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= -0.58 K(o=-0.23,f=-10!) USER MOD Set 1.2: A 21 LYS NZ :NH3+ 147:sc= 0.348 (180deg=-2.58!) USER MOD Set 2.1: A 8 MET CE :methyl -143:sc= 0 (180deg=0) USER MOD Set 2.2: A 9 ASN : amide:sc= -0.35 X(o=-0.35,f=-0.65) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 66:sc= 1.16 USER MOD Single : A 22 MET CE :methyl 171:sc= -2.05 (180deg=-3.06!) USER MOD Single : A 24 GLN : amide:sc= -0.19 X(o=-0.19,f=-0.21) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.204 F(o=-2.8,f=-0.2) USER MOD Single : A 28 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0548) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HE2:sc= 0.505 K(o=0.51,f=-5.8!) USER MOD Single : A 31 ASN : amide:sc= -0.0306 X(o=-0.031,f=-0.078) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 67:sc= 1.05 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+ 170:sc= 0 (180deg=-0.112) USER MOD Single : A 58 LYS NZ :NH3+ -160:sc= 1.32 (180deg=1.09) USER MOD Single : A 64 HIS : no HD1:sc= 0 X(o=0,f=-0.013) USER MOD ----------------------------------------------------------------- ATOM 112 N PRO A 7 -11.275 3.041 -11.799 1.00 0.00 N ATOM 113 CA PRO A 7 -11.506 3.762 -10.537 1.00 0.00 C ATOM 114 C PRO A 7 -12.744 3.308 -9.766 1.00 0.00 C ATOM 115 O PRO A 7 -13.815 3.095 -10.340 1.00 0.00 O ATOM 116 CB PRO A 7 -11.675 5.204 -11.004 1.00 0.00 C ATOM 117 CG PRO A 7 -10.777 5.313 -12.184 1.00 0.00 C ATOM 118 CD PRO A 7 -10.782 3.959 -12.848 1.00 0.00 C ATOM 0 HA PRO A 7 -10.690 3.593 -9.834 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -12.710 5.418 -11.270 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -11.394 5.911 -10.223 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -11.129 6.084 -12.870 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -9.768 5.593 -11.880 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -11.431 3.948 -13.724 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -9.785 3.678 -13.186 1.00 0.00 H new ATOM 126 N MET A 8 -12.591 3.201 -8.455 1.00 0.00 N ATOM 127 CA MET A 8 -13.659 2.712 -7.594 1.00 0.00 C ATOM 128 C MET A 8 -13.619 3.471 -6.274 1.00 0.00 C ATOM 129 O MET A 8 -12.670 4.214 -6.025 1.00 0.00 O ATOM 130 CB MET A 8 -13.503 1.204 -7.360 1.00 0.00 C ATOM 131 CG MET A 8 -14.734 0.535 -6.766 1.00 0.00 C ATOM 132 SD MET A 8 -16.196 0.716 -7.813 1.00 0.00 S ATOM 133 CE MET A 8 -17.406 -0.209 -6.869 1.00 0.00 C ATOM 0 H MET A 8 -11.733 3.447 -7.961 1.00 0.00 H new ATOM 0 HA MET A 8 -14.624 2.879 -8.073 1.00 0.00 H new ATOM 0 HB2 MET A 8 -13.264 0.723 -8.309 1.00 0.00 H new ATOM 0 HB3 MET A 8 -12.656 1.036 -6.695 1.00 0.00 H new ATOM 0 HG2 MET A 8 -14.529 -0.525 -6.614 1.00 0.00 H new ATOM 0 HG3 MET A 8 -14.939 0.964 -5.785 1.00 0.00 H new ATOM 0 HE1 MET A 8 -18.066 -0.746 -7.550 1.00 0.00 H new ATOM 0 HE2 MET A 8 -16.895 -0.922 -6.221 1.00 0.00 H new ATOM 0 HE3 MET A 8 -17.994 0.477 -6.260 1.00 0.00 H new ATOM 143 N ASN A 9 -14.654 3.318 -5.454 1.00 0.00 N ATOM 144 CA ASN A 9 -14.706 3.977 -4.155 1.00 0.00 C ATOM 145 C ASN A 9 -13.519 3.572 -3.283 1.00 0.00 C ATOM 146 O ASN A 9 -12.945 2.490 -3.451 1.00 0.00 O ATOM 147 CB ASN A 9 -16.026 3.674 -3.441 1.00 0.00 C ATOM 148 CG ASN A 9 -16.312 2.193 -3.317 1.00 0.00 C ATOM 149 OD1 ASN A 9 -16.878 1.585 -4.224 1.00 0.00 O ATOM 150 ND2 ASN A 9 -15.946 1.611 -2.192 1.00 0.00 N ATOM 0 H ASN A 9 -15.469 2.742 -5.667 1.00 0.00 H new ATOM 0 HA ASN A 9 -14.648 5.052 -4.326 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -16.003 4.117 -2.445 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -16.842 4.151 -3.983 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -16.130 0.618 -2.048 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -15.479 2.154 -1.466 1.00 0.00 H new ATOM 157 N ALA A 10 -13.181 4.454 -2.347 1.00 0.00 N ATOM 158 CA ALA A 10 -11.971 4.353 -1.535 1.00 0.00 C ATOM 159 C ALA A 10 -11.731 2.977 -0.904 1.00 0.00 C ATOM 160 O ALA A 10 -10.581 2.597 -0.707 1.00 0.00 O ATOM 161 CB ALA A 10 -12.001 5.420 -0.456 1.00 0.00 C ATOM 0 H ALA A 10 -13.749 5.272 -2.127 1.00 0.00 H new ATOM 0 HA ALA A 10 -11.136 4.505 -2.219 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -11.099 5.348 0.152 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -12.048 6.405 -0.920 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -12.877 5.274 0.176 1.00 0.00 H new ATOM 167 N PHE A 11 -12.787 2.229 -0.586 1.00 0.00 N ATOM 168 CA PHE A 11 -12.610 0.927 0.064 1.00 0.00 C ATOM 169 C PHE A 11 -11.720 0.010 -0.774 1.00 0.00 C ATOM 170 O PHE A 11 -10.724 -0.532 -0.283 1.00 0.00 O ATOM 171 CB PHE A 11 -13.958 0.243 0.310 1.00 0.00 C ATOM 172 CG PHE A 11 -13.826 -1.139 0.896 1.00 0.00 C ATOM 173 CD1 PHE A 11 -13.282 -1.321 2.158 1.00 0.00 C ATOM 174 CD2 PHE A 11 -14.233 -2.255 0.181 1.00 0.00 C ATOM 175 CE1 PHE A 11 -13.150 -2.585 2.698 1.00 0.00 C ATOM 176 CE2 PHE A 11 -14.100 -3.523 0.716 1.00 0.00 C ATOM 177 CZ PHE A 11 -13.558 -3.688 1.976 1.00 0.00 C ATOM 0 H PHE A 11 -13.756 2.493 -0.763 1.00 0.00 H new ATOM 0 HA PHE A 11 -12.127 1.110 1.024 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -14.554 0.860 0.983 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -14.503 0.180 -0.632 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -12.957 -0.462 2.727 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -14.658 -2.133 -0.804 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -12.728 -2.710 3.684 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -14.420 -4.385 0.149 1.00 0.00 H new ATOM 0 HZ PHE A 11 -13.454 -4.678 2.395 1.00 0.00 H new ATOM 187 N MET A 12 -12.058 -0.127 -2.047 1.00 0.00 N ATOM 188 CA MET A 12 -11.272 -0.959 -2.948 1.00 0.00 C ATOM 189 C MET A 12 -9.914 -0.317 -3.180 1.00 0.00 C ATOM 190 O MET A 12 -8.891 -0.998 -3.285 1.00 0.00 O ATOM 191 CB MET A 12 -11.985 -1.160 -4.290 1.00 0.00 C ATOM 192 CG MET A 12 -13.247 -2.005 -4.208 1.00 0.00 C ATOM 193 SD MET A 12 -14.595 -1.178 -3.342 1.00 0.00 S ATOM 194 CE MET A 12 -15.855 -2.450 -3.403 1.00 0.00 C ATOM 0 H MET A 12 -12.865 0.323 -2.478 1.00 0.00 H new ATOM 0 HA MET A 12 -11.146 -1.937 -2.484 1.00 0.00 H new ATOM 0 HB2 MET A 12 -12.242 -0.184 -4.702 1.00 0.00 H new ATOM 0 HB3 MET A 12 -11.293 -1.629 -4.989 1.00 0.00 H new ATOM 0 HG2 MET A 12 -13.573 -2.260 -5.216 1.00 0.00 H new ATOM 0 HG3 MET A 12 -13.018 -2.942 -3.701 1.00 0.00 H new ATOM 0 HE1 MET A 12 -16.757 -2.092 -2.907 1.00 0.00 H new ATOM 0 HE2 MET A 12 -16.082 -2.687 -4.442 1.00 0.00 H new ATOM 0 HE3 MET A 12 -15.493 -3.345 -2.897 1.00 0.00 H new ATOM 204 N VAL A 13 -9.923 1.005 -3.230 1.00 0.00 N ATOM 205 CA VAL A 13 -8.719 1.791 -3.430 1.00 0.00 C ATOM 206 C VAL A 13 -7.669 1.453 -2.391 1.00 0.00 C ATOM 207 O VAL A 13 -6.561 1.053 -2.733 1.00 0.00 O ATOM 208 CB VAL A 13 -9.014 3.297 -3.336 1.00 0.00 C ATOM 209 CG1 VAL A 13 -7.731 4.084 -3.493 1.00 0.00 C ATOM 210 CG2 VAL A 13 -10.026 3.709 -4.389 1.00 0.00 C ATOM 0 H VAL A 13 -10.770 1.565 -3.132 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.349 1.549 -4.426 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.440 3.512 -2.356 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -7.948 5.150 -3.425 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.034 3.805 -2.703 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.286 3.865 -4.464 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -10.222 4.778 -4.307 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -9.630 3.488 -5.380 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -10.954 3.157 -4.237 1.00 0.00 H new ATOM 220 N TRP A 14 -8.042 1.584 -1.130 1.00 0.00 N ATOM 221 CA TRP A 14 -7.135 1.326 -0.030 1.00 0.00 C ATOM 222 C TRP A 14 -6.722 -0.138 -0.019 1.00 0.00 C ATOM 223 O TRP A 14 -5.635 -0.473 0.435 1.00 0.00 O ATOM 224 CB TRP A 14 -7.797 1.712 1.289 1.00 0.00 C ATOM 225 CG TRP A 14 -6.890 1.658 2.482 1.00 0.00 C ATOM 226 CD1 TRP A 14 -5.726 2.348 2.661 1.00 0.00 C ATOM 227 CD2 TRP A 14 -7.099 0.898 3.678 1.00 0.00 C ATOM 228 NE1 TRP A 14 -5.187 2.047 3.890 1.00 0.00 N ATOM 229 CE2 TRP A 14 -6.011 1.158 4.530 1.00 0.00 C ATOM 230 CE3 TRP A 14 -8.097 0.015 4.108 1.00 0.00 C ATOM 231 CZ2 TRP A 14 -5.893 0.571 5.784 1.00 0.00 C ATOM 232 CZ3 TRP A 14 -7.979 -0.565 5.357 1.00 0.00 C ATOM 233 CH2 TRP A 14 -6.882 -0.286 6.180 1.00 0.00 C ATOM 0 H TRP A 14 -8.978 1.871 -0.843 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.237 1.931 -0.158 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -8.196 2.722 1.198 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -8.644 1.049 1.463 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -5.293 3.029 1.944 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -4.316 2.424 4.264 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -8.943 -0.209 3.475 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -5.049 0.784 6.424 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -8.745 -1.244 5.703 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -6.815 -0.758 7.149 1.00 0.00 H new ATOM 244 N SER A 15 -7.584 -1.009 -0.537 1.00 0.00 N ATOM 245 CA SER A 15 -7.253 -2.421 -0.609 1.00 0.00 C ATOM 246 C SER A 15 -5.983 -2.608 -1.434 1.00 0.00 C ATOM 247 O SER A 15 -4.996 -3.188 -0.968 1.00 0.00 O ATOM 248 CB SER A 15 -8.413 -3.218 -1.213 1.00 0.00 C ATOM 249 OG SER A 15 -9.600 -3.053 -0.452 1.00 0.00 O ATOM 0 H SER A 15 -8.502 -0.763 -0.907 1.00 0.00 H new ATOM 0 HA SER A 15 -7.079 -2.796 0.399 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.587 -2.892 -2.238 1.00 0.00 H new ATOM 0 HB3 SER A 15 -8.149 -4.275 -1.255 1.00 0.00 H new ATOM 0 HG SER A 15 -9.897 -2.121 -0.507 1.00 0.00 H new ATOM 255 N ARG A 16 -5.991 -2.071 -2.648 1.00 0.00 N ATOM 256 CA ARG A 16 -4.841 -2.203 -3.534 1.00 0.00 C ATOM 257 C ARG A 16 -3.728 -1.217 -3.165 1.00 0.00 C ATOM 258 O ARG A 16 -2.541 -1.535 -3.279 1.00 0.00 O ATOM 259 CB ARG A 16 -5.249 -2.025 -5.000 1.00 0.00 C ATOM 260 CG ARG A 16 -5.880 -0.679 -5.323 1.00 0.00 C ATOM 261 CD ARG A 16 -6.090 -0.524 -6.820 1.00 0.00 C ATOM 262 NE ARG A 16 -4.824 -0.582 -7.556 1.00 0.00 N ATOM 263 CZ ARG A 16 -4.427 -1.635 -8.277 1.00 0.00 C ATOM 264 NH1 ARG A 16 -5.197 -2.712 -8.364 1.00 0.00 N ATOM 265 NH2 ARG A 16 -3.260 -1.611 -8.909 1.00 0.00 N ATOM 0 H ARG A 16 -6.773 -1.545 -3.039 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.451 -3.213 -3.406 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -4.368 -2.158 -5.627 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.952 -2.814 -5.266 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -6.835 -0.587 -4.806 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -5.241 0.124 -4.956 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -6.754 -1.311 -7.177 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -6.584 0.426 -7.021 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.209 0.230 -7.516 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.094 -2.738 -7.880 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -4.892 -3.514 -8.915 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -2.662 -0.787 -8.845 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -2.961 -2.417 -9.458 1.00 0.00 H new ATOM 279 N GLY A 17 -4.114 -0.032 -2.713 1.00 0.00 N ATOM 280 CA GLY A 17 -3.150 1.008 -2.409 1.00 0.00 C ATOM 281 C GLY A 17 -2.351 0.707 -1.161 1.00 0.00 C ATOM 282 O GLY A 17 -1.128 0.869 -1.146 1.00 0.00 O ATOM 0 H GLY A 17 -5.086 0.230 -2.550 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.470 1.127 -3.253 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.671 1.957 -2.283 1.00 0.00 H new ATOM 286 N GLN A 18 -3.031 0.272 -0.104 1.00 0.00 N ATOM 287 CA GLN A 18 -2.353 -0.112 1.123 1.00 0.00 C ATOM 288 C GLN A 18 -1.495 -1.336 0.865 1.00 0.00 C ATOM 289 O GLN A 18 -0.382 -1.431 1.369 1.00 0.00 O ATOM 290 CB GLN A 18 -3.347 -0.391 2.252 1.00 0.00 C ATOM 291 CG GLN A 18 -2.688 -0.629 3.602 1.00 0.00 C ATOM 292 CD GLN A 18 -1.800 0.525 4.026 1.00 0.00 C ATOM 293 OE1 GLN A 18 -2.046 1.681 3.670 1.00 0.00 O ATOM 294 NE2 GLN A 18 -0.755 0.219 4.780 1.00 0.00 N ATOM 0 H GLN A 18 -4.046 0.178 -0.075 1.00 0.00 H new ATOM 0 HA GLN A 18 -1.722 0.719 1.440 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.033 0.452 2.336 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.945 -1.264 1.990 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -3.459 -0.786 4.356 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.095 -1.542 3.557 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.588 -0.750 5.052 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.117 0.952 5.089 1.00 0.00 H new ATOM 303 N ARG A 19 -2.015 -2.259 0.059 1.00 0.00 N ATOM 304 CA ARG A 19 -1.254 -3.430 -0.356 1.00 0.00 C ATOM 305 C ARG A 19 0.088 -3.019 -0.951 1.00 0.00 C ATOM 306 O ARG A 19 1.129 -3.539 -0.568 1.00 0.00 O ATOM 307 CB ARG A 19 -2.038 -4.229 -1.398 1.00 0.00 C ATOM 308 CG ARG A 19 -1.328 -5.493 -1.866 1.00 0.00 C ATOM 309 CD ARG A 19 -1.834 -5.946 -3.228 1.00 0.00 C ATOM 310 NE ARG A 19 -3.284 -6.123 -3.244 1.00 0.00 N ATOM 311 CZ ARG A 19 -4.029 -6.096 -4.352 1.00 0.00 C ATOM 312 NH1 ARG A 19 -3.462 -5.899 -5.542 1.00 0.00 N ATOM 313 NH2 ARG A 19 -5.344 -6.263 -4.263 1.00 0.00 N ATOM 0 H ARG A 19 -2.961 -2.216 -0.319 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.081 -4.047 0.526 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.007 -4.502 -0.980 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.231 -3.592 -2.261 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -0.255 -5.310 -1.918 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -1.481 -6.289 -1.137 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.550 -5.212 -3.982 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.351 -6.885 -3.500 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.757 -6.277 -2.353 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.453 -5.768 -5.611 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -4.037 -5.880 -6.384 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.779 -6.411 -3.352 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.919 -6.243 -5.105 1.00 0.00 H new ATOM 327 N ARG A 20 0.053 -2.070 -1.876 1.00 0.00 N ATOM 328 CA ARG A 20 1.244 -1.689 -2.618 1.00 0.00 C ATOM 329 C ARG A 20 2.192 -0.802 -1.813 1.00 0.00 C ATOM 330 O ARG A 20 3.399 -1.024 -1.842 1.00 0.00 O ATOM 331 CB ARG A 20 0.863 -1.026 -3.940 1.00 0.00 C ATOM 332 CG ARG A 20 0.482 -2.036 -5.013 1.00 0.00 C ATOM 333 CD ARG A 20 1.662 -2.935 -5.359 1.00 0.00 C ATOM 334 NE ARG A 20 1.266 -4.110 -6.134 1.00 0.00 N ATOM 335 CZ ARG A 20 2.129 -4.945 -6.713 1.00 0.00 C ATOM 336 NH1 ARG A 20 3.432 -4.699 -6.680 1.00 0.00 N ATOM 337 NH2 ARG A 20 1.678 -6.019 -7.344 1.00 0.00 N ATOM 0 H ARG A 20 -0.787 -1.551 -2.130 1.00 0.00 H new ATOM 0 HA ARG A 20 1.791 -2.608 -2.828 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.028 -0.346 -3.774 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.699 -0.423 -4.294 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.353 -2.644 -4.665 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.145 -1.512 -5.907 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.397 -2.362 -5.925 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.149 -3.258 -4.439 1.00 0.00 H new ATOM 0 HE ARG A 20 0.270 -4.302 -6.238 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.782 -3.865 -6.209 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.084 -5.344 -7.126 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.676 -6.203 -7.385 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.333 -6.662 -7.789 1.00 0.00 H new ATOM 351 N LYS A 21 1.669 0.190 -1.090 1.00 0.00 N ATOM 352 CA LYS A 21 2.541 1.048 -0.286 1.00 0.00 C ATOM 353 C LYS A 21 3.226 0.222 0.809 1.00 0.00 C ATOM 354 O LYS A 21 4.385 0.454 1.149 1.00 0.00 O ATOM 355 CB LYS A 21 1.775 2.236 0.323 1.00 0.00 C ATOM 356 CG LYS A 21 0.775 1.864 1.407 1.00 0.00 C ATOM 357 CD LYS A 21 0.260 3.098 2.136 1.00 0.00 C ATOM 358 CE LYS A 21 -0.735 3.894 1.302 1.00 0.00 C ATOM 359 NZ LYS A 21 -2.029 3.179 1.145 1.00 0.00 N ATOM 0 H LYS A 21 0.675 0.415 -1.044 1.00 0.00 H new ATOM 0 HA LYS A 21 3.302 1.464 -0.946 1.00 0.00 H new ATOM 0 HB2 LYS A 21 2.496 2.939 0.740 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.247 2.757 -0.476 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.062 1.326 0.962 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.245 1.188 2.121 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -0.214 2.794 3.069 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.102 3.738 2.400 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.910 4.861 1.773 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.308 4.091 0.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -2.805 3.870 1.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.013 2.620 0.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.176 2.545 1.956 1.00 0.00 H new ATOM 373 N MET A 22 2.498 -0.757 1.336 1.00 0.00 N ATOM 374 CA MET A 22 3.021 -1.686 2.327 1.00 0.00 C ATOM 375 C MET A 22 3.967 -2.690 1.669 1.00 0.00 C ATOM 376 O MET A 22 4.927 -3.137 2.281 1.00 0.00 O ATOM 377 CB MET A 22 1.845 -2.385 3.007 1.00 0.00 C ATOM 378 CG MET A 22 2.208 -3.207 4.227 1.00 0.00 C ATOM 379 SD MET A 22 0.753 -3.678 5.185 1.00 0.00 S ATOM 380 CE MET A 22 -0.327 -4.276 3.887 1.00 0.00 C ATOM 0 H MET A 22 1.524 -0.928 1.085 1.00 0.00 H new ATOM 0 HA MET A 22 3.597 -1.148 3.080 1.00 0.00 H new ATOM 0 HB2 MET A 22 1.114 -1.632 3.299 1.00 0.00 H new ATOM 0 HB3 MET A 22 1.359 -3.036 2.280 1.00 0.00 H new ATOM 0 HG2 MET A 22 2.741 -4.104 3.913 1.00 0.00 H new ATOM 0 HG3 MET A 22 2.889 -2.636 4.859 1.00 0.00 H new ATOM 0 HE1 MET A 22 -1.202 -4.750 4.331 1.00 0.00 H new ATOM 0 HE2 MET A 22 -0.644 -3.440 3.264 1.00 0.00 H new ATOM 0 HE3 MET A 22 0.208 -5.002 3.275 1.00 0.00 H new ATOM 390 N ALA A 23 3.713 -3.015 0.404 1.00 0.00 N ATOM 391 CA ALA A 23 4.575 -3.933 -0.337 1.00 0.00 C ATOM 392 C ALA A 23 5.945 -3.309 -0.592 1.00 0.00 C ATOM 393 O ALA A 23 6.938 -4.014 -0.751 1.00 0.00 O ATOM 394 CB ALA A 23 3.929 -4.334 -1.656 1.00 0.00 C ATOM 0 H ALA A 23 2.920 -2.658 -0.129 1.00 0.00 H new ATOM 0 HA ALA A 23 4.710 -4.827 0.271 1.00 0.00 H new ATOM 0 HB1 ALA A 23 4.588 -5.018 -2.191 1.00 0.00 H new ATOM 0 HB2 ALA A 23 2.977 -4.827 -1.460 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.759 -3.445 -2.263 1.00 0.00 H new ATOM 400 N GLN A 24 5.993 -1.985 -0.631 1.00 0.00 N ATOM 401 CA GLN A 24 7.254 -1.276 -0.813 1.00 0.00 C ATOM 402 C GLN A 24 7.999 -1.182 0.511 1.00 0.00 C ATOM 403 O GLN A 24 9.212 -0.975 0.545 1.00 0.00 O ATOM 404 CB GLN A 24 7.019 0.122 -1.387 1.00 0.00 C ATOM 405 CG GLN A 24 6.320 0.116 -2.738 1.00 0.00 C ATOM 406 CD GLN A 24 6.912 -0.896 -3.702 1.00 0.00 C ATOM 407 OE1 GLN A 24 6.457 -2.037 -3.774 1.00 0.00 O ATOM 408 NE2 GLN A 24 7.938 -0.497 -4.435 1.00 0.00 N ATOM 0 H GLN A 24 5.177 -1.380 -0.539 1.00 0.00 H new ATOM 0 HA GLN A 24 7.861 -1.838 -1.523 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.422 0.700 -0.681 1.00 0.00 H new ATOM 0 HB3 GLN A 24 7.978 0.631 -1.486 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.262 -0.102 -2.594 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.383 1.111 -3.179 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.287 0.457 -4.347 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.380 -1.144 -5.088 1.00 0.00 H new ATOM 417 N GLU A 25 7.256 -1.335 1.596 1.00 0.00 N ATOM 418 CA GLU A 25 7.820 -1.293 2.937 1.00 0.00 C ATOM 419 C GLU A 25 8.280 -2.680 3.379 1.00 0.00 C ATOM 420 O GLU A 25 9.386 -2.852 3.893 1.00 0.00 O ATOM 421 CB GLU A 25 6.779 -0.747 3.920 1.00 0.00 C ATOM 422 CG GLU A 25 6.528 0.740 3.771 1.00 0.00 C ATOM 423 CD GLU A 25 5.534 1.265 4.783 1.00 0.00 C ATOM 424 OE1 GLU A 25 5.910 1.411 5.966 1.00 0.00 O ATOM 425 OE2 GLU A 25 4.378 1.542 4.404 1.00 0.00 O ATOM 0 H GLU A 25 6.248 -1.491 1.573 1.00 0.00 H new ATOM 0 HA GLU A 25 8.688 -0.634 2.926 1.00 0.00 H new ATOM 0 HB2 GLU A 25 5.840 -1.282 3.777 1.00 0.00 H new ATOM 0 HB3 GLU A 25 7.110 -0.951 4.938 1.00 0.00 H new ATOM 0 HG2 GLU A 25 7.470 1.277 3.880 1.00 0.00 H new ATOM 0 HG3 GLU A 25 6.160 0.944 2.766 1.00 0.00 H new ATOM 432 N ASN A 26 7.418 -3.662 3.164 1.00 0.00 N ATOM 433 CA ASN A 26 7.661 -5.042 3.581 1.00 0.00 C ATOM 434 C ASN A 26 6.911 -6.015 2.672 1.00 0.00 C ATOM 435 O ASN A 26 5.747 -6.332 2.902 1.00 0.00 O ATOM 436 CB ASN A 26 7.304 -5.270 5.067 1.00 0.00 C ATOM 437 CG ASN A 26 6.139 -4.427 5.571 1.00 0.00 C ATOM 438 OD1 ASN A 26 5.137 -4.215 4.739 1.00 0.00 O flip ATOM 439 ND2 ASN A 26 6.137 -3.990 6.721 1.00 0.00 N flip ATOM 0 H ASN A 26 6.524 -3.527 2.693 1.00 0.00 H new ATOM 0 HA ASN A 26 8.729 -5.234 3.483 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.064 -6.323 5.213 1.00 0.00 H new ATOM 0 HB3 ASN A 26 8.182 -5.055 5.676 1.00 0.00 H new ATOM 0 HD21 ASN A 26 6.929 -4.173 7.338 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.344 -3.445 7.058 1.00 0.00 H new ATOM 446 N PRO A 27 7.572 -6.448 1.587 1.00 0.00 N ATOM 447 CA PRO A 27 6.966 -7.267 0.525 1.00 0.00 C ATOM 448 C PRO A 27 6.736 -8.726 0.919 1.00 0.00 C ATOM 449 O PRO A 27 6.219 -9.510 0.124 1.00 0.00 O ATOM 450 CB PRO A 27 7.986 -7.195 -0.625 1.00 0.00 C ATOM 451 CG PRO A 27 9.044 -6.232 -0.190 1.00 0.00 C ATOM 452 CD PRO A 27 8.988 -6.185 1.307 1.00 0.00 C ATOM 0 HA PRO A 27 5.974 -6.890 0.276 1.00 0.00 H new ATOM 0 HB2 PRO A 27 8.414 -8.177 -0.827 1.00 0.00 H new ATOM 0 HB3 PRO A 27 7.510 -6.859 -1.546 1.00 0.00 H new ATOM 0 HG2 PRO A 27 10.027 -6.556 -0.531 1.00 0.00 H new ATOM 0 HG3 PRO A 27 8.868 -5.244 -0.616 1.00 0.00 H new ATOM 0 HD2 PRO A 27 9.636 -6.935 1.760 1.00 0.00 H new ATOM 0 HD3 PRO A 27 9.304 -5.216 1.693 1.00 0.00 H new ATOM 460 N LYS A 28 7.135 -9.101 2.125 1.00 0.00 N ATOM 461 CA LYS A 28 7.086 -10.502 2.528 1.00 0.00 C ATOM 462 C LYS A 28 5.678 -10.973 2.890 1.00 0.00 C ATOM 463 O LYS A 28 5.476 -12.152 3.187 1.00 0.00 O ATOM 464 CB LYS A 28 8.021 -10.761 3.704 1.00 0.00 C ATOM 465 CG LYS A 28 9.488 -10.590 3.360 1.00 0.00 C ATOM 466 CD LYS A 28 10.348 -11.579 4.128 1.00 0.00 C ATOM 467 CE LYS A 28 9.966 -13.015 3.799 1.00 0.00 C ATOM 468 NZ LYS A 28 10.282 -13.371 2.388 1.00 0.00 N ATOM 0 H LYS A 28 7.493 -8.464 2.837 1.00 0.00 H new ATOM 0 HA LYS A 28 7.412 -11.074 1.659 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.765 -10.082 4.517 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.858 -11.774 4.071 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.633 -10.732 2.289 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.803 -9.573 3.592 1.00 0.00 H new ATOM 0 HD2 LYS A 28 11.398 -11.415 3.887 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.236 -11.407 5.199 1.00 0.00 H new ATOM 0 HE2 LYS A 28 10.494 -13.693 4.470 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.900 -13.156 3.