USER MOD reduce.3.24.130724 H: found=0, std=0, add=395, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 396 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 29 LYS NZ :NH3+ -116:sc= 0.402 (180deg=-0.0424) USER MOD Set 1.2: A 52 TYR OH : rot 180:sc= 0.108 USER MOD Set 2.1: A 26 LYS NZ :NH3+ -144:sc= 0.0369 (180deg=0) USER MOD Set 2.2: A 27 TYR OH : rot 180:sc= 0.0393 USER MOD Single : A 14 ASN : amide:sc= 0.0191 K(o=0.019,f=-4!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 135:sc= -0.173 (180deg=-0.732) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.193 X(o=-0.19,f=-0.25) USER MOD Single : A 31 GLN : amide:sc= -0.0192 X(o=-0.019,f=-0.45) USER MOD Single : A 33 SER OG : rot 180:sc= -0.0889 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 HIS :FLIP no HE2:sc= -2.12 F(o=-4.6!,f=-2.1) USER MOD Single : A 42 LYS NZ :NH3+ -155:sc= 1.51 (180deg=0.622!) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 GLN : amide:sc= -0.393 K(o=-0.39,f=-1.6) USER MOD Single : A 47 CYS SG : rot 79:sc= -1.08 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 118 N TRP A 12 -8.195 -0.163 -8.241 1.00 0.00 N ATOM 119 CA TRP A 12 -6.842 0.310 -7.972 1.00 0.00 C ATOM 120 C TRP A 12 -6.089 0.572 -9.271 1.00 0.00 C ATOM 121 O TRP A 12 -6.202 -0.193 -10.230 1.00 0.00 O ATOM 122 CB TRP A 12 -6.082 -0.711 -7.124 1.00 0.00 C ATOM 123 CG TRP A 12 -6.356 -0.586 -5.656 1.00 0.00 C ATOM 124 CD1 TRP A 12 -7.426 -1.095 -4.976 1.00 0.00 C ATOM 125 CD2 TRP A 12 -5.550 0.093 -4.688 1.00 0.00 C ATOM 126 NE1 TRP A 12 -7.332 -0.773 -3.643 1.00 0.00 N ATOM 127 CE2 TRP A 12 -6.190 -0.045 -3.441 1.00 0.00 C ATOM 128 CE3 TRP A 12 -4.348 0.804 -4.752 1.00 0.00 C ATOM 129 CZ2 TRP A 12 -5.668 0.501 -2.271 1.00 0.00 C ATOM 130 CZ3 TRP A 12 -3.831 1.346 -3.591 1.00 0.00 C ATOM 131 CH2 TRP A 12 -4.490 1.192 -2.364 1.00 0.00 C ATOM 0 HA TRP A 12 -6.914 1.247 -7.421 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.349 -1.716 -7.452 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -5.012 -0.593 -7.298 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -8.228 -1.666 -5.420 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -8.004 -1.034 -2.921 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -3.832 0.927 -5.693 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -6.174 0.383 -1.324 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -2.903 1.898 -3.630 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -4.060 1.627 -1.474 1.00 0.00 H new ATOM 142 N ARG A 13 -5.320 1.656 -9.297 1.00 0.00 N ATOM 143 CA ARG A 13 -4.549 2.018 -10.480 1.00 0.00 C ATOM 144 C ARG A 13 -3.052 1.901 -10.210 1.00 0.00 C ATOM 145 O ARG A 13 -2.622 1.844 -9.059 1.00 0.00 O ATOM 146 CB ARG A 13 -4.889 3.443 -10.920 1.00 0.00 C ATOM 147 CG ARG A 13 -6.377 3.679 -11.123 1.00 0.00 C ATOM 148 CD ARG A 13 -6.633 4.882 -12.018 1.00 0.00 C ATOM 149 NE ARG A 13 -7.980 5.417 -11.843 1.00 0.00 N ATOM 150 CZ ARG A 13 -8.351 6.148 -10.798 1.00 0.00 C ATOM 151 NH1 ARG A 13 -7.480 6.430 -9.839 1.00 0.00 N ATOM 152 NH2 ARG A 13 -9.596 6.599 -10.710 1.00 0.00 N ATOM 0 H ARG A 13 -5.215 2.299 -8.512 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.812 1.326 -11.280 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.517 4.144 -10.172 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.365 3.662 -11.850 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -6.830 2.792 -11.565 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -6.857 3.834 -10.157 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.902 5.660 -11.797 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.489 4.596 -13.060 1.00 0.00 H new ATOM 0 HE ARG A 13 -8.675 5.218 -12.563 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.522 6.085 -9.903 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -7.768 6.992 -9.038 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -10.269 6.384 -11.445 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -9.880 7.160 -9.907 1.00 0.00 H new ATOM 166 N ASN A 14 -2.264 1.865 -11.280 1.00 0.00 N ATOM 167 CA ASN A 14 -0.815 1.754 -11.158 1.00 0.00 C ATOM 168 C ASN A 14 -0.270 2.788 -10.178 1.00 0.00 C ATOM 169 O ASN A 14 0.539 2.469 -9.306 1.00 0.00 O ATOM 170 CB ASN A 14 -0.152 1.932 -12.526 1.00 0.00 C ATOM 171 CG ASN A 14 -0.712 3.117 -13.289 1.00 0.00 C ATOM 172 OD1 ASN A 14 -1.896 3.150 -13.624 1.00 0.00 O ATOM 173 ND2 ASN A 14 0.140 4.096 -13.569 1.00 0.00 N ATOM 0 H ASN A 14 -2.604 1.911 -12.240 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.583 0.760 -10.775 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.922 2.064 -12.392 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.291 1.025 -13.115 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.179 4.918 -14.082 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.113 4.026 -13.271 1.00 0.00 H new ATOM 180 N THR A 15 -0.720 4.030 -10.326 1.00 0.00 N ATOM 181 CA THR A 15 -0.278 5.112 -9.455 1.00 0.00 C ATOM 182 C THR A 15 -0.631 4.826 -8.000 1.00 0.00 C ATOM 183 O THR A 15 0.220 4.920 -7.116 1.00 0.00 O ATOM 184 CB THR A 15 -0.904 6.457 -9.868 1.00 0.00 C ATOM 185 OG1 THR A 15 -2.319 6.310 -10.029 1.00 0.00 O ATOM 186 CG2 THR A 15 -0.291 6.964 -11.165 1.00 0.00 C ATOM 0 H THR A 15 -1.391 4.312 -11.041 1.00 0.00 H new ATOM 0 HA THR A 15 0.805 5.177 -9.557 1.00 0.00 H new ATOM 0 HB THR A 15 -0.702 7.183 -9.081 1.00 0.00 H new ATOM 0 HG1 THR A 15 -2.710 7.170 -10.290 1.00 0.00 H new ATOM 0 HG21 THR A 15 -0.749 7.915 -11.436 1.00 0.00 H new ATOM 0 HG22 THR A 15 0.782 7.103 -11.030 1.00 0.00 H new ATOM 0 HG23 THR A 15 -0.466 6.237 -11.959 1.00 0.00 H new ATOM 194 N GLU A 16 -1.890 4.475 -7.759 1.00 0.00 N ATOM 195 CA GLU A 16 -2.354 4.175 -6.410 1.00 0.00 C ATOM 196 C GLU A 16 -1.457 3.135 -5.745 1.00 0.00 C ATOM 197 O GLU A 16 -1.137 3.243 -4.561 1.00 0.00 O ATOM 198 CB GLU A 16 -3.799 3.671 -6.444 1.00 0.00 C ATOM 199 CG GLU A 16 -4.833 4.785 -6.417 1.00 0.00 C ATOM 200 CD GLU A 16 -5.267 5.144 -5.010 1.00 0.00 C ATOM 201 OE1 GLU A 16 -5.298 4.241 -4.149 1.00 0.00 O ATOM 202 OE2 GLU A 16 -5.575 6.331 -4.770 1.00 0.00 O ATOM 0 H GLU A 16 -2.607 4.391 -8.480 1.00 0.00 H new ATOM 0 HA GLU A 16 -2.311 5.094 -5.826 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.945 3.073 -7.343 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.965 3.012 -5.592 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.421 5.670 -6.903 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -5.705 4.480 -6.996 1.00 0.00 H new ATOM 209 N ASP A 17 -1.056 2.130 -6.514 1.00 0.00 N ATOM 210 CA ASP A 17 -0.195 1.070 -6.001 1.00 0.00 C ATOM 211 C ASP A 17 1.195 1.609 -5.676 1.00 0.00 C ATOM 212 O ASP A 17 1.784 1.255 -4.655 1.00 0.00 O ATOM 213 CB ASP A 17 -0.090 -0.068 -7.017 1.00 0.00 C ATOM 214 CG ASP A 17 -1.165 -1.119 -6.822 1.00 0.00 C ATOM 215 OD1 ASP A 17 -2.333 -0.738 -6.598 1.00 0.00 O ATOM 216 OD2 ASP A 17 -0.839 -2.322 -6.893 1.00 0.00 O ATOM 0 H ASP A 17 -1.313 2.026 -7.496 1.00 0.00 H new ATOM 0 HA ASP A 17 -0.640 0.686 -5.083 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -0.164 0.341 -8.025 1.00 0.00 H new ATOM 0 HB3 ASP A 17 0.891 -0.536 -6.934 1.00 0.00 H new ATOM 221 N GLU A 18 1.712 2.465 -6.552 1.00 0.00 N ATOM 222 CA GLU A 18 3.033 3.050 -6.358 1.00 0.00 C ATOM 223 C GLU A 18 3.092 3.843 -5.056 1.00 0.00 C ATOM 224 O GLU A 18 4.042 3.720 -4.284 1.00 0.00 O ATOM 225 CB GLU A 18 3.392 3.957 -7.537 1.00 0.00 C ATOM 226 CG GLU A 18 3.887 3.200 -8.758 1.00 0.00 C ATOM 227 CD GLU A 18 5.070 2.304 -8.449 1.00 0.00 C ATOM 228 OE1 GLU A 18 4.845 1.155 -8.014 1.00 0.00 O ATOM 229 OE2 GLU A 18 6.220 2.751 -8.641 1.00 0.00 O ATOM 0 H GLU A 18 1.237 2.768 -7.402 1.00 0.00 H new ATOM 0 HA GLU A 18 3.757 2.237 -6.301 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.516 4.543 -7.814 1.00 0.00 H new ATOM 0 HB3 GLU A 18 4.160 4.663 -7.221 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.074 2.596 -9.161 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.169 3.913 -9.533 1.00 0.00 H new ATOM 236 N ILE A 19 2.069 4.658 -4.821 1.00 0.00 N ATOM 237 CA ILE A 19 2.003 5.472 -3.613 1.00 0.00 C ATOM 238 C ILE A 19 1.904 4.598 -2.367 1.00 0.00 C ATOM 239 O ILE A 19 2.644 4.789 -1.401 1.00 0.00 O ATOM 240 CB ILE A 19 0.802 6.435 -3.648 1.00 0.00 C ATOM 241 CG1 ILE A 19 0.920 7.389 -4.838 1.00 0.00 C ATOM 242 CG2 ILE A 19 0.710 7.214 -2.344 1.00 0.00 C ATOM 243 CD1 ILE A 19 -0.411 7.918 -5.323 1.00 0.00 C ATOM 0 H ILE A 19 1.275 4.772 -5.451 1.00 0.00 H new ATOM 0 HA ILE A 19 2.924 6.054 -3.574 1.00 0.00 H new ATOM 0 HB ILE A 19 -0.111 5.851 -3.765 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.555 8.229 -4.558 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.418 6.873 -5.659 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -0.144 7.891 -2.384 1.00 0.00 H new ATOM 0 HG22 ILE A 19 0.584 6.519 -1.513 1.00 0.00 H new ATOM 0 HG23 ILE A 19 1.624 7.791 -2.200 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -0.250 8.588 -6.168 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -1.042 7.085 -5.635 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.902 8.463 -4.516 1.00 0.00 H new ATOM 255 N LEU A 20 0.986 3.638 -2.396 1.00 0.00 N ATOM 256 CA LEU A 20 0.790 2.733 -1.269 1.00 0.00 C ATOM 257 C LEU A 20 2.070 1.961 -0.962 1.00 0.00 C ATOM 258 O LEU A 20 2.611 2.049 0.141 1.00 0.00 O ATOM 259 CB LEU A 20 -0.348 1.756 -1.566 1.00 0.00 C ATOM 260 CG LEU A 20 -0.590 0.667 -0.519 1.00 0.00 C ATOM 261 CD1 LEU A 20 -1.210 1.262 0.735 1.00 0.00 C ATOM 262 CD2 LEU A 20 -1.477 -0.431 -1.087 1.00 0.00 C ATOM 0 H LEU A 20 0.366 3.466 -3.187 1.00 0.00 H new ATOM 0 HA LEU A 20 0.529 3.331 -0.396 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.268 2.327 -1.686 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.145 1.274 -2.522 1.00 0.00 H new ATOM 0 HG LEU A 20 0.370 0.227 -0.251 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.375 0.473 1.469 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.538 2.011 1.153 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.162 1.729 0.484 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.639 -1.197 -0.329 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.436 -0.007 -1.384 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.993 -0.877 -1.956 1.00 0.00 H new ATOM 274 N LYS A 21 2.551 1.207 -1.944 1.00 0.00 N ATOM 275 CA LYS A 21 3.769 0.423 -1.782 1.00 0.00 C ATOM 276 C LYS A 21 4.834 1.220 -1.035 1.00 0.00 C ATOM 277 O LYS A 21 5.347 0.777 -0.008 1.00 0.00 O ATOM 278 CB LYS A 21 4.306 -0.011 -3.147 1.00 0.00 C ATOM 279 CG LYS A 21 3.615 -1.241 -3.710 1.00 0.00 C ATOM 280 CD LYS A 21 3.807 -1.349 -5.214 1.00 0.00 C ATOM 281 CE LYS A 21 5.195 -1.864 -5.563 1.00 0.00 C ATOM 282 NZ LYS A 21 5.463 -3.194 -4.951 1.00 0.00 N ATOM 0 H LYS A 21 2.115 1.122 -2.862 1.00 0.00 H new ATOM 0 HA LYS A 21 3.525 -0.463 -1.196 1.00 0.00 H new ATOM 0 HB2 LYS A 21 4.193 0.813 -3.851 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.374 -0.212 -3.061 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.010 -2.135 -3.227 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.550 -1.199 -3.480 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.054 -2.018 -5.631 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.654 -0.372 -5.672 1.00 0.00 H new ATOM 0 HE2 LYS A 21 5.294 -1.936 -6.646 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.944 -1.150 -5.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.900 -3.820 -5.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.108 -3.081 -4.