USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 498 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 18 GLN : amide:sc= -3.25! C(o=-4.2!,f=-5.7!) USER MOD Set 1.2: A 22 MET CE :methyl 171:sc= -0.965 (180deg=-1.34) USER MOD Set 2.1: A 8 MET CE :methyl -159:sc= 0 (180deg=0) USER MOD Set 2.2: A 9 ASN : amide:sc= 0.147 K(o=0.15,f=-1.2) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -152:sc= 1.2 (180deg=-2.14!) USER MOD Single : A 24 GLN : amide:sc= -0.238 X(o=-0.24,f=-0.034) USER MOD Single : A 26 ASN : amide:sc= -0.18 X(o=-0.18,f=-0.3) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl -140:sc= -0.14 (180deg=-2.88!) USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=-0.0079) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 32 SER OG : rot 180:sc= 0.00149 USER MOD Single : A 35 SER OG : rot 70:sc= 1.33 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 169:sc=-0.00391 (180deg=-0.115) USER MOD Single : A 46 SER OG : rot -74:sc= 0.941 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ -156:sc= 1.17 (180deg=1) USER MOD Single : A 64 HIS : no HD1:sc= 0 X(o=0,f=-0.0032) USER MOD ----------------------------------------------------------------- ATOM 112 N PRO A 7 -11.728 4.432 -10.096 1.00 0.00 N ATOM 113 CA PRO A 7 -11.869 5.308 -8.941 1.00 0.00 C ATOM 114 C PRO A 7 -13.089 4.918 -8.116 1.00 0.00 C ATOM 115 O PRO A 7 -14.229 5.215 -8.483 1.00 0.00 O ATOM 116 CB PRO A 7 -12.048 6.708 -9.552 1.00 0.00 C ATOM 117 CG PRO A 7 -11.978 6.526 -11.040 1.00 0.00 C ATOM 118 CD PRO A 7 -12.242 5.072 -11.307 1.00 0.00 C ATOM 0 HA PRO A 7 -11.015 5.253 -8.266 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -13.003 7.142 -9.257 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -11.269 7.387 -9.206 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -12.715 7.152 -11.542 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -10.999 6.818 -11.421 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -13.303 4.872 -11.453 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.726 4.723 -12.201 1.00 0.00 H new ATOM 126 N MET A 8 -12.843 4.231 -7.020 1.00 0.00 N ATOM 127 CA MET A 8 -13.908 3.690 -6.194 1.00 0.00 C ATOM 128 C MET A 8 -13.906 4.379 -4.838 1.00 0.00 C ATOM 129 O MET A 8 -13.020 5.179 -4.553 1.00 0.00 O ATOM 130 CB MET A 8 -13.722 2.176 -6.030 1.00 0.00 C ATOM 131 CG MET A 8 -14.975 1.449 -5.570 1.00 0.00 C ATOM 132 SD MET A 8 -16.326 1.586 -6.758 1.00 0.00 S ATOM 133 CE MET A 8 -17.598 0.619 -5.944 1.00 0.00 C ATOM 0 H MET A 8 -11.904 4.031 -6.676 1.00 0.00 H new ATOM 0 HA MET A 8 -14.869 3.871 -6.676 1.00 0.00 H new ATOM 0 HB2 MET A 8 -13.397 1.754 -6.981 1.00 0.00 H new ATOM 0 HB3 MET A 8 -12.923 1.993 -5.311 1.00 0.00 H new ATOM 0 HG2 MET A 8 -14.742 0.396 -5.409 1.00 0.00 H new ATOM 0 HG3 MET A 8 -15.296 1.855 -4.611 1.00 0.00 H new ATOM 0 HE1 MET A 8 -18.335 0.295 -6.679 1.00 0.00 H new ATOM 0 HE2 MET A 8 -17.146 -0.254 -5.474 1.00 0.00 H new ATOM 0 HE3 MET A 8 -18.087 1.228 -5.184 1.00 0.00 H new ATOM 143 N ASN A 9 -14.930 4.128 -4.039 1.00 0.00 N ATOM 144 CA ASN A 9 -14.970 4.616 -2.669 1.00 0.00 C ATOM 145 C ASN A 9 -13.819 4.024 -1.852 1.00 0.00 C ATOM 146 O ASN A 9 -13.326 2.931 -2.147 1.00 0.00 O ATOM 147 CB ASN A 9 -16.317 4.275 -2.024 1.00 0.00 C ATOM 148 CG ASN A 9 -16.630 2.794 -2.060 1.00 0.00 C ATOM 149 OD1 ASN A 9 -17.156 2.285 -3.049 1.00 0.00 O ATOM 150 ND2 ASN A 9 -16.338 2.105 -0.974 1.00 0.00 N ATOM 0 H ASN A 9 -15.749 3.587 -4.317 1.00 0.00 H new ATOM 0 HA ASN A 9 -14.855 5.700 -2.684 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -16.315 4.616 -0.989 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -17.108 4.821 -2.537 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -16.548 1.108 -0.931 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -15.902 2.569 -0.177 1.00 0.00 H new ATOM 157 N ALA A 10 -13.425 4.758 -0.816 1.00 0.00 N ATOM 158 CA ALA A 10 -12.263 4.446 0.018 1.00 0.00 C ATOM 159 C ALA A 10 -12.135 2.976 0.449 1.00 0.00 C ATOM 160 O ALA A 10 -11.019 2.476 0.538 1.00 0.00 O ATOM 161 CB ALA A 10 -12.301 5.333 1.253 1.00 0.00 C ATOM 0 H ALA A 10 -13.913 5.605 -0.524 1.00 0.00 H new ATOM 0 HA ALA A 10 -11.388 4.636 -0.604 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -11.441 5.113 1.886 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -12.270 6.380 0.950 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -13.219 5.143 1.809 1.00 0.00 H new ATOM 167 N PHE A 11 -13.235 2.276 0.724 1.00 0.00 N ATOM 168 CA PHE A 11 -13.126 0.890 1.208 1.00 0.00 C ATOM 169 C PHE A 11 -12.405 -0.004 0.194 1.00 0.00 C ATOM 170 O PHE A 11 -11.421 -0.675 0.526 1.00 0.00 O ATOM 171 CB PHE A 11 -14.503 0.301 1.526 1.00 0.00 C ATOM 172 CG PHE A 11 -14.432 -1.098 2.081 1.00 0.00 C ATOM 173 CD1 PHE A 11 -14.028 -1.315 3.389 1.00 0.00 C ATOM 174 CD2 PHE A 11 -14.753 -2.191 1.294 1.00 0.00 C ATOM 175 CE1 PHE A 11 -13.945 -2.594 3.903 1.00 0.00 C ATOM 176 CE2 PHE A 11 -14.675 -3.474 1.804 1.00 0.00 C ATOM 177 CZ PHE A 11 -14.268 -3.676 3.111 1.00 0.00 C ATOM 0 H PHE A 11 -14.188 2.627 0.626 1.00 0.00 H new ATOM 0 HA PHE A 11 -12.537 0.921 2.125 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -15.010 0.945 2.244 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -15.108 0.296 0.619 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -13.775 -0.472 4.015 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -15.067 -2.040 0.272 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -13.628 -2.747 4.924 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -14.932 -4.319 1.182 1.00 0.00 H new ATOM 0 HZ PHE A 11 -14.203 -4.678 3.510 1.00 0.00 H new ATOM 187 N MET A 12 -12.866 0.014 -1.048 1.00 0.00 N ATOM 188 CA MET A 12 -12.230 -0.773 -2.092 1.00 0.00 C ATOM 189 C MET A 12 -10.867 -0.185 -2.395 1.00 0.00 C ATOM 190 O MET A 12 -9.896 -0.909 -2.646 1.00 0.00 O ATOM 191 CB MET A 12 -13.085 -0.808 -3.363 1.00 0.00 C ATOM 192 CG MET A 12 -14.382 -1.592 -3.216 1.00 0.00 C ATOM 193 SD MET A 12 -15.583 -0.787 -2.135 1.00 0.00 S ATOM 194 CE MET A 12 -16.908 -1.991 -2.152 1.00 0.00 C ATOM 0 H MET A 12 -13.671 0.560 -1.355 1.00 0.00 H new ATOM 0 HA MET A 12 -12.122 -1.799 -1.740 1.00 0.00 H new ATOM 0 HB2 MET A 12 -13.322 0.214 -3.657 1.00 0.00 H new ATOM 0 HB3 MET A 12 -12.498 -1.245 -4.171 1.00 0.00 H new ATOM 0 HG2 MET A 12 -14.827 -1.733 -4.201 1.00 0.00 H new ATOM 0 HG3 MET A 12 -14.157 -2.583 -2.823 1.00 0.00 H new ATOM 0 HE1 MET A 12 -17.728 -1.638 -1.527 1.00 0.00 H new ATOM 0 HE2 MET A 12 -17.263 -2.127 -3.174 1.00 0.00 H new ATOM 0 HE3 MET A 12 -16.541 -2.942 -1.765 1.00 0.00 H new ATOM 204 N VAL A 13 -10.805 1.140 -2.335 1.00 0.00 N ATOM 205 CA VAL A 13 -9.575 1.872 -2.552 1.00 0.00 C ATOM 206 C VAL A 13 -8.489 1.385 -1.632 1.00 0.00 C ATOM 207 O VAL A 13 -7.380 1.163 -2.062 1.00 0.00 O ATOM 208 CB VAL A 13 -9.737 3.380 -2.311 1.00 0.00 C ATOM 209 CG1 VAL A 13 -8.382 4.060 -2.386 1.00 0.00 C ATOM 210 CG2 VAL A 13 -10.673 3.977 -3.334 1.00 0.00 C ATOM 0 H VAL A 13 -11.610 1.733 -2.134 1.00 0.00 H new ATOM 0 HA VAL A 13 -9.310 1.699 -3.595 1.00 0.00 H new ATOM 0 HB VAL A 13 -10.161 3.535 -1.319 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -8.502 5.130 -2.214 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.723 3.642 -1.625 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.947 3.897 -3.372 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -10.778 5.046 -3.151 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -10.268 3.818 -4.334 