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 10.133 -14.390 2.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 9.660 -12.837 1.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.274 -13.135 2.184 1.00 0.00 H new ATOM 482 N MET A 29 4.711 -10.071 2.864 1.00 0.00 N ATOM 483 CA MET A 29 3.341 -10.422 3.221 1.00 0.00 C ATOM 484 C MET A 29 2.645 -11.133 2.063 1.00 0.00 C ATOM 485 O MET A 29 3.073 -11.029 0.913 1.00 0.00 O ATOM 486 CB MET A 29 2.558 -9.179 3.657 1.00 0.00 C ATOM 487 CG MET A 29 2.950 -8.672 5.041 1.00 0.00 C ATOM 488 SD MET A 29 4.676 -8.141 5.137 1.00 0.00 S ATOM 489 CE MET A 29 4.869 -7.904 6.899 1.00 0.00 C ATOM 0 H MET A 29 4.845 -9.095 2.601 1.00 0.00 H new ATOM 0 HA MET A 29 3.373 -11.111 4.065 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.717 -8.384 2.928 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.493 -9.409 3.650 1.00 0.00 H new ATOM 0 HG2 MET A 29 2.303 -7.838 5.313 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.777 -9.461 5.773 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.886 -7.575 7.113 1.00 0.00 H new ATOM 0 HE2 MET A 29 4.163 -7.148 7.244 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.675 -8.844 7.416 1.00 0.00 H new ATOM 499 N HIS A 30 1.579 -11.862 2.373 1.00 0.00 N ATOM 500 CA HIS A 30 0.913 -12.705 1.381 1.00 0.00 C ATOM 501 C HIS A 30 -0.305 -11.993 0.799 1.00 0.00 C ATOM 502 O HIS A 30 -0.216 -11.355 -0.249 1.00 0.00 O ATOM 503 CB HIS A 30 0.483 -14.042 2.002 1.00 0.00 C ATOM 504 CG HIS A 30 1.555 -14.728 2.794 1.00 0.00 C ATOM 505 ND1 HIS A 30 1.897 -14.351 4.073 1.00 0.00 N ATOM 506 CD2 HIS A 30 2.350 -15.778 2.490 1.00 0.00 C ATOM 507 CE1 HIS A 30 2.852 -15.139 4.522 1.00 0.00 C ATOM 508 NE2 HIS A 30 3.146 -16.015 3.582 1.00 0.00 N ATOM 0 H HIS A 30 1.156 -11.888 3.301 1.00 0.00 H new ATOM 0 HA HIS A 30 1.625 -12.902 0.579 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.376 -13.869 2.650 1.00 0.00 H new ATOM 0 HB3 HIS A 30 0.152 -14.709 1.206 1.00 0.00 H new ATOM 0 HD1 HIS A 30 1.476 -13.581 4.592 1.00 0.00 H new ATOM 0 HD2 HIS A 30 2.357 -16.328 1.561 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.316 -15.078 5.495 1.00 0.00 H new ATOM 517 N ASN A 31 -1.438 -12.091 1.498 1.00 0.00 N ATOM 518 CA ASN A 31 -2.690 -11.473 1.051 1.00 0.00 C ATOM 519 C ASN A 31 -3.816 -11.777 2.034 1.00 0.00 C ATOM 520 O ASN A 31 -4.724 -10.964 2.221 1.00 0.00 O ATOM 521 CB ASN A 31 -3.095 -11.936 -0.364 1.00 0.00 C ATOM 522 CG ASN A 31 -3.489 -13.402 -0.443 1.00 0.00 C ATOM 523 OD1 ASN A 31 -4.653 -13.756 -0.249 1.00 0.00 O ATOM 524 ND2 ASN A 31 -2.528 -14.262 -0.754 1.00 0.00 N ATOM 0 H ASN A 31 -1.515 -12.595 2.381 1.00 0.00 H new ATOM 0 HA ASN A 31 -2.519 -10.397 1.013 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -3.930 -11.326 -0.710 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -2.264 -11.756 -1.046 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -2.741 -15.256 -0.840 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -1.576 -13.929 -0.907 1.00 0.00 H new ATOM 531 N SER A 32 -3.749 -12.943 2.663 1.00 0.00 N ATOM 532 CA SER A 32 -4.732 -13.333 3.662 1.00 0.00 C ATOM 533 C SER A 32 -4.708 -12.360 4.830 1.00 0.00 C ATOM 534 O SER A 32 -5.745 -11.857 5.257 1.00 0.00 O ATOM 535 CB SER A 32 -4.432 -14.744 4.160 1.00 0.00 C ATOM 536 OG SER A 32 -4.302 -15.648 3.074 1.00 0.00 O ATOM 0 H SER A 32 -3.020 -13.637 2.497 1.00 0.00 H new ATOM 0 HA SER A 32 -5.722 -13.315 3.207 1.00 0.00 H new ATOM 0 HB2 SER A 32 -3.513 -14.739 4.746 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.231 -15.078 4.822 1.00 0.00 H new ATOM 0 HG SER A 32 -4.108 -16.545 3.417 1.00 0.00 H new ATOM 542 N GLU A 33 -3.506 -12.071 5.305 1.00 0.00 N ATOM 543 CA GLU A 33 -3.302 -11.180 6.435 1.00 0.00 C ATOM 544 C GLU A 33 -3.779 -9.789 6.071 1.00 0.00 C ATOM 545 O GLU A 33 -4.405 -9.096 6.873 1.00 0.00 O ATOM 546 CB GLU A 33 -1.820 -11.119 6.824 1.00 0.00 C ATOM 547 CG GLU A 33 -1.047 -12.404 6.559 1.00 0.00 C ATOM 548 CD GLU A 33 -0.519 -12.490 5.137 1.00 0.00 C ATOM 549 OE1 GLU A 33 -1.286 -12.873 4.229 1.00 0.00 O ATOM 550 OE2 GLU A 33 0.669 -12.177 4.920 1.00 0.00 O ATOM 0 H GLU A 33 -2.642 -12.449 4.916 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.870 -11.563 7.283 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.346 -10.305 6.276 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.745 -10.876 7.884 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -0.212 -12.471 7.257 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -1.694 -13.259 6.754 1.00 0.00 H new ATOM 557 N ILE A 34 -3.491 -9.407 4.834 1.00 0.00 N ATOM 558 CA ILE A 34 -3.902 -8.117 4.304 1.00 0.00 C ATOM 559 C ILE A 34 -5.420 -7.991 4.365 1.00 0.00 C ATOM 560 O ILE A 34 -5.957 -6.928 4.665 1.00 0.00 O ATOM 561 CB ILE A 34 -3.437 -7.938 2.839 1.00 0.00 C ATOM 562 CG1 ILE A 34 -1.972 -8.372 2.676 1.00 0.00 C ATOM 563 CG2 ILE A 34 -3.618 -6.492 2.388 1.00 0.00 C ATOM 564 CD1 ILE A 34 -1.006 -7.652 3.590 1.00 0.00 C ATOM 0 H ILE A 34 -2.968 -9.981 4.173 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.438 -7.342 4.914 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.056 -8.575 2.207 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.900 -9.444 2.861 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.669 -8.206 1.642 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.285 -6.389 1.355 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.671 -6.218 2.459 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.028 -5.835 3.027 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.005 -8.017 3.411 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.046 -6.581 3.390 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.280 -7.838 4.628 1.00 0.00 H new ATOM 576 N SER A 35 -6.099 -9.101 4.117 1.00 0.00 N ATOM 577 CA SER A 35 -7.551 -9.123 4.125 1.00 0.00 C ATOM 578 C SER A 35 -8.074 -8.989 5.553 1.00 0.00 C ATOM 579 O SER A 35 -9.100 -8.347 5.794 1.00 0.00 O ATOM 580 CB SER A 35 -8.056 -10.421 3.488 1.00 0.00 C ATOM 581 OG SER A 35 -7.509 -10.594 2.184 1.00 0.00 O ATOM 0 H SER A 35 -5.665 -10.000 3.907 1.00 0.00 H new ATOM 0 HA SER A 35 -7.922 -8.280 3.543 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.784 -11.269 4.116 1.00 0.00 H new ATOM 0 HB3 SER A 35 -9.144 -10.403 3.431 1.00 0.00 H new ATOM 0 HG SER A 35 -6.544 -10.749 2.252 1.00 0.00 H new ATOM 587 N LYS A 36 -7.342 -9.567 6.505 1.00 0.00 N ATOM 588 CA LYS A 36 -7.756 -9.541 7.903 1.00 0.00 C ATOM 589 C LYS A 36 -7.540 -8.151 8.484 1.00 0.00 C ATOM 590 O LYS A 36 -8.428 -7.592 9.129 1.00 0.00 O ATOM 591 CB LYS A 36 -6.967 -10.560 8.736 1.00 0.00 C ATOM 592 CG LYS A 36 -6.825 -11.932 8.098 1.00 0.00 C ATOM 593 CD LYS A 36 -8.167 -12.554 7.750 1.00 0.00 C ATOM 594 CE LYS A 36 -7.980 -13.934 7.145 1.00 0.00 C ATOM 595 NZ LYS A 36 -9.263 -14.529 6.690 1.00 0.00 N ATOM 0 H LYS A 36 -6.464 -10.056 6.333 1.00 0.00 H new ATOM 0 HA LYS A 36 -8.814 -9.801 7.941 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.972 -10.159 8.927 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -7.456 -10.674 9.704 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.222 -11.848 7.194 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -6.288 -12.592 8.779 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.783 -12.625 8.646 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -8.699 -11.913 7.047 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -7.293 -13.868 6.301 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -7.518 -14.592 7.