATOM 256 C ASN A 17 -3.447 -2.687 1.817 1.00 0.00 C ATOM 257 O ASN A 17 -3.427 -3.317 0.730 1.00 0.00 O ATOM 258 CB ASN A 17 -3.454 -3.366 4.236 1.00 0.00 C ATOM 259 CG ASN A 17 -3.363 -4.801 4.702 1.00 0.00 C ATOM 260 OD1 ASN A 17 -3.313 -5.730 3.897 1.00 0.00 O ATOM 261 ND2 ASN A 17 -3.343 -4.984 6.017 1.00 0.00 N ATOM 0 H ASN A 17 -1.986 -1.501 4.243 1.00 0.00 H new ATOM 0 HA ASN A 17 -1.978 -3.933 2.718 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.165 -2.707 5.054 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.491 -3.136 3.992 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.284 -5.928 6.400 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.387 -4.181 6.644 1.00 0.00 H new ATOM 268 N ASP A 18 -4.132 -1.575 2.017 1.00 0.00 N ATOM 269 CA ASP A 18 -5.006 -1.017 1.015 1.00 0.00 C ATOM 270 C ASP A 18 -4.226 -0.315 -0.064 1.00 0.00 C ATOM 271 O ASP A 18 -4.691 -0.189 -1.197 1.00 0.00 O ATOM 272 CB ASP A 18 -6.003 -0.052 1.653 1.00 0.00 C ATOM 273 CG ASP A 18 -7.418 -0.269 1.155 1.00 0.00 C ATOM 274 OD1 ASP A 18 -7.744 0.232 0.058 1.00 0.00 O ATOM 275 OD2 ASP A 18 -8.200 -0.939 1.861 1.00 0.00 O ATOM 0 H ASP A 18 -4.094 -1.037 2.883 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.552 -1.841 0.556 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.979 -0.173 2.736 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.699 0.973 1.440 1.00 0.00 H new ATOM 280 N THR A 19 -3.043 0.157 0.281 1.00 0.00 N ATOM 281 CA THR A 19 -2.210 0.856 -0.659 1.00 0.00 C ATOM 282 C THR A 19 -1.089 -0.024 -1.178 1.00 0.00 C ATOM 283 O THR A 19 -0.615 0.209 -2.272 1.00 0.00 O ATOM 284 CB THR A 19 -1.648 2.092 0.014 1.00 0.00 C ATOM 285 OG1 THR A 19 -2.294 3.263 -0.450 1.00 0.00 O ATOM 286 CG2 THR A 19 -0.160 2.282 -0.162 1.00 0.00 C ATOM 0 H THR A 19 -2.642 0.064 1.214 1.00 0.00 H new ATOM 0 HA THR A 19 -2.814 1.142 -1.520 1.00 0.00 H new ATOM 0 HB THR A 19 -1.837 1.928 1.075 1.00 0.00 H new ATOM 0 HG1 THR A 19 -2.042 4.022 0.116 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.154 3.190 0.352 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.368 1.426 0.258 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.073 2.367 -1.223 1.00 0.00 H new ATOM 294 N ARG A 20 -0.673 -1.051 -0.420 1.00 0.00 N ATOM 295 CA ARG A 20 0.387 -1.934 -0.911 1.00 0.00 C ATOM 296 C ARG A 20 -0.079 -2.498 -2.204 1.00 0.00 C ATOM 297 O ARG A 20 0.680 -2.625 -3.166 1.00 0.00 O ATOM 298 CB ARG A 20 0.735 -3.080 0.043 1.00 0.00 C ATOM 299 CG ARG A 20 -0.179 -4.288 -0.073 1.00 0.00 C ATOM 300 CD ARG A 20 0.437 -5.505 0.593 1.00 0.00 C ATOM 301 NE ARG A 20 -0.452 -6.088 1.593 1.00 0.00 N ATOM 302 CZ ARG A 20 -0.346 -7.338 2.042 1.00 0.00 C ATOM 303 NH1 ARG A 20 0.611 -8.137 1.585 1.00 0.00 N ATOM 304 NH2 ARG A 20 -1.197 -7.788 2.954 1.00 0.00 N ATOM 0 H ARG A 20 -1.041 -1.283 0.503 1.00 0.00 H new ATOM 0 HA ARG A 20 1.298 -1.344 -1.010 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.761 -3.396 -0.146 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.699 -2.709 1.067 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -1.141 -4.065 0.388 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -0.371 -4.503 -1.124 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.672 -6.253 -0.164 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.378 -5.223 1.065 1.00 0.00 H new ATOM 0 HE ARG A 20 -1.198 -5.504 1.970 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.270 -7.795 0.886 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.687 -9.093 1.933 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.932 -7.177 3.311 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.117 -8.745 3.298 1.00 0.00 H new ATOM 318 N GLU A 21 -1.370 -2.776 -2.241 1.00 0.00 N ATOM 319 CA GLU A 21 -1.945 -3.264 -3.482 1.00 0.00 C ATOM 320 C GLU A 21 -1.743 -2.168 -4.528 1.00 0.00 C ATOM 321 O GLU A 21 -1.418 -2.424 -5.689 1.00 0.00 O ATOM 322 CB GLU A 21 -3.432 -3.593 -3.317 1.00 0.00 C ATOM 323 CG GLU A 21 -4.298 -2.377 -3.043 1.00 0.00 C ATOM 324 CD GLU A 21 -5.657 -2.742 -2.478 1.00 0.00 C ATOM 325 OE1 GLU A 21 -5.701 -3.483 -1.472 1.00 0.00 O ATOM 326 OE2 GLU A 21 -6.675 -2.289 -3.039 1.00 0.00 O ATOM 0 H GLU A 21 -2.019 -2.678 -1.460 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.457 -4.189 -3.789 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.789 -4.086 -4.221 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -3.549 -4.304 -2.499 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.783 -1.719 -2.343 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.432 -1.816 -3.968 1.00 0.00 H new ATOM 333 N SER A 22 -1.960 -0.936 -4.071 1.00 0.00 N ATOM 334 CA SER A 22 -1.835 0.244 -4.915 1.00 0.00 C ATOM 335 C SER A 22 -0.381 0.501 -5.315 1.00 0.00 C ATOM 336 O SER A 22 -0.105 1.257 -6.247 1.00 0.00 O ATOM 337 CB SER A 22 -2.404 1.470 -4.201 1.00 0.00 C ATOM 338 OG SER A 22 -3.657 1.178 -3.605 1.00 0.00 O ATOM 0 H SER A 22 -2.226 -0.731 -3.108 1.00 0.00 H new ATOM 0 HA SER A 22 -2.406 0.059 -5.825 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.704 1.807 -3.437 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.518 2.288 -4.912 1.00 0.00 H new ATOM 0 HG SER A 22 -3.999 1.978 -3.153 1.00 0.00 H new ATOM 344 N ILE A 23 0.538 -0.118 -4.588 1.00 0.00 N ATOM 345 CA ILE A 23 1.957 0.054 -4.846 1.00 0.00 C ATOM 346 C ILE A 23 2.406 -0.813 -5.990 1.00 0.00 C ATOM 347 O ILE A 23 3.195 -0.385 -6.834 1.00 0.00 O ATOM 348 CB ILE A 23 2.802 -0.282 -3.614 1.00 0.00 C ATOM 349 CG1 ILE A 23 2.205 0.396 -2.399 1.00 0.00 C ATOM 350 CG2 ILE A 23 4.242 0.156 -3.826 1.00 0.00 C ATOM 351 CD1 ILE A 23 3.052 0.296 -1.150 1.00 0.00 C ATOM 0 H ILE A 23 0.324 -0.745 -3.813 1.00 0.00 H new ATOM 0 HA ILE A 23 2.102 1.104 -5.100 1.00 0.00 H new ATOM 0 HB ILE A 23 2.801 -1.360 -3.454 1.00 0.00 H new ATOM 0 HG12 ILE A 23 2.041 