USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 491 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 49 LYS NZ :NH3+ -150:sc= -3.07 (180deg=-3.79!) USER MOD Set 1.2: A 52 GLN : amide:sc= -9.17! C(o=-12!,f=-16!) USER MOD Single : A 10 HIS : no HE2:sc= -0.876 K(o=-0.88,f=-1.7!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.123) USER MOD Single : A 24 SER OG : rot 180:sc=-0.00672 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 124:sc= -0.454 USER MOD Single : A 31 GLN : amide:sc= -1.93 K(o=-1.9,f=-0.11) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.339 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -3.21! K(o=-3.2!,f=-0.93) USER MOD Single : A 46 HIS : no HD1:sc= -1.08 K(o=-1.1,f=-0.35) USER MOD Single : A 56 ASN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0.0961 USER MOD Single : A 61 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0239) USER MOD ----------------------------------------------------------------- ATOM 110 N ASP A 8 10.474 3.681 -0.523 1.00 0.00 N ATOM 111 CA ASP A 8 9.762 2.935 -1.594 1.00 0.00 C ATOM 112 C ASP A 8 8.905 3.869 -2.453 1.00 0.00 C ATOM 113 O ASP A 8 9.269 4.991 -2.743 1.00 0.00 O ATOM 114 CB ASP A 8 8.854 1.903 -0.927 1.00 0.00 C ATOM 115 CG ASP A 8 9.644 1.173 0.162 1.00 0.00 C ATOM 116 OD1 ASP A 8 10.749 0.745 -0.124 1.00 0.00 O ATOM 117 OD2 ASP A 8 9.133 1.062 1.263 1.00 0.00 O ATOM 0 HA ASP A 8 10.497 2.460 -2.243 1.00 0.00 H new ATOM 0 HB2 ASP A 8 7.982 2.393 -0.495 1.00 0.00 H new ATOM 0 HB3 ASP A 8 8.486 1.191 -1.666 1.00 0.00 H new ATOM 122 N TRP A 9 7.756 3.391 -2.842 1.00 0.00 N ATOM 123 CA TRP A 9 6.826 4.188 -3.685 1.00 0.00 C ATOM 124 C TRP A 9 6.334 5.396 -2.884 1.00 0.00 C ATOM 125 O TRP A 9 5.661 5.251 -1.885 1.00 0.00 O ATOM 126 CB TRP A 9 5.621 3.301 -4.047 1.00 0.00 C ATOM 127 CG TRP A 9 6.038 2.199 -4.982 1.00 0.00 C ATOM 128 CD1 TRP A 9 7.086 1.349 -4.798 1.00 0.00 C ATOM 129 CD2 TRP A 9 5.385 1.766 -6.213 1.00 0.00 C ATOM 130 NE1 TRP A 9 7.151 0.474 -5.867 1.00 0.00 N ATOM 131 CE2 TRP A 9 6.121 0.680 -6.761 1.00 0.00 C ATOM 132 CE3 TRP A 9 4.245 2.220 -6.914 1.00 0.00 C ATOM 133 CZ2 TRP A 9 5.736 0.063 -7.960 1.00 0.00 C ATOM 134 CZ3 TRP A 9 3.852 1.601 -8.120 1.00 0.00 C ATOM 135 CH2 TRP A 9 4.599 0.524 -8.642 1.00 0.00 C ATOM 0 H TRP A 9 7.416 2.459 -2.604 1.00 0.00 H new ATOM 0 HA TRP A 9 7.332 4.529 -4.588 1.00 0.00 H new ATOM 0 HB2 TRP A 9 5.192 2.874 -3.141 1.00 0.00 H new ATOM 0 HB3 TRP A 9 4.844 3.906 -4.513 1.00 0.00 H new ATOM 0 HD1 TRP A 9 7.758 1.357 -3.953 1.00 0.00 H new ATOM 0 HE1 TRP A 9 7.873 -0.237 -5.981 1.00 0.00 H new ATOM 0 HE3 TRP A 9 3.670 3.047 -6.524 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 6.310 -0.761 -8.356 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 2.976 1.953 -8.645 1.00 0.00 H new ATOM 0 HH2 TRP A 9 4.296 0.054 -9.566 1.00 0.00 H new ATOM 146 N HIS A 10 6.650 6.587 -3.328 1.00 0.00 N ATOM 147 CA HIS A 10 6.189 7.812 -2.607 1.00 0.00 C ATOM 148 C HIS A 10 4.718 7.641 -2.217 1.00 0.00 C ATOM 149 O HIS A 10 3.981 6.918 -2.857 1.00 0.00 O ATOM 150 CB HIS A 10 6.347 9.025 -3.535 1.00 0.00 C ATOM 151 CG HIS A 10 6.314 10.297 -2.731 1.00 0.00 C ATOM 152 ND1 HIS A 10 7.434 10.785 -2.077 1.00 0.00 N ATOM 153 CD2 HIS A 10 5.309 11.194 -2.476 1.00 0.00 C ATOM 154 CE1 HIS A 10 7.080 11.930 -1.467 1.00 0.00 C ATOM 155 NE2 HIS A 10 5.794 12.226 -1.676 1.00 0.00 N ATOM 0 H HIS A 10 7.210 6.764 -4.162 1.00 0.00 H new ATOM 0 HA HIS A 10 6.783 7.965 -1.706 1.00 0.00 H new ATOM 0 HB2 HIS A 10 7.288 8.955 -4.081 1.00 0.00 H new ATOM 0 HB3 HIS A 10 5.548 9.033 -4.276 1.00 0.00 H new ATOM 0 HD1 HIS A 10 