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -11.649 3.498 -3.257 1.00 0.00 H new ATOM 220 N TRP A 14 -8.807 1.229 -0.366 1.00 0.00 N ATOM 221 CA TRP A 14 -7.803 0.842 0.588 1.00 0.00 C ATOM 222 C TRP A 14 -7.397 -0.599 0.372 1.00 0.00 C ATOM 223 O TRP A 14 -6.267 -0.965 0.635 1.00 0.00 O ATOM 224 CB TRP A 14 -8.277 1.053 2.015 1.00 0.00 C ATOM 225 CG TRP A 14 -7.135 1.273 2.955 1.00 0.00 C ATOM 226 CD1 TRP A 14 -6.069 2.098 2.751 1.00 0.00 C ATOM 227 CD2 TRP A 14 -6.941 0.677 4.241 1.00 0.00 C ATOM 228 NE1 TRP A 14 -5.215 2.039 3.820 1.00 0.00 N ATOM 229 CE2 TRP A 14 -5.728 1.176 4.750 1.00 0.00 C ATOM 230 CE3 TRP A 14 -7.674 -0.227 5.012 1.00 0.00 C ATOM 231 CZ2 TRP A 14 -5.229 0.797 5.990 1.00 0.00 C ATOM 232 CZ3 TRP A 14 -7.175 -0.606 6.242 1.00 0.00 C ATOM 233 CH2 TRP A 14 -5.963 -0.093 6.721 1.00 0.00 C ATOM 0 H TRP A 14 -9.742 1.363 0.019 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.933 1.480 0.431 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -8.948 1.911 2.052 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -8.852 0.185 2.339 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -5.920 2.710 1.873 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -4.339 2.554 3.909 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -8.613 -0.622 4.653 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -4.295 1.192 6.362 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -7.729 -1.310 6.845 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -5.601 -0.408 7.689 1.00 0.00 H new ATOM 244 N SER A 15 -8.299 -1.416 -0.140 1.00 0.00 N ATOM 245 CA SER A 15 -7.949 -2.796 -0.412 1.00 0.00 C ATOM 246 C SER A 15 -6.838 -2.842 -1.467 1.00 0.00 C ATOM 247 O SER A 15 -5.735 -3.341 -1.217 1.00 0.00 O ATOM 248 CB SER A 15 -9.181 -3.582 -0.882 1.00 0.00 C ATOM 249 OG SER A 15 -8.906 -4.972 -0.955 1.00 0.00 O ATOM 0 H SER A 15 -9.258 -1.156 -0.371 1.00 0.00 H new ATOM 0 HA SER A 15 -7.586 -3.262 0.504 1.00 0.00 H new ATOM 0 HB2 SER A 15 -10.010 -3.408 -0.196 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.496 -3.219 -1.860 1.00 0.00 H new ATOM 0 HG SER A 15 -9.708 -5.449 -1.255 1.00 0.00 H new ATOM 255 N ARG A 16 -7.115 -2.259 -2.627 1.00 0.00 N ATOM 256 CA ARG A 16 -6.173 -2.302 -3.743 1.00 0.00 C ATOM 257 C ARG A 16 -5.054 -1.270 -3.579 1.00 0.00 C ATOM 258 O ARG A 16 -3.937 -1.465 -4.053 1.00 0.00 O ATOM 259 CB ARG A 16 -6.922 -2.103 -5.064 1.00 0.00 C ATOM 260 CG ARG A 16 -7.943 -3.205 -5.319 1.00 0.00 C ATOM 261 CD ARG A 16 -8.716 -3.006 -6.613 1.00 0.00 C ATOM 262 NE ARG A 16 -9.656 -4.105 -6.840 1.00 0.00 N ATOM 263 CZ ARG A 16 -10.430 -4.237 -7.916 1.00 0.00 C ATOM 264 NH1 ARG A 16 -10.424 -3.314 -8.873 1.00 0.00 N ATOM 265 NH2 ARG A 16 -11.221 -5.299 -8.023 1.00 0.00 N ATOM 0 H ARG A 16 -7.979 -1.753 -2.821 1.00 0.00 H new ATOM 0 HA ARG A 16 -5.699 -3.283 -3.753 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.428 -1.138 -5.051 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -6.206 -2.077 -5.885 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -7.432 -4.167 -5.351 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -8.644 -3.244 -4.485 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -9.259 -2.061 -6.574 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -8.020 -2.940 -7.449 1.00 0.00 H new ATOM 0 HE ARG A 16 -9.723 -4.824 -6.120 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -9.823 -2.495 -8.788 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -11.021 -3.425 -9.693 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -11.232 -6.003 -7.285 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -11.818 -5.410 -8.843 1.00 0.00 H new ATOM 279 N GLY A 17 -5.369 -0.190 -2.886 1.00 0.00 N ATOM 280 CA GLY A 17 -4.440 0.911 -2.697 1.00 0.00 C ATOM 281 C GLY A 17 -3.451 0.662 -1.578 1.00 0.00 C ATOM 282 O GLY A 17 -2.267 0.955 -1.724 1.00 0.00 O ATOM 0 H GLY A 17 -6.275 -0.051 -2.439 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.895 1.083 -3.625 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.001 1.821 -2.483 1.00 0.00 H new ATOM 286 N GLN A 18 -3.924 0.122 -0.454 1.00 0.00 N ATOM 287 CA GLN A 18 -3.023 -0.260 0.626 1.00 0.00 C ATOM 288 C GLN A 18 -2.118 -1.367 0.121 1.00 0.00 C ATOM 289 O GLN A 18 -0.972 -1.469 0.530 1.00 0.00 O ATOM 290 CB GLN A 18 -3.796 -0.707 1.874 1.00 0.00 C ATOM 291 CG GLN A 18 -2.931 -1.014 3.091 1.00 0.00 C ATOM 292 CD GLN A 18 -2.134 0.183 3.577 1.00 0.00 C ATOM 293 OE1 GLN A 18 -2.546 1.332 3.418 1.00 0.00 O ATOM 294 NE2 GLN A 18 -0.988 -0.079 4.187 1.00 0.00 N ATOM 0 H GLN A 18 -4.911 -0.057 -0.272 1.00 0.00 H new ATOM 0 HA GLN A 18 -2.426 0.603 0.922 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.508 0.074 2.141 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -4.376 -1.596 1.625 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -3.568 -1.371 3.900 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.244 -1.824 2.845 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.680 -1.045 4.300 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.414 0.685 4.544 1.00 0.00 H new ATOM 303 N ARG A 19 -2.646 -2.188 -0.790 1.00 0.00 N ATOM 304 CA ARG A 19 -1.832 -3.162 -1.505 1.00 0.00 C ATOM 305 C ARG A 19 -0.773 -2.459 -2.365 1.00 0.00 C ATOM 306 O ARG A 19 0.369 -2.925 -2.458 1.00 0.00 O ATOM 307 CB ARG A 19 -2.724 -4.058 -2.376 1.00 0.00 C ATOM 308 CG ARG A 19 -1.959 -4.983 -3.312 1.00 0.00 C ATOM 309 CD ARG A 19 -1.001 -5.892 -2.555 1.00 0.00 C ATOM 310 NE ARG A 19 -0.213 -6.726 -3.464 1.00 0.00 N ATOM 311 CZ ARG A 19 1.062 -6.494 -3.774 1.00 0.00 C ATOM 312 NH1 ARG A 19 1.686 -5.424 -3.298 1.00 0.00 N ATOM 313 NH2 ARG A 19 1.708 -7.325 -4.580 1.00 0.00 N ATOM 0 H ARG A 19 -3.633 -2.194 -1.047 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.316 -3.785 -0.774 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.358 -4.661 -1.726 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.385 -3.426 -2.969 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.665 -5.591 -3.878 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -1.400 -4.387 -4.034 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -0.331 -5.287 -1.944 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.565 -6.529 -1.874 1.00 0.00 H new ATOM 0 HE ARG A 19 -0.668 -7.535 -3.886 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.190 -4.772 -2.690 1.00 0.00 H new ATOM 0 HH12 ARG A 19 2.662 -5.253 -3.540 1.00 0.00 H new ATOM 0 HH21 ARG A 19 1.229 -8.141 -4.962 1.00 0.00 H new ATOM 0 HH22 ARG A 19 2.684 -7.149 -4.818 1.00 0.00 H new ATOM 327 N ARG A 20 -1.147 -1.335 -2.974 1.00 0.00 N ATOM 328 CA ARG A 20 -0.229 -0.589 -3.829 1.00 0.00 C ATOM 329 C ARG A 20 0.878 0.069 -3.006 1.00 0.00 C ATOM 330 O ARG A 20 2.062 -0.235 -3.200 1.00 0.00 O ATOM 331 CB ARG A 20 -0.973 0.491 -4.619 1.00 0.00 C ATOM 332 CG ARG A 20 -0.038 1.372 -5.426 1.00 0.00 C ATOM 333 CD ARG A 20 -0.579 2.782 -5.586 1.00 0.00 C ATOM 334 NE ARG A 20 0.484 3.706 -5.974 1.00 0.00 N ATOM 335 CZ ARG A 20 1.112 4.514 -5.118 1.00 0.00 C ATOM 336 NH1 ARG A 20 0.691 4.624 -3.859 1.00 0.00 N ATOM 337 NH2 ARG A 20 2.147 5.235 -5.533 1.00 0.00 N ATOM 0 H ARG A 20 -2.076 -0.923 -2.891 1.00 0.00 H new ATOM 0 HA ARG A 20 0.217 -1.302 -4.523 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -1.689 0.017 -5.290 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.545 1.111 -3.929 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.935 1.411 -4.937 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.117 0.930 -6.410 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -1.367 2.790 -6.339 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -1.029 3.112 -4.650 1.00 0.00 H new ATOM 0 HE ARG A 20 0.762 3.735 -6.955 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.117 4.088 -3.543 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.177 5.244 -3.211 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.458 5.170 -6.502 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.631 5.854 -4.883 1.00 0.00 H new ATOM 351 N LYS A 21 0.507 0.961 -2.080 1.00 0.00 N ATOM 352 CA LYS A 21 1.498 1.563 -1.195 1.00 0.00 C ATOM 353 C LYS A 21 2.285 0.498 -0.426 1.00 0.00 C ATOM 354 O LYS A 21 3.452 0.703 -0.116 1.00 0.00 O ATOM 355 CB LYS A 21 0.864 2.547 -0.212 1.00 0.00 C ATOM 356 CG LYS A 21 -0.118 1.922 0.763 1.00 0.00 C ATOM 357 CD LYS A 21 -0.125 2.639 2.111 1.00 0.00 C ATOM 358 CE LYS A 21 -0.672 4.061 2.032 1.00 0.00 C ATOM 359 NZ LYS A 21 0.261 4.996 1.347 1.00 0.00 N ATOM 0 H LYS A 21 -0.452 1.274 -1.929 1.00 0.00 H new ATOM 0 HA LYS A 21 2.187 2.115 -1.835 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.657 3.036 0.354 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.350 3.324 -0.777 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.120 1.948 0.334 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.138 0.873 0.912 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -0.724 2.065 2.818 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.891 2.669 2.505 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.624 4.051 1.502 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.872 4.426 3.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.114 5.960 1.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.242 4.703 1.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.080 4.979 0.323 1.00 0.00 H new ATOM 373 N MET A 22 1.652 -0.639 -0.131 1.00 0.00 N ATOM 374 CA MET A 22 2.330 -1.747 0.547 1.00 0.00 C ATOM 375 C MET A 22 3.580 -2.150 -0.218 1.00 0.00 C ATOM 376 O MET A 22 4.662 -2.238 0.350 1.00 0.00 O ATOM 377 CB MET A 22 1.410 -2.965 0.652 1.00 0.00 C ATOM 378 CG MET A 22 1.940 -4.063 1.555 1.00 0.00 C ATOM 379 SD MET A 22 1.875 -3.608 3.297 1.00 0.00 S ATOM 380 CE MET A 22 0.106 -3.484 3.559 1.00 0.00 C ATOM 0 H MET A 22 0.672 -0.817 -0.350 1.00 0.00 H new ATOM 0 HA MET A 22 2.599 -1.407 1.547 1.00 0.00 H new ATOM 0 HB2 MET A 22 0.437 -2.642 1.023 1.00 0.00 H new ATOM 0 HB3 MET A 22 1.251 -3.374 -0.346 1.00 0.00 H new ATOM 0 HG2 MET A 22 1.359 -4.972 1.397 1.00 0.00 H new ATOM 0 HG3 MET A 22 2.970 -4.291 1.280 1.00 0.00 H new ATOM 0 HE1 MET A 22 -0.097 -3.367 4.624 1.00 0.00 H new ATOM 0 HE2 MET A 22 -0.282 -2.621 3.019 1.00 0.00 H new ATOM 0 HE3 MET A 22 -0.380 -4.389 3.194 1.00 0.00 H new ATOM 390 N ALA A 23 3.418 -2.375 -1.517 1.00 0.00 N ATOM 391 CA ALA A 23 4.523 -2.803 -2.367 1.00 0.00 C ATOM 392 C ALA A 23 5.619 -1.746 -2.416 1.00 0.00 C ATOM 393 O ALA A 23 6.798 -2.064 -2.559 1.00 0.00 O ATOM 394 CB ALA A 23 4.021 -3.104 -3.770 1.00 0.00 C ATOM 0 H ALA A 23 2.529 -2.268 -2.006 1.00 0.00 H new ATOM 0 HA ALA A 23 4.947 -3.711 -1.939 1.00 0.00 H new ATOM 0 HB1 ALA A 23 4.856 -3.422 -4.395 1.00 0.00 H new ATOM 0 HB2 ALA A 23 3.276 -3.899 -3.727 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.571 -2.207 -4.196 1.00 0.00 H new ATOM 400 N GLN A 24 5.220 -0.489 -2.298 1.00 0.00 N ATOM 401 CA GLN A 24 6.166 0.619 -2.328 1.00 0.00 C ATOM 402 C GLN A 24 6.865 0.807 -0.978 1.00 0.00 C ATOM 403 O GLN A 24 8.077 1.031 -0.921 1.00 0.00 O ATOM 404 CB GLN A 24 5.445 1.912 -2.720 1.00 0.00 C ATOM 405 CG GLN A 24 4.881 1.893 -4.129 1.00 0.00 C ATOM 406 CD GLN A 24 5.967 1.863 -5.189 1.00 0.00 C ATOM 407 OE1 GLN A 24 6.419 2.905 -5.662 1.00 0.00 O ATOM 408 NE2 GLN A 24 6.394 0.669 -5.567 1.00 0.00 N ATOM 0 H GLN A 24 4.246 -0.209 -2.180 1.00 0.00 H new ATOM 0 HA GLN A 24 6.928 0.382 -3.070 1.00 0.00 H new ATOM 0 HB2 GLN A 24 4.633 2.093 -2.016 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.139 2.747 -2.627 1.00 0.00 H new ATOM 0 HG2 GLN A 24 4.238 1.021 -4.248 1.00 0.00 H new ATOM 0 HG3 GLN A 24 4.256 2.773 -4.279 1.00 0.00 H new ATOM 0 HE21 GLN A 24 5.993 -0.171 -5.150 1.00 0.00 H new ATOM 0 HE22 GLN A 24 7.124 0.589 -6.275 1.00 0.00 H new ATOM 417 N GLU A 25 6.102 0.706 0.104 1.00 0.00 N ATOM 418 CA GLU A 25 6.598 1.057 1.431 1.00 0.00 C ATOM 419 C GLU A 25 7.158 -0.143 2.204 1.00 0.00 C ATOM 420 O GLU A 25 8.271 -0.072 2.726 1.00 0.00 O ATOM 421 CB GLU A 25 5.482 1.740 2.231 1.00 0.00 C ATOM 422 CG GLU A 25 5.095 3.106 1.671 1.00 0.00 C ATOM 423 CD GLU A 25 3.956 3.769 2.423 1.00 0.00 C ATOM 424 OE1 GLU A 25 4.152 4.146 3.597 1.00 0.00 O ATOM 425 OE2 GLU A 25 2.866 3.943 1.833 1.00 0.00 O ATOM 0 H GLU A 25 5.135 0.383 0.089 1.00 0.00 H new ATOM 0 HA GLU A 25 7.433 1.744 1.292 1.00 0.00 H new ATOM 0 HB2 GLU A 25 4.603 1.095 2.241 1.00 0.00 H new ATOM 0 HB3 GLU A 25 5.804 1.856 3.266 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.966 3.760 1.697 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.812 2.994 0.624 1.00 0.00 H new ATOM 432 N ASN A 26 6.410 -1.240 2.277 1.00 0.00 N ATOM 433 CA ASN A 26 6.833 -2.391 3.081 1.00 0.00 C ATOM 434 C ASN A 26 6.077 -3.672 2.712 1.00 0.00 C ATOM 435 O ASN A 26 5.103 -4.046 3.358 1.00 0.00 O ATOM 436 CB ASN A 26 6.697 -2.092 4.589 1.00 0.00 C ATOM 437 CG ASN A 26 5.388 -1.403 4.988 1.00 0.00 C ATOM 438 OD1 ASN A 26 5.373 -0.580 5.903 1.00 0.00 O ATOM 439 ND2 ASN A 26 4.282 -1.750 4.344 1.00 0.00 N ATOM 0 H ASN A 26 5.518 -1.360 1.797 1.00 0.00 H new ATOM 0 HA ASN A 26 7.885 -2.564 2.854 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.782 -3.028 5.141 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.532 -1.463 4.898 1.00 0.00 H new ATOM 0 HD21 ASN A 26 3.388 -1.332 4.603 1.00 0.00 H new ATOM 0 HD22 ASN A 26 4.325 -2.435 3.589 1.00 0.00 H new ATOM 446 N PRO A 27 6.513 -4.366 1.655 1.00 0.00 N ATOM 447 CA PRO A 27 5.873 -5.589 1.202 1.00 0.00 C ATOM 448 C PRO A 27 6.508 -6.849 1.796 1.00 0.00 C ATOM 449 O PRO A 27 7.374 -7.472 1.174 1.00 0.00 O ATOM 450 CB PRO A 27 6.086 -5.538 -0.311 1.00 0.00 C ATOM 451 CG PRO A 27 7.296 -4.670 -0.529 1.00 0.00 C ATOM 452 CD PRO A 27 7.642 -4.012 0.791 1.00 0.00 C ATOM 0 HA PRO A 27 4.828 -5.644 1.507 1.00 0.00 H new ATOM 0 HB2 PRO A 27 6.244 -6.537 -0.717 1.00 0.00 H new ATOM 0 HB3 PRO A 27 5.213 -5.124 -0.815 1.00 0.00 H new ATOM 0 HG2 PRO A 27 8.134 -5.267 -0.889 1.00 0.00 H new ATOM 0 HG3 PRO A 27 7.092 -3.916 -1.289 1.00 0.00 H new ATOM 0 HD2 PRO A 27 8.585 -4.385 1.190 1.00 0.00 H new ATOM 0 HD3 PRO A 27 7.744 -2.932 0.687 1.00 0.00 H new ATOM 460 N LYS A 28 6.106 -7.203 3.013 1.00 0.00 N ATOM 461 CA LYS A 28 6.594 -8.432 3.637 1.00 0.00 C ATOM 462 C LYS A 28 5.548 -9.538 3.610 1.00 0.00 C ATOM 463 O LYS A 28 5.888 -10.720 3.567 1.00 0.00 O ATOM 464 CB LYS A 28 7.006 -8.191 5.092 1.00 0.00 C ATOM 465 CG LYS A 28 8.319 -7.452 5.267 1.00 0.00 C ATOM 466 CD LYS A 28 8.817 -7.592 6.695 1.00 0.00 C ATOM 467 CE LYS A 28 10.156 -6.912 6.902 1.00 0.00 C ATOM 468 NZ LYS A 28 10.695 -7.171 8.262 1.00 0.00 N ATOM 0 H LYS A 28 5.452 -6.665 3.582 1.00 0.00 H new ATOM 0 HA LYS A 28 7.460 -8.745 3.054 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.218 -7.626 5.589 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.076 -9.153 5.599 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.062 -7.848 4.575 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.186 -6.398 5.023 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.084 -7.163 7.378 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.905 -8.649 6.946 1.00 0.00 H new ATOM 0 HE2 LYS A 28 10.865 -7.268 6.155 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.047 -5.838 6.