1.449 -2.629 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.228 -0.042 -2.197 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.831 -0.089 -2.942 1.00 0.00 H new ATOM 0 HG22 ILE A 23 4.656 -0.360 -4.692 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.274 1.232 -3.996 1.00 0.00 H new ATOM 0 HD11 ILE A 23 2.551 0.808 -0.328 1.00 0.00 H new ATOM 0 HD12 ILE A 23 3.195 -0.753 -0.891 1.00 0.00 H new ATOM 0 HD13 ILE A 23 4.021 0.761 -1.330 1.00 0.00 H new ATOM 363 N LYS A 24 1.909 -2.038 -6.024 1.00 0.00 N ATOM 364 CA LYS A 24 2.288 -2.935 -7.086 1.00 0.00 C ATOM 365 C LYS A 24 1.661 -2.488 -8.402 1.00 0.00 C ATOM 366 O LYS A 24 2.227 -2.697 -9.472 1.00 0.00 O ATOM 367 CB LYS A 24 1.917 -4.378 -6.761 1.00 0.00 C ATOM 368 CG LYS A 24 3.028 -5.364 -7.080 1.00 0.00 C ATOM 369 CD LYS A 24 3.932 -5.600 -5.878 1.00 0.00 C ATOM 370 CE LYS A 24 3.907 -7.058 -5.439 1.00 0.00 C ATOM 371 NZ LYS A 24 3.953 -7.992 -6.598 1.00 0.00 N ATOM 0 H LYS A 24 1.256 -2.422 -5.341 1.00 0.00 H new ATOM 0 HA LYS A 24 3.373 -2.899 -7.189 1.00 0.00 H new ATOM 0 HB2 LYS A 24 1.665 -4.453 -5.703 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.023 -4.652 -7.322 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.594 -6.311 -7.400 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.621 -4.987 -7.913 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.953 -5.311 -6.127 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.614 -4.965 -5.052 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.755 -7.253 -4.783 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.004 -7.246 -4.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 4.472 -8.852 -6.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.984 -8.246 -6.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.435 -7.531 -7.396 1.00 0.00 H new ATOM 385 N ARG A 25 0.504 -1.837 -8.316 1.00 0.00 N ATOM 386 CA ARG A 25 -0.162 -1.324 -9.510 1.00 0.00 C ATOM 387 C ARG A 25 0.612 -0.109 -10.006 1.00 0.00 C ATOM 388 O ARG A 25 0.957 0.001 -11.182 1.00 0.00 O ATOM 389 CB ARG A 25 -1.612 -0.943 -9.201 1.00 0.00 C ATOM 390 CG ARG A 25 -2.617 -2.020 -9.579 1.00 0.00 C ATOM 391 CD ARG A 25 -3.370 -2.535 -8.362 1.00 0.00 C ATOM 392 NE ARG A 25 -4.484 -1.663 -7.997 1.00 0.00 N ATOM 393 CZ ARG A 25 -5.450 -2.009 -7.150 1.00 0.00 C ATOM 394 NH1 ARG A 25 -5.444 -3.207 -6.579 1.00 0.00 N ATOM 395 NH2 ARG A 25 -6.426 -1.155 -6.873 1.00 0.00 N ATOM 0 H ARG A 25 0.012 -1.653 -7.442 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.181 -2.095 -10.280 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.704 -0.729 -8.136 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.859 -0.024 -9.733 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.326 -1.619 -10.303 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.099 -2.847 -10.064 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.746 -3.537 -8.566 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.683 -2.618 -7.519 1.00 0.00 H new ATOM 0 HE ARG A 25 -4.524 -0.734 -8.416 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.696 -3.868 -6.789 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.187 -3.467 -5.930 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.436 -0.233 -7.309 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.167 -1.420 -6.224 1.00 0.00 H new ATOM 409 N GLU A 26 0.906 0.781 -9.064 1.00 0.00 N ATOM 410 CA GLU A 26 1.673 1.983 -9.341 1.00 0.00 C ATOM 411 C GLU A 26 3.088 1.593 -9.752 1.00 0.00 C ATOM 412 O GLU A 26 3.846 2.407 -10.278 1.00 0.00 O ATOM 413 CB GLU A 26 1.711 2.894 -8.112 1.00 0.00 C ATOM 414 CG GLU A 26 0.360 3.497 -7.762 1.00 0.00 C ATOM 415 CD GLU A 26 0.243 4.948 -8.182 1.00 0.00 C ATOM 416 OE1 GLU A 26 0.224 5.214 -9.402 1.00 0.00 O ATOM 417 OE2 GLU A 26 0.170 5.821 -7.290 1.00 0.00 O ATOM 0 H GLU A 26 0.618 0.687 -8.090 1.00 0.00 H new ATOM 0 HA GLU A 26 1.196 2.531 -10.154 1.00 0.00 H new ATOM 0 HB2 GLU A 26 2.078 2.324 -7.258 1.00 0.00 H new ATOM 0 HB3 GLU A 26 2.425 3.699 -8.288 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -0.428 2.918 -8.244 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.199 3.420 -6.687 1.00 0.00 H new ATOM 424 N ASN A 27 3.417 0.319 -9.529 1.00 0.00 N ATOM 425 CA ASN A 27 4.709 -0.225 -9.887 1.00 0.00 C ATOM 426 C ASN A 27 4.609 -1.742 -10.008 1.00 0.00 C ATOM 427 O ASN A 27 4.942 -2.471 -9.075 1.00 0.00 O ATOM 428 CB ASN A 27 5.774 0.160 -8.859 1.00 0.00 C ATOM 429 CG ASN A 27 5.855 1.657 -8.636 1.00 0.00 C ATOM 430 OD1 ASN A 27 5.004 2.171 -7.756 1.00 0.00 O flip ATOM 431 ND2 ASN A 27 6.673 2.344 -9.246 1.00 0.00 N flip ATOM 0 H ASN A 27 2.788 -0.357 -9.095 1.00 0.00 H new ATOM 0 HA ASN A 27 5.009 0.194 -10.847 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.555 -0.333 -7.912 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.745 -0.207 -9.192 1.00 0.00 H new ATOM 0 HD21 ASN A 27 7.309 1.907 -9.914 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.716 3.350 -9.084 1.00 0.00 H new ATOM 438 N PRO A 28 4.123 -2.241 -11.163 1.00 0.00 N ATOM 439 CA PRO A 28 3.956 -3.681 -11.396 1.00 0.00 C ATOM 440 C PRO A 28 5.267 -4.402 -11.665 1.00 0.00 C ATOM 441 O PRO A 28 5.281 -5.533 -12.148 1.00 0.00 O ATOM 442 CB PRO A 28 3.050 -3.733 -12.625 1.00 0.00 C ATOM 443 CG PRO A 28 3.351 -2.475 -13.365 1.00 0.00 C ATOM 444 CD PRO A 28 3.679 -1.440 -12.321 1.00 0.00 C ATOM 0 HA PRO A 28 3.548 -4.184 -10.520 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.259 -4.612 -13.235 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.999 -3.785 -12.341 1.00 0.00 H new ATOM 0 HG2 PRO A 28 4.188 -2.617 -14.049 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.497 -2.164 -13.967 1.00 0.00 H new ATOM 0 HD2 PRO A 28 4.461 -0.761 -12.662 1.00 0.00 H new ATOM 0 HD3 PRO A 28 2.810 -0.829 -12.076 1.00 0.00 H new ATOM 452 N GLY A 29 