USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=13 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= -1.48 K(o=-1.5,f=-4.7!) USER MOD Set 1.2: A 22 MET CE :methyl -156:sc= 0 (180deg=-0.267) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN :FLIP amide:sc= -0.405 F(o=-3.3!,f=-0.41) USER MOD Single : A 12 MET CE :methyl -167:sc= -3.1! (180deg=-3.52!) USER MOD Single : A 15 SER OG : rot 90:sc= 1.29 USER MOD Single : A 21 LYS NZ :NH3+ 165:sc= 0.752 (180deg=0.634) USER MOD Single : A 24 GLN : amide:sc= -0.132 X(o=-0.13,f=-0.069) USER MOD Single : A 26 ASN :FLIP amide:sc= 0 F(o=-0.52,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl -153:sc= -2.35! (180deg=-3.77!) USER MOD Single : A 30 HIS : no HE2:sc= 1.21 K(o=1.2,f=-4.8!) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= -0.571 USER MOD Single : A 35 SER OG : rot 63:sc= 1.13 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ -172:sc= 1 (180deg=0.932) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 HIS : no HD1:sc= 0 X(o=0,f=-0.012) USER MOD ----------------------------------------------------------------- ATOM 112 N PRO A 7 -12.694 3.801 -9.910 1.00 0.00 N ATOM 113 CA PRO A 7 -12.490 4.712 -8.799 1.00 0.00 C ATOM 114 C PRO A 7 -13.576 4.549 -7.732 1.00 0.00 C ATOM 115 O PRO A 7 -14.773 4.553 -8.038 1.00 0.00 O ATOM 116 CB PRO A 7 -12.583 6.094 -9.467 1.00 0.00 C ATOM 117 CG PRO A 7 -13.245 5.874 -10.799 1.00 0.00 C ATOM 118 CD PRO A 7 -13.573 4.406 -10.909 1.00 0.00 C ATOM 0 HA PRO A 7 -11.548 4.542 -8.278 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -13.162 6.784 -8.854 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -11.593 6.533 -9.592 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -14.150 6.476 -10.881 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -12.584 6.180 -11.610 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -14.624 4.209 -10.695 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -13.374 4.021 -11.909 1.00 0.00 H new ATOM 126 N MET A 8 -13.163 4.395 -6.483 1.00 0.00 N ATOM 127 CA MET A 8 -14.108 4.177 -5.398 1.00 0.00 C ATOM 128 C MET A 8 -13.582 4.810 -4.111 1.00 0.00 C ATOM 129 O MET A 8 -12.429 5.226 -4.052 1.00 0.00 O ATOM 130 CB MET A 8 -14.361 2.675 -5.215 1.00 0.00 C ATOM 131 CG MET A 8 -15.620 2.351 -4.423 1.00 0.00 C ATOM 132 SD MET A 8 -15.888 0.580 -4.218 1.00 0.00 S ATOM 133 CE MET A 8 -17.475 0.581 -3.383 1.00 0.00 C ATOM 0 H MET A 8 -12.184 4.417 -6.196 1.00 0.00 H new ATOM 0 HA MET A 8 -15.057 4.652 -5.646 1.00 0.00 H new ATOM 0 HB2 MET A 8 -14.431 2.207 -6.197 1.00 0.00 H new ATOM 0 HB3 MET A 8 -13.503 2.231 -4.711 1.00 0.00 H new ATOM 0 HG2 MET A 8 -15.555 2.819 -3.441 1.00 0.00 H new ATOM 0 HG3 MET A 8 -16.482 2.787 -4.928 1.00 0.00 H new ATOM 0 HE1 MET A 8 -17.782 -0.446 -3.184 1.00 0.00 H new ATOM 0 HE2 MET A 8 -17.390 1.123 -2.441 1.00 0.00 H new ATOM 0 HE3 MET A 8 -18.219 1.066 -4.015 1.00 0.00 H new ATOM 143 N ASN A 9 -14.445 4.898 -3.105 1.00 0.00 N ATOM 144 CA ASN A 9 -14.128 5.545 -1.830 1.00 0.00 C ATOM 145 C ASN A 9 -13.054 4.810 -1.005 1.00 0.00 C ATOM 146 O ASN A 9 -12.472 3.813 -1.444 1.00 0.00 O ATOM 147 CB ASN A 9 -15.412 5.691 -0.997 1.00 0.00 C ATOM 148 CG ASN A 9 -16.211 4.398 -0.858 1.00 0.00 C ATOM 149 OD1 ASN A 9 -15.534 3.263 -0.886 1.00 0.00 O flip ATOM 150 ND2 ASN A 9 -17.430 4.427 -0.738 1.00 0.00 N flip ATOM 0 H ASN A 9 -15.392 4.521 -3.148 1.00 0.00 H new ATOM 0 HA ASN A 9 -13.708 6.521 -2.075 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -15.149 6.052 -0.003 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -16.046 6.450 -1.455 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -17.920 5.322 -0.720 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -17.955 3.556 -0.656 1.00 0.00 H new ATOM 157 N ALA A 10 -12.867 5.312 0.219 1.00 0.00 N ATOM 158 CA ALA A 10 -11.837 4.875 1.169 1.00 0.00 C ATOM 159 C ALA A 10 -11.677 3.355 1.323 1.00 0.00 C ATOM 160 O ALA A 10 -10.556 2.880 1.514 1.00 0.00 O ATOM 161 CB ALA A 10 -12.124 5.487 2.528 1.00 0.00 C ATOM 0 H ALA A 10 -13.450 6.062 0.590 1.00 0.00 H new ATOM 0 HA ALA A 10 -10.892 5.222 0.751 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -11.363 5.167 3.239 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -12.111 6.574 2.448 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -13.105 5.160 2.874 1.00 0.00 H new ATOM 167 N PHE A 11 -12.757 2.586 1.275 1.00 0.00 N ATOM 168 CA PHE A 11 -12.613 1.135 1.419 1.00 0.00 C ATOM 169 C PHE A 11 -11.790 0.557 0.275 1.00 0.00 C ATOM 170 O PHE A 11 -10.818 -0.167 0.496 1.00 0.00 O ATOM 171 CB PHE A 11 -13.969 0.423 1.485 1.00 0.00 C ATOM 172 CG PHE A 11 -13.829 -1.049 1.775 1.00 0.00 C ATOM 173 CD1 PHE A 11 -13.478 -1.481 3.043 1.00 0.00 C ATOM 174 CD2 PHE A 11 -14.026 -1.995 0.781 1.00 0.00 C ATOM 175 CE1 PHE A 11 -13.327 -2.825 3.319 1.00 0.00 C ATOM 176 CE2 PHE A 11 -13.879 -3.346 1.053 1.00 0.00 C ATOM 177 CZ PHE A 11 -13.527 -3.759 2.326 1.00 0.00 C ATOM 0 H PHE A 11 -13.711 2.922 1.143 1.00 0.00 H new ATOM 0 HA PHE A 11 -12.095 0.964 2.363 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -14.583 0.886 2.257 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -14.493 0.556 0.539 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -13.320 -0.756 3.827 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -14.297 -1.676 -0.215 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -13.052 -3.144 4.313 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -14.039 -4.075 0.273 1.00 0.00 H new ATOM 0 HZ PHE A 11 -13.409 -4.811 2.541 1.00 0.00 H new ATOM 187 N MET A 12 -12.161 0.908 -0.943 1.00 0.00 N ATOM 188 CA MET A 12 -11.502 0.368 -2.124 1.00 0.00 C ATOM 189 C MET A 12 -10.088 0.924 -2.271 1.00 0.00 C ATOM 190 O MET A 12 -9.155 0.182 -2.589 1.00 0.00 O ATOM 191 CB MET A 12 -12.316 0.672 -3.383 1.00 0.00 C ATOM 192 CG MET A 12 -11.631 0.257 -4.684 1.00 0.00 C ATOM 193 SD MET A 12 -12.001 -1.435 -5.214 1.00 0.00 S ATOM 194 CE MET A 12 -11.405 -2.420 -3.839 1.00 0.00 C ATOM 0 H MET A 12 -12.915 1.565 -1.143 1.00 0.00 H new ATOM 0 HA MET A 12 -11.434 -0.713 -1.999 1.00 0.00 H new ATOM 0 HB2 MET A 12 -13.277 0.163 -3.313 1.00 0.00 H new ATOM 0 HB3 MET A 12 -12.523 1.741 -3.419 1.00 0.00 H new ATOM 0 HG2 MET A 12 -11.929 0.946 -5.474 1.00 0.00 H new ATOM 0 HG3 MET A 12 -10.553 0.360 -4.562 1.00 0.00 H new ATOM 0 HE1 MET A 12 -11.361 -3.468 -4.134 1.00 0.00 H new ATOM 0 HE2 MET A 12 -10.409 -2.081 -3.554 1.00 0.00 H new ATOM 0 HE3 MET A 12 -12.082 -2.310 -2.992 1.00 0.00 H new ATOM 204 N VAL A 13 -9.936 2.220 -2.024 1.00 0.00 N ATOM 205 CA VAL A 13 -8.646 2.889 -2.176 1.00 0.00 C ATOM 206 C VAL A 13 -7.585 2.223 -1.307 1.00 0.00 C ATOM 207 O VAL A 13 -6.473 1.982 -1.763 1.00 0.00 O ATOM 208 CB VAL A 13 -8.730 4.401 -1.850 1.00 0.00 C ATOM 209 CG1 VAL A 13 -9.672 5.106 -2.803 1.00 0.00 C ATOM 210 CG2 VAL A 13 -9.146 4.636 -0.424 1.00 0.00 C ATOM 0 H VAL A 13 -10.692 2.832 -1.716 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.360 2.793 -3.223 1.00 0.00 H new ATOM 0 HB VAL A 13 -7.732 4.820 -1.978 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -9.715 6.166 -2.554 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -9.312 4.987 -3.825 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -10.668 4.673 -2.717 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -9.194 5.708 -0.231 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -10.127 4.192 -0.253 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -8.419 4.179 0.247 1.00 0.00 H new ATOM 220 