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 11.611 -6.691 8.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 10.029 -6.809 8.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 10.822 -8.194 8.396 1.00 0.00 H new ATOM 482 N MET A 29 4.281 -9.153 3.624 1.00 0.00 N ATOM 483 CA MET A 29 3.194 -10.111 3.766 1.00 0.00 C ATOM 484 C MET A 29 2.349 -10.208 2.503 1.00 0.00 C ATOM 485 O MET A 29 2.396 -9.332 1.639 1.00 0.00 O ATOM 486 CB MET A 29 2.307 -9.767 4.973 1.00 0.00 C ATOM 487 CG MET A 29 1.928 -8.297 5.099 1.00 0.00 C ATOM 488 SD MET A 29 3.296 -7.272 5.686 1.00 0.00 S ATOM 489 CE MET A 29 2.475 -5.699 5.925 1.00 0.00 C ATOM 0 H MET A 29 3.979 -8.182 3.539 1.00 0.00 H new ATOM 0 HA MET A 29 3.653 -11.085 3.935 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.393 -10.358 4.912 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.824 -10.072 5.883 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.593 -7.928 4.130 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.087 -8.200 5.785 1.00 0.00 H new ATOM 0 HE1 MET A 29 3.128 -4.893 5.590 1.00 0.00 H new ATOM 0 HE2 MET A 29 1.550 -5.680 5.348 1.00 0.00 H new ATOM 0 HE3 MET A 29 2.246 -5.565 6.982 1.00 0.00 H new ATOM 499 N HIS A 30 1.575 -11.282 2.417 1.00 0.00 N ATOM 500 CA HIS A 30 0.764 -11.563 1.240 1.00 0.00 C ATOM 501 C HIS A 30 -0.508 -10.724 1.242 1.00 0.00 C ATOM 502 O HIS A 30 -0.912 -10.193 2.281 1.00 0.00 O ATOM 503 CB HIS A 30 0.404 -13.049 1.186 1.00 0.00 C ATOM 504 CG HIS A 30 1.588 -13.963 1.117 1.00 0.00 C ATOM 505 ND1 HIS A 30 1.753 -15.040 1.957 1.00 0.00 N ATOM 506 CD2 HIS A 30 2.661 -13.960 0.295 1.00 0.00 C ATOM 507 CE1 HIS A 30 2.878 -15.662 1.656 1.00 0.00 C ATOM 508 NE2 HIS A 30 3.450 -15.028 0.648 1.00 0.00 N ATOM 0 H HIS A 30 1.492 -11.979 3.157 1.00 0.00 H new ATOM 0 HA HIS A 30 1.349 -11.303 0.358 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.185 -13.301 2.068 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.230 -13.227 0.317 1.00 0.00 H new ATOM 0 HD2 HIS A 30 2.861 -13.250 -0.493 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.265 -16.541 2.150 1.00 0.00 H new ATOM 0 HE2 HIS A 30 4.331 -15.288 0.205 1.00 0.00 H new ATOM 517 N ASN A 31 -1.160 -10.629 0.084 1.00 0.00 N ATOM 518 CA ASN A 31 -2.343 -9.787 -0.054 1.00 0.00 C ATOM 519 C ASN A 31 -3.530 -10.392 0.691 1.00 0.00 C ATOM 520 O ASN A 31 -4.457 -9.679 1.074 1.00 0.00 O ATOM 521 CB ASN A 31 -2.704 -9.551 -1.531 1.00 0.00 C ATOM 522 CG ASN A 31 -3.238 -10.793 -2.224 1.00 0.00 C ATOM 523 OD1 ASN A 31 -4.432 -11.084 -2.165 1.00 0.00 O ATOM 524 ND2 ASN A 31 -2.366 -11.512 -2.913 1.00 0.00 N ATOM 0 H ASN A 31 -0.889 -11.122 -0.767 1.00 0.00 H new ATOM 0 HA ASN A 31 -2.106 -8.820 0.391 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -3.450 -8.759 -1.594 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -1.820 -9.198 -2.062 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -2.676 -12.341 -3.420 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -1.384 -11.237 -2.937 1.00 0.00 H new ATOM 531 N SER A 32 -3.489 -11.702 0.906 1.00 0.00 N ATOM 532 CA SER A 32 -4.530 -12.387 1.657 1.00 0.00 C ATOM 533 C SER A 32 -4.568 -11.877 3.096 1.00 0.00 C ATOM 534 O SER A 32 -5.633 -11.539 3.624 1.00 0.00 O ATOM 535 CB SER A 32 -4.278 -13.894 1.631 1.00 0.00 C ATOM 536 OG SER A 32 -2.945 -14.186 2.021 1.00 0.00 O ATOM 0 H SER A 32 -2.743 -12.311 0.569 1.00 0.00 H new ATOM 0 HA SER A 32 -5.496 -12.182 1.195 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.976 -14.396 2.300 1.00 0.00 H new ATOM 0 HB3 SER A 32 -4.462 -14.281 0.629 1.00 0.00 H new ATOM 0 HG SER A 32 -2.803 -15.155 2.000 1.00 0.00 H new ATOM 542 N GLU A 33 -3.395 -11.801 3.715 1.00 0.00 N ATOM 543 CA GLU A 33 -3.265 -11.279 5.070 1.00 0.00 C ATOM 544 C GLU A 33 -3.687 -9.822 5.088 1.00 0.00 C ATOM 545 O GLU A 33 -4.448 -9.393 5.955 1.00 0.00 O ATOM 546 CB GLU A 33 -1.818 -11.407 5.555 1.00 0.00 C ATOM 547 CG GLU A 33 -1.623 -10.995 7.006 1.00 0.00 C ATOM 548 CD GLU A 33 -0.164 -10.869 7.390 1.00 0.00 C ATOM 549 OE1 GLU A 33 0.627 -11.769 7.046 1.00 0.00 O ATOM 550 OE2 GLU A 33 0.197 -9.867 8.052 1.00 0.00 O ATOM 0 H GLU A 33 -2.514 -12.097 3.295 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.906 -11.855 5.737 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.493 -12.440 5.433 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.176 -10.794 4.923 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -2.123 -10.042 7.178 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.102 -11.728 7.655 1.00 0.00 H new ATOM 557 N ILE A 34 -3.209 -9.082 4.091 1.00 0.00 N ATOM 558 CA ILE A 34 -3.566 -7.680 3.927 1.00 0.00 C ATOM 559 C ILE A 34 -5.083 -7.513 3.920 1.00 0.00 C ATOM 560 O ILE A 34 -5.612 -6.573 4.503 1.00 0.00 O ATOM 561 CB ILE A 34 -2.969 -7.101 2.618 1.00 0.00 C ATOM 562 CG1 ILE A 34 -1.439 -7.136 2.676 1.00 0.00 C ATOM 563 CG2 ILE A 34 -3.459 -5.680 2.374 1.00 0.00 C ATOM 564 CD1 ILE A 34 -0.766 -6.669 1.402 1.00 0.00 C ATOM 0 H ILE A 34 -2.568 -9.436 3.380 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.149 -7.130 4.770 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.306 -7.720 1.786 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.102 -6.511 3.503 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.117 -8.154 2.894 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.025 -5.299 1.450 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.546 -5.679 2.292 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.158 -5.043 3.206 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.316 -6.723 1.521 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.072 -7.308 0.574 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.057 -5.640 1.193 1.00 0.00 H new ATOM 576 N SER A 35 -5.782 -8.464 3.312 1.00 0.00 N ATOM 577 CA SER A 35 -7.232 -8.379 3.204 1.00 0.00 C ATOM 578 C SER A 35 -7.882 -8.496 4.583 1.00 0.00 C ATOM 579 O SER A 35 -8.801 -7.748 4.920 1.00 0.00 O ATOM 580 CB SER A 35 -7.758 -9.477 2.276 1.00 0.00 C ATOM 581 OG SER A 35 -7.139 -9.409 1.000 1.00 0.00 O ATOM 0 H SER A 35 -5.372 -9.297 2.889 1.00 0.00 H new ATOM 0 HA SER A 35 -7.491 -7.408 2.782 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.572 -10.454 2.722 1.00 0.00 H new ATOM 0 HB3 SER A 35 -8.838 -9.377 2.165 1.00 0.00 H new ATOM 0 HG SER A 35 -6.198 -9.669 1.079 1.00 0.00 H new ATOM 587 N LYS A 36 -7.368 -9.412 5.393 1.00 0.00 N ATOM 588 CA LYS A 36 -7.935 -9.666 6.709 1.00 0.00 C ATOM 589 C LYS A 36 -7.563 -8.565 7.690 1.00 0.00 C ATOM 590 O LYS A 36 -8.364 -8.178 8.541 1.00 0.00 O ATOM 591 CB LYS A 36 -7.480 -11.031 7.229 1.00 0.00 C ATOM 592 CG LYS A 36 -8.206 -12.191 6.566 1.00 0.00 C ATOM 593 CD LYS A 36 -9.716 -12.011 6.642 1.00 0.00 C ATOM 594 CE LYS A 36 -10.451 -13.113 5.895 1.00 0.00 C ATOM 595 NZ LYS A 36 -11.910 -12.836 5.794 1.00 0.00 N ATOM 0 H LYS A 36 -6.560 -9.990 5.162 1.00 0.00 H new ATOM 0 HA LYS A 36 -9.021 -9.673 6.615 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -6.408 -11.138 7.063 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -7.642 -11.076 8.306 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.898 -12.268 5.523 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.924 -13.125 7.051 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -10.030 -12.007 7.686 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -9.989 -11.042 6.223 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -10.031 -13.216 4.895 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -10.296 -14.064 6.