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.569 -3.612 -4.624 1.00 0.00 H new ATOM 296 N ALA A 22 5.159 2.398 -1.556 1.00 0.00 N ATOM 297 CA ALA A 22 6.159 3.258 -0.936 1.00 0.00 C ATOM 298 C ALA A 22 5.778 3.596 0.501 1.00 0.00 C ATOM 299 O ALA A 22 6.519 3.298 1.437 1.00 0.00 O ATOM 300 CB ALA A 22 6.339 4.531 -1.750 1.00 0.00 C ATOM 0 H ALA A 22 4.744 2.779 -2.406 1.00 0.00 H new ATOM 0 HA ALA A 22 7.105 2.717 -0.915 1.00 0.00 H new ATOM 0 HB1 ALA A 22 7.089 5.164 -1.275 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.666 4.275 -2.758 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.391 5.067 -1.801 1.00 0.00 H new ATOM 306 N ALA A 23 4.617 4.222 0.669 1.00 0.00 N ATOM 307 CA ALA A 23 4.137 4.600 1.992 1.00 0.00 C ATOM 308 C ALA A 23 4.322 3.460 2.989 1.00 0.00 C ATOM 309 O ALA A 23 4.920 3.641 4.049 1.00 0.00 O ATOM 310 CB ALA A 23 2.675 5.013 1.925 1.00 0.00 C ATOM 0 H ALA A 23 3.992 4.478 -0.095 1.00 0.00 H new ATOM 0 HA ALA A 23 4.727 5.449 2.337 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.330 5.293 2.920 1.00 0.00 H new ATOM 0 HB2 ALA A 23 2.568 5.863 1.251 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.078 4.179 1.555 1.00 0.00 H new ATOM 316 N VAL A 24 3.803 2.287 2.642 1.00 0.00 N ATOM 317 CA VAL A 24 3.910 1.118 3.506 1.00 0.00 C ATOM 318 C VAL A 24 5.348 0.906 3.967 1.00 0.00 C ATOM 319 O VAL A 24 5.591 0.377 5.051 1.00 0.00 O ATOM 320 CB VAL A 24 3.419 -0.155 2.792 1.00 0.00 C ATOM 321 CG1 VAL A 24 3.676 -1.383 3.652 1.00 0.00 C ATOM 322 CG2 VAL A 24 1.942 -0.036 2.447 1.00 0.00 C ATOM 0 H VAL A 24 3.304 2.121 1.768 1.00 0.00 H new ATOM 0 HA VAL A 24 3.277 1.306 4.373 1.00 0.00 H new ATOM 0 HB VAL A 24 3.978 -0.268 1.863 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.322 -2.273 3.131 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.745 -1.476 3.844 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.145 -1.282 4.599 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.612 -0.944 1.943 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.365 0.102 3.361 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.790 0.820 1.789 1.00 0.00 H new ATOM 332 N MET A 25 6.297 1.322 3.136 1.00 0.00 N ATOM 333 CA MET A 25 7.712 1.180 3.459 1.00 0.00 C ATOM 334 C MET A 25 8.175 2.303 4.381 1.00 0.00 C ATOM 335 O MET A 25 9.012 2.095 5.260 1.00 0.00 O ATOM 336 CB MET A 25 8.552 1.175 2.180 1.00 0.00 C ATOM 337 CG MET A 25 8.278 -0.018 1.278 1.00 0.00 C ATOM 338 SD MET A 25 9.330 -1.432 1.659 1.00 0.00 S ATOM 339 CE MET A 25 8.440 -2.748 0.831 1.00 0.00 C ATOM 0 H MET A 25 6.112 1.760 2.234 1.00 0.00 H new ATOM 0 HA MET A 25 7.847 0.230 3.977 1.00 0.00 H new ATOM 0 HB2 MET A 25 8.358 2.092 1.624 1.00 0.00 H new ATOM 0 HB3 MET A 25 9.608 1.182 2.449 1.00 0.00 H new ATOM 0 HG2 MET A 25 7.233 -0.311 1.377 1.00 0.00 H new ATOM 0 HG3 MET A 25 8.431 0.274 0.239 1.00 0.00 H new ATOM 0 HE1 MET A 25 8.968 -3.691 0.975 1.00 0.00 H new ATOM 0 HE2 MET A 25 7.436 -2.827 1.248 1.00 0.00 H new ATOM 0 HE3 MET A 25 8.374 -2.528 -0.235 1.00 0.00 H new ATOM 349 N LYS A 26 7.626 3.496 4.175 1.00 0.00 N ATOM 350 CA LYS A 26 7.982 4.653 4.988 1.00 0.00 C ATOM 351 C LYS A 26 7.268 4.611 6.335 1.00 0.00 C ATOM 352 O LYS A 26 7.908 4.557 7.386 1.00 0.00 O ATOM 353 CB LYS A 26 7.628 5.947 4.251 1.00 0.00 C ATOM 354 CG LYS A 26 7.794 7.195 5.101 1.00 0.00 C ATOM 355 CD LYS A 26 6.966 8.350 4.563 1.00 0.00 C ATOM 356 CE LYS A 26 6.641 9.359 5.654 1.00 0.00 C ATOM 357 NZ LYS A 26 6.452 10.730 5.103 1.00 0.00 N ATOM 0 H LYS A 26 6.933 3.687 3.452 1.00 0.00 H new ATOM 0 HA LYS A 26 9.057 4.625 5.166 1.00 0.00 H new ATOM 0 HB2 LYS A 26 8.257 6.035 3.365 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.596 5.888 3.905 1.00 0.00 H new ATOM 0 HG2 LYS A 26 7.496 6.980 6.127 1.00 0.00 H new ATOM 0 HG3 LYS A 26 8.845 7.481 5.127 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.510 8.845 3.758 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.041 7.966 4.133 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.736 9.050 6.177 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.446 9.371 6.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.828 11.429 5.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.957 10.813 4.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.438 10.906 4.951 1.00 0.00 H new ATOM 371 N TYR A 27 5.941 4.636 6.298 1.00 0.00 N ATOM 372 CA TYR A 27 5.141 4.602 7.516 1.00 0.00 C ATOM 373 C TYR A 27 5.155 3.209 8.138 1.00 0.00 C ATOM 374 O TYR A 27 5.042 3.058 9.354 1.00 0.00 O ATOM 375 CB TYR A 27 3.701 5.025 7.218 1.00 0.00 C ATOM 376 CG TYR A 27 3.593 6.383 6.563 1.00 0.00 C ATOM 377 CD1 TYR A 27 3.783 6.534 5.195 1.00 0.00 C ATOM 378 CD2 TYR A 27 3.301 7.516 7.312 1.00 0.00 C ATOM 379 CE1 TYR A 27 3.686 7.773 4.592 1.00 0.00 C ATOM 380 CE2 TYR A 27 3.200 8.760 6.718 1.00 0.00 C ATOM 381 CZ TYR A 27 3.394 8.883 5.358 1.00 0.00 C ATOM 382 OH TYR A 27 3.295 10.119 4.761 1.00 0.00 O ATOM 0 H TYR A 27 5.396 4.680 5.437 1.00 0.00 H new ATOM 0 HA TYR A 27 5.579 5.303 8.227 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.239 4.280 6.570 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.134 5.033 8.149 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.011 5.667 4.592 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.150 7.423 8.377 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.838 7.872 3.527 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.971 9.630 7.315 1.00 0.00 H new ATOM 0 HH TYR A 27 3.083 10.794 5.439 1.00 0.00 H new ATOM 392 N GLY A 28 5.294 2.191 7.293 1.00 0.00 N ATOM 393 CA GLY A 28 5.320 0.823 7.776 1.00 0.00 C ATOM 394 C GLY A 28 3.997 0.112 7.577 1.00 0.00 C ATOM 395 O GLY A 28 3.021 0.714 7.127 1.00 0.00 O ATOM 0 H GLY A 28 5.389 2.290 6.282 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.106 0.273 7.258 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.574 0.820 8.836 1.00 0.00 H new ATOM 399 N LYS A 29 3.962 -1.174 7.911 1.00 0.00 N ATOM 400 CA LYS A 29 2.748 -1.969 7.766 1.00 0.00 C ATOM 401 C LYS A 29 1.900 -1.903 9.032 1.00 0.00 C ATOM 402 O LYS A 29 1.266 -2.884 9.417 1.00 0.00 O ATOM 403 CB LYS A 29 3.103 -3.425 7.453 1.00 0.00 C ATOM 404 CG LYS A 29 3.965 -3.588 6.212 1.00 0.00 C ATOM 405 CD LYS A 29 4.519 -4.998 6.100 1.00 0.00 C ATOM 406 CE LYS A 29 3.577 -5.908 5.328 1.00 0.00 C ATOM 407 NZ LYS A 29 3.679 -7.323 5.778 1.00 0.00 N ATOM 0 H LYS A 29 4.760 -1.688 8.284 1.00 0.00 H new ATOM 0 HA LYS A 29 2.169 -1.556 6.940 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.626 -3.854 8.307 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.183 -3.995 7.323 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.375 -3.356 5.325 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.788 -2.874 6.243 1.00 0.00 H new ATOM 0 HD2 LYS A 29 5.489 -4.970 5.603 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.684 -5.405 7.097 1.00 0.00 H new ATOM 0 HE2 LYS A 29 2.552 -5.560 5.454 1.00 0.00 H new ATOM 0 HE3 LYS A 29 3.805 -5.848 4.