N TRP A 14 -7.934 1.907 -0.064 1.00 0.00 N ATOM 221 CA TRP A 14 -7.007 1.226 0.819 1.00 0.00 C ATOM 222 C TRP A 14 -6.848 -0.231 0.407 1.00 0.00 C ATOM 223 O TRP A 14 -5.779 -0.800 0.558 1.00 0.00 O ATOM 224 CB TRP A 14 -7.447 1.321 2.282 1.00 0.00 C ATOM 225 CG TRP A 14 -6.321 1.034 3.238 1.00 0.00 C ATOM 226 CD1 TRP A 14 -5.105 1.656 3.273 1.00 0.00 C ATOM 227 CD2 TRP A 14 -6.303 0.069 4.296 1.00 0.00 C ATOM 228 NE1 TRP A 14 -4.333 1.136 4.280 1.00 0.00 N ATOM 229 CE2 TRP A 14 -5.045 0.158 4.925 1.00 0.00 C ATOM 230 CE3 TRP A 14 -7.223 -0.863 4.774 1.00 0.00 C ATOM 231 CZ2 TRP A 14 -4.691 -0.647 6.005 1.00 0.00 C ATOM 232 CZ3 TRP A 14 -6.869 -1.661 5.843 1.00 0.00 C ATOM 233 CH2 TRP A 14 -5.615 -1.551 6.447 1.00 0.00 C ATOM 0 H TRP A 14 -8.845 2.111 0.348 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.042 1.725 0.730 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -7.840 2.319 2.477 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -8.260 0.618 2.461 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.796 2.445 2.603 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -3.384 1.429 4.511 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -8.196 -0.959 4.316 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -3.723 -0.560 6.475 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -7.576 -2.385 6.220 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -5.371 -2.193 7.280 1.00 0.00 H new ATOM 244 N SER A 15 -7.898 -0.831 -0.141 1.00 0.00 N ATOM 245 CA SER A 15 -7.827 -2.229 -0.541 1.00 0.00 C ATOM 246 C SER A 15 -6.765 -2.412 -1.624 1.00 0.00 C ATOM 247 O SER A 15 -5.791 -3.148 -1.442 1.00 0.00 O ATOM 248 CB SER A 15 -9.189 -2.718 -1.041 1.00 0.00 C ATOM 249 OG SER A 15 -10.164 -2.669 -0.011 1.00 0.00 O ATOM 0 H SER A 15 -8.795 -0.379 -0.316 1.00 0.00 H new ATOM 0 HA SER A 15 -7.549 -2.825 0.328 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.513 -2.103 -1.881 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.098 -3.739 -1.410 1.00 0.00 H new ATOM 0 HG SER A 15 -10.607 -1.795 -0.021 1.00 0.00 H new ATOM 255 N ARG A 16 -6.923 -1.703 -2.733 1.00 0.00 N ATOM 256 CA ARG A 16 -5.980 -1.836 -3.837 1.00 0.00 C ATOM 257 C ARG A 16 -4.702 -1.050 -3.556 1.00 0.00 C ATOM 258 O ARG A 16 -3.614 -1.438 -3.986 1.00 0.00 O ATOM 259 CB ARG A 16 -6.616 -1.409 -5.165 1.00 0.00 C ATOM 260 CG ARG A 16 -7.190 0.001 -5.171 1.00 0.00 C ATOM 261 CD ARG A 16 -7.934 0.285 -6.467 1.00 0.00 C ATOM 262 NE ARG A 16 -9.053 -0.641 -6.666 1.00 0.00 N ATOM 263 CZ ARG A 16 -9.425 -1.124 -7.852 1.00 0.00 C ATOM 264 NH1 ARG A 16 -8.816 -0.719 -8.963 1.00 0.00 N ATOM 265 NH2 ARG A 16 -10.434 -1.988 -7.925 1.00 0.00 N ATOM 0 H ARG A 16 -7.682 -1.040 -2.892 1.00 0.00 H new ATOM 0 HA ARG A 16 -5.713 -2.889 -3.926 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.866 -1.485 -5.952 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -7.411 -2.112 -5.414 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -7.866 0.125 -4.325 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -6.385 0.725 -5.044 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -8.307 1.309 -6.455 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -7.244 0.207 -7.307 1.00 0.00 H new ATOM 0 HE ARG A 16 -9.581 -0.935 -5.844 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -8.060 -0.036 -8.910 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -9.104 -1.092 -9.868 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -10.919 -2.278 -7.076 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -10.722 -2.360 -8.830 1.00 0.00 H new ATOM 279 N GLY A 17 -4.837 0.034 -2.802 1.00 0.00 N ATOM 280 CA GLY A 17 -3.701 0.876 -2.494 1.00 0.00 C ATOM 281 C GLY A 17 -2.755 0.238 -1.502 1.00 0.00 C ATOM 282 O GLY A 17 -1.542 0.306 -1.674 1.00 0.00 O ATOM 0 H GLY A 17 -5.720 0.345 -2.397 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.160 1.100 -3.413 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.056 1.826 -2.093 1.00 0.00 H new ATOM 286 N GLN A 18 -3.299 -0.400 -0.469 1.00 0.00 N ATOM 287 CA GLN A 18 -2.468 -0.994 0.570 1.00 0.00 C ATOM 288 C GLN A 18 -1.852 -2.298 0.087 1.00 0.00 C ATOM 289 O GLN A 18 -0.752 -2.645 0.503 1.00 0.00 O ATOM 290 CB GLN A 18 -3.263 -1.222 1.858 1.00 0.00 C ATOM 291 CG GLN A 18 -2.399 -1.582 3.058 1.00 0.00 C ATOM 292 CD GLN A 18 -1.356 -0.520 3.367 1.00 0.00 C ATOM 293 OE1 GLN A 18 -1.552 0.664 3.097 1.00 0.00 O ATOM 294 NE2 GLN A 18 -0.244 -0.937 3.947 1.00 0.00 N ATOM 0 H GLN A 18 -4.303 -0.518 -0.331 1.00 0.00 H new ATOM 0 HA GLN A 18 -1.665 -0.292 0.792 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -3.830 -0.320 2.088 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.987 -2.020 1.691 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -3.037 -1.724 3.930 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -1.900 -2.532 2.870 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.118 -1.928 4.155 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.488 -0.268 4.186 1.00 0.00 H new ATOM 303 N ARG A 19 -2.545 -3.020 -0.792 1.00 0.00 N ATOM 304 CA ARG A 19 -1.945 -4.204 -1.399 1.00 0.00 C ATOM 305 C ARG A 19 -0.711 -3.811 -2.208 1.00 0.00 C ATOM 306 O ARG A 19 0.313 -4.490 -2.165 1.00 0.00 O ATOM 307 CB ARG A 19 -2.946 -4.963 -2.276 1.00 0.00 C ATOM 308 CG ARG A 19 -3.905 -5.844 -1.485 1.00 0.00 C ATOM 309 CD ARG A 19 -4.669 -6.795 -2.396 1.00 0.00 C ATOM 310 NE ARG A 19 -5.494 -7.744 -1.644 1.00 0.00 N ATOM 311 CZ ARG A 19 -5.847 -8.951 -2.092 1.00 0.00 C ATOM 312 NH1 ARG A 19 -5.443 -9.372 -3.284 1.00 0.00 N ATOM 313 NH2 ARG A 19 -6.604 -9.743 -1.344 1.00 0.00 N ATOM 0 H ARG A 19 -3.497 -2.813 -1.093 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.645 -4.876 -0.595 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.523 -4.245 -2.859 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.398 -5.583 -2.985 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.347 -6.417 -0.744 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.610 -5.217 -0.938 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.304 -6.218 -3.068 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.963 -7.345 -3.018 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.820 -7.464 -0.719 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.858 -8.772 -3.866 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.717 -10.296 -3.619 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.917 -9.430 -0.425 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -6.873 -10.665 -1.688 1.00 0.00 H new ATOM 327 N ARG A 20 -0.804 -2.696 -2.928 1.00 0.00 N ATOM 328 CA ARG A 20 0.348 -2.146 -3.635 1.00 0.00 C ATOM 329 C ARG A 20 1.390 -1.631 -2.645 1.00 0.00 C ATOM 330 O ARG A 20 2.579 -1.916 -2.774 1.00 0.00 O ATOM 331 CB ARG A 20 -0.080 -1.008 -4.565 1.00 0.00 C ATOM 332 CG ARG A 20 -0.589 -1.460 -5.927 1.00 0.00 C ATOM 333 CD ARG A 20 0.509 -2.131 -6.738 1.00 0.00 C ATOM 334 NE ARG A 20 0.267 -2.036 -8.179 1.00 0.00 N ATOM 335 CZ ARG A 20 1.125 -2.459 -9.110 1.00 0.00 C ATOM 336 NH1 ARG A 20 2.234 -3.097 -8.760 1.00 0.00 N ATOM 337 NH2 ARG A 20 0.864 -2.247 -10.393 1.00 0.00 N ATOM 0 H ARG A 20 -1.663 -2.157 -3.037 1.00 0.00 H new ATOM 0 HA ARG A 20 0.787 -2.945 -4.232 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.862 -0.429 -4.073 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.767 -0.338 -4.712 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -1.420 -2.153 -5.794 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -0.975 -0.601 -6.476 