6.361 -3.742 -11.339 1.00 0.00 N ATOM 453 CA GLY A 29 7.669 -4.325 -11.535 1.00 0.00 C ATOM 454 C GLY A 29 8.495 -4.297 -10.268 1.00 0.00 C ATOM 455 O GLY A 29 9.724 -4.346 -10.322 1.00 0.00 O ATOM 0 H GLY A 29 6.368 -2.804 -10.938 1.00 0.00 H new ATOM 0 HA2 GLY A 29 7.560 -5.355 -11.875 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.193 -3.784 -12.322 1.00 0.00 H new ATOM 459 N ILE A 30 7.823 -4.217 -9.120 1.00 0.00 N ATOM 460 CA ILE A 30 8.505 -4.183 -7.846 1.00 0.00 C ATOM 461 C ILE A 30 8.447 -5.540 -7.168 1.00 0.00 C ATOM 462 O ILE A 30 8.341 -6.575 -7.827 1.00 0.00 O ATOM 463 CB ILE A 30 7.906 -3.099 -6.916 1.00 0.00 C ATOM 464 CG1 ILE A 30 6.601 -3.568 -6.248 1.00 0.00 C ATOM 465 CG2 ILE A 30 7.665 -1.829 -7.699 1.00 0.00 C ATOM 466 CD1 ILE A 30 5.873 -2.474 -5.491 1.00 0.00 C ATOM 0 H ILE A 30 6.806 -4.175 -9.056 1.00 0.00 H new ATOM 0 HA ILE A 30 9.548 -3.930 -8.039 1.00 0.00 H new ATOM 0 HB ILE A 30 8.627 -2.908 -6.121 1.00 0.00 H new ATOM 0 HG12 ILE A 30 5.937 -3.971 -7.013 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.828 -4.383 -5.561 1.00 0.00 H new ATOM 0 HG21 ILE A 30 7.244 -1.070 -7.040 1.00 0.00 H new ATOM 0 HG22 ILE A 30 8.609 -1.470 -8.109 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.969 -2.030 -8.513 1.00 0.00 H new ATOM 0 HD11 ILE A 30 4.964 -2.881 -5.048 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.518 -2.086 -4.703 1.00 0.00 H new ATOM 0 HD13 ILE A 30 5.613 -1.668 -6.177 1.00 0.00 H new ATOM 478 N LYS A 31 8.525 -5.524 -5.853 1.00 0.00 N ATOM 479 CA LYS A 31 8.494 -6.720 -5.072 1.00 0.00 C ATOM 480 C LYS A 31 8.161 -6.387 -3.634 1.00 0.00 C ATOM 481 O LYS A 31 8.317 -5.255 -3.185 1.00 0.00 O ATOM 482 CB LYS A 31 9.839 -7.433 -5.196 1.00 0.00 C ATOM 483 CG LYS A 31 10.896 -7.017 -4.176 1.00 0.00 C ATOM 484 CD LYS A 31 11.284 -8.176 -3.267 1.00 0.00 C ATOM 485 CE LYS A 31 11.753 -9.385 -4.065 1.00 0.00 C ATOM 486 NZ LYS A 31 10.995 -10.616 -3.705 1.00 0.00 N ATOM 0 H LYS A 31 8.612 -4.669 -5.303 1.00 0.00 H new ATOM 0 HA LYS A 31 7.718 -7.392 -5.439 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.672 -8.506 -5.104 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.234 -7.256 -6.196 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.781 -6.650 -4.697 1.00 0.00 H new ATOM 0 HG3 LYS A 31 10.516 -6.192 -3.573 1.00 0.00 H new ATOM 0 HD2 LYS A 31 12.076 -7.858 -2.589 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.430 -8.456 -2.650 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.636 -9.185 -5.130 1.00 0.00 H new ATOM 0 HE3 LYS A 31 12.816 -9.548 -3.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 11.367 -11.423 -4.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 11.100 -10.803 -2.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.989 -10.483 -3.931 1.00 0.00 H new ATOM 500 N VAL A 32 7.710 -7.395 -2.933 1.00 0.00 N ATOM 501 CA VAL A 32 7.344 -7.312 -1.535 1.00 0.00 C ATOM 502 C VAL A 32 8.204 -6.322 -0.743 1.00 0.00 C ATOM 503 O VAL A 32 7.741 -5.702 0.213 1.00 0.00 O ATOM 504 CB VAL A 32 7.489 -8.715 -0.917 1.00 0.00 C ATOM 505 CG1 VAL A 32 7.835 -9.743 -1.986 1.00 0.00 C ATOM 506 CG2 VAL A 32 8.536 -8.738 0.180 1.00 0.00 C ATOM 0 H VAL A 32 7.582 -8.327 -3.328 1.00 0.00 H new ATOM 0 HA VAL A 32 6.318 -6.948 -1.481 1.00 0.00 H new ATOM 0 HB VAL A 32 6.527 -8.973 -0.473 1.00 0.00 H new ATOM 0 HG11 VAL A 32 7.933 -10.727 -1.527 1.00 0.00 H new ATOM 0 HG12 VAL A 32 7.044 -9.769 -2.735 1.00 0.00 H new ATOM 0 HG13 VAL A 32 8.777 -9.470 -2.462 1.00 0.00 H new ATOM 0 HG21 VAL A 32 8.610 -9.745 0.592 1.00 0.00 H new ATOM 0 HG22 VAL A 32 9.501 -8.443 -0.232 1.00 0.00 H new ATOM 0 HG23 VAL A 32 8.251 -8.043 0.970 1.00 0.00 H new ATOM 516 N THR A 33 9.462 -6.219 -1.132 1.00 0.00 N ATOM 517 CA THR A 33 10.417 -5.346 -0.445 1.00 0.00 C ATOM 518 C THR A 33 10.304 -3.886 -0.876 1.00 0.00 C ATOM 519 O THR A 33 10.603 -2.981 -0.094 1.00 0.00 O ATOM 520 CB THR A 33 11.845 -5.839 -0.675 1.00 0.00 C ATOM 521 OG1 THR A 33 12.186 -5.768 -2.047 1.00 0.00 O ATOM 522 CG2 THR A 33 12.064 -7.263 -0.213 1.00 0.00 C ATOM 0 H THR A 33 9.855 -6.729 -1.923 1.00 0.00 H new ATOM 0 HA THR A 33 10.172 -5.391 0.616 1.00 0.00 H new ATOM 0 HB THR A 33 12.480 -5.181 -0.081 1.00 0.00 H new ATOM 0 HG1 THR A 33 13.146 -5.932 -2.154 1.00 0.00 H new ATOM 0 HG21 THR A 33 13.097 -7.553 -0.404 1.00 0.00 H new ATOM 0 HG22 THR A 33 11.859 -7.335 0.855 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.394 -7.929 -0.757 1.00 0.00 H new ATOM 530 N GLU A 34 9.836 -3.644 -2.092 1.00 0.00 N ATOM 531 CA GLU A 34 9.662 -2.282 -2.571 1.00 0.00 C ATOM 532 C GLU A 34 8.271 -1.789 -2.200 1.00 0.00 C ATOM 533 O GLU A 34 8.004 -0.593 -2.186 1.00 0.00 O ATOM 534 CB GLU A 34 9.867 -2.221 -4.089 1.00 0.00 C ATOM 535 CG GLU A 34 9.259 -0.993 -4.757 1.00 0.00 C ATOM 536 CD GLU A 34 10.205 0.191 -4.771 1.00 0.00 C ATOM 537 OE1 GLU A 34 11.020 0.312 -3.831 1.00 0.00 O ATOM 538 OE2 GLU A 34 10.133 0.999 -5.720 1.00 0.00 O ATOM 0 H GLU A 34 9.572 -4.368 -2.760 1.00 0.00 H new ATOM 0 HA GLU A 34 10.405 -1.638 -2.102 1.00 0.00 H new ATOM 0 HB2 GLU A 34 10.936 -2.243 -4.300 1.00 0.00 H new ATOM 0 HB3 GLU A 34 9.435 -3.115 -4.538 1.00 0.00 H new ATOM 0 HG2 GLU A 34 8.979 -1.242 -5.781 1.00 0.00 H new ATOM 0 HG3 GLU A 34 8.343 -0.716 -4.235 1.00 0.00 H new ATOM 545 N ILE A 35 7.391 -2.725 -1.886 1.00 0.00 N ATOM 546 CA ILE A 35 6.044 -2.380 -1.497 1.00 0.00 C ATOM 547 C ILE A 35 6.064 -1.814 -0.091 1.00 0.00 C ATOM 548 O ILE A 35 5.497 -0.754 0.186 1.00 0.00 O ATOM 549 CB ILE A 35 5.116 -3.606 -1.529 1.00 0.00 C ATOM 550 CG1 ILE A 35 5.240 -4.342 -2.861 1.00 0.00 C ATOM 551 CG2 ILE A 35 3.680 -3.186 -1.290 1.00 0.00 C ATOM 552 CD1 ILE A 35 4.736 -5.766 -2.800 1.00 0.00 C ATOM 0 H ILE A 35 7.589 -3.726 -1.894 1.00 0.00 H new ATOM 0 HA ILE A 35 5.663 -1.644 -2.205 1.00 0.00 