8.358 10.354 -2.061 1.00 0.00 H new ATOM 0 HD2 HIS A 10 4.295 11.113 -2.840 1.00 0.00 H new ATOM 0 HE1 HIS A 10 7.753 12.537 -0.880 1.00 0.00 H new ATOM 163 N ARG A 11 4.287 8.279 -1.163 1.00 0.00 N ATOM 164 CA ARG A 11 2.866 8.131 -0.731 1.00 0.00 C ATOM 165 C ARG A 11 1.927 8.244 -1.937 1.00 0.00 C ATOM 166 O ARG A 11 0.998 7.484 -2.068 1.00 0.00 O ATOM 167 CB ARG A 11 2.521 9.212 0.300 1.00 0.00 C ATOM 168 CG ARG A 11 3.070 10.563 -0.160 1.00 0.00 C ATOM 169 CD ARG A 11 2.709 11.638 0.868 1.00 0.00 C ATOM 170 NE ARG A 11 3.361 12.924 0.488 1.00 0.00 N ATOM 171 CZ ARG A 11 2.986 14.038 1.055 1.00 0.00 C ATOM 172 NH1 ARG A 11 2.054 14.027 1.967 1.00 0.00 N ATOM 173 NH2 ARG A 11 3.549 15.165 0.712 1.00 0.00 N ATOM 0 H ARG A 11 4.856 8.896 -0.583 1.00 0.00 H new ATOM 0 HA ARG A 11 2.738 7.148 -0.279 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.440 9.273 0.428 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.943 8.949 1.270 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.152 10.507 -0.278 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.656 10.823 -1.134 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.627 11.765 0.913 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.036 11.331 1.862 1.00 0.00 H new ATOM 0 HE ARG A 11 4.100 12.933 -0.215 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.617 13.146 2.239 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.763 14.899 2.409 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.281 15.174 0.002 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.257 16.036 1.154 1.00 0.00 H new ATOM 187 N ALA A 12 2.152 9.180 -2.817 1.00 0.00 N ATOM 188 CA ALA A 12 1.248 9.313 -4.002 1.00 0.00 C ATOM 189 C ALA A 12 1.660 8.324 -5.094 1.00 0.00 C ATOM 190 O ALA A 12 0.898 8.039 -5.993 1.00 0.00 O ATOM 191 CB ALA A 12 1.295 10.736 -4.546 1.00 0.00 C ATOM 0 H ALA A 12 2.915 9.855 -2.771 1.00 0.00 H new ATOM 0 HA ALA A 12 0.229 9.089 -3.688 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.633 10.818 -5.408 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.972 11.432 -3.772 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.314 10.977 -4.848 1.00 0.00 H new ATOM 197 N ASP A 13 2.839 7.770 -5.027 1.00 0.00 N ATOM 198 CA ASP A 13 3.224 6.780 -6.070 1.00 0.00 C ATOM 199 C ASP A 13 2.348 5.558 -5.848 1.00 0.00 C ATOM 200 O ASP A 13 2.086 4.779 -6.745 1.00 0.00 O ATOM 201 CB ASP A 13 4.697 6.402 -5.931 1.00 0.00 C ATOM 202 CG ASP A 13 5.574 7.549 -6.440 1.00 0.00 C ATOM 203 OD1 ASP A 13 5.056 8.398 -7.146 1.00 0.00 O ATOM 204 OD2 ASP A 13 6.750 7.558 -6.116 1.00 0.00 O ATOM 0 H ASP A 13 3.540 7.955 -4.310 1.00 0.00 H new ATOM 0 HA ASP A 13 3.086 7.192 -7.070 1.00 0.00 H new ATOM 0 HB2 ASP A 13 4.931 6.188 -4.888 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.904 5.494 -6.497 1.00 0.00 H new ATOM 209 N VAL A 14 1.866 5.416 -4.646 1.00 0.00 N ATOM 210 CA VAL A 14 0.966 4.280 -4.315 1.00 0.00 C ATOM 211 C VAL A 14 -0.444 4.627 -4.809 1.00 0.00 C ATOM 212 O VAL A 14 -1.036 3.903 -5.584 1.00 0.00 O ATOM 213 CB VAL A 14 0.945 4.079 -2.795 1.00 0.00 C ATOM 214 CG1 VAL A 14 -0.057 2.978 -2.435 1.00 0.00 C ATOM 215 CG2 VAL A 14 2.343 3.672 -2.319 1.00 0.00 C ATOM 0 H VAL A 14 2.061 6.048 -3.869 1.00 0.00 H new ATOM 0 HA VAL A 14 1.315 3.364 -4.791 1.00 0.00 H new ATOM 0 HB VAL A 14 0.649 5.009 -2.310 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.070 2.837 -1.354 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.052 3.266 -2.775 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.237 2.046 -2.919 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.332 3.528 -1.239 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.637 2.742 -2.806 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.056 4.456 -2.573 1.00 0.00 H new ATOM 225 N ILE A 15 -0.968 5.746 -4.381 1.00 0.00 N ATOM 226 CA ILE A 15 -2.330 6.167 -4.828 1.00 0.00 C ATOM 227 C ILE A 15 -2.302 6.386 -6.346 1.00 0.00 C ATOM 228 O ILE A 15 -3.081 5.825 -7.080 1.00 0.00 O ATOM 229 CB ILE A 15 -2.728 7.500 -4.154 1.00 0.00 C ATOM 230 CG1 ILE A 15 -3.033 7.312 -2.650 1.00 0.00 C ATOM 231 CG2 ILE A 15 -3.987 8.061 -4.839 1.00 0.00 C ATOM 232 CD1 ILE A 15 -2.052 6.345 -1.987 1.00 0.00 C ATOM 0 H ILE A 15 -0.509 6.390 -3.737 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.049 5.394 -4.556 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.888 8.187 -4.256 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.987 8.278 -2.147 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -4.050 6.938 -2.530 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.270 9.001 -4.366 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.780 8.234 -5.895 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -4.804 7.345 -4.742 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -2.301 6.241 -0.931 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.116 5.371 -2.473 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.038 6.732 -2.084 1.00 0.00 H new ATOM 244 N ALA A 16 -1.422 7.229 -6.806 1.00 0.00 N ATOM 245 CA ALA A 16 -1.345 7.516 -8.266 1.00 0.00 C ATOM 246 C ALA A 16 -1.177 6.212 -9.047 1.00 0.00 C ATOM 247 O ALA A 16 -2.022 5.829 -9.833 1.00 0.00 O ATOM 248 CB ALA A 16 -0.147 8.429 -8.535 1.00 0.00 C ATOM 0 H ALA A 16 -0.748 7.735 -6.231 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.264 8.006 -8.587 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.085 8.643 -9.602 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.269 9.362 -7.984 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.768 7.934 -8.210 1.00 0.00 H new ATOM 254 N GLY A 17 -0.087 5.537 -8.838 1.00 0.00 N ATOM 255 CA GLY A 17 0.168 4.262 -9.563 1.00 0.00 C ATOM 256 C GLY A 17 -1.091 3.386 -9.571 1.00 0.00 C ATOM 257 O GLY A 17 -1.584 2.999 -10.611 1.00 0.00 O ATOM 0 H GLY A 17 0.648 5.816 -8.188 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.476 4.475 -10.587 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.989 3.725 -9.088 1.00 0.00 H new ATOM 261 N LEU A 18 -1.598 3.057 -8.418 1.00 0.00 N ATOM 262 CA LEU A 18 -2.811 2.190 -8.345 1.00 0.00 C ATOM 263 C LEU A 18 -4.011 2.906 -8.974 1.00 0.00 C ATOM 264 O LEU A 18 -4.660 2.395 -9.864 1.00 0.00 O ATOM 265 CB LEU A 18 -3.110 1.895 -6.868 1.00 0.00 C ATOM 266 CG LEU A 18 -2.136 0.834 -6.325 1.00 0.00 C ATOM 267 CD1 LEU A 18 -2.070 0.936 -4.800 1.00 0.00 C ATOM 268 CD2 LEU A 18 -2.627 -0.572 -6.696 1.00 0.00 C ATOM 0 H LEU A 18 -1.224 3.352 -7.516 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.632 1.263 -8.889 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.024 2.811 -6.283 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.136 1.544 -6.761 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.152 1.007 -6.760 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.380 0.185 -4.415 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.721 1.929 -4.517 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.062 0.767 -4.381 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.931 -1.315 -6.307 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.614 -0.738 -6.264 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.686 -0.662 -7.781 1.00 0.00 H new ATOM 280 N LYS A 19 -4.311 4.078 -8.504 1.00 