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.468 -1.669 -6.501 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.581 -3.180 -6.451 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.611 -1.621 -8.491 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.435 -3.267 -7.775 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.886 -3.418 -9.476 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.009 -1.762 -10.666 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.518 -2.569 -11.106 1.00 0.00 H new ATOM 351 N LYS A 21 0.924 -0.870 -1.660 1.00 0.00 N ATOM 352 CA LYS A 21 1.792 -0.269 -0.651 1.00 0.00 C ATOM 353 C LYS A 21 2.598 -1.339 0.090 1.00 0.00 C ATOM 354 O LYS A 21 3.801 -1.190 0.300 1.00 0.00 O ATOM 355 CB LYS A 21 0.939 0.542 0.330 1.00 0.00 C ATOM 356 CG LYS A 21 1.702 1.630 1.072 1.00 0.00 C ATOM 357 CD LYS A 21 0.762 2.537 1.858 1.00 0.00 C ATOM 358 CE LYS A 21 -0.320 3.129 0.962 1.00 0.00 C ATOM 359 NZ LYS A 21 -1.204 4.078 1.696 1.00 0.00 N ATOM 0 H LYS A 21 -0.065 -0.652 -1.538 1.00 0.00 H new ATOM 0 HA LYS A 21 2.503 0.393 -1.145 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.115 1.001 -0.216 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.499 -0.138 1.059 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.420 1.172 1.752 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.272 2.226 0.360 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.298 1.970 2.665 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.333 3.342 2.321 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.148 3.646 0.124 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.923 2.323 0.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.751 4.641 1.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -1.856 3.544 2.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.623 4.712 2.281 1.00 0.00 H new ATOM 373 N MET A 22 1.934 -2.428 0.465 1.00 0.00 N ATOM 374 CA MET A 22 2.595 -3.529 1.158 1.00 0.00 C ATOM 375 C MET A 22 3.546 -4.271 0.233 1.00 0.00 C ATOM 376 O MET A 22 4.569 -4.770 0.671 1.00 0.00 O ATOM 377 CB MET A 22 1.582 -4.514 1.744 1.00 0.00 C ATOM 378 CG MET A 22 0.876 -4.001 2.986 1.00 0.00 C ATOM 379 SD MET A 22 -0.160 -5.260 3.758 1.00 0.00 S ATOM 380 CE MET A 22 -0.839 -4.356 5.145 1.00 0.00 C ATOM 0 H MET A 22 0.938 -2.572 0.300 1.00 0.00 H new ATOM 0 HA MET A 22 3.166 -3.088 1.975 1.00 0.00 H new ATOM 0 HB2 MET A 22 0.836 -4.749 0.984 1.00 0.00 H new ATOM 0 HB3 MET A 22 2.094 -5.445 1.987 1.00 0.00 H new ATOM 0 HG2 MET A 22 1.618 -3.654 3.705 1.00 0.00 H new ATOM 0 HG3 MET A 22 0.261 -3.140 2.722 1.00 0.00 H new ATOM 0 HE1 MET A 22 -1.132 -5.056 5.927 1.00 0.00 H new ATOM 0 HE2 MET A 22 -0.087 -3.670 5.535 1.00 0.00 H new ATOM 0 HE3 MET A 22 -1.712 -3.790 4.818 1.00 0.00 H new ATOM 390 N ALA A 23 3.210 -4.335 -1.047 1.00 0.00 N ATOM 391 CA ALA A 23 4.048 -5.031 -2.016 1.00 0.00 C ATOM 392 C ALA A 23 5.396 -4.332 -2.184 1.00 0.00 C ATOM 393 O ALA A 23 6.421 -4.978 -2.397 1.00 0.00 O ATOM 394 CB ALA A 23 3.333 -5.134 -3.352 1.00 0.00 C ATOM 0 H ALA A 23 2.367 -3.916 -1.439 1.00 0.00 H new ATOM 0 HA ALA A 23 4.237 -6.036 -1.639 1.00 0.00 H new ATOM 0 HB1 ALA A 23 3.970 -5.656 -4.066 1.00 0.00 H new ATOM 0 HB2 ALA A 23 2.402 -5.686 -3.225 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.113 -4.134 -3.725 1.00 0.00 H new ATOM 400 N GLN A 24 5.385 -3.008 -2.100 1.00 0.00 N ATOM 401 CA GLN A 24 6.614 -2.227 -2.224 1.00 0.00 C ATOM 402 C GLN A 24 7.365 -2.148 -0.895 1.00 0.00 C ATOM 403 O GLN A 24 8.588 -2.012 -0.870 1.00 0.00 O ATOM 404 CB GLN A 24 6.309 -0.816 -2.736 1.00 0.00 C ATOM 405 CG GLN A 24 6.305 -0.696 -4.254 1.00 0.00 C ATOM 406 CD GLN A 24 5.258 -1.566 -4.921 1.00 0.00 C ATOM 407 OE1 GLN A 24 5.515 -2.721 -5.259 1.00 0.00 O ATOM 408 NE2 GLN A 24 4.074 -1.016 -5.124 1.00 0.00 N ATOM 0 H GLN A 24 4.544 -2.452 -1.947 1.00 0.00 H new ATOM 0 HA GLN A 24 7.252 -2.737 -2.945 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.337 -0.504 -2.354 1.00 0.00 H new ATOM 0 HB3 GLN A 24 7.047 -0.125 -2.329 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.132 0.344 -4.529 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.289 -0.967 -4.636 1.00 0.00 H new ATOM 0 HE21 GLN A 24 3.901 -0.055 -4.829 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.333 -1.552 -5.576 1.00 0.00 H new ATOM 417 N GLU A 25 6.634 -2.221 0.207 1.00 0.00 N ATOM 418 CA GLU A 25 7.243 -2.154 1.532 1.00 0.00 C ATOM 419 C GLU A 25 7.747 -3.518 1.986 1.00 0.00 C ATOM 420 O GLU A 25 8.889 -3.656 2.418 1.00 0.00 O ATOM 421 CB GLU A 25 6.247 -1.603 2.549 1.00 0.00 C ATOM 422 CG GLU A 25 6.362 -0.104 2.751 1.00 0.00 C ATOM 423 CD GLU A 25 7.694 0.278 3.356 1.00 0.00 C ATOM 424 OE1 GLU A 25 7.833 0.183 4.593 1.00 0.00 O ATOM 425 OE2 GLU A 25 8.614 0.649 2.599 1.00 0.00 O ATOM 0 H GLU A 25 5.619 -2.327 0.213 1.00 0.00 H new ATOM 0 HA GLU A 25 8.099 -1.482 1.466 1.00 0.00 H new ATOM 0 HB2 GLU A 25 5.235 -1.842 2.222 1.00 0.00 H new ATOM 0 HB3 GLU A 25 6.400 -2.104 3.505 1.00 0.00 H new ATOM 0 HG2 GLU A 25 6.238 0.403 1.794 1.00 0.00 H new ATOM 0 HG3 GLU A 25 5.556 0.239 3.400 1.00 0.00 H new ATOM 432 N ASN A 26 6.894 -4.517 1.873 1.00 0.00 N ATOM 433 CA ASN A 26 7.214 -5.862 2.320 1.00 0.00 C ATOM 434 C ASN A 26 6.730 -6.893 1.301 1.00 0.00 C ATOM 435 O ASN A 26 5.658 -7.483 1.450 1.00 0.00 O ATOM 436 CB ASN A 26 6.603 -6.133 3.706 1.00 0.00 C ATOM 437 CG ASN A 26 5.226 -5.507 3.889 1.00 0.00 C ATOM 438 OD1 ASN A 26 4.185 -6.213 3.477 1.00 0.00 O flip ATOM 439 ND2 ASN A 26 5.100 -4.385 4.385 1.00 0.00 N flip ATOM 0 H ASN A 26 5.962 -4.422 1.470 1.00 0.00 H new ATOM 0 HA ASN A 26 8.297 -5.949 2.405 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.528 -7.210 3.859 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.275 -5.748 4.473 1.00 0.00 H new ATOM 0 HD21 ASN A 26 5.924 -3.868 4.692 1.00 0.00 H new ATOM 0 HD22 ASN A 26 4.172 -3.974 4.488 1.00 0.00 H new ATOM 446 N PRO A 27 7.530 -7.127 0.246 1.00 0.00 N ATOM 447 CA PRO A 27 7.161 -8.019 -0.865 1.00 0.00 C ATOM 448 C PRO A 27 7.098 -9.488 -0.462 1.00 0.00 C ATOM 449 O PRO A 27 6.738 -10.347 -1.269 1.00 0.00 O ATOM 450 CB PRO A 27 8.276 -7.796 -1.887 1.00 0.00 C ATOM 451 CG PRO A 27 9.443 -7.341 -1.083 1.00 0.00 C ATOM 452 CD PRO A 27 8.872 -6.542 0.055 1.00 0.00 C ATOM 0 HA PRO A 27 6.162 -7.794 -1.238 1.00 0.00 H new ATOM 0 HB2 PRO A 27 8.504 -8.713 -2.431 1.00 0.00 H new ATOM 0 HB3 PRO A 27 7.990 -7.049 -2.628 1.00 0.00 H new ATOM 0 HG2 PRO A 27 10.018 -8.190 -0.714 1.00 0.00 H new ATOM 0 HG3 PRO A 27 10.120 -6.735 -1.685 1.00 0.00 H new ATOM 0 HD2 PRO A 27 9.481 -6.632 0.954 1.00 0.00 H new ATOM 0 HD3 PRO A 27 8.817 -5.481 -0.187 1.00 0.00 H new ATOM 460 N LYS A 28 7.456 -9.777 0.779 1.00 0.00 N ATOM 461 CA LYS A 28 7.426 -11.143 1.291 1.00 0.00 C ATOM 462 C LYS A 28 6.010 -11.507 1.760 1.00 0.00 C ATOM 463 O LYS A 28 5.780 -12.563 2.354 1.00 0.00 O ATOM 464 CB LYS A 28 8.432 -11.273 2.439 1.00 0.00 C ATOM 465 CG LYS A 28 8.788 -12.703 2.812 1.00 0.00 C ATOM 466 CD LYS A 28 9.826 -12.735 3.923 1.00 0.00 C ATOM 467 CE LYS A 28 11.124 -12.058 3.498 1.00 0.00 C ATOM 468 NZ LYS A 28 12.096 -11.968 4.617 1.00 0.00 N ATOM 0 H LYS A 28 7.773 -9.082 1.455 1.00 0.00 H new ATOM 0 HA LYS A 28 7.702 -11.836 0.497 1.00 0.00 H new ATOM 0 HB2 LYS A 28 9.345 -10.745 2.165 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.026 -10.773 3.318 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.891 -13.233 3.132 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.172 -13.226 1.936 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.428 -12.238 4.808 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.029 -13.769 4.203 1.00 0.00 H new ATOM 0 HE2 LYS A 28 11.570 -12.614 2.674 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.906 -11.057 3.