H new ATOM 0 HB ILE A 35 5.418 -4.286 -0.732 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.683 -3.798 -3.623 1.00 0.00 H new ATOM 0 HG13 ILE A 35 6.285 -4.346 -3.172 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.035 -4.064 -1.316 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.599 -2.705 -0.315 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.371 -2.487 -2.067 1.00 0.00 H new ATOM 0 HD11 ILE A 35 4.851 -6.235 -3.777 1.00 0.00 H new ATOM 0 HD12 ILE A 35 5.310 -6.324 -2.060 1.00 0.00 H new ATOM 0 HD13 ILE A 35 3.683 -5.768 -2.519 1.00 0.00 H new ATOM 564 N ALA A 36 6.738 -2.538 0.791 1.00 0.00 N ATOM 565 CA ALA A 36 6.857 -2.138 2.178 1.00 0.00 C ATOM 566 C ALA A 36 7.823 -0.968 2.347 1.00 0.00 C ATOM 567 O ALA A 36 7.731 -0.218 3.318 1.00 0.00 O ATOM 568 CB ALA A 36 7.305 -3.319 3.027 1.00 0.00 C ATOM 0 H ALA A 36 7.213 -3.412 0.564 1.00 0.00 H new ATOM 0 HA ALA A 36 5.875 -1.806 2.514 1.00 0.00 H new ATOM 0 HB1 ALA A 36 7.391 -3.007 4.068 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.572 -4.122 2.948 1.00 0.00 H new ATOM 0 HB3 ALA A 36 8.273 -3.675 2.674 1.00 0.00 H new ATOM 574 N LYS A 37 8.758 -0.822 1.411 1.00 0.00 N ATOM 575 CA LYS A 37 9.741 0.251 1.487 1.00 0.00 C ATOM 576 C LYS A 37 9.274 1.500 0.745 1.00 0.00 C ATOM 577 O LYS A 37 9.271 2.604 1.305 1.00 0.00 O ATOM 578 CB LYS A 37 11.081 -0.218 0.916 1.00 0.00 C ATOM 579 CG LYS A 37 12.246 0.687 1.277 1.00 0.00 C ATOM 580 CD LYS A 37 13.406 0.514 0.309 1.00 0.00 C ATOM 581 CE LYS A 37 14.745 0.657 1.014 1.00 0.00 C ATOM 582 NZ LYS A 37 15.331 -0.666 1.368 1.00 0.00 N ATOM 0 H LYS A 37 8.854 -1.429 0.597 1.00 0.00 H new ATOM 0 HA LYS A 37 9.862 0.510 2.539 1.00 0.00 H new ATOM 0 HB2 LYS A 37 11.288 -1.225 1.278 1.00 0.00 H new ATOM 0 HB3 LYS A 37 11.002 -0.280 -0.169 1.00 0.00 H new ATOM 0 HG2 LYS A 37 11.917 1.726 1.270 1.00 0.00 H new ATOM 0 HG3 LYS A 37 12.580 0.465 2.291 1.00 0.00 H new ATOM 0 HD2 LYS A 37 13.345 -0.467 -0.163 1.00 0.00 H new ATOM 0 HD3 LYS A 37 13.331 1.255 -0.486 1.00 0.00 H new ATOM 0 HE2 LYS A 37 15.437 1.200 0.371 1.00 0.00 H new ATOM 0 HE3 LYS A 37 14.617 1.251 1.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 16.243 -0.525 1.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 14.682 -1.175 2.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 15.477 -1.224 0.502 1.00 0.00 H new ATOM 596 N LYS A 38 8.874 1.336 -0.514 1.00 0.00 N ATOM 597 CA LYS A 38 8.414 2.460 -1.312 1.00 0.00 C ATOM 598 C LYS A 38 7.056 2.956 -0.839 1.00 0.00 C ATOM 599 O LYS A 38 6.618 4.042 -1.218 1.00 0.00 O ATOM 600 CB LYS A 38 8.364 2.072 -2.795 1.00 0.00 C ATOM 601 CG LYS A 38 6.982 1.675 -3.300 1.00 0.00 C ATOM 602 CD LYS A 38 6.145 2.896 -3.658 1.00 0.00 C ATOM 603 CE LYS A 38 5.761 2.900 -5.130 1.00 0.00 C ATOM 604 NZ LYS A 38 4.543 3.720 -5.383 1.00 0.00 N ATOM 0 H LYS A 38 8.861 0.438 -0.998 1.00 0.00 H new ATOM 0 HA LYS A 38 9.124 3.277 -1.187 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.726 2.911 -3.389 1.00 0.00 H new ATOM 0 HB3 LYS A 38 9.050 1.242 -2.963 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.084 1.034 -4.175 1.00 0.00 H new ATOM 0 HG3 LYS A 38 6.468 1.092 -2.536 1.00 0.00 H new ATOM 0 HD2 LYS A 38 5.243 2.912 -3.046 1.00 0.00 H new ATOM 0 HD3 LYS A 38 6.704 3.802 -3.425 1.00 0.00 H new ATOM 0 HE2 LYS A 38 6.590 3.289 -5.721 1.00 0.00 H new ATOM 0 HE3 LYS A 38 5.586 1.877 -5.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.176 3.513 -6.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 3.817 3.491 -4.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 4.784 4.729 -5.318 1.00 0.00 H new ATOM 618 N GLY A 39 6.402 2.175 0.006 1.00 0.00 N ATOM 619 CA GLY A 39 5.135 2.598 0.520 1.00 0.00 C ATOM 620 C GLY A 39 5.327 3.563 1.671 1.00 0.00 C ATOM 621 O GLY A 39 4.706 4.624 1.733 1.00 0.00 O ATOM 0 H GLY A 39 6.728 1.267 0.337 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.556 3.076 -0.270 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.564 1.732 0.855 1.00 0.00 H new ATOM 625 N GLY A 40 6.201 3.185 2.578 1.00 0.00 N ATOM 626 CA GLY A 40 6.490 4.011 3.733 1.00 0.00 C ATOM 627 C GLY A 40 6.919 5.408 3.349 1.00 0.00 C ATOM 628 O GLY A 40 6.485 6.382 3.959 1.00 0.00 O ATOM 0 H GLY A 40 6.725 2.311 2.539 1.00 0.00 H new ATOM 0 HA2 GLY A 40 5.605 4.067 4.367 1.00 0.00 H new ATOM 0 HA3 GLY A 40 7.276 3.542 4.324 1.00 0.00 H new ATOM 632 N GLU A 41 7.766 5.514 2.332 1.00 0.00 N ATOM 633 CA GLU A 41 8.231 6.822 1.879 1.00 0.00 C ATOM 634 C GLU A 41 7.047 7.735 1.565 1.00 0.00 C ATOM 635 O GLU A 41 7.005 8.888 1.995 1.00 0.00 O ATOM 636 CB GLU A 41 9.111 6.677 0.639 1.00 0.00 C ATOM 637 CG GLU A 41 8.454 5.882 -0.473 1.00 0.00 C ATOM 638 CD GLU A 41 9.371 5.669 -1.661 1.00 0.00 C ATOM 639 OE1 GLU A 41 10.544 5.296 -1.446 1.00 0.00 O ATOM 640 OE2 GLU A 41 8.917 5.877 -2.806 1.00 0.00 O ATOM 0 H GLU A 41 8.142 4.722 1.810 1.00 0.00 H new ATOM 0 HA GLU A 41 8.818 7.268 2.682 1.00 0.00 H new ATOM 0 HB2 GLU A 41 9.366 7.669 0.265 1.00 0.00 H new ATOM 0 HB3 GLU A 41 10.046 6.192 0.920 1.00 0.00 H new ATOM 0 HG2 GLU A 41 8.139 4.914 -0.084 1.00 0.00 H new ATOM 0 HG3 GLU A 41 7.554 6.401 -0.802 1.00 0.00 H new ATOM 647 N MET A 42 6.090 7.209 0.802 1.00 0.00 N ATOM 648 CA MET A 42 4.907 7.964 0.412 1.00 0.00 C ATOM 649 C MET A 42 3.960 8.137 1.583 1.00 0.00 C ATOM 650 O MET A 42 3.330 9.182 1.750 1.00 0.00 O ATOM 651 CB MET A 42 4.174 7.237 -0.713 1.00 0.00 C ATOM 652 CG MET A 42 3.353 6.047 -0.234 1.00 0.00 C ATOM 653 SD MET A 42 2.221 5.449 -1.495 1.00 0.00 S ATOM 654 CE MET A 42 2.919 3.832 -1.773 1.00 0.00 C ATOM 0 H MET A 42 6.115 6.255 0.441 1.00 0.00 H new ATOM 0 HA MET A 42 5.234 8.947 0.073 1.00 0.00 H new ATOM 0 HB2 MET A 42 3.516 7.941 -1.222 1.00 0.00 H new ATOM 0 HB3 MET A 42 4.902 6.894 -1.448 1.00 0.00 H new ATOM 0 HG2 MET A 42 4.024 5.240 