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -12.375 -13.610 5.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -12.316 -12.762 6.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -12.059 -11.942 5.284 1.00 0.00 H new ATOM 609 N ARG A 37 -6.350 -8.054 7.560 1.00 0.00 N ATOM 610 CA ARG A 37 -5.884 -6.981 8.422 1.00 0.00 C ATOM 611 C ARG A 37 -6.645 -5.695 8.136 1.00 0.00 C ATOM 612 O ARG A 37 -7.060 -5.000 9.057 1.00 0.00 O ATOM 613 CB ARG A 37 -4.384 -6.761 8.236 1.00 0.00 C ATOM 614 CG ARG A 37 -3.552 -7.975 8.600 1.00 0.00 C ATOM 615 CD ARG A 37 -2.072 -7.707 8.420 1.00 0.00 C ATOM 616 NE ARG A 37 -1.592 -6.656 9.312 1.00 0.00 N ATOM 617 CZ ARG A 37 -0.333 -6.549 9.724 1.00 0.00 C ATOM 618 NH1 ARG A 37 0.575 -7.442 9.349 1.00 0.00 N ATOM 619 NH2 ARG A 37 0.011 -5.549 10.526 1.00 0.00 N ATOM 0 H ARG A 37 -5.670 -8.365 6.866 1.00 0.00 H new ATOM 0 HA ARG A 37 -6.069 -7.269 9.457 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -4.189 -6.493 7.198 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -4.069 -5.916 8.848 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -3.749 -8.256 9.635 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -3.848 -8.820 7.979 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -1.513 -8.624 8.607 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -1.879 -7.421 7.386 1.00 0.00 H new ATOM 0 HE ARG A 37 -2.264 -5.961 9.639 1.00 0.00 H new ATOM 0 HH11 ARG A 37 0.308 -8.216 8.741 1.00 0.00 H new ATOM 0 HH12 ARG A 37 1.540 -7.354 9.669 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -0.689 -4.869 10.822 1.00 0.00 H new ATOM 0 HH22 ARG A 37 0.975 -5.461 10.846 1.00 0.00 H new ATOM 633 N LEU A 38 -6.848 -5.400 6.857 1.00 0.00 N ATOM 634 CA LEU A 38 -7.557 -4.195 6.446 1.00 0.00 C ATOM 635 C LEU A 38 -8.984 -4.182 6.992 1.00 0.00 C ATOM 636 O LEU A 38 -9.484 -3.137 7.406 1.00 0.00 O ATOM 637 CB LEU A 38 -7.561 -4.076 4.920 1.00 0.00 C ATOM 638 CG LEU A 38 -6.434 -3.222 4.318 1.00 0.00 C ATOM 639 CD1 LEU A 38 -5.078 -3.605 4.891 1.00 0.00 C ATOM 640 CD2 LEU A 38 -6.425 -3.361 2.807 1.00 0.00 C ATOM 0 H LEU A 38 -6.529 -5.983 6.083 1.00 0.00 H new ATOM 0 HA LEU A 38 -7.034 -3.334 6.862 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -7.500 -5.078 4.495 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -8.517 -3.655 4.609 1.00 0.00 H new ATOM 0 HG LEU A 38 -6.624 -2.181 4.581 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -4.304 -2.981 4.443 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -5.084 -3.456 5.971 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -4.872 -4.652 4.670 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -5.623 -2.752 2.390 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -6.265 -4.405 2.539 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -7.381 -3.026 2.405 1.00 0.00 H new ATOM 652 N GLY A 39 -9.627 -5.344 6.999 1.00 0.00 N ATOM 653 CA GLY A 39 -10.954 -5.452 7.579 1.00 0.00 C ATOM 654 C GLY A 39 -10.958 -5.111 9.057 1.00 0.00 C ATOM 655 O GLY A 39 -11.826 -4.375 9.534 1.00 0.00 O ATOM 0 H GLY A 39 -9.255 -6.212 6.614 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.636 -4.785 7.051 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -11.329 -6.466 7.440 1.00 0.00 H new ATOM 659 N ALA A 40 -9.973 -5.634 9.781 1.00 0.00 N ATOM 660 CA ALA A 40 -9.835 -5.353 11.203 1.00 0.00 C ATOM 661 C ALA A 40 -9.523 -3.876 11.439 1.00 0.00 C ATOM 662 O ALA A 40 -10.030 -3.269 12.388 1.00 0.00 O ATOM 663 CB ALA A 40 -8.751 -6.228 11.814 1.00 0.00 C ATOM 0 H ALA A 40 -9.258 -6.256 9.404 1.00 0.00 H new ATOM 0 HA ALA A 40 -10.784 -5.582 11.688 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -8.660 -6.006 12.877 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -9.014 -7.278 11.684 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -7.800 -6.028 11.319 1.00 0.00 H new ATOM 669 N GLU A 41 -8.700 -3.304 10.562 1.00 0.00 N ATOM 670 CA GLU A 41 -8.339 -1.891 10.652 1.00 0.00 C ATOM 671 C GLU A 41 -9.571 -1.014 10.438 1.00 0.00 C ATOM 672 O GLU A 41 -9.810 -0.076 11.194 1.00 0.00 O ATOM 673 CB GLU A 41 -7.269 -1.533 9.612 1.00 0.00 C ATOM 674 CG GLU A 41 -5.956 -2.287 9.767 1.00 0.00 C ATOM 675 CD GLU A 41 -5.182 -1.893 11.007 1.00 0.00 C ATOM 676 OE1 GLU A 41 -4.418 -0.904 10.945 1.00 0.00 O ATOM 677 OE2 GLU A 41 -5.318 -2.574 12.037 1.00 0.00 O ATOM 0 H GLU A 41 -8.270 -3.798 9.780 1.00 0.00 H new ATOM 0 HA GLU A 41 -7.935 -1.710 11.648 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -7.669 -1.728 8.617 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -7.068 -0.463 9.671 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -6.161 -3.357 9.800 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -5.336 -2.108 8.888 1.00 0.00 H new ATOM 684 N TRP A 42 -10.355 -1.343 9.412 1.00 0.00 N ATOM 685 CA TRP A 42 -11.559 -0.587 9.075 1.00 0.00 C ATOM 686 C TRP A 42 -12.541 -0.558 10.242 1.00 0.00 C ATOM 687 O TRP A 42 -13.219 0.446 10.457 1.00 0.00 O ATOM 688 CB TRP A 42 -12.224 -1.164 7.821 1.00 0.00 C ATOM 689 CG TRP A 42 -13.448 -0.407 7.403 1.00 0.00 C ATOM 690 CD1 TRP A 42 -14.678 -0.503 7.966 1.00 0.00 C ATOM 691 CD2 TRP A 42 -13.563 0.559 6.351 1.00 0.00 C ATOM 692 NE1 TRP A 42 -15.561 0.333 7.334 1.00 0.00 N ATOM 693 CE2 TRP A 42 -14.900 0.999 6.335 1.00 0.00 C ATOM 694 CE3 TRP A 42 -12.668 1.095 5.418 1.00 0.00 C ATOM 695 CZ2 TRP A 42 -15.365 1.948 5.427 1.00 0.00 C ATOM 696 CZ3 TRP A 42 -13.133 2.038 4.517 1.00 0.00 C ATOM 697 CH2 TRP A 42 -14.468 2.455 4.528 1.00 0.00 C ATOM 0 H TRP A 42 -10.175 -2.135 8.795 1.00 0.00 H new ATOM 0 HA TRP A 42 -11.261 0.441 8.867 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -11.505 -1.161 7.002 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -12.493 -2.204 8.006 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -14.927 -1.148 8.796 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -16.548 0.442 7.568 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -11.635 0.779 5.401 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -16.396 2.271 5.433 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -12.452 2.459 3.792 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -14.797 3.193 3.811 1.00 0.00 H new ATOM 708 N LYS A 43 -12.605 -1.642 11.005 1.00 0.00 N ATOM 709 CA LYS A 43 -13.523 -1.714 12.136 1.00 0.00 C ATOM 710 C LYS A 43 -13.218 -0.609 13.156 1.00 0.00 C ATOM 711 O LYS A 43 -14.122 -0.081 13.806 1.00 0.00 O ATOM 712 CB LYS A 43 -13.439 -3.084 12.811 1.00 0.00 C ATOM 713 CG LYS A 43 -14.679 -3.438 13.617 1.00 0.00 C ATOM 714 CD LYS A 43 -15.879 -3.665 12.708 1.00 0.00 C ATOM 715 CE LYS A 43 -17.149 -3.924 13.505 1.00 0.00 C ATOM 716 NZ LYS A 43 -17.597 -2.718 14.249 1.00 0.00 N ATOM 0 H LYS A 43 -12.037 -2.478 10.864 1.00 0.00 H new ATOM 0 HA LYS A 43 -14.535 -1.569 11.757 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -13.280 -3.847 12.049 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -12.570 -3.104 13.468 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -14.490 -4.336 14.205 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -14.899 -2.636 14.322 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -16.022 -2.793 12.070 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -15.683 -4.512 12.051 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -17.941 -4.248 12.830 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -16.976 -4.739 14.