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.085 -15.470 6.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -9.911 -14.617 7.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -9.693 -13.917 5.968 1.00 0.00 H new ATOM 609 N ARG A 37 -6.353 -7.603 8.245 1.00 0.00 N ATOM 610 CA ARG A 37 -5.989 -6.291 8.762 1.00 0.00 C ATOM 611 C ARG A 37 -6.909 -5.206 8.216 1.00 0.00 C ATOM 612 O ARG A 37 -7.524 -4.474 8.982 1.00 0.00 O ATOM 613 CB ARG A 37 -4.537 -5.959 8.412 1.00 0.00 C ATOM 614 CG ARG A 37 -3.518 -6.558 9.367 1.00 0.00 C ATOM 615 CD ARG A 37 -2.099 -6.292 8.893 1.00 0.00 C ATOM 616 NE ARG A 37 -1.109 -6.518 9.944 1.00 0.00 N ATOM 617 CZ ARG A 37 -0.100 -7.382 9.850 1.00 0.00 C ATOM 618 NH1 ARG A 37 -0.003 -8.188 8.800 1.00 0.00 N ATOM 619 NH2 ARG A 37 0.806 -7.451 10.813 1.00 0.00 N ATOM 0 H ARG A 37 -5.623 -8.052 7.692 1.00 0.00 H new ATOM 0 HA ARG A 37 -6.099 -6.323 9.846 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -4.327 -6.314 7.403 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -4.416 -4.876 8.400 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -3.657 -6.136 10.363 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -3.681 -7.633 9.450 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -1.876 -6.937 8.043 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -2.023 -5.263 8.541 1.00 0.00 H new ATOM 0 HE ARG A 37 -1.197 -5.979 10.805 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -0.703 -8.148 8.060 1.00 0.00 H new ATOM 0 HH12 ARG A 37 0.772 -8.848 8.733 1.00 0.00 H new ATOM 0 HH21 ARG A 37 0.732 -6.842 11.628 1.00 0.00 H new ATOM 0 HH22 ARG A 37 1.578 -8.113 10.740 1.00 0.00 H new ATOM 633 N LEU A 38 -7.024 -5.134 6.893 1.00 0.00 N ATOM 634 CA LEU A 38 -7.799 -4.075 6.248 1.00 0.00 C ATOM 635 C LEU A 38 -9.266 -4.122 6.670 1.00 0.00 C ATOM 636 O LEU A 38 -9.874 -3.084 6.933 1.00 0.00 O ATOM 637 CB LEU A 38 -7.671 -4.159 4.725 1.00 0.00 C ATOM 638 CG LEU A 38 -6.473 -3.406 4.123 1.00 0.00 C ATOM 639 CD1 LEU A 38 -5.156 -3.880 4.720 1.00 0.00 C ATOM 640 CD2 LEU A 38 -6.460 -3.566 2.612 1.00 0.00 C ATOM 0 H LEU A 38 -6.592 -5.794 6.247 1.00 0.00 H new ATOM 0 HA LEU A 38 -7.390 -3.119 6.576 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -7.599 -5.209 4.440 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -8.586 -3.769 4.278 1.00 0.00 H new ATOM 0 HG LEU A 38 -6.584 -2.350 4.368 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -4.332 -3.325 4.270 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -5.163 -3.711 5.797 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -5.028 -4.944 4.521 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -5.607 -3.029 2.197 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -6.381 -4.623 2.359 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -7.382 -3.161 2.195 1.00 0.00 H new ATOM 652 N GLY A 39 -9.820 -5.327 6.761 1.00 0.00 N ATOM 653 CA GLY A 39 -11.195 -5.479 7.199 1.00 0.00 C ATOM 654 C GLY A 39 -11.400 -4.989 8.622 1.00 0.00 C ATOM 655 O GLY A 39 -12.399 -4.336 8.927 1.00 0.00 O ATOM 0 H GLY A 39 -9.341 -6.200 6.539 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.852 -4.926 6.528 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -11.482 -6.528 7.133 1.00 0.00 H new ATOM 659 N ALA A 40 -10.444 -5.291 9.490 1.00 0.00 N ATOM 660 CA ALA A 40 -10.514 -4.870 10.882 1.00 0.00 C ATOM 661 C ALA A 40 -10.300 -3.368 11.013 1.00 0.00 C ATOM 662 O ALA A 40 -10.924 -2.715 11.848 1.00 0.00 O ATOM 663 CB ALA A 40 -9.493 -5.627 11.718 1.00 0.00 C ATOM 0 H ALA A 40 -9.609 -5.827 9.254 1.00 0.00 H new ATOM 0 HA ALA A 40 -11.512 -5.102 11.254 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -9.559 -5.300 12.756 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -9.697 -6.696 11.661 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -8.491 -5.427 11.337 1.00 0.00 H new ATOM 669 N GLU A 41 -9.433 -2.820 10.171 1.00 0.00 N ATOM 670 CA GLU A 41 -9.119 -1.395 10.226 1.00 0.00 C ATOM 671 C GLU A 41 -10.282 -0.561 9.702 1.00 0.00 C ATOM 672 O GLU A 41 -10.420 0.606 10.056 1.00 0.00 O ATOM 673 CB GLU A 41 -7.842 -1.083 9.444 1.00 0.00 C ATOM 674 CG GLU A 41 -6.617 -1.822 9.964 1.00 0.00 C ATOM 675 CD GLU A 41 -6.342 -1.552 11.429 1.00 0.00 C ATOM 676 OE1 GLU A 41 -7.006 -2.162 12.293 1.00 0.00 O ATOM 677 OE2 GLU A 41 -5.448 -0.736 11.729 1.00 0.00 O ATOM 0 H GLU A 41 -8.936 -3.336 9.445 1.00 0.00 H new ATOM 0 HA GLU A 41 -8.951 -1.132 11.270 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -7.995 -1.341 8.396 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -7.654 -0.010 9.484 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -6.756 -2.893 9.817 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -5.747 -1.530 9.377 1.00 0.00 H new ATOM 684 N TRP A 42 -11.105 -1.158 8.848 1.00 0.00 N ATOM 685 CA TRP A 42 -12.340 -0.519 8.411 1.00 0.00 C ATOM 686 C TRP A 42 -13.389 -0.600 9.518 1.00 0.00 C ATOM 687 O TRP A 42 -14.133 0.351 9.752 1.00 0.00 O ATOM 688 CB TRP A 42 -12.858 -1.170 7.126 1.00 0.00 C ATOM 689 CG TRP A 42 -14.067 -0.488 6.563 1.00 0.00 C ATOM 690 CD1 TRP A 42 -15.340 -0.603 7.017 1.00 0.00 C ATOM 691 CD2 TRP A 42 -14.117 0.405 5.446 1.00 0.00 C ATOM 692 NE1 TRP A 42 -16.189 0.157 6.253 1.00 0.00 N ATOM 693 CE2 TRP A 42 -15.461 0.789 5.281 1.00 0.00 C ATOM 694 CE3 TRP A 42 -13.158 0.917 4.571 1.00 0.00 C ATOM 695 CZ2 TRP A 42 -15.868 1.663 4.274 1.00 0.00 C ATOM 696 CZ3 TRP A 42 -13.562 1.784 3.575 1.00 0.00 C ATOM 697 CH2 TRP A 42 -14.904 2.149 3.431 1.00 0.00 C ATOM 0 H TRP A 42 -10.940 -2.081 8.446 1.00 0.00 H new ATOM 0 HA TRP A 42 -12.136 0.531 8.199 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -12.065 -1.164 6.378 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -13.099 -2.214 7.327 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -15.642 -1.207 7.860 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -17.197 0.238 6.387 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -12.119 0.640 4.671 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -16.904 1.946 4.163 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -12.827 2.188 2.894 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -15.186 2.827 2.639 1.00 0.00 H new ATOM 708 N LYS A 43 -13.433 -1.735 10.206 1.00 0.00 N ATOM 709 CA LYS A 43 -14.360 -1.912 11.317 1.00 0.00 C ATOM 710 C LYS A 43 -14.052 -0.910 12.428 1.00 0.00 C ATOM 711 O LYS A 43 -14.957 -0.355 13.055 1.00 0.00 O ATOM 712 CB LYS A 43 -14.289 -3.342 11.856 1.00 0.00 C ATOM 713 CG LYS A 43 -15.284 -3.611 12.973 1.00 0.00 C ATOM 714 CD LYS A 43 -15.452 -5.096 13.234 1.00 0.00 C ATOM 715 CE LYS A 43 -14.878 -5.501 14.585 1.00 0.00 C ATOM 716 NZ LYS A 43 -13.390 -5.478 14.601 1.00 0.00 N ATOM 0 H LYS A 43 -12.840 -2.543 10.015 1.00 0.00 H new ATOM 0 HA LYS A 43 -15.372 -1.732 10.954 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -14.472 -4.041 11.039 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -13.281 -3.536 12.222 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -14.948 -3.118 13.885 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -16.249 -3.177 12.712 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -16.510 -5.354 13.197 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -14.958 -5.662 12.445 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -15.257 -4.828 15.354 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -15.226 -6.502 14.