0.00 N ATOM 281 CA LYS A 19 -5.473 4.843 -9.043 1.00 0.00 C ATOM 282 C LYS A 19 -5.343 5.013 -10.561 1.00 0.00 C ATOM 283 O LYS A 19 -6.243 5.495 -11.218 1.00 0.00 O ATOM 284 CB LYS A 19 -5.505 6.219 -8.373 1.00 0.00 C ATOM 285 CG LYS A 19 -6.744 7.000 -8.825 1.00 0.00 C ATOM 286 CD LYS A 19 -6.989 8.191 -7.874 1.00 0.00 C ATOM 287 CE LYS A 19 -7.874 7.754 -6.699 1.00 0.00 C ATOM 288 NZ LYS A 19 -7.818 8.787 -5.626 1.00 0.00 N ATOM 0 H LYS A 19 -3.797 4.549 -7.760 1.00 0.00 H new ATOM 0 HA LYS A 19 -6.394 4.300 -8.834 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.515 6.104 -7.289 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.603 6.776 -8.626 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.606 7.360 -9.845 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.615 6.345 -8.833 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.038 8.571 -7.501 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.467 9.007 -8.416 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.902 7.618 -7.035 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.535 6.793 -6.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.417 8.492 -4.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.837 8.896 -5.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.161 9.695 -6.000 1.00 0.00 H new ATOM 302 N LYS A 20 -4.233 4.622 -11.125 1.00 0.00 N ATOM 303 CA LYS A 20 -4.067 4.767 -12.599 1.00 0.00 C ATOM 304 C LYS A 20 -5.189 4.022 -13.302 1.00 0.00 C ATOM 305 O LYS A 20 -5.649 4.414 -14.356 1.00 0.00 O ATOM 306 CB LYS A 20 -2.714 4.204 -13.040 1.00 0.00 C ATOM 307 CG LYS A 20 -2.491 4.519 -14.522 1.00 0.00 C ATOM 308 CD LYS A 20 -1.176 3.894 -14.992 1.00 0.00 C ATOM 309 CE LYS A 20 -0.887 4.335 -16.430 1.00 0.00 C ATOM 310 NZ LYS A 20 0.431 3.789 -16.862 1.00 0.00 N ATOM 0 H LYS A 20 -3.439 4.211 -10.633 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.105 5.824 -12.862 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.914 4.638 -12.440 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.686 3.127 -12.878 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.320 4.132 -15.114 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.466 5.598 -14.674 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.361 4.199 -14.336 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.238 2.807 -14.939 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.675 3.982 -17.095 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.880 5.423 -16.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.628 4.088 -17.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.178 4.147 -16.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.408 2.750 -16.816 1.00 0.00 H new ATOM 324 N ARG A 21 -5.660 2.966 -12.711 1.00 0.00 N ATOM 325 CA ARG A 21 -6.780 2.209 -13.318 1.00 0.00 C ATOM 326 C ARG A 21 -8.045 2.749 -12.676 1.00 0.00 C ATOM 327 O ARG A 21 -8.586 3.755 -13.090 1.00 0.00 O ATOM 328 CB ARG A 21 -6.627 0.720 -12.987 1.00 0.00 C ATOM 329 CG ARG A 21 -5.579 0.082 -13.912 1.00 0.00 C ATOM 330 CD ARG A 21 -5.020 -1.197 -13.270 1.00 0.00 C ATOM 331 NE ARG A 21 -6.110 -1.906 -12.542 1.00 0.00 N ATOM 332 CZ ARG A 21 -5.937 -3.142 -12.154 1.00 0.00 C ATOM 333 NH1 ARG A 21 -4.809 -3.751 -12.401 1.00 0.00 N ATOM 334 NH2 ARG A 21 -6.890 -3.766 -11.517 1.00 0.00 N ATOM 0 H ARG A 21 -5.314 2.593 -11.827 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.803 2.317 -14.402 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -6.327 0.599 -11.946 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -7.585 0.213 -13.104 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -6.028 -0.152 -14.877 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.770 0.788 -14.100 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.598 -1.847 -14.037 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.211 -0.948 -12.583 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.989 -1.428 -12.347 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.063 -3.262 -12.896 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.673 -4.716 -12.098 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.770 -3.289 -11.322 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.755 -4.731 -11.214 1.00 0.00 H new ATOM 348 N LYS A 22 -8.501 2.113 -11.641 1.00 0.00 N ATOM 349 CA LYS A 22 -9.703 2.617 -10.926 1.00 0.00 C ATOM 350 C LYS A 22 -9.655 2.123 -9.479 1.00 0.00 C ATOM 351 O LYS A 22 -10.592 1.525 -8.989 1.00 0.00 O ATOM 352 CB LYS A 22 -10.984 2.127 -11.610 1.00 0.00 C ATOM 353 CG LYS A 22 -11.150 2.824 -12.967 1.00 0.00 C ATOM 354 CD LYS A 22 -12.593 2.661 -13.455 1.00 0.00 C ATOM 355 CE LYS A 22 -12.703 3.161 -14.896 1.00 0.00 C ATOM 356 NZ LYS A 22 -12.507 4.638 -14.925 1.00 0.00 N ATOM 0 H LYS A 22 -8.093 1.261 -11.256 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.708 3.707 -10.947 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.942 1.047 -11.749 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -11.847 2.334 -10.977 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.903 3.882 -12.876 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -10.459 2.397 -13.694 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -12.891 1.614 -13.398 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -13.271 3.221 -12.812 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -11.955 2.672 -15.520 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -13.679 2.905 -15.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -12.764 5.004 -15.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -13.110 5.082 -14.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.510 4.860 -14.727 1.00 0.00 H new ATOM 370 N LEU A 23 -8.563 2.363 -8.795 1.00 0.00 N ATOM 371 CA LEU A 23 -8.430 1.905 -7.374 1.00 0.00 C ATOM 372 C LEU A 23 -8.297 3.122 -6.456 1.00 0.00 C ATOM 373 O LEU A 23 -7.676 4.109 -6.797 1.00 0.00 O ATOM 374 CB LEU A 23 -7.159 1.067 -7.224 1.00 0.00 C ATOM 375 CG LEU A 23 -7.139 -0.104 -8.212 1.00 0.00 C ATOM 376 CD1 LEU A 23 -5.890 -0.949 -7.934 1.00 0.00 C ATOM 377 CD2 LEU A 23 -8.392 -0.972 -8.036 1.00 0.00 C ATOM 0 H LEU A 23 -7.751 2.860 -9.162 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.309 1.318 -7.109 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -6.285 1.697 -7.387 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.091 0.686 -6.205 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.123 0.278 -9.233 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.857 -1.789 -8.628 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.999 -0.335 -8.065 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.925 -1.324 -6.911 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -8.364 -1.800 -8.745 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.423 -1.365 -7.020 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -9.281 -0.369 -8.218 1.00 0.00 H new ATOM 389 N SER A 24 -8.865 3.049 -5.282 1.00 0.00 N ATOM 390 CA SER A 24 -8.766 4.188 -4.322 1.00 0.00 C ATOM 391 C SER A 24 -8.824 3.638 -2.895 1.00 0.00 C ATOM 392 O SER A 24 -9.762 2.960 -2.531 1.00 0.00 O ATOM 393 CB SER A 24 -9.930 5.156 -4.556 1.00 0.00 C ATOM 394 OG SER A 24 -11.120 4.411 -4.785 1.00 0.00 O ATOM 0 H SER A 24 -9.396 2.246 -4.945 1.00 