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -18.554 -2.877 14.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -16.943 -2.533 15.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -17.608 -1.899 13.608 1.00 0.00 H new ATOM 730 N LEU A 44 -11.946 -0.247 13.274 1.00 0.00 N ATOM 731 CA LEU A 44 -11.527 0.782 14.218 1.00 0.00 C ATOM 732 C LEU A 44 -11.331 2.123 13.516 1.00 0.00 C ATOM 733 O LEU A 44 -11.158 3.153 14.168 1.00 0.00 O ATOM 734 CB LEU A 44 -10.221 0.373 14.905 1.00 0.00 C ATOM 735 CG LEU A 44 -10.254 -0.966 15.643 1.00 0.00 C ATOM 736 CD1 LEU A 44 -8.904 -1.247 16.284 1.00 0.00 C ATOM 737 CD2 LEU A 44 -11.357 -0.965 16.690 1.00 0.00 C ATOM 0 H LEU A 44 -11.186 -0.651 12.727 1.00 0.00 H new ATOM 0 HA LEU A 44 -12.314 0.889 14.965 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -9.433 0.334 14.153 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -9.945 1.152 15.615 1.00 0.00 H new ATOM 0 HG LEU A 44 -10.465 -1.758 14.924 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -8.941 -2.203 16.806 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -8.135 -1.285 15.512 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -8.666 -0.455 16.994 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -11.369 -1.924 17.207 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -11.175 -0.167 17.410 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -12.319 -0.803 16.205 1.00 0.00 H new ATOM 749 N LEU A 45 -11.379 2.095 12.189 1.00 0.00 N ATOM 750 CA LEU A 45 -11.090 3.264 11.366 1.00 0.00 C ATOM 751 C LEU A 45 -12.016 4.435 11.671 1.00 0.00 C ATOM 752 O LEU A 45 -13.238 4.327 11.538 1.00 0.00 O ATOM 753 CB LEU A 45 -11.228 2.907 9.887 1.00 0.00 C ATOM 754 CG LEU A 45 -11.005 4.071 8.926 1.00 0.00 C ATOM 755 CD1 LEU A 45 -9.521 4.381 8.802 1.00 0.00 C ATOM 756 CD2 LEU A 45 -11.620 3.769 7.572 1.00 0.00 C ATOM 0 H LEU A 45 -11.619 1.261 11.653 1.00 0.00 H new ATOM 0 HA LEU A 45 -10.069 3.568 11.598 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -10.516 2.117 9.650 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -12.225 2.499 9.717 1.00 0.00 H new ATOM 0 HG LEU A 45 -11.500 4.955 9.327 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -9.380 5.214 8.113 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -9.122 4.648 9.781 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -8.996 3.504 8.424 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -11.451 4.610 6.900 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -11.160 2.873 7.155 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -12.692 3.606 7.687 1.00 0.00 H new ATOM 768 N SER A 46 -11.428 5.549 12.075 1.00 0.00 N ATOM 769 CA SER A 46 -12.166 6.791 12.212 1.00 0.00 C ATOM 770 C SER A 46 -12.085 7.588 10.907 1.00 0.00 C ATOM 771 O SER A 46 -11.306 7.252 10.012 1.00 0.00 O ATOM 772 CB SER A 46 -11.632 7.609 13.391 1.00 0.00 C ATOM 773 OG SER A 46 -10.234 7.812 13.288 1.00 0.00 O ATOM 0 H SER A 46 -10.439 5.617 12.314 1.00 0.00 H new ATOM 0 HA SER A 46 -13.212 6.562 12.415 1.00 0.00 H new ATOM 0 HB2 SER A 46 -12.140 8.573 13.427 1.00 0.00 H new ATOM 0 HB3 SER A 46 -11.859 7.095 14.325 1.00 0.00 H new ATOM 0 HG SER A 46 -9.765 6.980 13.509 1.00 0.00 H new ATOM 779 N GLU A 47 -12.882 8.641 10.799 1.00 0.00 N ATOM 780 CA GLU A 47 -12.951 9.429 9.569 1.00 0.00 C ATOM 781 C GLU A 47 -11.689 10.266 9.340 1.00 0.00 C ATOM 782 O GLU A 47 -11.339 10.561 8.199 1.00 0.00 O ATOM 783 CB GLU A 47 -14.209 10.312 9.556 1.00 0.00 C ATOM 784 CG GLU A 47 -14.716 10.727 10.934 1.00 0.00 C ATOM 785 CD GLU A 47 -13.714 11.540 11.723 1.00 0.00 C ATOM 786 OE1 GLU A 47 -12.894 10.939 12.448 1.00 0.00 O ATOM 787 OE2 GLU A 47 -13.740 12.782 11.624 1.00 0.00 O ATOM 0 H GLU A 47 -13.492 8.973 11.546 1.00 0.00 H new ATOM 0 HA GLU A 47 -13.015 8.723 8.741 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -13.998 11.211 8.976 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -15.005 9.778 9.038 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -15.631 11.307 10.817 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -14.975 9.833 11.502 1.00 0.00 H new ATOM 794 N THR A 48 -10.998 10.633 10.409 1.00 0.00 N ATOM 795 CA THR A 48 -9.746 11.365 10.279 1.00 0.00 C ATOM 796 C THR A 48 -8.673 10.471 9.655 1.00 0.00 C ATOM 797 O THR A 48 -7.802 10.937 8.918 1.00 0.00 O ATOM 798 CB THR A 48 -9.261 11.915 11.644 1.00 0.00 C ATOM 799 OG1 THR A 48 -8.041 12.651 11.486 1.00 0.00 O ATOM 800 CG2 THR A 48 -9.051 10.795 12.657 1.00 0.00 C ATOM 0 H THR A 48 -11.280 10.438 11.370 1.00 0.00 H new ATOM 0 HA THR A 48 -9.926 12.218 9.624 1.00 0.00 H new ATOM 0 HB THR A 48 -10.039 12.579 12.020 1.00 0.00 H new ATOM 0 HG1 THR A 48 -7.750 12.992 12.357 1.00 0.00 H new ATOM 0 HG21 THR A 48 -8.711 11.218 13.602 1.00 0.00 H new ATOM 0 HG22 THR A 48 -9.991 10.265 12.814 1.00 0.00 H new ATOM 0 HG23 THR A 48 -8.301 10.100 12.280 1.00 0.00 H new ATOM 808 N GLU A 49 -8.776 9.175 9.924 1.00 0.00 N ATOM 809 CA GLU A 49 -7.843 8.190 9.391 1.00 0.00 C ATOM 810 C GLU A 49 -8.248 7.786 7.979 1.00 0.00 C ATOM 811 O GLU A 49 -7.493 7.136 7.262 1.00 0.00 O ATOM 812 CB GLU A 49 -7.805 6.959 10.292 1.00 0.00 C ATOM 813 CG GLU A 49 -7.466 7.280 11.733 1.00 0.00 C ATOM 814 CD GLU A 49 -7.617 6.083 12.641 1.00 0.00 C ATOM 815 OE1 GLU A 49 -8.771 5.671 12.891 1.00 0.00 O ATOM 816 OE2 GLU A 49 -6.590 5.566 13.125 1.00 0.00 O ATOM 0 H GLU A 49 -9.506 8.778 10.516 1.00 0.00 H new ATOM 0 HA GLU A 49 -6.849 8.637 9.358 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -8.774 6.462 10.256 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -7.071 6.254 9.902 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -6.441 7.648 11.789 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -8.113 8.083 12.085 1.00 0.00 H new ATOM 823 N LYS A 50 -9.461 8.168 7.603 1.00 0.00 N ATOM 824 CA LYS A 50 -10.011 7.834 6.295 1.00 0.00 C ATOM 825 C LYS A 50 -9.324 8.637 5.184 1.00 0.00 C ATOM 826 O LYS A 50 -9.459 8.320 4.005 1.00 0.00 O ATOM 827 CB LYS A 50 -11.518 8.105 6.276 1.00 0.00 C ATOM 828 CG LYS A 50 -12.231 7.584 5.038 1.00 0.00 C ATOM 829 CD LYS A 50 -13.664 8.083 4.969 1.00 0.00 C ATOM 830 CE LYS A 50 -14.485 7.632 6.169 1.00 0.00 C ATOM 831 NZ LYS A 50 -15.838 8.244 6.172 1.00 0.00 N ATOM 0 H LYS A 50 -10.089 8.715 8.192 1.00 0.00 H new ATOM 0 HA LYS A 50 -9.830 6.775 6.112 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -11.968 7.651 7.159 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -11.683 9.180 6.351 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -11.691 7.901 4.146 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -12.224 6.494 5.045 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -13.666 9.172 4.917 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -14.131 7.719 4.054 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -14.577 6.546 6.159 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -13.963 7.899 7.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -16.367 7.913 7.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -15.750 9.280 6.