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -13.049 -5.761 15.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -13.025 -6.140 13.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -13.055 -4.517 14.386 1.00 0.00 H new ATOM 730 N LEU A 44 -12.770 -0.673 12.651 1.00 0.00 N ATOM 731 CA LEU A 44 -12.323 0.273 13.660 1.00 0.00 C ATOM 732 C LEU A 44 -11.730 1.507 12.980 1.00 0.00 C ATOM 733 O LEU A 44 -10.717 2.047 13.421 1.00 0.00 O ATOM 734 CB LEU A 44 -11.279 -0.394 14.563 1.00 0.00 C ATOM 735 CG LEU A 44 -11.044 0.292 15.910 1.00 0.00 C ATOM 736 CD1 LEU A 44 -12.300 0.231 16.762 1.00 0.00 C ATOM 737 CD2 LEU A 44 -9.872 -0.349 16.640 1.00 0.00 C ATOM 0 H LEU A 44 -12.013 -1.128 12.141 1.00 0.00 H new ATOM 0 HA LEU A 44 -13.170 0.583 14.272 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -11.587 -1.423 14.747 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -10.332 -0.436 14.025 1.00 0.00 H new ATOM 0 HG LEU A 44 -10.802 1.339 15.726 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -12.116 0.723 17.717 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -13.116 0.736 16.244 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -12.571 -0.810 16.937 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -9.720 0.153 17.596 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -10.084 -1.404 16.813 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -8.971 -0.255 16.034 1.00 0.00 H new ATOM 749 N LEU A 45 -12.382 1.946 11.904 1.00 0.00 N ATOM 750 CA LEU A 45 -11.881 3.049 11.090 1.00 0.00 C ATOM 751 C LEU A 45 -11.761 4.335 11.898 1.00 0.00 C ATOM 752 O LEU A 45 -12.751 4.866 12.415 1.00 0.00 O ATOM 753 CB LEU A 45 -12.786 3.262 9.861 1.00 0.00 C ATOM 754 CG LEU A 45 -12.314 4.306 8.826 1.00 0.00 C ATOM 755 CD1 LEU A 45 -12.676 5.720 9.256 1.00 0.00 C ATOM 756 CD2 LEU A 45 -10.814 4.183 8.581 1.00 0.00 C ATOM 0 H LEU A 45 -13.263 1.551 11.576 1.00 0.00 H new ATOM 0 HA LEU A 45 -10.881 2.783 10.749 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -12.899 2.305 9.352 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -13.775 3.555 10.213 1.00 0.00 H new ATOM 0 HG LEU A 45 -12.834 4.102 7.890 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -12.329 6.429 8.504 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -13.758 5.803 9.361 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -12.201 5.943 10.211 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -10.503 4.928 7.849 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -10.278 4.347 9.516 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -10.588 3.186 8.203 1.00 0.00 H new ATOM 768 N SER A 46 -10.534 4.811 12.014 1.00 0.00 N ATOM 769 CA SER A 46 -10.269 6.122 12.564 1.00 0.00 C ATOM 770 C SER A 46 -10.234 7.149 11.430 1.00 0.00 C ATOM 771 O SER A 46 -9.717 6.864 10.348 1.00 0.00 O ATOM 772 CB SER A 46 -8.939 6.112 13.318 1.00 0.00 C ATOM 773 OG SER A 46 -8.901 5.068 14.278 1.00 0.00 O ATOM 0 H SER A 46 -9.698 4.300 11.730 1.00 0.00 H new ATOM 0 HA SER A 46 -11.060 6.392 13.264 1.00 0.00 H new ATOM 0 HB2 SER A 46 -8.118 5.990 12.611 1.00 0.00 H new ATOM 0 HB3 SER A 46 -8.792 7.071 13.814 1.00 0.00 H new ATOM 0 HG SER A 46 -8.039 5.084 14.744 1.00 0.00 H new ATOM 779 N GLU A 47 -10.767 8.340 11.675 1.00 0.00 N ATOM 780 CA GLU A 47 -10.887 9.359 10.630 1.00 0.00 C ATOM 781 C GLU A 47 -9.523 9.777 10.077 1.00 0.00 C ATOM 782 O GLU A 47 -9.426 10.252 8.941 1.00 0.00 O ATOM 783 CB GLU A 47 -11.644 10.576 11.161 1.00 0.00 C ATOM 784 CG GLU A 47 -11.011 11.205 12.390 1.00 0.00 C ATOM 785 CD GLU A 47 -11.827 12.353 12.935 1.00 0.00 C ATOM 786 OE1 GLU A 47 -12.804 12.097 13.665 1.00 0.00 O ATOM 787 OE2 GLU A 47 -11.499 13.520 12.631 1.00 0.00 O ATOM 0 H GLU A 47 -11.124 8.627 12.586 1.00 0.00 H new ATOM 0 HA GLU A 47 -11.450 8.919 9.807 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -11.706 11.326 10.372 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -12.665 10.280 11.401 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -10.894 10.446 13.164 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -10.012 11.560 12.139 1.00 0.00 H new ATOM 794 N THR A 48 -8.477 9.605 10.879 1.00 0.00 N ATOM 795 CA THR A 48 -7.120 9.888 10.430 1.00 0.00 C ATOM 796 C THR A 48 -6.716 8.930 9.302 1.00 0.00 C ATOM 797 O THR A 48 -5.947 9.295 8.411 1.00 0.00 O ATOM 798 CB THR A 48 -6.099 9.802 11.596 1.00 0.00 C ATOM 799 OG1 THR A 48 -4.798 10.223 11.159 1.00 0.00 O ATOM 800 CG2 THR A 48 -6.008 8.390 12.158 1.00 0.00 C ATOM 0 H THR A 48 -8.543 9.272 11.841 1.00 0.00 H new ATOM 0 HA THR A 48 -7.108 10.910 10.051 1.00 0.00 H new ATOM 0 HB THR A 48 -6.453 10.467 12.384 1.00 0.00 H new ATOM 0 HG1 THR A 48 -4.167 10.164 11.906 1.00 0.00 H new ATOM 0 HG21 THR A 48 -5.284 8.368 12.972 1.00 0.00 H new ATOM 0 HG22 THR A 48 -6.985 8.084 12.533 1.00 0.00 H new ATOM 0 HG23 THR A 48 -5.690 7.705 11.372 1.00 0.00 H new ATOM 808 N GLU A 49 -7.251 7.712 9.335 1.00 0.00 N ATOM 809 CA GLU A 49 -6.959 6.717 8.312 1.00 0.00 C ATOM 810 C GLU A 49 -7.935 6.850 7.144 1.00 0.00 C ATOM 811 O GLU A 49 -7.648 6.422 6.031 1.00 0.00 O ATOM 812 CB GLU A 49 -7.020 5.305 8.903 1.00 0.00 C ATOM 813 CG GLU A 49 -6.032 5.072 10.038 1.00 0.00 C ATOM 814 CD GLU A 49 -4.584 5.064 9.581 1.00 0.00 C ATOM 815 OE1 GLU A 49 -4.057 6.135 9.225 1.00 0.00 O ATOM 816 OE2 GLU A 49 -3.960 3.982 9.591 1.00 0.00 O ATOM 0 H GLU A 49 -7.891 7.392 10.062 1.00 0.00 H new ATOM 0 HA GLU A 49 -5.949 6.891 7.940 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -8.030 5.117 9.268 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.827 4.581 8.111 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -6.164 5.849 10.791 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -6.259 4.121 10.519 1.00 0.00 H new ATOM 823 N LYS A 50 -9.096 7.439 7.417 1.00 0.00 N ATOM 824 CA LYS A 50 -10.093 7.723 6.384 1.00 0.00 C ATOM 825 C LYS A 50 -9.516 8.633 5.291 1.00 0.00 C ATOM 826 O LYS A 50 -9.861 8.511 4.117 1.00 0.00 O ATOM 827 CB LYS A 50 -11.323 8.385 7.031 1.00 0.00 C ATOM 828 CG LYS A 50 -12.591 8.355 6.182 1.00 0.00 C ATOM 829 CD LYS A 50 -12.573 9.401 5.076 1.00 0.00 C ATOM 830 CE LYS A 50 -13.833 9.343 4.230 1.00 0.00 C ATOM 831 NZ LYS A 50 -15.048 9.698 5.008 1.00 0.00 N ATOM 0 H LYS A 50 -9.373 7.732 8.354 1.00 0.00 H new ATOM 0 HA LYS A 50 -10.386 6.784 5.915 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -11.527 7.889 7.980 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -11.081 9.423 7.259 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -12.706 7.365 5.740 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -13.458 8.521 6.822 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -12.474 10.394 5.515 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -11.701 9.245 4.441 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -13.733 10.024 3.385 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -13.947 8.340 3.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -15.854 9.811 4.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -15.256 8.942 5.