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 4.034 -7.911 4.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 4.334 -7.385 6.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 2.740 -7.664 6.068 1.00 0.00 H new ATOM 421 N ASN A 30 1.892 -0.738 9.672 1.00 0.00 N ATOM 422 CA ASN A 30 1.119 -0.544 10.894 1.00 0.00 C ATOM 423 C ASN A 30 0.220 0.683 10.780 1.00 0.00 C ATOM 424 O ASN A 30 -0.882 0.710 11.328 1.00 0.00 O ATOM 425 CB ASN A 30 2.055 -0.395 12.095 1.00 0.00 C ATOM 426 CG ASN A 30 3.304 0.398 11.760 1.00 0.00 C ATOM 427 OD1 ASN A 30 3.365 1.607 11.989 1.00 0.00 O ATOM 428 ND2 ASN A 30 4.307 -0.280 11.215 1.00 0.00 N ATOM 0 H ASN A 30 2.411 0.085 9.365 1.00 0.00 H new ATOM 0 HA ASN A 30 0.489 -1.421 11.039 1.00 0.00 H new ATOM 0 HB2 ASN A 30 1.522 0.098 12.908 1.00 0.00 H new ATOM 0 HB3 ASN A 30 2.341 -1.384 12.454 1.00 0.00 H new ATOM 0 HD21 ASN A 30 5.172 0.200 10.968 1.00 0.00 H new ATOM 0 HD22 ASN A 30 4.212 -1.281 11.043 1.00 0.00 H new ATOM 435 N GLN A 31 0.699 1.696 10.066 1.00 0.00 N ATOM 436 CA GLN A 31 -0.061 2.927 9.880 1.00 0.00 C ATOM 437 C GLN A 31 -1.003 2.810 8.686 1.00 0.00 C ATOM 438 O GLN A 31 -1.171 3.759 7.921 1.00 0.00 O ATOM 439 CB GLN A 31 0.885 4.112 9.684 1.00 0.00 C ATOM 440 CG GLN A 31 1.906 4.266 10.800 1.00 0.00 C ATOM 441 CD GLN A 31 2.328 5.707 11.010 1.00 0.00 C ATOM 442 OE1 GLN A 31 1.496 6.580 11.260 1.00 0.00 O ATOM 443 NE2 GLN A 31 3.627 5.965 10.909 1.00 0.00 N ATOM 0 H GLN A 31 1.610 1.689 9.607 1.00 0.00 H new ATOM 0 HA GLN A 31 -0.658 3.094 10.776 1.00 0.00 H new ATOM 0 HB2 GLN A 31 1.410 3.994 8.736 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.297 5.027 9.611 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.487 3.875 11.727 1.00 0.00 H new ATOM 0 HG3 GLN A 31 2.785 3.664 10.569 1.00 0.00 H new ATOM 0 HE21 GLN A 31 4.282 5.211 10.700 1.00 0.00 H new ATOM 0 HE22 GLN A 31 3.970 6.917 11.040 1.00 0.00 H new ATOM 452 N TRP A 32 -1.613 1.640 8.533 1.00 0.00 N ATOM 453 CA TRP A 32 -2.537 1.399 7.430 1.00 0.00 C ATOM 454 C TRP A 32 -3.612 2.479 7.375 1.00 0.00 C ATOM 455 O TRP A 32 -4.029 2.898 6.296 1.00 0.00 O ATOM 456 CB TRP A 32 -3.188 0.022 7.575 1.00 0.00 C ATOM 457 CG TRP A 32 -2.245 -1.111 7.306 1.00 0.00 C ATOM 458 CD1 TRP A 32 -1.897 -2.110 8.170 1.00 0.00 C ATOM 459 CD2 TRP A 32 -1.527 -1.360 6.092 1.00 0.00 C ATOM 460 NE1 TRP A 32 -1.007 -2.965 7.566 1.00 0.00 N ATOM 461 CE2 TRP A 32 -0.765 -2.527 6.291 1.00 0.00 C ATOM 462 CE3 TRP A 32 -1.457 -0.712 4.857 1.00 0.00 C ATOM 463 CZ2 TRP A 32 0.058 -3.057 5.300 1.00 0.00 C ATOM 464 CZ3 TRP A 32 -0.640 -1.238 3.874 1.00 0.00 C ATOM 465 CH2 TRP A 32 0.108 -2.401 4.100 1.00 0.00 C ATOM 0 H TRP A 32 -1.485 0.844 9.158 1.00 0.00 H new ATOM 0 HA TRP A 32 -1.969 1.429 6.500 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -3.588 -0.079 8.584 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -4.033 -0.047 6.889 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -2.267 -2.213 9.179 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -0.594 -3.792 7.997 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -2.031 0.184 4.673 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 0.636 -3.953 5.472 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -0.577 -0.744 2.916 1.00 0.00 H new ATOM 0 HH2 TRP A 32 0.737 -2.787 3.311 1.00 0.00 H new ATOM 476 N SER A 33 -4.056 2.927 8.546 1.00 0.00 N ATOM 477 CA SER A 33 -5.085 3.956 8.630 1.00 0.00 C ATOM 478 C SER A 33 -4.595 5.265 8.017 1.00 0.00 C ATOM 479 O SER A 33 -5.290 5.884 7.211 1.00 0.00 O ATOM 480 CB SER A 33 -5.492 4.183 10.087 1.00 0.00 C ATOM 481 OG SER A 33 -4.390 4.624 10.861 1.00 0.00 O ATOM 0 H SER A 33 -3.719 2.593 9.449 1.00 0.00 H new ATOM 0 HA SER A 33 -5.953 3.613 8.067 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.292 4.922 10.134 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.888 3.258 10.506 1.00 0.00 H new ATOM 0 HG SER A 33 -4.676 4.764 11.788 1.00 0.00 H new ATOM 487 N ARG A 34 -3.394 5.680 8.406 1.00 0.00 N ATOM 488 CA ARG A 34 -2.811 6.916 7.897 1.00 0.00 C ATOM 489 C ARG A 34 -2.505 6.799 6.406 1.00 0.00 C ATOM 490 O ARG A 34 -2.853 7.681 5.621 1.00 0.00 O ATOM 491 CB ARG A 34 -1.533 7.256 8.665 1.00 0.00 C ATOM 492 CG ARG A 34 -1.116 8.712 8.539 1.00 0.00 C ATOM 493 CD ARG A 34 0.369 8.892 8.812 1.00 0.00 C ATOM 494 NE ARG A 34 0.748 10.301 8.872 1.00 0.00 N ATOM 495 CZ ARG A 34 0.791 11.096 7.808 1.00 0.00 C ATOM 496 NH1 ARG A 34 0.479 10.622 6.610 1.00 0.00 N ATOM 497 NH2 ARG A 34 1.146 12.367 7.943 1.00 0.00 N ATOM 0 H ARG A 34 -2.806 5.179 9.072 1.00 0.00 H new ATOM 0 HA ARG A 34 -3.537 7.717 8.040 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.678 7.018 9.719 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.723 6.622 8.304 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -1.349 9.073 7.537 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.692 9.318 9.238 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.626 8.407 9.754 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.944 8.395 8.031 1.00 0.00 H new ATOM 0 HE ARG A 34 0.993 10.696 9.780 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.205 9.645 6.503 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.513 11.234 5.795 1.00 0.00 H new