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 12.964 -11.501 4.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 11.681 -11.415 5.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 12.325 -12.924 4.956 1.00 0.00 H new ATOM 482 N MET A 29 5.060 -10.625 1.478 1.00 0.00 N ATOM 483 CA MET A 29 3.668 -10.846 1.851 1.00 0.00 C ATOM 484 C MET A 29 2.949 -11.630 0.755 1.00 0.00 C ATOM 485 O MET A 29 3.298 -11.526 -0.422 1.00 0.00 O ATOM 486 CB MET A 29 2.975 -9.506 2.097 1.00 0.00 C ATOM 487 CG MET A 29 2.178 -9.436 3.395 1.00 0.00 C ATOM 488 SD MET A 29 3.210 -9.334 4.880 1.00 0.00 S ATOM 489 CE MET A 29 3.614 -11.056 5.178 1.00 0.00 C ATOM 0 H MET A 29 5.229 -9.746 0.990 1.00 0.00 H new ATOM 0 HA MET A 29 3.633 -11.429 2.771 1.00 0.00 H new ATOM 0 HB2 MET A 29 3.728 -8.718 2.105 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.305 -9.299 1.262 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.520 -8.568 3.360 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.540 -10.317 3.467 1.00 0.00 H new ATOM 0 HE1 MET A 29 3.805 -11.206 6.241 1.00 0.00 H new ATOM 0 HE2 MET A 29 2.780 -11.685 4.867 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.503 -11.325 4.608 1.00 0.00 H new ATOM 499 N HIS A 30 1.945 -12.410 1.139 1.00 0.00 N ATOM 500 CA HIS A 30 1.289 -13.329 0.206 1.00 0.00 C ATOM 501 C HIS A 30 -0.050 -12.782 -0.268 1.00 0.00 C ATOM 502 O HIS A 30 -0.707 -13.394 -1.110 1.00 0.00 O ATOM 503 CB HIS A 30 1.060 -14.687 0.872 1.00 0.00 C ATOM 504 CG HIS A 30 2.279 -15.255 1.529 1.00 0.00 C ATOM 505 ND1 HIS A 30 2.625 -14.960 2.828 1.00 0.00 N ATOM 506 CD2 HIS A 30 3.234 -16.092 1.066 1.00 0.00 C ATOM 507 CE1 HIS A 30 3.739 -15.591 3.139 1.00 0.00 C ATOM 508 NE2 HIS A 30 4.133 -16.287 2.087 1.00 0.00 N ATOM 0 H HIS A 30 1.566 -12.427 2.086 1.00 0.00 H new ATOM 0 HA HIS A 30 1.947 -13.441 -0.655 1.00 0.00 H new ATOM 0 HB2 HIS A 30 0.271 -14.586 1.618 1.00 0.00 H new ATOM 0 HB3 HIS A 30 0.702 -15.392 0.122 1.00 0.00 H new ATOM 0 HD1 HIS A 30 2.100 -14.348 3.453 1.00 0.00 H new ATOM 0 HD2 HIS A 30 3.282 -16.526 0.078 1.00 0.00 H new ATOM 0 HE1 HIS A 30 4.245 -15.547 4.092 1.00 0.00 H new ATOM 517 N ASN A 31 -0.452 -11.641 0.295 1.00 0.00 N ATOM 518 CA ASN A 31 -1.747 -11.003 0.013 1.00 0.00 C ATOM 519 C ASN A 31 -2.889 -11.733 0.719 1.00 0.00 C ATOM 520 O ASN A 31 -3.930 -11.136 1.007 1.00 0.00 O ATOM 521 CB ASN A 31 -2.035 -10.899 -1.494 1.00 0.00 C ATOM 522 CG ASN A 31 -1.143 -9.894 -2.195 1.00 0.00 C ATOM 523 OD1 ASN A 31 -1.480 -8.715 -2.302 1.00 0.00 O ATOM 524 ND2 ASN A 31 -0.001 -10.353 -2.684 1.00 0.00 N ATOM 0 H ASN A 31 0.116 -11.125 0.967 1.00 0.00 H new ATOM 0 HA ASN A 31 -1.682 -9.988 0.405 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -1.902 -11.879 -1.953 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -3.078 -10.617 -1.641 1.00 0.00 H new ATOM 0 HD21 ASN A 31 0.636 -9.722 -3.170 1.00 0.00 H new ATOM 0 HD22 ASN A 31 0.242 -11.338 -2.574 1.00 0.00 H new ATOM 531 N SER A 32 -2.685 -13.010 1.018 1.00 0.00 N ATOM 532 CA SER A 32 -3.672 -13.803 1.730 1.00 0.00 C ATOM 533 C SER A 32 -3.855 -13.279 3.154 1.00 0.00 C ATOM 534 O SER A 32 -4.979 -13.033 3.605 1.00 0.00 O ATOM 535 CB SER A 32 -3.229 -15.270 1.742 1.00 0.00 C ATOM 536 OG SER A 32 -1.851 -15.377 2.071 1.00 0.00 O ATOM 0 H SER A 32 -1.836 -13.520 0.775 1.00 0.00 H new ATOM 0 HA SER A 32 -4.633 -13.725 1.221 1.00 0.00 H new ATOM 0 HB2 SER A 32 -3.825 -15.829 2.464 1.00 0.00 H new ATOM 0 HB3 SER A 32 -3.410 -15.718 0.765 1.00 0.00 H new ATOM 0 HG SER A 32 -1.588 -16.321 2.075 1.00 0.00 H new ATOM 542 N GLU A 33 -2.742 -13.056 3.837 1.00 0.00 N ATOM 543 CA GLU A 33 -2.773 -12.556 5.201 1.00 0.00 C ATOM 544 C GLU A 33 -3.165 -11.085 5.190 1.00 0.00 C ATOM 545 O GLU A 33 -3.868 -10.609 6.087 1.00 0.00 O ATOM 546 CB GLU A 33 -1.420 -12.767 5.911 1.00 0.00 C ATOM 547 CG GLU A 33 -0.274 -11.894 5.406 1.00 0.00 C ATOM 548 CD GLU A 33 0.178 -12.234 3.999 1.00 0.00 C ATOM 549 OE1 GLU A 33 -0.430 -11.725 3.038 1.00 0.00 O ATOM 550 OE2 GLU A 33 1.147 -13.006 3.844 1.00 0.00 O ATOM 0 H GLU A 33 -1.805 -13.214 3.467 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.517 -13.119 5.765 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.555 -12.580 6.976 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.132 -13.813 5.805 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -0.584 -10.850 5.436 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.573 -11.994 6.084 1.00 0.00 H new ATOM 557 N ILE A 34 -2.734 -10.385 4.142 1.00 0.00 N ATOM 558 CA ILE A 34 -3.115 -8.995 3.924 1.00 0.00 C ATOM 559 C ILE A 34 -4.632 -8.855 3.936 1.00 0.00 C ATOM 560 O ILE A 34 -5.168 -7.880 4.454 1.00 0.00 O ATOM 561 CB ILE A 34 -2.571 -8.457 2.577 1.00 0.00 C ATOM 562 CG1 ILE A 34 -1.041 -8.499 2.563 1.00 0.00 C ATOM 563 CG2 ILE A 34 -3.062 -7.037 2.320 1.00 0.00 C ATOM 564 CD1 ILE A 34 -0.426 -7.996 1.273 1.00 0.00 C ATOM 0 H ILE A 34 -2.115 -10.764 3.426 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.679 -8.410 4.734 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.947 -9.099 1.780 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -0.663 -7.901 3.392 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.714 -9.524 2.735 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.666 -6.682 1.368 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.151 -7.029 2.286 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.720 -6.383 3.122 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.660 -8.057 1.340 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.773 -8.609 0.441 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.722 -6.960 1.109 1.00 0.00 H new ATOM 576 N SER A 35 -5.319 -9.860 3.401 1.00 0.00 N ATOM 577 CA SER A 35 -6.771 -9.813 3.293 1.00 0.00 C ATOM 578 C SER A 35 -7.413 -9.772 4.680 1.00 0.00 C ATOM 579 O SER A 35 -8.353 -9.005 4.927 1.00 0.00 O ATOM 580 CB SER A 35 -7.279 -11.024 2.505 1.00 0.00 C ATOM 581 OG SER A 35 -6.662 -11.097 1.226 1.00 0.00 O ATOM 0 H SER A 35 -4.894 -10.713 3.037 1.00 0.00 H new ATOM 0 HA SER A 35 -7.051 -8.904 2.760 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.074 -11.937 3.064 1.00 0.00 H new ATOM 0 HB3 SER A 35 -8.361 -10.958 2.387 1.00 0.00 H new ATOM 0 HG SER A 35 -5.697 -11.228 1.335 1.00 0.00 H new ATOM 587 N LYS A 36 -6.868 -10.569 5.594 1.00 0.00 N ATOM 588 CA LYS A 36 -7.425 -10.672 6.933 1.00 0.00 C ATOM 589 C LYS A 36 -7.100 -9.418 7.736 1.00 0.00 C ATOM 590 O LYS A 36 -7.961 -8.878 8.434 1.00 0.00 O ATOM 591 CB LYS A 36 -6.902 -11.926 7.639 1.00 0.00 C ATOM 592 CG LYS A 36 -7.573 -12.194 8.979 1.00 0.00 C ATOM 593 CD LYS A 36 -7.316 -13.613 9.459 1.00 0.00 C ATOM 594 CE LYS A 36 -5.843 -13.868 9.731 1.00 0.00 C ATOM 595 NZ LYS A 36 -5.598 -15.290 10.087 1.00 0.00 N ATOM 0 H LYS A 36 -6.045 -11.149 5.431 1.00 0.00 H new ATOM 0 HA LYS A 36 -8.509 -10.758 6.856 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.051 -12.788 6.989 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.828 -11.825 7.794 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.203 -11.486 9.720 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -8.647 -12.029 8.889 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -7.889 -13.797 10.368 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -7.673 -14.319 8.709 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -5.258 -13.605 8.850 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -5.504 -13.224 10.