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -14.886 10.590 5.517 1.00 0.00 H new ATOM 845 N ARG A 51 -8.639 9.543 5.692 1.00 0.00 N ATOM 846 CA ARG A 51 -8.094 10.552 4.781 1.00 0.00 C ATOM 847 C ARG A 51 -7.323 9.948 3.599 1.00 0.00 C ATOM 848 O ARG A 51 -7.672 10.225 2.449 1.00 0.00 O ATOM 849 CB ARG A 51 -7.215 11.543 5.562 1.00 0.00 C ATOM 850 CG ARG A 51 -6.577 12.622 4.702 1.00 0.00 C ATOM 851 CD ARG A 51 -7.626 13.492 4.028 1.00 0.00 C ATOM 852 NE ARG A 51 -7.022 14.534 3.201 1.00 0.00 N ATOM 853 CZ ARG A 51 -7.587 15.043 2.113 1.00 0.00 C ATOM 854 NH1 ARG A 51 -8.769 14.601 1.702 1.00 0.00 N ATOM 855 NH2 ARG A 51 -6.962 15.998 1.438 1.00 0.00 N ATOM 0 H ARG A 51 -8.285 9.607 6.647 1.00 0.00 H new ATOM 0 HA ARG A 51 -8.942 11.081 4.346 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -7.821 12.019 6.333 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -6.428 10.989 6.073 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -5.929 13.244 5.319 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -5.946 12.158 3.944 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -8.273 12.868 3.411 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.258 13.952 4.787 1.00 0.00 H new ATOM 0 HE ARG A 51 -6.108 14.893 3.477 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -9.248 13.866 2.223 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -9.198 14.996 0.865 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -6.054 16.336 1.756 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -7.389 16.394 0.601 1.00 0.00 H new ATOM 869 N PRO A 52 -6.271 9.130 3.836 1.00 0.00 N ATOM 870 CA PRO A 52 -5.473 8.573 2.741 1.00 0.00 C ATOM 871 C PRO A 52 -6.282 7.707 1.789 1.00 0.00 C ATOM 872 O PRO A 52 -5.855 7.467 0.666 1.00 0.00 O ATOM 873 CB PRO A 52 -4.383 7.753 3.441 1.00 0.00 C ATOM 874 CG PRO A 52 -4.889 7.524 4.822 1.00 0.00 C ATOM 875 CD PRO A 52 -5.757 8.705 5.151 1.00 0.00 C ATOM 0 HA PRO A 52 -5.073 9.366 2.109 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -4.208 6.809 2.925 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -3.434 8.290 3.454 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -5.457 6.595 4.880 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -4.064 7.438 5.530 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -6.566 8.432 5.829 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -5.188 9.499 5.636 1.00 0.00 H new ATOM 883 N PHE A 53 -7.470 7.294 2.220 1.00 0.00 N ATOM 884 CA PHE A 53 -8.385 6.563 1.360 1.00 0.00 C ATOM 885 C PHE A 53 -8.664 7.375 0.105 1.00 0.00 C ATOM 886 O PHE A 53 -8.653 6.862 -1.018 1.00 0.00 O ATOM 887 CB PHE A 53 -9.713 6.343 2.084 1.00 0.00 C ATOM 888 CG PHE A 53 -9.853 5.039 2.804 1.00 0.00 C ATOM 889 CD1 PHE A 53 -10.222 3.893 2.118 1.00 0.00 C ATOM 890 CD2 PHE A 53 -9.663 4.966 4.173 1.00 0.00 C ATOM 891 CE1 PHE A 53 -10.387 2.698 2.789 1.00 0.00 C ATOM 892 CE2 PHE A 53 -9.835 3.776 4.849 1.00 0.00 C ATOM 893 CZ PHE A 53 -10.196 2.640 4.157 1.00 0.00 C ATOM 0 H PHE A 53 -7.820 7.456 3.164 1.00 0.00 H new ATOM 0 HA PHE A 53 -7.932 5.606 1.102 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -9.851 7.150 2.803 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -10.520 6.423 1.356 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -10.382 3.935 1.051 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -9.376 5.852 4.719 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -10.666 1.808 2.245 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -9.687 3.735 5.918 1.00 0.00 H new ATOM 0 HZ PHE A 53 -10.329 1.706 4.683 1.00 0.00 H new ATOM 903 N ILE A 54 -8.865 8.666 0.307 1.00 0.00 N ATOM 904 CA ILE A 54 -9.325 9.519 -0.767 1.00 0.00 C ATOM 905 C ILE A 54 -8.150 9.920 -1.650 1.00 0.00 C ATOM 906 O ILE A 54 -8.287 10.094 -2.863 1.00 0.00 O ATOM 907 CB ILE A 54 -10.022 10.789 -0.227 1.00 0.00 C ATOM 908 CG1 ILE A 54 -11.122 10.418 0.776 1.00 0.00 C ATOM 909 CG2 ILE A 54 -10.602 11.614 -1.370 1.00 0.00 C ATOM 910 CD1 ILE A 54 -12.214 9.540 0.198 1.00 0.00 C ATOM 0 H ILE A 54 -8.718 9.140 1.198 1.00 0.00 H new ATOM 0 HA ILE A 54 -10.053 8.955 -1.351 1.00 0.00 H new ATOM 0 HB ILE A 54 -9.274 11.392 0.288 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -10.668 9.905 1.624 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -11.572 11.333 1.161 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -11.088 12.503 -0.967 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -9.801 11.913 -2.046 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -11.333 11.017 -1.915 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -12.953 9.323 0.970 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -12.697 10.058 -0.631 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -11.779 8.607 -0.161 1.00 0.00 H new ATOM 922 N ASP A 55 -6.984 10.044 -1.032 1.00 0.00 N ATOM 923 CA ASP A 55 -5.809 10.545 -1.724 1.00 0.00 C ATOM 924 C ASP A 55 -5.276 9.537 -2.736 1.00 0.00 C ATOM 925 O ASP A 55 -4.949 9.911 -3.867 1.00 0.00 O ATOM 926 CB ASP A 55 -4.724 10.948 -0.727 1.00 0.00 C ATOM 927 CG ASP A 55 -4.419 12.434 -0.807 1.00 0.00 C ATOM 928 OD1 ASP A 55 -5.356 13.247 -0.660 1.00 0.00 O ATOM 929 OD2 ASP A 55 -3.245 12.796 -1.029 1.00 0.00 O ATOM 0 H ASP A 55 -6.828 9.804 -0.053 1.00 0.00 H new ATOM 0 HA ASP A 55 -6.109 11.433 -2.280 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -5.045 10.695 0.284 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -3.816 10.378 -0.925 1.00 0.00 H new ATOM 934 N GLU A 56 -5.206 8.266 -2.352 1.00 0.00 N ATOM 935 CA GLU A 56 -4.771 7.231 -3.280 1.00 0.00 C ATOM 936 C GLU A 56 -5.849 6.952 -4.332 1.00 0.00 C ATOM 937 O GLU A 56 -5.531 6.609 -5.474 1.00 0.00 O ATOM 938 CB GLU A 56 -4.305 5.956 -2.554 1.00 0.00 C ATOM 939 CG GLU A 56 -5.192 5.486 -1.413 1.00 0.00 C ATOM 940 CD GLU A 56 -4.474 4.494 -0.513 1.00 0.00 C ATOM 941 OE1 GLU A 56 -4.542 3.276 -0.773 1.00 0.00 O ATOM 942 OE2 GLU A 56 -3.810 4.936 0.450 1.00 0.00 O ATOM 0 H GLU A 56 -5.442 7.932 -1.417 1.00 0.00 H new ATOM 0 HA GLU A 56 -3.895 7.606 -3.808 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -4.228 5.151 -3.285 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -3.302 6.129 -2.163 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -5.513 6.345 -0.824 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -6.092 5.024 -1.819 1.00 0.00 H new ATOM 949 N ALA A 57 -7.121 7.120 -3.955 1.00 0.00 N ATOM 950 CA ALA A 57 -8.223 7.050 -4.924 1.00 0.00 C ATOM 951 C ALA A 57 -7.999 8.048 -6.060 1.00 0.00 C ATOM 952 O ALA A 57 -8.163 7.726 -7.239 1.00 0.00 O ATOM 953 CB ALA A 57 -9.552 7.330 -4.234 1.00 0.00 C ATOM 0 H ALA A 57 -7.413 7.304 -2.995 1.00 0.00 H new ATOM 0 HA ALA A 57 -8.251 6.045 -5.344 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -10.360 7.275 -4.964 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -9.719 6.590 -3.452 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -9.530 8.326 -3.792 1.00 0.00 H new ATOM 959 N LYS A 58 -7.604 9.261 -5.693 1.00 0.00 N ATOM 960 CA LYS A 58 -7.325 10.308 -6.669 1.00 0.00 C ATOM 961 C LYS A 58 -6.124 9.945 -7.545 1.00 0.00 C ATOM 962 O LYS A 58 -6.083 10.297 -8.725 1.00 0.00 O ATOM 963 CB LYS A 58 -7.107 11.655 -5.969 1.00 0.00 C ATOM 964 CG LYS A 58 -8.382 12.234 -5.370 1.00 0.00 C ATOM 965 CD LYS A 58 -8.108 13.486 -4.542 1.00 0.00 C ATOM 966 CE LYS A 58 -7.270 13.164 -3.317 1.00 0.00 C ATOM 967 NZ LYS A 58 -7.078 14.341 -2.430 1.00 0.00 N ATOM 0 H LYS A 58 -7.469 9.545 -4.723 1.00 0.00 H new ATOM 0 HA LYS A 58 -8.193 10.399 -7.322 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -6.366 11.531 -5.179 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -6.694 12.366 -6.684 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -9.082 12.475 -6.170 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -8.862 11.482 -4.743 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -7.591 14.224 -5.155 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -9.052 13.934 -4.232 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -7.750 12.364 -2.754 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -6.297 12.791 -3.