ATOM 0 HH21 ARG A 34 1.386 12.734 8.864 1.00 0.00 H new ATOM 0 HH22 ARG A 34 1.179 12.977 7.126 1.00 0.00 H new ATOM 511 N ILE A 35 -1.853 5.706 6.025 1.00 0.00 N ATOM 512 CA ILE A 35 -1.502 5.474 4.630 1.00 0.00 C ATOM 513 C ILE A 35 -2.699 5.709 3.715 1.00 0.00 C ATOM 514 O ILE A 35 -2.576 6.341 2.666 1.00 0.00 O ATOM 515 CB ILE A 35 -0.977 4.042 4.412 1.00 0.00 C ATOM 516 CG1 ILE A 35 0.313 3.822 5.204 1.00 0.00 C ATOM 517 CG2 ILE A 35 -0.747 3.782 2.931 1.00 0.00 C ATOM 518 CD1 ILE A 35 0.699 2.366 5.338 1.00 0.00 C ATOM 0 H ILE A 35 -1.557 4.967 6.663 1.00 0.00 H new ATOM 0 HA ILE A 35 -0.713 6.184 4.381 1.00 0.00 H new ATOM 0 HB ILE A 35 -1.726 3.337 4.772 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.125 4.361 4.717 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.197 4.252 6.199 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.376 2.766 2.793 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -1.686 3.902 2.390 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -0.014 4.491 2.547 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.623 2.286 5.911 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.095 1.825 5.852 1.00 0.00 H new ATOM 0 HD13 ILE A 35 0.848 1.936 4.347 1.00 0.00 H new ATOM 530 N ALA A 36 -3.857 5.199 4.121 1.00 0.00 N ATOM 531 CA ALA A 36 -5.077 5.357 3.340 1.00 0.00 C ATOM 532 C ALA A 36 -5.334 6.825 3.015 1.00 0.00 C ATOM 533 O ALA A 36 -5.690 7.167 1.887 1.00 0.00 O ATOM 534 CB ALA A 36 -6.263 4.765 4.088 1.00 0.00 C ATOM 0 H ALA A 36 -3.976 4.673 4.987 1.00 0.00 H new ATOM 0 HA ALA A 36 -4.949 4.820 2.400 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -7.168 4.890 3.493 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -6.089 3.704 4.265 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -6.383 5.277 5.043 1.00 0.00 H new ATOM 540 N SER A 37 -5.153 7.687 4.010 1.00 0.00 N ATOM 541 CA SER A 37 -5.370 9.118 3.830 1.00 0.00 C ATOM 542 C SER A 37 -4.660 9.622 2.577 1.00 0.00 C ATOM 543 O SER A 37 -5.205 10.430 1.823 1.00 0.00 O ATOM 544 CB SER A 37 -4.875 9.888 5.055 1.00 0.00 C ATOM 545 OG SER A 37 -5.510 11.151 5.155 1.00 0.00 O ATOM 0 H SER A 37 -4.857 7.420 4.949 1.00 0.00 H new ATOM 0 HA SER A 37 -6.440 9.286 3.712 1.00 0.00 H new ATOM 0 HB2 SER A 37 -5.070 9.307 5.957 1.00 0.00 H new ATOM 0 HB3 SER A 37 -3.795 10.024 4.991 1.00 0.00 H new ATOM 0 HG SER A 37 -5.177 11.623 5.947 1.00 0.00 H new ATOM 551 N LEU A 38 -3.442 9.140 2.361 1.00 0.00 N ATOM 552 CA LEU A 38 -2.655 9.541 1.200 1.00 0.00 C ATOM 553 C LEU A 38 -3.433 9.307 -0.091 1.00 0.00 C ATOM 554 O LEU A 38 -3.545 10.201 -0.932 1.00 0.00 O ATOM 555 CB LEU A 38 -1.336 8.767 1.161 1.00 0.00 C ATOM 556 CG LEU A 38 -0.516 8.773 2.452 1.00 0.00 C ATOM 557 CD1 LEU A 38 0.579 7.720 2.393 1.00 0.00 C ATOM 558 CD2 LEU A 38 0.078 10.151 2.700 1.00 0.00 C ATOM 0 H LEU A 38 -2.977 8.471 2.975 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.441 10.606 1.287 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -1.553 7.732 0.897 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -0.720 9.178 0.361 1.00 0.00 H new ATOM 0 HG LEU A 38 -1.179 8.531 3.283 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.152 7.739 3.320 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.130 6.735 2.264 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.241 7.930 1.553 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.658 10.136 3.623 1.00 0.00 H new ATOM 0 HD22 LEU A 38 0.727 10.423 1.868 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.725 10.883 2.788 1.00 0.00 H new ATOM 570 N LEU A 39 -3.970 8.102 -0.242 1.00 0.00 N ATOM 571 CA LEU A 39 -4.741 7.750 -1.430 1.00 0.00 C ATOM 572 C LEU A 39 -6.178 8.246 -1.313 1.00 0.00 C ATOM 573 O LEU A 39 -6.805 8.122 -0.261 1.00 0.00 O ATOM 574 CB LEU A 39 -4.727 6.236 -1.642 1.00 0.00 C ATOM 575 CG LEU A 39 -3.368 5.550 -1.497 1.00 0.00 C ATOM 576 CD1 LEU A 39 -3.541 4.121 -1.006 1.00 0.00 C ATOM 577 CD2 LEU A 39 -2.615 5.574 -2.819 1.00 0.00 C ATOM 0 H LEU A 39 -3.886 7.351 0.443 1.00 0.00 H new ATOM 0 HA LEU A 39 -4.278 8.234 -2.290 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -5.418 5.783 -0.931 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -5.113 6.025 -2.639 1.00 0.00 H new ATOM 0 HG LEU A 39 -2.783 6.098 -0.758 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -2.563 3.649 -0.909 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.039 4.127 -0.036 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -4.145 3.561 -1.720 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.650 5.082 -2.697 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -3.196 5.051 -3.578 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -2.458 6.607 -3.130 1.00 0.00 H new ATOM 589 N HIS A 40 -6.696 8.806 -2.402 1.00 0.00 N ATOM 590 CA HIS A 40 -8.062 9.318 -2.422 1.00 0.00 C ATOM 591 C HIS A 40 -9.062 8.189 -2.648 1.00 0.00 C ATOM 592 O HIS A 40 -8.864 7.334 -3.512 1.00 0.00 O ATOM 593 CB HIS A 40 -8.216 10.377 -3.514 1.00 0.00 C ATOM 594 CG HIS A 40 -9.609 10.913 -3.637 1.00 0.00 C ATOM 595 ND1 HIS A 40 -10.600 11.020 -2.721 1.00 0.00 N flip ATOM 596 CD2 HIS A 40 -10.120 11.418 -4.814 1.00 0.00 C flip ATOM 597 CE1 HIS A 40 -11.681 11.583 -3.355 1.00 0.00 C flip ATOM 598 NE2 HIS A 40 -11.365 11.814 -4.617 1.00 0.00 N flip ATOM 0 H HIS A 40 -6.191 8.917 -3.281 1.00 0.00 H new ATOM 0 HA HIS A 40 -8.267 9.773 -1.453 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -7.535 11.202 -3.307 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -7.915 9.948 -4.470 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -10.553 10.736 -1.743 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -9.586 11.480 -5.751 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -12.634 11.801 -2.896 1.00 0.00 H new ATOM 607 N ARG A 41 -10.137 8.191 -1.866 1.00 0.00 N ATOM 608 CA ARG A 41 -11.167 7.165 -1.980 1.00 0.00 C ATOM 609 C ARG A 41 -10.618 5.798 -1.584 1.00 0.00 C ATOM 