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -16.346 7.968 5.307 1.00 0.00 H new ATOM 845 N ARG A 51 -8.588 9.679 5.567 1.00 0.00 N ATOM 846 CA ARG A 51 -7.944 10.569 4.598 1.00 0.00 C ATOM 847 C ARG A 51 -7.017 9.824 3.617 1.00 0.00 C ATOM 848 O ARG A 51 -7.208 9.941 2.408 1.00 0.00 O ATOM 849 CB ARG A 51 -7.182 11.696 5.316 1.00 0.00 C ATOM 850 CG ARG A 51 -6.245 12.476 4.405 1.00 0.00 C ATOM 851 CD ARG A 51 -6.999 13.180 3.291 1.00 0.00 C ATOM 852 NE ARG A 51 -6.177 13.334 2.092 1.00 0.00 N ATOM 853 CZ ARG A 51 -6.348 14.291 1.184 1.00 0.00 C ATOM 854 NH1 ARG A 51 -7.273 15.225 1.368 1.00 0.00 N ATOM 855 NH2 ARG A 51 -5.587 14.313 0.096 1.00 0.00 N ATOM 0 H ARG A 51 -8.422 9.929 6.542 1.00 0.00 H new ATOM 0 HA ARG A 51 -8.744 11.005 3.999 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -7.902 12.385 5.758 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -6.605 11.268 6.136 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -5.695 13.211 4.993 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -5.509 11.797 3.974 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -7.897 12.613 3.046 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -7.325 14.161 3.636 1.00 0.00 H new ATOM 0 HE ARG A 51 -5.423 12.664 1.942 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -7.854 15.209 2.206 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -7.403 15.958 0.671 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -4.874 13.597 -0.042 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -5.716 15.046 -0.602 1.00 0.00 H new ATOM 869 N PRO A 52 -6.005 9.059 4.093 1.00 0.00 N ATOM 870 CA PRO A 52 -5.042 8.401 3.197 1.00 0.00 C ATOM 871 C PRO A 52 -5.688 7.407 2.240 1.00 0.00 C ATOM 872 O PRO A 52 -5.085 7.027 1.232 1.00 0.00 O ATOM 873 CB PRO A 52 -4.073 7.686 4.145 1.00 0.00 C ATOM 874 CG PRO A 52 -4.251 8.367 5.459 1.00 0.00 C ATOM 875 CD PRO A 52 -5.688 8.793 5.507 1.00 0.00 C ATOM 0 HA PRO A 52 -4.558 9.129 2.547 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -4.302 6.623 4.217 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -3.044 7.767 3.794 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -4.015 7.694 6.283 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -3.585 9.226 5.548 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -6.326 8.013 5.923 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -5.825 9.681 6.125 1.00 0.00 H new ATOM 883 N PHE A 53 -6.907 6.991 2.555 1.00 0.00 N ATOM 884 CA PHE A 53 -7.696 6.184 1.638 1.00 0.00 C ATOM 885 C PHE A 53 -7.890 6.941 0.344 1.00 0.00 C ATOM 886 O PHE A 53 -7.777 6.391 -0.745 1.00 0.00 O ATOM 887 CB PHE A 53 -9.072 5.892 2.220 1.00 0.00 C ATOM 888 CG PHE A 53 -9.093 4.887 3.324 1.00 0.00 C ATOM 889 CD1 PHE A 53 -8.422 5.111 4.513 1.00 0.00 C ATOM 890 CD2 PHE A 53 -9.812 3.721 3.172 1.00 0.00 C ATOM 891 CE1 PHE A 53 -8.469 4.184 5.532 1.00 0.00 C ATOM 892 CE2 PHE A 53 -9.864 2.787 4.186 1.00 0.00 C ATOM 893 CZ PHE A 53 -9.191 3.019 5.369 1.00 0.00 C ATOM 0 H PHE A 53 -7.370 7.200 3.439 1.00 0.00 H new ATOM 0 HA PHE A 53 -7.165 5.247 1.468 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -9.498 6.824 2.590 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -9.722 5.541 1.418 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -7.856 6.021 4.644 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -10.341 3.536 2.249 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -7.942 4.369 6.456 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -10.430 1.876 4.055 1.00 0.00 H new ATOM 0 HZ PHE A 53 -9.229 2.290 6.165 1.00 0.00 H new ATOM 903 N ILE A 54 -8.143 8.227 0.481 1.00 0.00 N ATOM 904 CA ILE A 54 -8.505 9.042 -0.656 1.00 0.00 C ATOM 905 C ILE A 54 -7.261 9.290 -1.510 1.00 0.00 C ATOM 906 O ILE A 54 -7.335 9.399 -2.732 1.00 0.00 O ATOM 907 CB ILE A 54 -9.111 10.393 -0.210 1.00 0.00 C ATOM 908 CG1 ILE A 54 -10.329 10.159 0.691 1.00 0.00 C ATOM 909 CG2 ILE A 54 -9.495 11.245 -1.414 1.00 0.00 C ATOM 910 CD1 ILE A 54 -11.439 9.364 0.030 1.00 0.00 C ATOM 0 H ILE A 54 -8.104 8.728 1.369 1.00 0.00 H new ATOM 0 HA ILE A 54 -9.260 8.512 -1.237 1.00 0.00 H new ATOM 0 HB ILE A 54 -8.354 10.934 0.358 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -10.007 9.636 1.591 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -10.725 11.124 1.007 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -9.918 12.189 -1.071 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -8.609 11.442 -2.017 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -10.233 10.714 -2.015 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -12.265 9.240 0.731 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -11.790 9.895 -0.855 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -11.061 8.384 -0.261 1.00 0.00 H new ATOM 922 N ASP A 55 -6.110 9.356 -0.843 1.00 0.00 N ATOM 923 CA ASP A 55 -4.842 9.649 -1.507 1.00 0.00 C ATOM 924 C ASP A 55 -4.383 8.488 -2.389 1.00 0.00 C ATOM 925 O ASP A 55 -3.962 8.709 -3.527 1.00 0.00 O ATOM 926 CB ASP A 55 -3.765 10.013 -0.479 1.00 0.00 C ATOM 927 CG ASP A 55 -4.034 11.355 0.178 1.00 0.00 C ATOM 928 OD1 ASP A 55 -3.826 12.401 -0.479 1.00 0.00 O ATOM 929 OD2 ASP A 55 -4.477 11.377 1.343 1.00 0.00 O ATOM 0 H ASP A 55 -6.030 9.209 0.163 1.00 0.00 H new ATOM 0 HA ASP A 55 -5.003 10.508 -2.159 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -3.718 9.238 0.286 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -2.791 10.038 -0.968 1.00 0.00 H new ATOM 934 N GLU A 56 -4.462 7.256 -1.874 1.00 0.00 N ATOM 935 CA GLU A 56 -4.212 6.066 -2.699 1.00 0.00 C ATOM 936 C GLU A 56 -5.168 6.061 -3.897 1.00 0.00 C ATOM 937 O GLU A 56 -4.793 5.679 -5.005 1.00 0.00 O ATOM 938 CB GLU A 56 -4.376 4.780 -1.887 1.00 0.00 C ATOM 939 CG GLU A 56 -3.227 4.523 -0.923 1.00 0.00 C ATOM 940 CD GLU A 56 -1.863 4.570 -1.596 1.00 0.00 C ATOM 941 OE1 GLU A 56 -1.673 3.918 -2.644 1.00 0.00 O ATOM 942 OE2 GLU A 56 -0.968 5.273 -1.076 1.00 0.00 O ATOM 0 H GLU A 56 -4.694 7.056 -0.901 1.00 0.00 H new ATOM 0 HA GLU A 56 -3.182 6.105 -3.054 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -5.308 4.831 -1.324 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -4.462 3.936 -2.571 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -3.258 5.264 -0.124 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -3.363 3.547 -0.457 1.00 0.00 H new ATOM 949 N ALA A 57 -6.400 6.523 -3.664 1.00 0.00 N ATOM 950 CA ALA A 57 -7.414 6.616 -4.722 1.00 0.00 C ATOM 951 C ALA A 57 -6.990 7.567 -5.838 1.00 0.00 C ATOM 952 O ALA A 57 -7.164 7.261 -7.020 1.00 0.00 O ATOM 953 CB ALA A 57 -8.749 7.069 -4.147 1.00 0.00 C ATOM 0 H ALA A 57 -6.721 6.840 -2.749 1.00 0.00 H new ATOM 0 HA ALA A 57 -7.520 5.619 -5.149 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -9.487 7.132 -4.947 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -9.085 6.351 -3.398 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -8.632 8.049 -3.684 1.00 0.00 H new ATOM 959 N LYS A 58 -6.449 8.727 -5.465 1.00 0.00 N ATOM 960 CA LYS A 58 -5.966 9.701 -6.448 1.00 0.00 C ATOM 961 C LYS A 58 -4.918 9.052 -7.335 1.00 0.00 C ATOM 962 O LYS A 58 -4.883 9.256 -8.550 1.00 0.00 O ATOM 963 CB LYS A 58 -5.327 10.913 -5.763 1.00 0.00 C ATOM 964 CG LYS A 58 -6.137 11.504 -4.621 1.00 0.00 C ATOM 965 CD LYS A 58 -5.402 12.661 -3.956 1.00 0.00 C ATOM 966 CE LYS A 58 -3.935 12.326 -3.707 1.00 0.00 C ATOM 967 NZ LYS A 58 -3.262 13.338 -2.852 1.00 0.00 N ATOM 0 H LYS A 58 -6.334 9.016 -4.494 1.00 0.00 H new ATOM 0 HA LYS A 58 -6.822 10.032 -7.036 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -4.348 10.622 -5.382 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -5.161 11.689 -6.511 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -7.099 11.851 -4.997 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -6.344 10.730 -3.882 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -5.471 13.547 -4.587 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -5.886 12.904 -3.010 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -3.864 11.347 -3.232 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -3.414 12.256 -4.