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -6.254 14.182 -1.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -6.919 15.190 -3.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -7.926 14.476 -1.843 1.00 0.00 H new ATOM 981 N ARG A 59 -5.152 9.244 -6.966 1.00 0.00 N ATOM 982 CA ARG A 59 -3.974 8.798 -7.713 1.00 0.00 C ATOM 983 C ARG A 59 -4.355 7.933 -8.908 1.00 0.00 C ATOM 984 O ARG A 59 -3.950 8.217 -10.034 1.00 0.00 O ATOM 985 CB ARG A 59 -3.019 8.017 -6.808 1.00 0.00 C ATOM 986 CG ARG A 59 -1.839 8.827 -6.298 1.00 0.00 C ATOM 987 CD ARG A 59 -2.282 10.036 -5.495 1.00 0.00 C ATOM 988 NE ARG A 59 -1.159 10.687 -4.824 1.00 0.00 N ATOM 989 CZ ARG A 59 -1.294 11.490 -3.770 1.00 0.00 C ATOM 990 NH1 ARG A 59 -2.502 11.751 -3.290 1.00 0.00 N ATOM 991 NH2 ARG A 59 -0.221 12.022 -3.195 1.00 0.00 N ATOM 0 H ARG A 59 -5.155 8.972 -5.983 1.00 0.00 H new ATOM 0 HA ARG A 59 -3.475 9.695 -8.081 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -3.578 7.634 -5.954 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -2.642 7.153 -7.356 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -1.205 8.193 -5.678 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -1.233 9.155 -7.142 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -2.773 10.750 -6.156 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -3.019 9.729 -4.753 1.00 0.00 H new ATOM 0 HE ARG A 59 -0.219 10.517 -5.183 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -3.325 11.337 -3.728 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -2.608 12.366 -2.483 1.00 0.00 H new ATOM 0 HH21 ARG A 59 0.709 11.816 -3.561 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -0.327 12.637 -2.388 1.00 0.00 H new ATOM 1005 N LEU A 60 -5.139 6.885 -8.672 1.00 0.00 N ATOM 1006 CA LEU A 60 -5.494 5.964 -9.747 1.00 0.00 C ATOM 1007 C LEU A 60 -6.401 6.636 -10.776 1.00 0.00 C ATOM 1008 O LEU A 60 -6.379 6.287 -11.958 1.00 0.00 O ATOM 1009 CB LEU A 60 -6.110 4.668 -9.191 1.00 0.00 C ATOM 1010 CG LEU A 60 -7.275 4.823 -8.206 1.00 0.00 C ATOM 1011 CD1 LEU A 60 -8.589 5.048 -8.934 1.00 0.00 C ATOM 1012 CD2 LEU A 60 -7.368 3.598 -7.313 1.00 0.00 C ATOM 0 H LEU A 60 -5.535 6.654 -7.761 1.00 0.00 H new ATOM 0 HA LEU A 60 -4.577 5.684 -10.265 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -6.455 4.067 -10.033 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -5.321 4.101 -8.697 1.00 0.00 H new ATOM 0 HG LEU A 60 -7.082 5.701 -7.589 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -9.394 5.154 -8.207 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -8.521 5.955 -9.535 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -8.796 4.197 -9.583 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -8.198 3.717 -6.617 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -7.533 2.712 -7.926 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -6.439 3.484 -6.754 1.00 0.00 H new ATOM 1024 N ARG A 61 -7.182 7.618 -10.333 1.00 0.00 N ATOM 1025 CA ARG A 61 -7.989 8.405 -11.253 1.00 0.00 C ATOM 1026 C ARG A 61 -7.079 9.221 -12.168 1.00 0.00 C ATOM 1027 O ARG A 61 -7.296 9.293 -13.377 1.00 0.00 O ATOM 1028 CB ARG A 61 -8.948 9.322 -10.490 1.00 0.00 C ATOM 1029 CG ARG A 61 -9.852 10.144 -11.397 1.00 0.00 C ATOM 1030 CD ARG A 61 -10.858 10.967 -10.606 1.00 0.00 C ATOM 1031 NE ARG A 61 -10.214 11.951 -9.735 1.00 0.00 N ATOM 1032 CZ ARG A 61 -10.869 12.733 -8.879 1.00 0.00 C ATOM 1033 NH1 ARG A 61 -12.193 12.654 -8.773 1.00 0.00 N ATOM 1034 NH2 ARG A 61 -10.195 13.598 -8.131 1.00 0.00 N ATOM 0 H ARG A 61 -7.271 7.884 -9.352 1.00 0.00 H new ATOM 0 HA ARG A 61 -8.588 7.727 -11.861 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -9.566 8.717 -9.826 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -8.369 9.997 -9.860 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -9.243 10.808 -12.010 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -10.383 9.479 -12.078 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -11.526 11.480 -11.297 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -11.474 10.300 -10.003 1.00 0.00 H new ATOM 0 HE ARG A 61 -9.200 12.044 -9.787 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -12.712 11.992 -9.349 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -12.689 13.256 -8.115 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -9.180 13.661 -8.214 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -10.692 14.199 -7.474 1.00 0.00 H new ATOM 1048 N ALA A 62 -6.042 9.806 -11.580 1.00 0.00 N ATOM 1049 CA ALA A 62 -5.067 10.584 -12.334 1.00 0.00 C ATOM 1050 C ALA A 62 -4.314 9.697 -13.316 1.00 0.00 C ATOM 1051 O ALA A 62 -4.022 10.105 -14.440 1.00 0.00 O ATOM 1052 CB ALA A 62 -4.095 11.279 -11.392 1.00 0.00 C ATOM 0 H ALA A 62 -5.855 9.756 -10.579 1.00 0.00 H new ATOM 0 HA ALA A 62 -5.603 11.345 -12.901 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -3.375 11.855 -11.973 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -4.645 11.948 -10.730 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -3.568 10.533 -10.797 1.00 0.00 H new ATOM 1058 N LEU A 63 -4.013 8.478 -12.886 1.00 0.00 N ATOM 1059 CA LEU A 63 -3.346 7.501 -13.736 1.00 0.00 C ATOM 1060 C LEU A 63 -4.148 7.224 -14.992 1.00 0.00 C ATOM 1061 O LEU A 63 -3.582 7.061 -16.072 1.00 0.00 O ATOM 1062 CB LEU A 63 -3.095 6.199 -12.973 1.00 0.00 C ATOM 1063 CG LEU A 63 -2.175 6.322 -11.756 1.00 0.00 C ATOM 1064 CD1 LEU A 63 -2.038 4.979 -11.055 1.00 0.00 C ATOM 1065 CD2 LEU A 63 -0.810 6.855 -12.169 1.00 0.00 C ATOM 0 H LEU A 63 -4.222 8.141 -11.946 1.00 0.00 H new ATOM 0 HA LEU A 63 -2.386 7.925 -14.032 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -4.054 5.799 -12.644 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -2.665 5.471 -13.661 1.00 0.00 H new ATOM 0 HG LEU A 63 -2.620 7.030 -11.057 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -1.381 5.084 -10.192 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -3.020 4.639 -10.724 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -1.616 4.249 -11.746 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -0.170 6.936 -11.290 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -0.355 6.173 -12.888 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -0.926 7.838 -12.625 1.00 0.00 H new ATOM 1077 N HIS A 64 -5.461 7.191 -14.864 1.00 0.00 N ATOM 1078 CA HIS A 64 -6.306 6.956 -16.018 1.00 0.00 C ATOM 1079 C HIS A 64 -6.475 8.233 -16.838 1.00 0.00 C ATOM 1080 O HIS A 64 -6.746 8.180 -18.036 1.00 0.00 O ATOM 1081 CB HIS A 64 -7.666 6.388 -15.590 1.00 0.00 C ATOM 1082 CG HIS A 64 -8.627 6.139 -16.721 1.00 0.00 C ATOM 1083 ND1 HIS A 64 -8.273 5.528 -17.910 1.00 0.00 N ATOM 1084 CD2 HIS A 64 -9.946 6.419 -16.829 1.00 0.00 C ATOM 1085 CE1 HIS A 64 -9.333 5.452 -18.693 1.00 0.00 C ATOM 1086 NE2 HIS A 64 -10.359 5.981 -18.060 1.00 0.00 N ATOM 0 H HIS A 64 -5.960 7.322 -13.984 1.00 0.00 H new ATOM 0 HA HIS A 64 -5.818 6.216 -16.652 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -7.502 5.451 -15.058 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -8.127 7.079 -14.885 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -10.561 6.899 -16.082 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -9.355 5.027 -19.686 1.00 0.00 H new ATOM 0 HE2 HIS A 64 -11.308 6.053 -18.427 1.00 0.00 H new