610 O ARG A 41 -10.891 4.793 -2.241 1.00 0.00 O ATOM 611 CB ARG A 41 -11.710 7.114 -3.409 1.00 0.00 C ATOM 612 CG ARG A 41 -12.225 8.452 -3.913 1.00 0.00 C ATOM 613 CD ARG A 41 -13.350 8.273 -4.921 1.00 0.00 C ATOM 614 NE ARG A 41 -12.848 8.173 -6.289 1.00 0.00 N ATOM 615 CZ ARG A 41 -12.581 9.226 -7.052 1.00 0.00 C ATOM 616 NH1 ARG A 41 -12.766 10.453 -6.584 1.00 0.00 N ATOM 617 NH2 ARG A 41 -12.127 9.054 -8.287 1.00 0.00 N ATOM 0 H ARG A 41 -10.317 8.892 -1.147 1.00 0.00 H new ATOM 0 HA ARG A 41 -11.978 7.423 -1.299 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -10.922 6.763 -4.076 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -12.517 6.383 -3.456 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -12.580 9.047 -3.071 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -11.408 9.008 -4.373 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -13.917 7.375 -4.676 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -14.039 9.114 -4.848 1.00 0.00 H new ATOM 0 HE ARG A 41 -12.694 7.243 -6.679 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -13.114 10.590 -5.635 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -12.560 11.260 -7.173 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -11.983 8.112 -8.651 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -11.922 9.864 -8.872 1.00 0.00 H new ATOM 631 N LYS A 42 -9.843 5.767 -0.505 1.00 0.00 N ATOM 632 CA LYS A 42 -9.256 4.524 -0.019 1.00 0.00 C ATOM 633 C LYS A 42 -9.267 4.476 1.505 1.00 0.00 C ATOM 634 O LYS A 42 -9.131 5.503 2.169 1.00 0.00 O ATOM 635 CB LYS A 42 -7.822 4.377 -0.534 1.00 0.00 C ATOM 636 CG LYS A 42 -7.734 4.168 -2.036 1.00 0.00 C ATOM 637 CD LYS A 42 -8.216 2.784 -2.435 1.00 0.00 C ATOM 638 CE LYS A 42 -8.668 2.748 -3.887 1.00 0.00 C ATOM 639 NZ LYS A 42 -7.514 2.787 -4.828 1.00 0.00 N ATOM 0 H LYS A 42 -9.607 6.590 0.050 1.00 0.00 H new ATOM 0 HA LYS A 42 -9.857 3.697 -0.395 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -7.255 5.269 -0.266 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -7.348 3.535 -0.030 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -8.332 4.924 -2.545 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -6.703 4.304 -2.363 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -7.414 2.061 -2.284 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -9.041 2.485 -1.789 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -9.250 1.844 -4.064 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -9.326 3.594 -4.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -7.823 3.178 -5.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -6.763 3.387 -4.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -7.149 1.823 -4.970 1.00 0.00 H new ATOM 653 N SER A 43 -9.430 3.276 2.054 1.00 0.00 N ATOM 654 CA SER A 43 -9.461 3.095 3.501 1.00 0.00 C ATOM 655 C SER A 43 -8.440 2.049 3.939 1.00 0.00 C ATOM 656 O SER A 43 -7.913 1.298 3.119 1.00 0.00 O ATOM 657 CB SER A 43 -10.862 2.678 3.954 1.00 0.00 C ATOM 658 OG SER A 43 -11.786 3.741 3.795 1.00 0.00 O ATOM 0 H SER A 43 -9.543 2.415 1.519 1.00 0.00 H new ATOM 0 HA SER A 43 -9.204 4.046 3.967 1.00 0.00 H new ATOM 0 HB2 SER A 43 -11.193 1.815 3.376 1.00 0.00 H new ATOM 0 HB3 SER A 43 -10.833 2.370 4.999 1.00 0.00 H new ATOM 0 HG SER A 43 -12.674 3.449 4.090 1.00 0.00 H new ATOM 664 N ALA A 44 -8.167 2.007 5.239 1.00 0.00 N ATOM 665 CA ALA A 44 -7.212 1.053 5.789 1.00 0.00 C ATOM 666 C ALA A 44 -7.501 -0.360 5.294 1.00 0.00 C ATOM 667 O ALA A 44 -6.589 -1.097 4.918 1.00 0.00 O ATOM 668 CB ALA A 44 -7.236 1.098 7.309 1.00 0.00 C ATOM 0 H ALA A 44 -8.594 2.623 5.931 1.00 0.00 H new ATOM 0 HA ALA A 44 -6.217 1.334 5.445 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -6.518 0.380 7.706 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -6.972 2.100 7.648 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -8.235 0.846 7.665 1.00 0.00 H new ATOM 674 N LYS A 45 -8.776 -0.734 5.298 1.00 0.00 N ATOM 675 CA LYS A 45 -9.187 -2.059 4.850 1.00 0.00 C ATOM 676 C LYS A 45 -8.596 -2.377 3.480 1.00 0.00 C ATOM 677 O LYS A 45 -7.881 -3.366 3.318 1.00 0.00 O ATOM 678 CB LYS A 45 -10.714 -2.150 4.791 1.00 0.00 C ATOM 679 CG LYS A 45 -11.246 -3.562 4.960 1.00 0.00 C ATOM 680 CD LYS A 45 -11.097 -4.371 3.682 1.00 0.00 C ATOM 681 CE LYS A 45 -11.929 -5.643 3.727 1.00 0.00 C ATOM 682 NZ LYS A 45 -11.265 -6.713 4.522 1.00 0.00 N ATOM 0 H LYS A 45 -9.543 -0.137 5.607 1.00 0.00 H new ATOM 0 HA LYS A 45 -8.813 -2.790 5.567 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -11.138 -1.516 5.569 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -11.057 -1.754 3.835 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -10.712 -4.058 5.770 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -12.297 -3.524 5.247 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -11.403 -3.765 2.829 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -10.048 -4.626 3.532 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -12.905 -5.423 4.159 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -12.102 -6.000 2.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -11.864 -7.563 4.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -10.344 -6.941 4.