0.061 1.00 0.00 H new ATOM 0 HG3 MET A 42 2.788 6.332 0.653 1.00 0.00 H new ATOM 0 HE1 MET A 42 2.634 3.478 -2.764 1.00 0.00 H new ATOM 0 HE2 MET A 42 4.006 3.888 -1.707 1.00 0.00 H new ATOM 0 HE3 MET A 42 2.545 3.140 -1.019 1.00 0.00 H new ATOM 664 N TRP A 43 3.841 7.081 2.367 1.00 0.00 N ATOM 665 CA TRP A 43 2.952 7.066 3.499 1.00 0.00 C ATOM 666 C TRP A 43 3.336 8.124 4.539 1.00 0.00 C ATOM 667 O TRP A 43 2.474 8.837 5.051 1.00 0.00 O ATOM 668 CB TRP A 43 2.946 5.653 4.069 1.00 0.00 C ATOM 669 CG TRP A 43 2.509 5.543 5.478 1.00 0.00 C ATOM 670 CD1 TRP A 43 3.316 5.418 6.548 1.00 0.00 C ATOM 671 CD2 TRP A 43 1.170 5.520 5.962 1.00 0.00 C ATOM 672 NE1 TRP A 43 2.565 5.318 7.697 1.00 0.00 N ATOM 673 CE2 TRP A 43 1.235 5.378 7.355 1.00 0.00 C ATOM 674 CE3 TRP A 43 -0.078 5.607 5.347 1.00 0.00 C ATOM 675 CZ2 TRP A 43 0.092 5.320 8.146 1.00 0.00 C ATOM 676 CZ3 TRP A 43 -1.211 5.550 6.133 1.00 0.00 C ATOM 677 CH2 TRP A 43 -1.121 5.408 7.519 1.00 0.00 C ATOM 0 H TRP A 43 4.360 6.214 2.232 1.00 0.00 H new ATOM 0 HA TRP A 43 1.942 7.331 3.188 1.00 0.00 H new ATOM 0 HB2 TRP A 43 2.294 5.033 3.454 1.00 0.00 H new ATOM 0 HB3 TRP A 43 3.951 5.240 3.984 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.395 5.399 6.510 1.00 0.00 H new ATOM 0 HE1 TRP A 43 2.933 5.216 8.643 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.157 5.717 4.276 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 0.160 5.209 9.218 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -2.184 5.616 5.668 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -2.026 5.367 8.107 1.00 0.00 H new ATOM 688 N LYS A 44 4.628 8.224 4.854 1.00 0.00 N ATOM 689 CA LYS A 44 5.109 9.201 5.834 1.00 0.00 C ATOM 690 C LYS A 44 4.409 10.552 5.667 1.00 0.00 C ATOM 691 O LYS A 44 3.893 11.118 6.632 1.00 0.00 O ATOM 692 CB LYS A 44 6.624 9.380 5.701 1.00 0.00 C ATOM 693 CG LYS A 44 7.339 9.522 7.036 1.00 0.00 C ATOM 694 CD LYS A 44 8.037 8.231 7.434 1.00 0.00 C ATOM 695 CE LYS A 44 7.065 7.239 8.049 1.00 0.00 C ATOM 696 NZ LYS A 44 7.092 7.284 9.538 1.00 0.00 N ATOM 0 H LYS A 44 5.360 7.642 4.446 1.00 0.00 H new ATOM 0 HA LYS A 44 4.875 8.819 6.828 1.00 0.00 H new ATOM 0 HB2 LYS A 44 7.037 8.525 5.166 1.00 0.00 H new ATOM 0 HB3 LYS A 44 6.825 10.263 5.094 1.00 0.00 H new ATOM 0 HG2 LYS A 44 8.070 10.328 6.975 1.00 0.00 H new ATOM 0 HG3 LYS A 44 6.621 9.801 7.807 1.00 0.00 H new ATOM 0 HD2 LYS A 44 8.507 7.785 6.557 1.00 0.00 H new ATOM 0 HD3 LYS A 44 8.833 8.451 8.146 1.00 0.00 H new ATOM 0 HE2 LYS A 44 6.056 7.454 7.698 1.00 0.00 H new ATOM 0 HE3 LYS A 44 7.312 6.232 7.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 6.415 6.592 9.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 8.049 7.054 9.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 6.831 8.238 9.861 1.00 0.00 H new ATOM 710 N GLU A 45 4.381 11.055 4.436 1.00 0.00 N ATOM 711 CA GLU A 45 3.727 12.327 4.141 1.00 0.00 C ATOM 712 C GLU A 45 2.393 12.076 3.445 1.00 0.00 C ATOM 713 O GLU A 45 2.130 12.593 2.359 1.00 0.00 O ATOM 714 CB GLU A 45 4.623 13.220 3.274 1.00 0.00 C ATOM 715 CG GLU A 45 5.354 12.482 2.163 1.00 0.00 C ATOM 716 CD GLU A 45 4.456 12.153 0.987 1.00 0.00 C ATOM 717 OE1 GLU A 45 3.727 13.056 0.526 1.00 0.00 O ATOM 718 OE2 GLU A 45 4.484 10.993 0.524 1.00 0.00 O ATOM 0 H GLU A 45 4.804 10.601 3.626 1.00 0.00 H new ATOM 0 HA GLU A 45 3.546 12.847 5.082 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.012 14.007 2.831 1.00 0.00 H new ATOM 0 HB3 GLU A 45 5.357 13.709 3.914 1.00 0.00 H new ATOM 0 HG2 GLU A 45 6.190 13.091 1.817 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.775 11.559 2.562 1.00 0.00 H new ATOM 725 N LEU A 46 1.567 11.255 4.083 1.00 0.00 N ATOM 726 CA LEU A 46 0.262 10.887 3.549 1.00 0.00 C ATOM 727 C LEU A 46 -0.863 11.684 4.211 1.00 0.00 C ATOM 728 O LEU A 46 -0.908 11.809 5.435 1.00 0.00 O ATOM 729 CB LEU A 46 0.045 9.390 3.778 1.00 0.00 C ATOM 730 CG LEU A 46 -1.032 8.723 2.923 1.00 0.00 C ATOM 731 CD1 LEU A 46 -0.404 8.089 1.695 1.00 0.00 C ATOM 732 CD2 LEU A 46 -1.785 7.676 3.738 1.00 0.00 C ATOM 0 H LEU A 46 1.783 10.827 4.983 1.00 0.00 H new ATOM 0 HA LEU A 46 0.242 11.117 2.484 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.990 8.876 3.600 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -0.208 9.238 4.827 1.00 0.00 H new ATOM 0 HG LEU A 46 -1.743 9.483 2.599 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.180 7.616 1.092 1.00 0.00 H new ATOM 0 HD12 LEU A 46 0.097 8.857 1.105 1.00 0.00 H new ATOM 0 HD13 LEU A 46 0.323 7.338 2.005 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.549 7.210 3.115 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -1.087 6.915 4.086 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -2.258 8.154 4.596 1.00 0.00 H new ATOM 744 N LYS A 47 -1.785 12.193 3.396 1.00 0.00 N ATOM 745 CA LYS A 47 -2.930 12.947 3.908 1.00 0.00 C ATOM 746 C LYS A 47 -4.085 12.003 4.203 1.00 0.00 C ATOM 747 O LYS A 47 -5.086 12.393 4.807 1.00 0.00 O ATOM 748 CB LYS A 47 -3.362 14.022 2.910 1.00 0.00 C ATOM 749 CG LYS A 47 -2.569 15.313 3.026 1.00 0.00 C ATOM 750 CD LYS A 47 -3.131 16.216 4.113 1.00 0.00 C ATOM 751 CE LYS A 47 -2.539 17.614 4.037 1.00 0.00 C ATOM 752 NZ LYS A 47 -2.774 18.385 5.289 1.00 0.00 N ATOM 0 H LYS A 47 -1.763 12.098 2.381 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.633 13.442 4.833 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.257 13.630 1.898 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -4.420 14.240 3.059 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -1.527 15.083 3.246 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -2.585 15.838 2.071 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -4.215 16.273 4.016 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -2.921 15.784 5.091 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -1.468 17.545 3.849 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -2.977 18.148 3.