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -4.584 -15.433 10.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -6.139 -15.532 10.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -5.900 -15.901 9.302 1.00 0.00 H new ATOM 609 N ARG A 37 -5.864 -8.944 7.610 1.00 0.00 N ATOM 610 CA ARG A 37 -5.450 -7.719 8.285 1.00 0.00 C ATOM 611 C ARG A 37 -6.228 -6.519 7.766 1.00 0.00 C ATOM 612 O ARG A 37 -6.743 -5.734 8.547 1.00 0.00 O ATOM 613 CB ARG A 37 -3.953 -7.462 8.109 1.00 0.00 C ATOM 614 CG ARG A 37 -3.078 -8.245 9.071 1.00 0.00 C ATOM 615 CD ARG A 37 -1.641 -7.756 9.022 1.00 0.00 C ATOM 616 NE ARG A 37 -0.817 -8.341 10.078 1.00 0.00 N ATOM 617 CZ ARG A 37 0.047 -7.645 10.818 1.00 0.00 C ATOM 618 NH1 ARG A 37 0.204 -6.339 10.619 1.00 0.00 N ATOM 619 NH2 ARG A 37 0.768 -8.254 11.749 1.00 0.00 N ATOM 0 H ARG A 37 -5.136 -9.387 7.050 1.00 0.00 H new ATOM 0 HA ARG A 37 -5.662 -7.854 9.346 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -3.669 -7.714 7.087 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -3.759 -6.398 8.241 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -3.466 -8.144 10.085 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -3.114 -9.305 8.820 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -1.210 -8.000 8.051 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -1.626 -6.670 9.113 1.00 0.00 H new ATOM 0 HE ARG A 37 -0.908 -9.341 10.260 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -0.338 -5.864 9.897 1.00 0.00 H new ATOM 0 HH12 ARG A 37 0.866 -5.812 11.188 1.00 0.00 H new ATOM 0 HH21 ARG A 37 0.663 -9.257 11.901 1.00 0.00 H new ATOM 0 HH22 ARG A 37 1.428 -7.719 12.314 1.00 0.00 H new ATOM 633 N LEU A 38 -6.328 -6.407 6.445 1.00 0.00 N ATOM 634 CA LEU A 38 -6.951 -5.248 5.806 1.00 0.00 C ATOM 635 C LEU A 38 -8.367 -5.019 6.338 1.00 0.00 C ATOM 636 O LEU A 38 -8.708 -3.916 6.760 1.00 0.00 O ATOM 637 CB LEU A 38 -6.962 -5.443 4.283 1.00 0.00 C ATOM 638 CG LEU A 38 -7.130 -4.172 3.449 1.00 0.00 C ATOM 639 CD1 LEU A 38 -6.418 -4.329 2.116 1.00 0.00 C ATOM 640 CD2 LEU A 38 -8.604 -3.868 3.219 1.00 0.00 C ATOM 0 H LEU A 38 -5.983 -7.109 5.790 1.00 0.00 H new ATOM 0 HA LEU A 38 -6.366 -4.360 6.045 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -6.029 -5.926 3.991 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -7.769 -6.130 4.030 1.00 0.00 H new ATOM 0 HG LEU A 38 -6.688 -3.339 3.997 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -6.542 -3.420 1.528 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -5.357 -4.507 2.289 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.844 -5.173 1.573 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -8.700 -2.960 2.624 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -9.069 -4.700 2.689 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -9.100 -3.726 4.179 1.00 0.00 H new ATOM 652 N GLY A 39 -9.177 -6.070 6.342 1.00 0.00 N ATOM 653 CA GLY A 39 -10.536 -5.948 6.837 1.00 0.00 C ATOM 654 C GLY A 39 -10.582 -5.584 8.310 1.00 0.00 C ATOM 655 O GLY A 39 -11.330 -4.691 8.721 1.00 0.00 O ATOM 0 H GLY A 39 -8.920 -7.001 6.013 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.063 -5.188 6.261 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -11.063 -6.889 6.681 1.00 0.00 H new ATOM 659 N ALA A 40 -9.754 -6.258 9.099 1.00 0.00 N ATOM 660 CA ALA A 40 -9.735 -6.060 10.542 1.00 0.00 C ATOM 661 C ALA A 40 -9.220 -4.674 10.908 1.00 0.00 C ATOM 662 O ALA A 40 -9.693 -4.061 11.861 1.00 0.00 O ATOM 663 CB ALA A 40 -8.885 -7.132 11.208 1.00 0.00 C ATOM 0 H ALA A 40 -9.084 -6.949 8.761 1.00 0.00 H new ATOM 0 HA ALA A 40 -10.760 -6.141 10.905 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -8.879 -6.973 12.286 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -9.301 -8.115 10.988 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -7.865 -7.077 10.827 1.00 0.00 H new ATOM 669 N GLU A 41 -8.251 -4.183 10.150 1.00 0.00 N ATOM 670 CA GLU A 41 -7.658 -2.885 10.439 1.00 0.00 C ATOM 671 C GLU A 41 -8.552 -1.747 9.957 1.00 0.00 C ATOM 672 O GLU A 41 -8.667 -0.718 10.624 1.00 0.00 O ATOM 673 CB GLU A 41 -6.267 -2.767 9.823 1.00 0.00 C ATOM 674 CG GLU A 41 -5.250 -3.714 10.442 1.00 0.00 C ATOM 675 CD GLU A 41 -3.839 -3.448 9.968 1.00 0.00 C ATOM 676 OE1 GLU A 41 -3.149 -2.619 10.595 1.00 0.00 O ATOM 677 OE2 GLU A 41 -3.409 -4.066 8.972 1.00 0.00 O ATOM 0 H GLU A 41 -7.861 -4.659 9.336 1.00 0.00 H new ATOM 0 HA GLU A 41 -7.562 -2.805 11.522 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -6.333 -2.966 8.753 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -5.914 -1.742 9.936 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -5.288 -3.621 11.527 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -5.522 -4.741 10.200 1.00 0.00 H new ATOM 684 N TRP A 42 -9.194 -1.936 8.804 1.00 0.00 N ATOM 685 CA TRP A 42 -10.078 -0.914 8.246 1.00 0.00 C ATOM 686 C TRP A 42 -11.292 -0.732 9.146 1.00 0.00 C ATOM 687 O TRP A 42 -11.937 0.316 9.146 1.00 0.00 O ATOM 688 CB TRP A 42 -10.522 -1.298 6.833 1.00 0.00 C ATOM 689 CG TRP A 42 -10.917 -0.118 5.997 1.00 0.00 C ATOM 690 CD1 TRP A 42 -10.074 0.717 5.328 1.00 0.00 C ATOM 691 CD2 TRP A 42 -12.243 0.361 5.737 1.00 0.00 C ATOM 692 NE1 TRP A 42 -10.788 1.678 4.662 1.00 0.00 N ATOM 693 CE2 TRP A 42 -12.120 1.485 4.900 1.00 0.00 C ATOM 694 CE3 TRP A 42 -13.522 -0.051 6.128 1.00 0.00 C ATOM 695 CZ2 TRP A 42 -13.221 2.202 4.446 1.00 0.00 C ATOM 696 CZ3 TRP A 42 -14.615 0.665 5.674 1.00 0.00 C ATOM 697 CH2 TRP A 42 -14.457 1.778 4.840 1.00 0.00 C ATOM 0 H TRP A 42 -9.119 -2.783 8.241 1.00 0.00 H new ATOM 0 HA TRP A 42 -9.531 0.027 8.190 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -9.711 -1.832 6.337 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -11.364 -1.987 6.898 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -8.997 0.633 5.323 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -10.390 2.417 4.083 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -13.653 -0.909 6.770 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -13.103 3.063 3.805 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -15.608 0.360 5.968 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -15.332 2.313 4.501 1.00 0.00 H new ATOM 708 N LYS A 43 -11.583 -1.767 9.924 1.00 0.00 N ATOM 709 CA LYS A 43 -12.651 -1.728 10.916 1.00 0.00 C ATOM 710 C LYS A 43 -12.447 -0.564 11.896 1.00 0.00 C ATOM 711 O LYS A 43 -13.404 -0.050 12.478 1.00 0.00 O ATOM 712 CB LYS A 43 -12.662 -3.045 11.694 1.00 0.00 C ATOM 713 CG LYS A 43 -13.961 -3.340 12.424 1.00 0.00 C ATOM 714 CD LYS A 43 -14.972 -3.995 11.502 1.00 0.00 C ATOM 715 CE LYS A 43 -16.205 -4.453 12.261 1.00 0.00 C ATOM 716 NZ LYS A 43 -16.992 -5.443 11.479 1.00 0.00 N ATOM 0 H LYS A 43 -11.086 -2.657 9.885 1.00 0.00 H new ATOM 0 HA LYS A 43 -13.600 -1.585 10.400 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -12.456 -3.862 11.002 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -11.849 -3.029 12.420 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -13.763 -3.993 13.274 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -14.375 -2.414 12.823 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -15.264 -3.291 10.723 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -14.512 -4.849 11.004 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -15.905 -4.895 13.211 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -16.831 -3.591 12.