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -11.123 -6.383 5.498 1.00 0.00 H new ATOM 696 N GLN A 46 -8.898 -1.533 2.499 1.00 0.00 N ATOM 697 CA GLN A 46 -8.395 -1.725 1.144 1.00 0.00 C ATOM 698 C GLN A 46 -6.870 -1.709 1.122 1.00 0.00 C ATOM 699 O GLN A 46 -6.239 -2.576 0.516 1.00 0.00 O ATOM 700 CB GLN A 46 -8.942 -0.639 0.216 1.00 0.00 C ATOM 701 CG GLN A 46 -10.257 -1.013 -0.449 1.00 0.00 C ATOM 702 CD GLN A 46 -10.164 -2.299 -1.245 1.00 0.00 C ATOM 703 OE1 GLN A 46 -9.079 -2.709 -1.660 1.00 0.00 O ATOM 704 NE2 GLN A 46 -11.304 -2.945 -1.463 1.00 0.00 N ATOM 0 H GLN A 46 -9.488 -0.710 2.617 1.00 0.00 H new ATOM 0 HA GLN A 46 -8.735 -2.699 0.792 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -9.081 0.279 0.787 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -8.202 -0.425 -0.555 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -11.029 -1.118 0.314 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -10.569 -0.204 -1.109 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -12.180 -2.569 -1.101 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -11.303 -3.817 -1.993 1.00 0.00 H new ATOM 713 N CYS A 47 -6.284 -0.718 1.785 1.00 0.00 N ATOM 714 CA CYS A 47 -4.833 -0.589 1.841 1.00 0.00 C ATOM 715 C CYS A 47 -4.191 -1.877 2.347 1.00 0.00 C ATOM 716 O CYS A 47 -3.144 -2.298 1.853 1.00 0.00 O ATOM 717 CB CYS A 47 -4.438 0.581 2.744 1.00 0.00 C ATOM 718 SG CYS A 47 -4.783 2.208 2.036 1.00 0.00 S ATOM 0 H CYS A 47 -6.792 0.008 2.291 1.00 0.00 H new ATOM 0 HA CYS A 47 -4.471 -0.397 0.831 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -4.968 0.489 3.692 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -3.373 0.511 2.966 1.00 0.00 H new ATOM 0 HG CYS A 47 -6.048 2.478 2.165 1.00 0.00 H new ATOM 724 N LYS A 48 -4.824 -2.498 3.336 1.00 0.00 N ATOM 725 CA LYS A 48 -4.316 -3.738 3.911 1.00 0.00 C ATOM 726 C LYS A 48 -4.570 -4.916 2.975 1.00 0.00 C ATOM 727 O LYS A 48 -3.671 -5.713 2.707 1.00 0.00 O ATOM 728 CB LYS A 48 -4.971 -4.002 5.268 1.00 0.00 C ATOM 729 CG LYS A 48 -4.246 -5.044 6.102 1.00 0.00 C ATOM 730 CD LYS A 48 -4.568 -4.899 7.580 1.00 0.00 C ATOM 731 CE LYS A 48 -3.717 -5.830 8.430 1.00 0.00 C ATOM 732 NZ LYS A 48 -4.198 -7.237 8.362 1.00 0.00 N ATOM 0 H LYS A 48 -5.691 -2.163 3.757 1.00 0.00 H new ATOM 0 HA LYS A 48 -3.240 -3.631 4.049 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -5.016 -3.068 5.828 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -5.999 -4.328 5.108 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.527 -6.041 5.764 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.171 -4.947 5.952 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -4.401 -3.867 7.890 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -5.623 -5.115 7.746 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.681 -5.784 8.094 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -3.731 -5.491 9.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -3.592 -7.840 8.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -5.178 -7.286 8.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -4.160 -7.570 7.377 1.00 0.00 H new ATOM 746 N ALA A 49 -5.799 -5.018 2.479 1.00 0.00 N ATOM 747 CA ALA A 49 -6.169 -6.095 1.571 1.00 0.00 C ATOM 748 C ALA A 49 -5.414 -5.985 0.251 1.00 0.00 C ATOM 749 O ALA A 49 -4.620 -6.859 -0.096 1.00 0.00 O ATOM 750 CB ALA A 49 -7.671 -6.085 1.324 1.00 0.00 C ATOM 0 H ALA A 49 -6.555 -4.367 2.691 1.00 0.00 H new ATOM 0 HA ALA A 49 -5.895 -7.041 2.039 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -7.933 -6.895 0.644 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -8.196 -6.221 2.269 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -7.961 -5.132 0.882 1.00 0.00 H new ATOM 756 N ARG A 50 -5.666 -4.905 -0.482 1.00 0.00 N ATOM 757 CA ARG A 50 -5.011 -4.682 -1.765 1.00 0.00 C ATOM 758 C ARG A 50 -3.530 -5.042 -1.689 1.00 0.00 C ATOM 759 O ARG A 50 -2.984 -5.660 -2.602 1.00 0.00 O ATOM 760 CB ARG A 50 -5.170 -3.223 -2.196 1.00 0.00 C ATOM 761 CG ARG A 50 -4.171 -2.788 -3.255 1.00 0.00 C ATOM 762 CD ARG A 50 -4.299 -3.624 -4.519 1.00 0.00 C ATOM 763 NE ARG A 50 -3.882 -2.886 -5.708 1.00 0.00 N ATOM 764 CZ ARG A 50 -4.305 -3.170 -6.935 1.00 0.00 C ATOM 765 NH1 ARG A 50 -5.153 -4.169 -7.133 1.00 0.00 N ATOM 766 NH2 ARG A 50 -3.880 -2.452 -7.967 1.00 0.00 N ATOM 0 H ARG A 50 -6.319 -4.171 -0.209 1.00 0.00 H new ATOM 0 HA ARG A 50 -5.487 -5.326 -2.504 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -6.180 -3.074 -2.578 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -5.062 -2.581 -1.322 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -4.329 -1.737 -3.495 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -3.159 -2.876 -2.860 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -3.693 -4.525 -4.421 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -5.333 -3.947 -4.637 1.00 0.00 H new ATOM 0 HE ARG A 50 -3.230 -2.110 -5.590 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -5.483 -4.722 -6.342 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -5.476 -4.385 -8.076 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -3.228 -1.682 -7.818 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -4.205 -2.671 -8.909 1.00 0.00 H new ATOM 780 N TRP A 51 -2.887 -4.650 -0.595 1.00 0.00 N ATOM 781 CA TRP A 51 -1.469 -4.931 -0.400 1.00 0.00 C ATOM 782 C TRP A 51 -1.228 -6.428 -0.238 1.00 0.00 C ATOM 783 O TRP A 51 -0.668 -7.076 -1.123 1.00 0.00 O ATOM 784 CB TRP A 51 -0.943 -4.182 0.825 1.00 0.00 C ATOM 785 CG TRP A 51 0.354 -4.725 1.342 1.00 0.00 C ATOM 786 CD1 TRP A 51 0.518 -5.758 2.221 1.00 0.00 C ATOM 787 CD2 TRP A 51 1.669 -4.263 1.015 1.00 0.00 C ATOM 788 NE1 TRP A 51 1.855 -5.966 2.459 1.00 0.00 N ATOM 789 CE2 TRP A 51 2.582 -5.062 1.730 1.00 0.00 C ATOM 790 CE3 TRP A 51 2.164 -3.253 0.185 1.00 0.00 C ATOM 791 CZ2 TRP A 51 3.960 -4.879 1.640 1.00 0.00 C ATOM 792 CZ3 TRP A 51 3.531 -3.073 0.098 1.00 0.00 C ATOM 793 CH2 TRP A 51 4.416 -3.883 0.821 1.00 0.00 C ATOM 0 H TRP A 51 -3.325 -4.137 0.170 1.00 0.00 H new ATOM 0 HA TRP A 51 -0.932 -4.589 -1.284 1.00 0.00 H new ATOM 0 HB2 TRP A 51 -0.812 -3.130 0.570 1.00 0.00 H new ATOM 0 HB3 TRP A 51 -1.689 -4.228 1.618 1.00 0.00 H new ATOM 0 HD1 TRP A 51 -0.286 -6.328 2.664 1.00 0.00 H new ATOM 0 HE1 TRP A 51 2.243 -6.678 3.078 1.00 0.00 H new ATOM 0 HE3 TRP A 51 1.490 -2.625 -0.378 1.00 0.00 H new ATOM 0 HZ2 TRP A 51 4.644 -5.502 2.197 1.00 0.00 H new ATOM 0 HZ3 TRP A 51 3.924 -2.294 -0.539 1.00 0.00 H new ATOM 0 HH2 TRP A 51 5.479 -3.718 0.730 1.00 0.00 H new ATOM 804 N TYR A 52 -1.654 -6.972 0.897 1.00 0.00 N ATOM 805 CA TYR A 52 -1.482 -8.393 1.175 1.00 0.00 C ATOM 806 C TYR A 52 -2.076 -9.243 0.057 1.00 0.00 