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -2.355 19.332 5.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -3.797 18.473 5.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -2.334 17.889 6.090 1.00 0.00 H new ATOM 766 N ASP A 48 -3.910 10.748 3.821 1.00 0.00 N ATOM 767 CA ASP A 48 -4.896 9.723 4.087 1.00 0.00 C ATOM 768 C ASP A 48 -4.480 8.966 5.341 1.00 0.00 C ATOM 769 O ASP A 48 -5.260 8.211 5.915 1.00 0.00 O ATOM 770 CB ASP A 48 -5.015 8.764 2.900 1.00 0.00 C ATOM 771 CG ASP A 48 -6.075 9.199 1.909 1.00 0.00 C ATOM 772 OD1 ASP A 48 -6.096 10.395 1.548 1.00 0.00 O ATOM 773 OD2 ASP A 48 -6.886 8.344 1.492 1.00 0.00 O ATOM 0 H ASP A 48 -3.085 10.417 3.321 1.00 0.00 H new ATOM 0 HA ASP A 48 -5.872 10.185 4.238 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -4.053 8.698 2.392 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -5.252 7.765 3.266 1.00 0.00 H new ATOM 778 N LYS A 49 -3.232 9.197 5.767 1.00 0.00 N ATOM 779 CA LYS A 49 -2.694 8.564 6.957 1.00 0.00 C ATOM 780 C LYS A 49 -3.253 9.224 8.202 1.00 0.00 C ATOM 781 O LYS A 49 -3.343 8.600 9.244 1.00 0.00 O ATOM 782 CB LYS A 49 -1.169 8.642 6.977 1.00 0.00 C ATOM 783 CG LYS A 49 -0.560 8.156 8.278 1.00 0.00 C ATOM 784 CD LYS A 49 -0.111 9.314 9.151 1.00 0.00 C ATOM 785 CE LYS A 49 1.072 10.042 8.533 1.00 0.00 C ATOM 786 NZ LYS A 49 1.627 11.080 9.445 1.00 0.00 N ATOM 0 H LYS A 49 -2.580 9.823 5.295 1.00 0.00 H new ATOM 0 HA LYS A 49 -2.989 7.515 6.941 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -0.771 8.049 6.154 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -0.863 9.674 6.804 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -1.289 7.553 8.819 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.291 7.510 8.063 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -0.938 10.010 9.289 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.162 8.943 10.139 1.00 0.00 H new ATOM 0 HE2 LYS A 49 1.852 9.322 8.286 1.00 0.00 H new ATOM 0 HE3 LYS A 49 0.762 10.509 7.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 2.431 11.552 8.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 0.891 11.782 9.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 1.947 10.632 10.327 1.00 0.00 H new ATOM 800 N SER A 50 -3.682 10.470 8.084 1.00 0.00 N ATOM 801 CA SER A 50 -4.283 11.141 9.220 1.00 0.00 C ATOM 802 C SER A 50 -5.642 10.507 9.454 1.00 0.00 C ATOM 803 O SER A 50 -6.094 10.331 10.586 1.00 0.00 O ATOM 804 CB SER A 50 -4.427 12.642 8.955 1.00 0.00 C ATOM 805 OG SER A 50 -3.365 13.369 9.550 1.00 0.00 O ATOM 0 H SER A 50 -3.627 11.026 7.231 1.00 0.00 H new ATOM 0 HA SER A 50 -3.651 11.031 10.102 1.00 0.00 H new ATOM 0 HB2 SER A 50 -4.440 12.825 7.881 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.380 12.995 9.350 1.00 0.00 H new ATOM 0 HG SER A 50 -3.479 14.325 9.365 1.00 0.00 H new ATOM 811 N LYS A 51 -6.277 10.170 8.339 1.00 0.00 N ATOM 812 CA LYS A 51 -7.597 9.547 8.345 1.00 0.00 C ATOM 813 C LYS A 51 -7.501 8.019 8.378 1.00 0.00 C ATOM 814 O LYS A 51 -8.495 7.337 8.628 1.00 0.00 O ATOM 815 CB LYS A 51 -8.394 9.989 7.116 1.00 0.00 C ATOM 816 CG LYS A 51 -9.896 9.823 7.273 1.00 0.00 C ATOM 817 CD LYS A 51 -10.555 9.436 5.958 1.00 0.00 C ATOM 818 CE LYS A 51 -10.466 10.561 4.939 1.00 0.00 C ATOM 819 NZ LYS A 51 -10.816 10.096 3.568 1.00 0.00 N ATOM 0 H LYS A 51 -5.894 10.320 7.406 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.111 9.872 9.250 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -8.172 11.036 6.907 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -8.062 9.414 6.252 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -10.102 9.059 8.023 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -10.330 10.754 7.638 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -10.075 8.543 5.558 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -11.601 9.185 6.134 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -11.137 11.369 5.231 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.456 10.970 4.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -10.743 10.892 2.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -10.160 9.342 3.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -11.789 9.729 3.564 1.00 0.00 H new ATOM 833 N TRP A 52 -6.308 7.484 8.123 1.00 0.00 N ATOM 834 CA TRP A 52 -6.105 6.036 8.122 1.00 0.00 C ATOM 835 C TRP A 52 -5.318 5.588 9.347 1.00 0.00 C ATOM 836 O TRP A 52 -5.547 4.505 9.889 1.00 0.00 O ATOM 837 CB TRP A 52 -5.367 5.602 6.857 1.00 0.00 C ATOM 838 CG TRP A 52 -6.241 5.555 5.644 1.00 0.00 C ATOM 839 CD1 TRP A 52 -7.219 6.442 5.299 1.00 0.00 C ATOM 840 CD2 TRP A 52 -6.217 4.562 4.617 1.00 0.00 C ATOM 841 NE1 TRP A 52 -7.802 6.063 4.114 1.00 0.00 N ATOM 842 CE2 TRP A 52 -7.203 4.911 3.675 1.00 0.00 C ATOM 843 CE3 TRP A 52 -5.453 3.413 4.399 1.00 0.00 C ATOM 844 CZ2 TRP A 52 -7.445 4.151 2.535 1.00 0.00 C ATOM 845 CZ3 TRP A 52 -5.694 2.659 3.268 1.00 0.00 C ATOM 846 CH2 TRP A 52 -6.683 3.032 2.347 1.00 0.00 C ATOM 0 H TRP A 52 -5.471 8.028 7.915 1.00 0.00 H new ATOM 0 HA TRP A 52 -7.088 5.566 8.149 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -4.541 6.289 6.674 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -4.931 4.616 7.020 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -7.494 7.314 5.873 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -8.557 6.558 3.639 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -4.688 3.120 5.102 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -8.207 4.435 1.824 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -5.111 1.767 3.090 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -6.846 2.422 1.471 1.00 0.00 H new ATOM 857 N GLU A 53 -4.403 6.437 9.797 1.00 0.00 N ATOM 858 CA GLU A 53 -3.602 