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -17.827 -5.734 12.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -17.299 -5.013 10.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -16.402 -6.276 11.279 1.00 0.00 H new ATOM 730 N LEU A 44 -11.194 -0.154 12.066 1.00 0.00 N ATOM 731 CA LEU A 44 -10.840 0.872 13.045 1.00 0.00 C ATOM 732 C LEU A 44 -10.703 2.252 12.404 1.00 0.00 C ATOM 733 O LEU A 44 -10.327 3.209 13.076 1.00 0.00 O ATOM 734 CB LEU A 44 -9.522 0.514 13.744 1.00 0.00 C ATOM 735 CG LEU A 44 -9.601 -0.541 14.856 1.00 0.00 C ATOM 736 CD1 LEU A 44 -10.580 -0.105 15.931 1.00 0.00 C ATOM 737 CD2 LEU A 44 -9.980 -1.908 14.303 1.00 0.00 C ATOM 0 H LEU A 44 -10.402 -0.518 11.536 1.00 0.00 H new ATOM 0 HA LEU A 44 -11.651 0.909 13.772 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -8.820 0.161 12.988 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -9.102 1.426 14.168 1.00 0.00 H new ATOM 0 HG LEU A 44 -8.611 -0.631 15.302 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -10.624 -0.864 16.712 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -10.250 0.840 16.362 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -11.570 0.022 15.492 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -10.027 -2.630 15.118 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -10.954 -1.847 13.817 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -9.232 -2.227 13.578 1.00 0.00 H new ATOM 749 N LEU A 45 -11.011 2.357 11.118 1.00 0.00 N ATOM 750 CA LEU A 45 -10.821 3.612 10.395 1.00 0.00 C ATOM 751 C LEU A 45 -11.734 4.711 10.928 1.00 0.00 C ATOM 752 O LEU A 45 -12.959 4.576 10.917 1.00 0.00 O ATOM 753 CB LEU A 45 -11.077 3.423 8.898 1.00 0.00 C ATOM 754 CG LEU A 45 -10.844 4.672 8.048 1.00 0.00 C ATOM 755 CD1 LEU A 45 -9.372 5.046 8.054 1.00 0.00 C ATOM 756 CD2 LEU A 45 -11.333 4.456 6.627 1.00 0.00 C ATOM 0 H LEU A 45 -11.391 1.596 10.556 1.00 0.00 H new ATOM 0 HA LEU A 45 -9.785 3.915 10.550 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -10.432 2.625 8.531 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -12.106 3.091 8.758 1.00 0.00 H new ATOM 0 HG LEU A 45 -11.414 5.494 8.481 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -9.221 5.937 7.445 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -9.052 5.247 9.076 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -8.786 4.223 7.645 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -11.157 5.358 6.041 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -10.794 3.621 6.180 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -12.400 4.234 6.639 1.00 0.00 H new ATOM 768 N SER A 46 -11.131 5.784 11.418 1.00 0.00 N ATOM 769 CA SER A 46 -11.880 6.964 11.822 1.00 0.00 C ATOM 770 C SER A 46 -11.979 7.949 10.656 1.00 0.00 C ATOM 771 O SER A 46 -11.181 7.890 9.720 1.00 0.00 O ATOM 772 CB SER A 46 -11.215 7.620 13.032 1.00 0.00 C ATOM 773 OG SER A 46 -11.115 6.704 14.113 1.00 0.00 O ATOM 0 H SER A 46 -10.122 5.862 11.546 1.00 0.00 H new ATOM 0 HA SER A 46 -12.889 6.665 12.105 1.00 0.00 H new ATOM 0 HB2 SER A 46 -10.222 7.975 12.758 1.00 0.00 H new ATOM 0 HB3 SER A 46 -11.792 8.492 13.341 1.00 0.00 H new ATOM 0 HG SER A 46 -10.685 7.144 14.876 1.00 0.00 H new ATOM 779 N GLU A 47 -12.943 8.857 10.718 1.00 0.00 N ATOM 780 CA GLU A 47 -13.168 9.815 9.637 1.00 0.00 C ATOM 781 C GLU A 47 -11.994 10.781 9.475 1.00 0.00 C ATOM 782 O GLU A 47 -11.761 11.312 8.386 1.00 0.00 O ATOM 783 CB GLU A 47 -14.466 10.585 9.873 1.00 0.00 C ATOM 784 CG GLU A 47 -15.694 9.881 9.319 1.00 0.00 C ATOM 785 CD GLU A 47 -15.671 9.806 7.805 1.00 0.00 C ATOM 786 OE1 GLU A 47 -15.739 10.872 7.157 1.00 0.00 O ATOM 787 OE2 GLU A 47 -15.570 8.689 7.255 1.00 0.00 O ATOM 0 H GLU A 47 -13.584 8.953 11.505 1.00 0.00 H new ATOM 0 HA GLU A 47 -13.253 9.249 8.709 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -14.598 10.741 10.944 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -14.384 11.571 9.415 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -15.751 8.873 9.731 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -16.591 10.409 9.642 1.00 0.00 H new ATOM 794 N THR A 48 -11.253 11.005 10.549 1.00 0.00 N ATOM 795 CA THR A 48 -10.057 11.833 10.487 1.00 0.00 C ATOM 796 C THR A 48 -8.988 11.164 9.609 1.00 0.00 C ATOM 797 O THR A 48 -8.245 11.836 8.892 1.00 0.00 O ATOM 798 CB THR A 48 -9.503 12.115 11.908 1.00 0.00 C ATOM 799 OG1 THR A 48 -8.392 13.017 11.853 1.00 0.00 O ATOM 800 CG2 THR A 48 -9.080 10.828 12.604 1.00 0.00 C ATOM 0 H THR A 48 -11.458 10.626 11.474 1.00 0.00 H new ATOM 0 HA THR A 48 -10.326 12.789 10.037 1.00 0.00 H new ATOM 0 HB THR A 48 -10.307 12.574 12.483 1.00 0.00 H new ATOM 0 HG1 THR A 48 -8.059 13.182 12.760 1.00 0.00 H new ATOM 0 HG21 THR A 48 -8.696 11.061 13.597 1.00 0.00 H new ATOM 0 HG22 THR A 48 -9.939 10.163 12.693 1.00 0.00 H new ATOM 0 HG23 THR A 48 -8.301 10.338 12.020 1.00 0.00 H new ATOM 808 N GLU A 49 -8.949 9.834 9.643 1.00 0.00 N ATOM 809 CA GLU A 49 -7.992 9.066 8.857 1.00 0.00 C ATOM 810 C GLU A 49 -8.567 8.771 7.475 1.00 0.00 C ATOM 811 O GLU A 49 -7.850 8.389 6.557 1.00 0.00 O ATOM 812 CB GLU A 49 -7.667 7.755 9.569 1.00 0.00 C ATOM 813 CG GLU A 49 -7.201 7.944 11.002 1.00 0.00 C ATOM 814 CD GLU A 49 -7.190 6.652 11.786 1.00 0.00 C ATOM 815 OE1 GLU A 49 -8.284 6.110 12.048 1.00 0.00 O ATOM 816 OE2 GLU A 49 -6.093 6.187 12.166 1.00 0.00 O ATOM 0 H GLU A 49 -9.575 9.264 10.212 1.00 0.00 H new ATOM 0 HA GLU A 49 -7.079 9.650 8.746 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -8.552 7.119 9.564 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.893 7.229 9.010 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -6.199 8.372 11.000 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -7.853 8.661 11.500 1.00 0.00 H new ATOM 823 N LYS A 50 -9.873 8.954 7.350 1.00 0.00 N ATOM 824 CA LYS A 50 -10.598 8.680 6.113 1.00 0.00 C ATOM 825 C LYS A 50 -10.321 9.775 5.082 1.00 0.00 C ATOM 826 O LYS A 50 -10.360 9.537 3.874 1.00 0.00 O ATOM 827 CB LYS A 50 -12.096 8.589 6.449 1.00 0.00 C ATOM 828 CG LYS A 50 -12.999 8.023 5.357 1.00 0.00 C ATOM 829 CD LYS A 50 -13.321 9.048 4.284 1.00 0.00 C ATOM 830 CE LYS A 50 -14.681 8.782 3.668 1.00 0.00 C ATOM 831 NZ LYS A 50 -15.788 9.132 4.601 1.00 0.00 N ATOM 0 H LYS A 50 -10.465 9.298 8.106 1.00 0.00 H new ATOM 0 HA LYS A 50 -10.267 7.738 5.676 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -12.210 7.973 7.341 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -12.451 9.588 6.704 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -12.514 7.161 4.899 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -13.926 7.666 5.805 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -13.303 10.049 4.715 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -12.555 9.021 3.509 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -14.783 9.360 2.749 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -14.756 7.730 3.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -16.693 8.812 4.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -15.630 8.666 5.