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -2.238 13.318 -3.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -3.634 14.283 -3.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -3.443 13.122 -1.851 1.00 0.00 H new ATOM 981 N ARG A 59 -4.075 8.255 -6.700 1.00 0.00 N ATOM 982 CA ARG A 59 -2.981 7.587 -7.376 1.00 0.00 C ATOM 983 C ARG A 59 -3.501 6.536 -8.347 1.00 0.00 C ATOM 984 O ARG A 59 -2.987 6.407 -9.455 1.00 0.00 O ATOM 985 CB ARG A 59 -2.043 6.987 -6.331 1.00 0.00 C ATOM 986 CG ARG A 59 -1.365 8.074 -5.520 1.00 0.00 C ATOM 987 CD ARG A 59 -0.704 7.562 -4.255 1.00 0.00 C ATOM 988 NE ARG A 59 0.016 8.648 -3.596 1.00 0.00 N ATOM 989 CZ ARG A 59 0.436 8.639 -2.328 1.00 0.00 C ATOM 990 NH1 ARG A 59 0.206 7.604 -1.531 1.00 0.00 N ATOM 991 NH2 ARG A 59 1.080 9.697 -1.853 1.00 0.00 N ATOM 0 H ARG A 59 -4.132 8.054 -5.702 1.00 0.00 H new ATOM 0 HA ARG A 59 -2.422 8.309 -7.971 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -2.605 6.330 -5.667 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -1.289 6.373 -6.824 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -0.614 8.564 -6.140 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -2.102 8.831 -5.254 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -1.456 7.152 -3.582 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -0.016 6.752 -4.496 1.00 0.00 H new ATOM 0 HE ARG A 59 0.214 9.482 -4.149 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -0.301 6.792 -1.883 1.00 0.00 H new ATOM 0 HH12 ARG A 59 0.537 7.620 -0.566 1.00 0.00 H new ATOM 0 HH21 ARG A 59 1.249 10.504 -2.454 1.00 0.00 H new ATOM 0 HH22 ARG A 59 1.406 9.704 -0.887 1.00 0.00 H new ATOM 1005 N LEU A 60 -4.538 5.813 -7.942 1.00 0.00 N ATOM 1006 CA LEU A 60 -5.184 4.844 -8.825 1.00 0.00 C ATOM 1007 C LEU A 60 -5.790 5.556 -10.031 1.00 0.00 C ATOM 1008 O LEU A 60 -5.649 5.111 -11.176 1.00 0.00 O ATOM 1009 CB LEU A 60 -6.284 4.079 -8.083 1.00 0.00 C ATOM 1010 CG LEU A 60 -5.846 3.374 -6.796 1.00 0.00 C ATOM 1011 CD1 LEU A 60 -7.012 2.616 -6.181 1.00 0.00 C ATOM 1012 CD2 LEU A 60 -4.674 2.439 -7.063 1.00 0.00 C ATOM 0 H LEU A 60 -4.950 5.877 -7.011 1.00 0.00 H new ATOM 0 HA LEU A 60 -4.427 4.135 -9.160 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -7.086 4.776 -7.839 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -6.704 3.334 -8.759 1.00 0.00 H new ATOM 0 HG LEU A 60 -5.517 4.132 -6.085 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -6.683 2.121 -5.267 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -7.816 3.313 -5.946 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -7.374 1.869 -6.888 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -4.380 1.949 -6.134 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -4.969 1.685 -7.793 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -3.833 3.012 -7.453 1.00 0.00 H new ATOM 1024 N ARG A 61 -6.455 6.675 -9.756 1.00 0.00 N ATOM 1025 CA ARG A 61 -7.083 7.482 -10.795 1.00 0.00 C ATOM 1026 C ARG A 61 -6.049 7.935 -11.821 1.00 0.00 C ATOM 1027 O ARG A 61 -6.258 7.804 -13.025 1.00 0.00 O ATOM 1028 CB ARG A 61 -7.778 8.703 -10.179 1.00 0.00 C ATOM 1029 CG ARG A 61 -8.535 9.551 -11.192 1.00 0.00 C ATOM 1030 CD ARG A 61 -9.074 10.835 -10.574 1.00 0.00 C ATOM 1031 NE ARG A 61 -9.978 10.576 -9.454 1.00 0.00 N ATOM 1032 CZ ARG A 61 -11.082 11.280 -9.204 1.00 0.00 C ATOM 1033 NH1 ARG A 61 -11.434 12.285 -9.993 1.00 0.00 N ATOM 1034 NH2 ARG A 61 -11.828 10.980 -8.155 1.00 0.00 N ATOM 0 H ARG A 61 -6.573 7.045 -8.813 1.00 0.00 H new ATOM 0 HA ARG A 61 -7.830 6.868 -11.298 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -8.472 8.365 -9.410 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -7.031 9.324 -9.684 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -7.874 9.798 -12.023 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -9.362 8.972 -11.603 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -8.241 11.448 -10.231 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -9.600 11.410 -11.337 1.00 0.00 H new ATOM 0 HE ARG A 61 -9.749 9.807 -8.824 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -10.858 12.526 -10.800 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -12.281 12.818 -9.793 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -11.558 10.212 -7.540 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -12.673 11.516 -7.960 1.00 0.00 H new ATOM 1048 N ALA A 62 -4.927 8.449 -11.329 1.00 0.00 N ATOM 1049 CA ALA A 62 -3.862 8.952 -12.192 1.00 0.00 C ATOM 1050 C ALA A 62 -3.289 7.845 -13.069 1.00 0.00 C ATOM 1051 O ALA A 62 -2.966 8.071 -14.237 1.00 0.00 O ATOM 1052 CB ALA A 62 -2.762 9.584 -11.353 1.00 0.00 C ATOM 0 H ALA A 62 -4.730 8.529 -10.331 1.00 0.00 H new ATOM 0 HA ALA A 62 -4.290 9.710 -12.848 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -1.973 9.955 -12.007 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -3.175 10.412 -10.776 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -2.349 8.838 -10.674 1.00 0.00 H new ATOM 1058 N LEU A 63 -3.182 6.648 -12.508 1.00 0.00 N ATOM 1059 CA LEU A 63 -2.657 5.502 -13.233 1.00 0.00 C ATOM 1060 C LEU A 63 -3.502 5.187 -14.451 1.00 0.00 C ATOM 1061 O LEU A 63 -2.977 4.793 -15.490 1.00 0.00 O ATOM 1062 CB LEU A 63 -2.563 4.274 -12.324 1.00 0.00 C ATOM 1063 CG LEU A 63 -1.601 4.405 -11.140 1.00 0.00 C ATOM 1064 CD1 LEU A 63 -1.614 3.136 -10.302 1.00 0.00 C ATOM 1065 CD2 LEU A 63 -0.190 4.711 -11.620 1.00 0.00 C ATOM 0 H LEU A 63 -3.454 6.446 -11.546 1.00 0.00 H new ATOM 0 HA LEU A 63 -1.654 5.762 -13.571 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -3.558 4.051 -11.939 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -2.256 3.419 -12.927 1.00 0.00 H new ATOM 0 HG LEU A 63 -1.937 5.235 -10.519 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -0.925 3.246 -9.465 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -2.621 2.961 -9.923 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -1.306 2.291 -10.917 1.00 0.00 H new ATOM 0 HD21 LEU A 63 0.475 4.800 -10.761 1.00 0.00 H new ATOM 0 HD22 LEU A 63 0.157 3.905 -12.266 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -0.190 5.648 -12.177 1.00 0.00 H new ATOM 1077 N HIS A 64 -4.809 5.316 -14.326 1.00 0.00 N ATOM 1078 CA HIS A 64 -5.666 5.118 -15.481 1.00 0.00 C ATOM 1079 C HIS A 64 -5.739 6.386 -16.332 1.00 0.00 C ATOM 1080 O HIS A 64 -5.959 6.329 -17.538 1.00 0.00 O ATOM 1081 CB HIS A 64 -7.069 4.674 -15.063 1.00 0.00 C ATOM 1082 CG HIS A 64 -7.907 4.183 -16.207 1.00 0.00 C ATOM 1083 ND1 HIS A 64 -8.760 4.997 -16.922 1.00 0.00 N ATOM 1084 CD2 HIS A 64 -8.017 2.953 -16.761 1.00 0.00 C ATOM 1085 CE1 HIS A 64 -9.357 4.289 -17.861 1.00 0.00 C ATOM 1086 NE2 HIS A 64 -8.923 3.048 -17.786 1.00 0.00 N ATOM 0 H HIS A 64 -5.292 5.551 -13.459 1.00 0.00 H new ATOM 0 HA HIS A 64 -5.225 4.324 -16.083 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -6.984 3.882 -14.319 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -7.578 5.510 -14.583 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -7.489 2.062 -16.453 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -10.079 4.664 -18.571 1.00 0.00 H new ATOM 0 HE2 HIS A 64 -9.214 2.281 -18.392 1.00 0.00 H new