6.129 10.972 1.00 0.00 C ATOM 859 C GLU A 53 -4.513 5.801 12.141 1.00 0.00 C ATOM 860 O GLU A 53 -4.139 5.062 13.054 1.00 0.00 O ATOM 861 CB GLU A 53 -2.688 7.305 11.333 1.00 0.00 C ATOM 862 CG GLU A 53 -3.420 8.488 11.946 1.00 0.00 C ATOM 863 CD GLU A 53 -2.519 9.691 12.148 1.00 0.00 C ATOM 864 OE1 GLU A 53 -1.285 9.504 12.210 1.00 0.00 O ATOM 865 OE2 GLU A 53 -3.048 10.819 12.245 1.00 0.00 O ATOM 0 H GLU A 53 -4.199 7.340 9.368 1.00 0.00 H new ATOM 0 HA GLU A 53 -2.975 5.266 10.748 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -1.927 6.959 12.032 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -2.168 7.638 10.435 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -4.254 8.768 11.302 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -3.844 8.191 12.905 1.00 0.00 H new ATOM 872 N ASP A 54 -5.718 6.354 12.097 1.00 0.00 N ATOM 873 CA ASP A 54 -6.686 6.119 13.143 1.00 0.00 C ATOM 874 C ASP A 54 -7.309 4.750 12.991 1.00 0.00 C ATOM 875 O ASP A 54 -7.709 4.143 13.971 1.00 0.00 O ATOM 876 CB ASP A 54 -7.763 7.206 13.152 1.00 0.00 C ATOM 877 CG ASP A 54 -8.369 7.430 11.780 1.00 0.00 C ATOM 878 OD1 ASP A 54 -9.274 6.659 11.398 1.00 0.00 O ATOM 879 OD2 ASP A 54 -7.938 8.377 11.089 1.00 0.00 O ATOM 0 H ASP A 54 -6.041 6.966 11.348 1.00 0.00 H new ATOM 0 HA ASP A 54 -6.165 6.157 14.100 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -8.550 6.928 13.853 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -7.330 8.139 13.512 1.00 0.00 H new ATOM 884 N ALA A 55 -7.359 4.242 11.771 1.00 0.00 N ATOM 885 CA ALA A 55 -7.900 2.916 11.554 1.00 0.00 C ATOM 886 C ALA A 55 -7.067 1.921 12.354 1.00 0.00 C ATOM 887 O ALA A 55 -7.588 0.997 12.978 1.00 0.00 O ATOM 888 CB ALA A 55 -7.881 2.570 10.071 1.00 0.00 C ATOM 0 H ALA A 55 -7.037 4.720 10.930 1.00 0.00 H new ATOM 0 HA ALA A 55 -8.937 2.876 11.887 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -8.291 1.571 9.925 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -8.483 3.293 9.521 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -6.855 2.599 9.704 1.00 0.00 H new ATOM 894 N ALA A 56 -5.757 2.122 12.290 1.00 0.00 N ATOM 895 CA ALA A 56 -4.777 1.264 12.959 1.00 0.00 C ATOM 896 C ALA A 56 -4.882 1.294 14.481 1.00 0.00 C ATOM 897 O ALA A 56 -4.906 0.247 15.126 1.00 0.00 O ATOM 898 CB ALA A 56 -3.382 1.683 12.544 1.00 0.00 C ATOM 0 H ALA A 56 -5.337 2.891 11.768 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.989 0.241 12.650 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -2.649 1.047 13.040 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.278 1.583 11.464 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -3.214 2.721 12.830 1.00 0.00 H new ATOM 904 N ALA A 57 -4.935 2.491 15.056 1.00 0.00 N ATOM 905 CA ALA A 57 -5.027 2.629 16.507 1.00 0.00 C ATOM 906 C ALA A 57 -6.430 2.302 16.992 1.00 0.00 C ATOM 907 O ALA A 57 -6.621 1.782 18.090 1.00 0.00 O ATOM 908 CB ALA A 57 -4.634 4.037 16.929 1.00 0.00 C ATOM 0 H ALA A 57 -4.916 3.374 14.545 1.00 0.00 H new ATOM 0 HA ALA A 57 -4.335 1.921 16.964 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -4.707 4.126 18.013 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -3.609 4.238 16.617 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -5.304 4.758 16.460 1.00 0.00 H new ATOM 914 N LYS A 58 -7.406 2.617 16.156 1.00 0.00 N ATOM 915 CA LYS A 58 -8.802 2.367 16.473 1.00 0.00 C ATOM 916 C LYS A 58 -9.126 0.888 16.325 1.00 0.00 C ATOM 917 O LYS A 58 -9.905 0.337 17.098 1.00 0.00 O ATOM 918 CB LYS A 58 -9.709 3.214 15.570 1.00 0.00 C ATOM 919 CG LYS A 58 -10.035 2.572 14.229 1.00 0.00 C ATOM 920 CD LYS A 58 -11.019 3.413 13.429 1.00 0.00 C ATOM 921 CE LYS A 58 -10.412 4.741 13.004 1.00 0.00 C ATOM 922 NZ LYS A 58 -11.452 5.788 12.809 1.00 0.00 N ATOM 0 H LYS A 58 -7.254 3.050 15.245 1.00 0.00 H new ATOM 0 HA LYS A 58 -8.982 2.652 17.510 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -10.641 3.417 16.098 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -9.228 4.176 15.392 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -9.118 2.441 13.655 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -10.453 1.579 14.393 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -11.336 2.859 12.545 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -11.911 3.596 14.028 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -9.699 5.073 13.759 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -9.854 4.606 12.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -11.082 6.533 12.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -12.296 5.362 12.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -11.705 6.201 13.729 1.00 0.00 H new ATOM 936 N ASP A 59 -8.528 0.253 15.321 1.00 0.00 N ATOM 937 CA ASP A 59 -8.760 -1.160 15.075 1.00 0.00 C ATOM 938 C ASP A 59 -7.971 -2.008 16.055 1.00 0.00 C ATOM 939 O ASP A 59 -8.407 -3.080 16.436 1.00 0.00 O ATOM 940 CB ASP A 59 -8.384 -1.530 13.636 1.00 0.00 C ATOM 941 CG ASP A 59 -8.830 -2.930 13.265 1.00 0.00 C ATOM 942 OD1 ASP A 59 -8.641 -3.852 14.086 1.00 0.00 O ATOM 943 OD2 ASP A 59 -9.368 -3.106 12.151 1.00 0.00 O ATOM 0 H ASP A 59 -7.882 0.696 14.668 1.00 0.00 H new ATOM 0 HA ASP A 59 -9.822 -1.358 15.217 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -8.836 -0.814 12.950 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -7.304 -1.451 13.514 1.00 0.00 H new ATOM 948 N LYS A 60 -6.815 -1.519 16.484 1.00 0.00 N ATOM 949 CA LYS A 60 -6.014 -2.263 17.445 1.00 0.00 C ATOM 950 C LYS A 60 -6.742 -2.298 18.778 1.00 0.00 C ATOM 951 O LYS A 60 -6.597 -3.231 19.569 1.00 0.00 O ATOM 952 CB LYS A 60 -4.617 -1.642 17.596 1.00 0.00 C ATOM 953 CG LYS A 60 -4.522 -0.529 18.638 1.00 0.00 C ATOM 954 CD LYS A 60 -3.541 -0.884 19.745 1.00 0.00 C ATOM 955 CE LYS A 60 -2.147 -0.359 19.443 1.00 0.00 C ATOM 956 NZ LYS A 60 -1.299 -1.386 18.778 1.00 0.00 N ATOM 0 H LYS A 60 -6.417 -0.628 16.188 1.00 0.00 H new ATOM 0 HA LYS A 60 -5.877 -3.282 17.085 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -3.911 -2.429 17.860 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -4.305 -1.245 16.630 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -4.208 0.397 18.156 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -5.507 -0.347 19.068 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -3.891 -0.468 20.690 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -3.505 -1.967 19.867 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -2.221 0.520 18.803 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -1.671 -0.040 20.