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -15.815 10.163 4.737 1.00 0.00 H new ATOM 845 N ARG A 51 -10.009 10.961 5.579 1.00 0.00 N ATOM 846 CA ARG A 51 -9.803 12.139 4.738 1.00 0.00 C ATOM 847 C ARG A 51 -8.683 11.929 3.704 1.00 0.00 C ATOM 848 O ARG A 51 -8.902 12.168 2.517 1.00 0.00 O ATOM 849 CB ARG A 51 -9.527 13.361 5.633 1.00 0.00 C ATOM 850 CG ARG A 51 -9.643 14.716 4.944 1.00 0.00 C ATOM 851 CD ARG A 51 -8.452 15.012 4.046 1.00 0.00 C ATOM 852 NE ARG A 51 -8.489 16.374 3.517 1.00 0.00 N ATOM 853 CZ ARG A 51 -8.185 16.693 2.260 1.00 0.00 C ATOM 854 NH1 ARG A 51 -7.883 15.742 1.384 1.00 0.00 N ATOM 855 NH2 ARG A 51 -8.201 17.964 1.876 1.00 0.00 N ATOM 0 H ARG A 51 -9.890 11.139 6.576 1.00 0.00 H new ATOM 0 HA ARG A 51 -10.712 12.315 4.163 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -10.221 13.339 6.473 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -8.523 13.268 6.047 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -10.557 14.742 4.351 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -9.730 15.498 5.698 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -7.529 14.867 4.608 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.437 14.302 3.219 1.00 0.00 H new ATOM 0 HE ARG A 51 -8.764 17.126 4.149 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -7.883 14.764 1.673 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -7.651 15.990 0.422 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -8.446 18.695 2.543 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -7.968 18.209 0.914 1.00 0.00 H new ATOM 869 N PRO A 52 -7.463 11.507 4.109 1.00 0.00 N ATOM 870 CA PRO A 52 -6.369 11.282 3.155 1.00 0.00 C ATOM 871 C PRO A 52 -6.676 10.189 2.135 1.00 0.00 C ATOM 872 O PRO A 52 -6.067 10.145 1.069 1.00 0.00 O ATOM 873 CB PRO A 52 -5.177 10.883 4.032 1.00 0.00 C ATOM 874 CG PRO A 52 -5.769 10.459 5.331 1.00 0.00 C ATOM 875 CD PRO A 52 -7.029 11.261 5.499 1.00 0.00 C ATOM 0 HA PRO A 52 -6.187 12.174 2.556 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -4.607 10.073 3.576 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -4.491 11.719 4.167 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -5.985 9.391 5.330 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -5.077 10.644 6.153 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -7.782 10.713 6.065 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -6.845 12.193 6.034 1.00 0.00 H new ATOM 883 N PHE A 53 -7.632 9.322 2.448 1.00 0.00 N ATOM 884 CA PHE A 53 -8.045 8.283 1.517 1.00 0.00 C ATOM 885 C PHE A 53 -8.777 8.880 0.328 1.00 0.00 C ATOM 886 O PHE A 53 -8.902 8.243 -0.717 1.00 0.00 O ATOM 887 CB PHE A 53 -8.907 7.229 2.204 1.00 0.00 C ATOM 888 CG PHE A 53 -8.102 6.285 3.037 1.00 0.00 C ATOM 889 CD1 PHE A 53 -7.207 5.418 2.436 1.00 0.00 C ATOM 890 CD2 PHE A 53 -8.224 6.272 4.415 1.00 0.00 C ATOM 891 CE1 PHE A 53 -6.450 4.551 3.197 1.00 0.00 C ATOM 892 CE2 PHE A 53 -7.467 5.408 5.181 1.00 0.00 C ATOM 893 CZ PHE A 53 -6.579 4.546 4.571 1.00 0.00 C ATOM 0 H PHE A 53 -8.133 9.319 3.336 1.00 0.00 H new ATOM 0 HA PHE A 53 -7.143 7.791 1.154 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -9.647 7.723 2.833 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -9.456 6.665 1.450 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -7.100 5.420 1.361 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -8.918 6.945 4.896 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -5.756 3.876 2.717 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -7.570 5.407 6.256 1.00 0.00 H new ATOM 0 HZ PHE A 53 -5.986 3.869 5.168 1.00 0.00 H new ATOM 903 N ILE A 54 -9.249 10.109 0.480 1.00 0.00 N ATOM 904 CA ILE A 54 -9.859 10.809 -0.639 1.00 0.00 C ATOM 905 C ILE A 54 -8.771 11.156 -1.656 1.00 0.00 C ATOM 906 O ILE A 54 -8.980 11.094 -2.868 1.00 0.00 O ATOM 907 CB ILE A 54 -10.588 12.093 -0.182 1.00 0.00 C ATOM 908 CG1 ILE A 54 -11.669 11.752 0.849 1.00 0.00 C ATOM 909 CG2 ILE A 54 -11.197 12.827 -1.372 1.00 0.00 C ATOM 910 CD1 ILE A 54 -12.728 10.791 0.344 1.00 0.00 C ATOM 0 H ILE A 54 -9.222 10.635 1.354 1.00 0.00 H new ATOM 0 HA ILE A 54 -10.605 10.157 -1.092 1.00 0.00 H new ATOM 0 HB ILE A 54 -9.857 12.754 0.284 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -11.193 11.320 1.729 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -12.154 12.674 1.169 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -11.704 13.727 -1.024 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -10.408 13.103 -2.072 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -11.915 12.177 -1.872 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -13.455 10.602 1.134 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -13.234 11.227 -0.517 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -12.258 9.852 0.052 1.00 0.00 H new ATOM 922 N ASP A 55 -7.590 11.476 -1.138 1.00 0.00 N ATOM 923 CA ASP A 55 -6.432 11.775 -1.972 1.00 0.00 C ATOM 924 C ASP A 55 -5.888 10.496 -2.601 1.00 0.00 C ATOM 925 O ASP A 55 -5.455 10.498 -3.749 1.00 0.00 O ATOM 926 CB ASP A 55 -5.347 12.473 -1.148 1.00 0.00 C ATOM 927 CG ASP A 55 -4.040 12.638 -1.901 1.00 0.00 C ATOM 928 OD1 ASP A 55 -3.988 13.444 -2.856 1.00 0.00 O ATOM 929 OD2 ASP A 55 -3.047 11.983 -1.520 1.00 0.00 O ATOM 0 H ASP A 55 -7.409 11.535 -0.136 1.00 0.00 H new ATOM 0 HA ASP A 55 -6.743 12.448 -2.771 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -5.708 13.454 -0.840 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -5.165 11.900 -0.238 1.00 0.00 H new ATOM 934 N GLU A 56 -5.938 9.399 -1.845 1.00 0.00 N ATOM 935 CA GLU A 56 -5.575 8.078 -2.367 1.00 0.00 C ATOM 936 C GLU A 56 -6.403 7.764 -3.614 1.00 0.00 C ATOM 937 O GLU A 56 -5.891 7.237 -4.601 1.00 0.00 O ATOM 938 CB GLU A 56 -5.804 6.997 -1.303 1.00 0.00 C ATOM 939 CG GLU A 56 -4.983 7.189 -0.033 1.00 0.00 C ATOM 940 CD GLU A 56 -3.502 6.934 -0.237 1.00 0.00 C ATOM 941 OE1 GLU A 56 -2.837 7.754 -0.899 1.00 0.00 O ATOM 942 OE2 GLU A 56 -2.990 5.915 0.283 1.00 0.00 O ATOM 0 H GLU A 56 -6.227 9.398 -0.867 1.00 0.00 H new ATOM 0 HA GLU A 56 -4.518 8.088 -2.631 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -6.862 6.980 -1.040 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -5.567 6.024 -1.732 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -5.123 8.206 0.333 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -5.358 6.518 0.740 1.00 0.00 H new ATOM 949 N ALA A 57 -7.689 8.117 -3.562 1.00 0.00 N ATOM 950 CA ALA A 57 -8.590 7.941 -4.698 1.00 0.00 C ATOM 951 C ALA A 57 -8.145 8.790 -5.883 1.00 0.00 C ATOM 952 O ALA A 57 -8.208 8.359 -7.035 1.00 0.00 O ATOM 953 CB ALA A 57 -10.018 8.295 -4.307 1.00 0.00 C ATOM 0 H ALA A 57 -8.130 8.529 -2.739 1.00 0.00 H new ATOM 0 HA ALA A 57 -8.556 6.893 -4.994 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -10.675 8.158 -5.166 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -10.344 7.647 -3.494 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -10.059 9.334 -3.981 1.00 0.00 H new ATOM 959 N LYS A 58 -7.687 10.001 -5.594 1.00 0.00 N ATOM 960 CA LYS A 58 -7.211 10.902 -6.636 1.00 0.00 C ATOM 961 C LYS A 58 -5.921 10.372 -7.259 1.00 0.00 C ATOM 962 O LYS A 58 -5.683 10.535 -8.455 1.00 0.00 O ATOM 963 CB LYS A 58 -6.996 12.310 -6.074 1.00 0.00 C ATOM 964 CG LYS A 58 -8.227 12.873 -5.381 1.00 0.00 C ATOM 965 CD LYS A 58 -9.453 12.795 -6.277 1.00 0.00 C ATOM 966 CE LYS A 58 -10.716 13.190 -5.532 1.00 0.00 C ATOM 967 NZ LYS A 58 -11.923 13.054 -6.387 1.00 0.00 N ATOM 0 H LYS A 58 -7.635 10.382 -4.649 1.00 0.00 H new ATOM 0 HA LYS A 58 -7.972 10.955 -7.415 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -6.167 12.289 -5.367 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -6.707 12.978 -6.885 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -8.412 12.321 -4.460 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -8.045 13.910 -5.100 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -9.318 13.450 -7.138 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -9.559 11.781 -6.662 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -10.826 12.566 -4.645 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -10.628 14.220 -5.