C ATOM 807 O TYR A 52 -1.784 -10.433 -0.055 1.00 0.00 O ATOM 808 CB TYR A 52 -2.136 -8.755 2.510 1.00 0.00 C ATOM 809 CG TYR A 52 -1.342 -8.306 3.715 1.00 0.00 C ATOM 810 CD1 TYR A 52 -0.101 -8.861 4.001 1.00 0.00 C ATOM 811 CD2 TYR A 52 -1.833 -7.325 4.569 1.00 0.00 C ATOM 812 CE1 TYR A 52 0.627 -8.455 5.102 1.00 0.00 C ATOM 813 CE2 TYR A 52 -1.111 -6.911 5.671 1.00 0.00 C ATOM 814 CZ TYR A 52 0.118 -7.479 5.934 1.00 0.00 C ATOM 815 OH TYR A 52 0.842 -7.070 7.031 1.00 0.00 O ATOM 0 H TYR A 52 -2.121 -6.450 1.639 1.00 0.00 H new ATOM 0 HA TYR A 52 -0.413 -8.599 1.234 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -3.129 -8.307 2.552 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -2.272 -9.835 2.557 1.00 0.00 H new ATOM 0 HD1 TYR A 52 0.302 -9.624 3.351 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -2.796 -6.879 4.367 1.00 0.00 H new ATOM 0 HE1 TYR A 52 1.589 -8.899 5.311 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -1.507 -6.147 6.323 1.00 0.00 H new ATOM 0 HH TYR A 52 0.344 -6.376 7.512 1.00 0.00 H new ATOM 825 N GLU A 53 -2.912 -8.622 -0.769 1.00 0.00 N ATOM 826 CA GLU A 53 -3.549 -9.321 -1.879 1.00 0.00 C ATOM 827 C GLU A 53 -2.543 -9.605 -2.991 1.00 0.00 C ATOM 828 O GLU A 53 -2.374 -10.749 -3.413 1.00 0.00 O ATOM 829 CB GLU A 53 -4.715 -8.497 -2.429 1.00 0.00 C ATOM 830 CG GLU A 53 -6.030 -8.748 -1.711 1.00 0.00 C ATOM 831 CD GLU A 53 -6.694 -10.040 -2.145 1.00 0.00 C ATOM 832 OE1 GLU A 53 -5.976 -11.049 -2.312 1.00 0.00 O ATOM 833 OE2 GLU A 53 -7.930 -10.044 -2.318 1.00 0.00 O ATOM 0 H GLU A 53 -3.164 -7.637 -0.691 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.930 -10.271 -1.506 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -4.467 -7.438 -2.355 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -4.840 -8.722 -3.488 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -5.853 -8.778 -0.636 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -6.707 -7.915 -1.899 1.00 0.00 H new ATOM 840 N TRP A 54 -1.879 -8.555 -3.462 1.00 0.00 N ATOM 841 CA TRP A 54 -0.891 -8.691 -4.526 1.00 0.00 C ATOM 842 C TRP A 54 0.447 -8.092 -4.106 1.00 0.00 C ATOM 843 O TRP A 54 1.508 -8.621 -4.441 1.00 0.00 O ATOM 844 CB TRP A 54 -1.389 -8.012 -5.803 1.00 0.00 C ATOM 845 CG TRP A 54 -2.880 -8.044 -5.950 1.00 0.00 C ATOM 846 CD1 TRP A 54 -3.730 -6.976 -5.914 1.00 0.00 C ATOM 847 CD2 TRP A 54 -3.696 -9.203 -6.154 1.00 0.00 C ATOM 848 NE1 TRP A 54 -5.026 -7.402 -6.083 1.00 0.00 N ATOM 849 CE2 TRP A 54 -5.032 -8.763 -6.234 1.00 0.00 C ATOM 850 CE3 TRP A 54 -3.428 -10.569 -6.280 1.00 0.00 C ATOM 851 CZ2 TRP A 54 -6.094 -9.641 -6.432 1.00 0.00 C ATOM 852 CZ3 TRP A 54 -4.483 -11.439 -6.476 1.00 0.00 C ATOM 853 CH2 TRP A 54 -5.803 -10.973 -6.552 1.00 0.00 C ATOM 0 H TRP A 54 -2.007 -7.601 -3.124 1.00 0.00 H new ATOM 0 HA TRP A 54 -0.747 -9.754 -4.720 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -1.053 -6.975 -5.810 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -0.935 -8.500 -6.666 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -3.429 -5.948 -5.774 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -5.850 -6.801 -6.094 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -2.414 -10.938 -6.225 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 -7.112 -9.284 -6.489 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 -4.287 -12.497 -6.572 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -6.606 -11.679 -6.708 1.00 0.00 H new ATOM 864 N LEU A 55 0.391 -6.988 -3.370 1.00 0.00 N ATOM 865 CA LEU A 55 1.599 -6.317 -2.903 1.00 0.00 C ATOM 866 C LEU A 55 2.074 -6.909 -1.580 1.00 0.00 C ATOM 867 O LEU A 55 1.735 -6.410 -0.507 1.00 0.00 O ATOM 868 CB LEU A 55 1.343 -4.817 -2.741 1.00 0.00 C ATOM 869 CG LEU A 55 0.301 -4.209 -3.680 1.00 0.00 C ATOM 870 CD1 LEU A 55 0.237 -2.700 -3.500 1.00 0.00 C ATOM 871 CD2 LEU A 55 0.614 -4.563 -5.126 1.00 0.00 C ATOM 0 H LEU A 55 -0.478 -6.538 -3.083 1.00 0.00 H new ATOM 0 HA LEU A 55 2.380 -6.468 -3.648 1.00 0.00 H new ATOM 0 HB2 LEU A 55 1.030 -4.631 -1.714 1.00 0.00 H new ATOM 0 HB3 LEU A 55 2.286 -4.290 -2.887 1.00 0.00 H new ATOM 0 HG LEU A 55 -0.674 -4.626 -3.429 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -0.510 -2.284 -4.176 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -0.036 -2.468 -2.471 1.00 0.00 H new ATOM 0 HD13 LEU A 55 1.211 -2.265 -3.724 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -0.138 -4.122 -5.780 1.00 0.00 H new ATOM 0 HD22 LEU A 55 1.598 -4.175 -5.391 1.00 0.00 H new ATOM 0 HD23 LEU A 55 0.607 -5.646 -5.245 1.00 0.00 H new ATOM 883 N ASP A 56 2.863 -7.974 -1.665 1.00 0.00 N ATOM 884 CA ASP A 56 3.389 -8.633 -0.474 1.00 0.00 C ATOM 885 C ASP A 56 4.550 -9.556 -0.832 1.00 0.00 C ATOM 886 O ASP A 56 4.503 -10.302 -1.810 1.00 0.00 O ATOM 887 CB ASP A 56 2.284 -9.429 0.223 1.00 0.00 C ATOM 888 CG ASP A 56 2.833 -10.412 1.239 1.00 0.00 C ATOM 889 OD1 ASP A 56 3.153 -9.983 2.368 1.00 0.00 O ATOM 890 OD2 ASP A 56 2.941 -11.610 0.906 1.00 0.00 O ATOM 0 H ASP A 56 3.153 -8.400 -2.545 1.00 0.00 H new ATOM 0 HA ASP A 56 3.756 -7.864 0.205 1.00 0.00 H new ATOM 0 HB2 ASP A 56 1.602 -8.740 0.720 1.00 0.00 H new ATOM 0 HB3 ASP A 56 1.703 -9.969 -0.524 1.00 0.00 H new ATOM 895 N PRO A 57 5.617 -9.506 -0.022 1.00 0.00 N ATOM 896 CA PRO A 57 6.811 -10.330 -0.232 1.00 0.00 C ATOM 897 C PRO A 57 6.550 -11.808 0.041 1.00 0.00 C ATOM 898 O PRO A 57 6.954 -12.673 -0.736 1.00 0.00 O ATOM 899 CB PRO A 57 7.813 -9.768 0.778 1.00 0.00 C ATOM 900 CG PRO A 57 6.973 -9.163 1.849 1.00 0.00 C ATOM 901 CD PRO A 57 5.741 -8.640 1.163 1.00 0.00 C ATOM 0 HA PRO A 57 7.158 -10.289 -1.264 1.00 0.00 H new ATOM 0 HB2 PRO A 57 8.457 -10.553 1.176 1.00 0.00 H new ATOM 0 HB3 PRO A 57 8.464 -9.024 0.318 1.00 0.00 H new ATOM 0 HG2 PRO A 57 6.714 -9.903 2.606 1.00 0.00 H new ATOM 0 HG3 PRO A 57 7.507 -8.360 2.357 1.00 0.00 H new ATOM 0 HD2 PRO A 57 4.863 -8.710 1.805 1.00 0.00 H new ATOM 0 HD3 PRO A 57 5.850 -7.592 0.885 1.00 0.00 H new