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -0.357 -0.989 18.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -1.207 -2.215 19.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -1.740 -1.673 17.881 1.00 0.00 H new ATOM 970 N GLN A 61 -7.515 -1.249 19.011 1.00 0.00 N ATOM 971 CA GLN A 61 -8.271 -1.099 20.230 1.00 0.00 C ATOM 972 C GLN A 61 -9.652 -1.748 20.122 1.00 0.00 C ATOM 973 O GLN A 61 -10.167 -2.305 21.088 1.00 0.00 O ATOM 974 CB GLN A 61 -8.399 0.389 20.574 1.00 0.00 C ATOM 975 CG GLN A 61 -9.782 0.801 21.048 1.00 0.00 C ATOM 976 CD GLN A 61 -9.814 1.177 22.517 1.00 0.00 C ATOM 977 OE1 GLN A 61 -9.031 0.470 23.328 1.00 0.00 O flip ATOM 978 NE2 GLN A 61 -10.531 2.093 22.921 1.00 0.00 N flip ATOM 0 H GLN A 61 -7.632 -0.478 18.353 1.00 0.00 H new ATOM 0 HA GLN A 61 -7.736 -1.611 21.030 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -7.673 0.635 21.349 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -8.138 0.978 19.694 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -10.127 1.647 20.454 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -10.480 -0.018 20.872 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -11.116 2.610 22.265 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -10.540 2.335 23.912 1.00 0.00 H new ATOM 987 N ARG A 62 -10.263 -1.674 18.954 1.00 0.00 N ATOM 988 CA ARG A 62 -11.582 -2.257 18.777 1.00 0.00 C ATOM 989 C ARG A 62 -11.489 -3.744 18.487 1.00 0.00 C ATOM 990 O ARG A 62 -12.438 -4.494 18.715 1.00 0.00 O ATOM 991 CB ARG A 62 -12.327 -1.583 17.630 1.00 0.00 C ATOM 992 CG ARG A 62 -13.058 -2.583 16.755 1.00 0.00 C ATOM 993 CD ARG A 62 -13.743 -1.910 15.579 1.00 0.00 C ATOM 994 NE ARG A 62 -12.788 -1.542 14.537 1.00 0.00 N ATOM 995 CZ ARG A 62 -13.125 -0.937 13.401 1.00 0.00 C ATOM 996 NH1 ARG A 62 -14.394 -0.630 13.155 1.00 0.00 N ATOM 997 NH2 ARG A 62 -12.192 -0.637 12.507 1.00 0.00 N ATOM 0 H ARG A 62 -9.876 -1.224 18.125 1.00 0.00 H new ATOM 0 HA ARG A 62 -12.127 -2.102 19.708 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -13.042 -0.866 18.035 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -11.620 -1.019 17.022 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -12.352 -3.328 16.387 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -13.799 -3.114 17.352 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -14.495 -2.581 15.163 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -14.267 -1.019 15.924 1.00 0.00 H new ATOM 0 HE ARG A 62 -11.804 -1.762 14.689 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -15.116 -0.858 13.839 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -14.647 -0.166 12.282 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -11.216 -0.870 12.690 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -12.451 -0.173 11.636 1.00 0.00 H new ATOM 1011 N TYR A 63 -10.354 -4.157 17.961 1.00 0.00 N ATOM 1012 CA TYR A 63 -10.156 -5.551 17.615 1.00 0.00 C ATOM 1013 C TYR A 63 -9.673 -6.299 18.821 1.00 0.00 C ATOM 1014 O TYR A 63 -10.171 -7.369 19.136 1.00 0.00 O ATOM 1015 CB TYR A 63 -9.173 -5.717 16.452 1.00 0.00 C ATOM 1016 CG TYR A 63 -9.802 -6.326 15.219 1.00 0.00 C ATOM 1017 CD1 TYR A 63 -10.986 -5.821 14.698 1.00 0.00 C ATOM 1018 CD2 TYR A 63 -9.212 -7.406 14.577 1.00 0.00 C ATOM 1019 CE1 TYR A 63 -11.563 -6.376 13.572 1.00 0.00 C ATOM 1020 CE2 TYR A 63 -9.783 -7.968 13.451 1.00 0.00 C ATOM 1021 CZ TYR A 63 -10.958 -7.448 12.952 1.00 0.00 C ATOM 1022 OH TYR A 63 -11.530 -8.003 11.831 1.00 0.00 O ATOM 0 H TYR A 63 -9.557 -3.551 17.764 1.00 0.00 H new ATOM 0 HA TYR A 63 -11.112 -5.960 17.287 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -8.757 -4.743 16.196 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -8.342 -6.344 16.775 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -11.463 -4.981 15.181 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -8.290 -7.814 14.964 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -12.484 -5.972 13.179 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -9.312 -8.809 12.965 1.00 0.00 H new ATOM 0 HH TYR A 63 -10.977 -8.749 11.517 1.00 0.00 H new ATOM 1032 N HIS A 64 -8.715 -5.728 19.519 1.00 0.00 N ATOM 1033 CA HIS A 64 -8.220 -6.375 20.698 1.00 0.00 C ATOM 1034 C HIS A 64 -9.315 -6.363 21.769 1.00 0.00 C ATOM 1035 O HIS A 64 -9.354 -7.221 22.642 1.00 0.00 O ATOM 1036 CB HIS A 64 -6.936 -5.690 21.177 1.00 0.00 C ATOM 1037 CG HIS A 64 -7.184 -4.501 22.023 1.00 0.00 C ATOM 1038 ND1 HIS A 64 -8.212 -3.644 21.780 1.00 0.00 N ATOM 1039 CD2 HIS A 64 -6.543 -4.030 23.110 1.00 0.00 C ATOM 1040 CE1 HIS A 64 -8.209 -2.688 22.674 1.00 0.00 C ATOM 1041 NE2 HIS A 64 -7.203 -2.893 23.504 1.00 0.00 N ATOM 0 H HIS A 64 -8.276 -4.836 19.291 1.00 0.00 H new ATOM 0 HA HIS A 64 -7.966 -7.413 20.481 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -6.338 -6.408 21.738 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -6.346 -5.393 20.310 1.00 0.00 H new ATOM 0 HD1 HIS A 64 -8.883 -3.733 21.017 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -5.674 -4.465 23.582 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -8.911 -1.869 22.724 1.00 0.00 H new