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -12.766 13.332 -5.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -11.829 13.669 -7.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -12.021 12.065 -6.695 1.00 0.00 H new ATOM 981 N ARG A 59 -5.095 9.732 -6.441 1.00 0.00 N ATOM 982 CA ARG A 59 -3.868 9.106 -6.923 1.00 0.00 C ATOM 983 C ARG A 59 -4.198 7.938 -7.845 1.00 0.00 C ATOM 984 O ARG A 59 -3.491 7.686 -8.821 1.00 0.00 O ATOM 985 CB ARG A 59 -3.015 8.631 -5.744 1.00 0.00 C ATOM 986 CG ARG A 59 -2.657 9.745 -4.772 1.00 0.00 C ATOM 987 CD ARG A 59 -1.959 9.207 -3.537 1.00 0.00 C ATOM 988 NE ARG A 59 -0.572 8.820 -3.798 1.00 0.00 N ATOM 989 CZ ARG A 59 0.188 8.162 -2.921 1.00 0.00 C ATOM 990 NH1 ARG A 59 -0.338 7.719 -1.785 1.00 0.00 N ATOM 991 NH2 ARG A 59 1.468 7.927 -3.194 1.00 0.00 N ATOM 0 H ARG A 59 -5.252 9.632 -5.438 1.00 0.00 H new ATOM 0 HA ARG A 59 -3.298 9.844 -7.488 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -3.553 7.849 -5.207 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -2.098 8.183 -6.126 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -2.011 10.469 -5.269 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -3.562 10.276 -4.477 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -1.980 9.965 -2.754 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -2.508 8.344 -3.161 1.00 0.00 H new ATOM 0 HE ARG A 59 -0.164 9.067 -4.700 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -1.324 7.882 -1.582 1.00 0.00 H new ATOM 0 HH12 ARG A 59 0.244 7.216 -1.115 1.00 0.00 H new ATOM 0 HH21 ARG A 59 1.869 8.250 -4.074 1.00 0.00 H new ATOM 0 HH22 ARG A 59 2.049 7.424 -2.523 1.00 0.00 H new ATOM 1005 N LEU A 60 -5.289 7.241 -7.543 1.00 0.00 N ATOM 1006 CA LEU A 60 -5.753 6.141 -8.379 1.00 0.00 C ATOM 1007 C LEU A 60 -6.172 6.654 -9.753 1.00 0.00 C ATOM 1008 O LEU A 60 -5.960 5.988 -10.765 1.00 0.00 O ATOM 1009 CB LEU A 60 -6.925 5.404 -7.716 1.00 0.00 C ATOM 1010 CG LEU A 60 -6.592 4.693 -6.403 1.00 0.00 C ATOM 1011 CD1 LEU A 60 -7.830 4.018 -5.838 1.00 0.00 C ATOM 1012 CD2 LEU A 60 -5.474 3.681 -6.612 1.00 0.00 C ATOM 0 H LEU A 60 -5.869 7.420 -6.723 1.00 0.00 H new ATOM 0 HA LEU A 60 -4.927 5.440 -8.499 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -7.724 6.121 -7.529 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -7.315 4.668 -8.420 1.00 0.00 H new ATOM 0 HG LEU A 60 -6.248 5.436 -5.684 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -7.577 3.517 -4.904 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -8.599 4.767 -5.651 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -8.203 3.285 -6.553 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -5.251 3.185 -5.667 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -5.788 2.939 -7.346 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -4.582 4.193 -6.972 1.00 0.00 H new ATOM 1024 N ARG A 61 -6.756 7.847 -9.789 1.00 0.00 N ATOM 1025 CA ARG A 61 -7.156 8.442 -11.056 1.00 0.00 C ATOM 1026 C ARG A 61 -5.919 8.899 -11.827 1.00 0.00 C ATOM 1027 O ARG A 61 -5.914 8.914 -13.055 1.00 0.00 O ATOM 1028 CB ARG A 61 -8.143 9.606 -10.847 1.00 0.00 C ATOM 1029 CG ARG A 61 -7.511 10.991 -10.880 1.00 0.00 C ATOM 1030 CD ARG A 61 -8.561 12.082 -10.750 1.00 0.00 C ATOM 1031 NE ARG A 61 -8.003 13.410 -10.995 1.00 0.00 N ATOM 1032 CZ ARG A 61 -8.712 14.439 -11.460 1.00 0.00 C ATOM 1033 NH1 ARG A 61 -10.007 14.298 -11.717 1.00 0.00 N ATOM 1034 NH2 ARG A 61 -8.121 15.608 -11.667 1.00 0.00 N ATOM 0 H ARG A 61 -6.960 8.414 -8.966 1.00 0.00 H new ATOM 0 HA ARG A 61 -7.676 7.685 -11.643 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -8.913 9.554 -11.617 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -8.643 9.473 -9.888 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -6.787 11.082 -10.070 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -6.963 11.121 -11.813 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -9.370 11.893 -11.456 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -8.996 12.050 -9.751 1.00 0.00 H new ATOM 0 HE ARG A 61 -7.013 13.559 -10.799 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -10.463 13.400 -11.559 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -10.545 15.088 -12.073 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -7.126 15.718 -11.471 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -8.661 16.397 -12.023 1.00 0.00 H new ATOM 1048 N ALA A 62 -4.864 9.255 -11.096 1.00 0.00 N ATOM 1049 CA ALA A 62 -3.596 9.615 -11.715 1.00 0.00 C ATOM 1050 C ALA A 62 -2.944 8.380 -12.328 1.00 0.00 C ATOM 1051 O ALA A 62 -2.295 8.449 -13.373 1.00 0.00 O ATOM 1052 CB ALA A 62 -2.670 10.257 -10.693 1.00 0.00 C ATOM 0 H ALA A 62 -4.865 9.301 -10.077 1.00 0.00 H new ATOM 0 HA ALA A 62 -3.785 10.339 -12.508 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -1.727 10.520 -11.171 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -3.137 11.157 -10.293 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -2.481 9.555 -9.881 1.00 0.00 H new ATOM 1058 N LEU A 63 -3.135 7.244 -11.672 1.00 0.00 N ATOM 1059 CA LEU A 63 -2.665 5.972 -12.190 1.00 0.00 C ATOM 1060 C LEU A 63 -3.402 5.607 -13.459 1.00 0.00 C ATOM 1061 O LEU A 63 -2.843 4.966 -14.346 1.00 0.00 O ATOM 1062 CB LEU A 63 -2.822 4.862 -11.144 1.00 0.00 C ATOM 1063 CG LEU A 63 -2.000 5.047 -9.867 1.00 0.00 C ATOM 1064 CD1 LEU A 63 -2.274 3.915 -8.889 1.00 0.00 C ATOM 1065 CD2 LEU A 63 -0.515 5.127 -10.190 1.00 0.00 C ATOM 0 H LEU A 63 -3.616 7.180 -10.775 1.00 0.00 H new ATOM 0 HA LEU A 63 -1.605 6.075 -12.422 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -3.875 4.788 -10.871 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -2.544 3.912 -11.601 1.00 0.00 H new ATOM 0 HG LEU A 63 -2.298 5.986 -9.400 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -1.681 4.063 -7.986 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -3.333 3.906 -8.630 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -2.005 2.964 -9.349 1.00 0.00 H new ATOM 0 HD21 LEU A 63 0.051 5.259 -9.268 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -0.199 4.207 -10.681 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -0.332 5.973 -10.852 1.00 0.00 H new ATOM 1077 N HIS A 64 -4.656 6.006 -13.552 1.00 0.00 N ATOM 1078 CA HIS A 64 -5.406 5.763 -14.764 1.00 0.00 C ATOM 1079 C HIS A 64 -5.088 6.819 -15.825 1.00 0.00 C ATOM 1080 O HIS A 64 -5.270 6.581 -17.013 1.00 0.00 O ATOM 1081 CB HIS A 64 -6.914 5.710 -14.503 1.00 0.00 C ATOM 1082 CG HIS A 64 -7.699 5.136 -15.654 1.00 0.00 C ATOM 1083 ND1 HIS A 64 -8.244 5.902 -16.664 1.00 0.00 N ATOM 1084 CD2 HIS A 64 -8.008 3.853 -15.952 1.00 0.00 C ATOM 1085 CE1 HIS A 64 -8.858 5.112 -17.527 1.00 0.00 C ATOM 1086 NE2 HIS A 64 -8.730 3.864 -17.122 1.00 0.00 N ATOM 0 H HIS A 64 -5.168 6.492 -12.815 1.00 0.00 H new ATOM 0 HA HIS A 64 -5.100 4.786 -15.138 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -7.100 5.112 -13.611 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -7.275 6.717 -14.293 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -7.737 2.980 -15.376 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -9.378 5.435 -18.417 1.00 0.00 H new ATOM 0 HE2 HIS A 64 -9.104 3.043 -17.598 1.00 0.00 H new