0.00 H new ATOM 0 HA SER A 24 -7.827 4.721 -4.470 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.056 5.808 -3.692 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.718 5.798 -5.411 1.00 0.00 H new ATOM 0 HG SER A 24 -11.868 5.027 -4.934 1.00 0.00 H new ATOM 400 N LEU A 25 -7.834 3.909 -2.084 1.00 0.00 N ATOM 401 CA LEU A 25 -7.852 3.377 -0.683 1.00 0.00 C ATOM 402 C LEU A 25 -9.238 3.597 -0.063 1.00 0.00 C ATOM 403 O LEU A 25 -9.585 2.996 0.935 1.00 0.00 O ATOM 404 CB LEU A 25 -6.780 4.079 0.161 1.00 0.00 C ATOM 405 CG LEU A 25 -5.380 3.814 -0.427 1.00 0.00 C ATOM 406 CD1 LEU A 25 -4.405 4.902 0.050 1.00 0.00 C ATOM 407 CD2 LEU A 25 -4.864 2.440 0.037 1.00 0.00 C ATOM 0 H LEU A 25 -7.018 4.471 -2.326 1.00 0.00 H new ATOM 0 HA LEU A 25 -7.637 2.309 -0.705 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.973 5.151 0.189 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.824 3.720 1.189 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.447 3.828 -1.515 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.416 4.712 -0.367 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.758 5.878 -0.283 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.349 4.888 1.138 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.874 2.262 -0.384 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.804 2.422 1.125 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.548 1.661 -0.302 1.00 0.00 H new ATOM 419 N SER A 26 -10.045 4.431 -0.656 1.00 0.00 N ATOM 420 CA SER A 26 -11.413 4.653 -0.109 1.00 0.00 C ATOM 421 C SER A 26 -12.319 3.526 -0.612 1.00 0.00 C ATOM 422 O SER A 26 -13.162 3.021 0.106 1.00 0.00 O ATOM 423 CB SER A 26 -11.951 6.001 -0.591 1.00 0.00 C ATOM 424 OG SER A 26 -11.053 7.034 -0.203 1.00 0.00 O ATOM 0 H SER A 26 -9.818 4.967 -1.493 1.00 0.00 H new ATOM 0 HA SER A 26 -11.386 4.657 0.981 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.066 5.992 -1.675 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.938 6.184 -0.167 1.00 0.00 H new ATOM 0 HG SER A 26 -11.395 7.898 -0.513 1.00 0.00 H new ATOM 430 N ALA A 27 -12.141 3.123 -1.844 1.00 0.00 N ATOM 431 CA ALA A 27 -12.978 2.023 -2.403 1.00 0.00 C ATOM 432 C ALA A 27 -12.426 0.669 -1.942 1.00 0.00 C ATOM 433 O ALA A 27 -13.166 -0.228 -1.592 1.00 0.00 O ATOM 434 CB ALA A 27 -12.946 2.088 -3.934 1.00 0.00 C ATOM 0 H ALA A 27 -11.450 3.510 -2.487 1.00 0.00 H new ATOM 0 HA ALA A 27 -14.004 2.135 -2.051 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -13.557 1.285 -4.345 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -13.339 3.049 -4.266 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.919 1.977 -4.282 1.00 0.00 H new ATOM 440 N LEU A 28 -11.128 0.518 -1.928 1.00 0.00 N ATOM 441 CA LEU A 28 -10.529 -0.773 -1.487 1.00 0.00 C ATOM 442 C LEU A 28 -10.896 -1.026 -0.027 1.00 0.00 C ATOM 443 O LEU A 28 -11.081 -2.150 0.394 1.00 0.00 O ATOM 444 CB LEU A 28 -9.001 -0.691 -1.611 1.00 0.00 C ATOM 445 CG LEU A 28 -8.575 -0.915 -3.065 1.00 0.00 C ATOM 446 CD1 LEU A 28 -9.411 -0.043 -4.007 1.00 0.00 C ATOM 447 CD2 LEU A 28 -7.096 -0.552 -3.218 1.00 0.00 C ATOM 0 H LEU A 28 -10.457 1.235 -2.204 1.00 0.00 H new ATOM 0 HA LEU A 28 -10.908 -1.583 -2.110 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.653 0.284 -1.269 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.536 -1.439 -0.969 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.732 -1.962 -3.323 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -9.096 -0.214 -5.036 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -10.465 -0.301 -3.902 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -9.268 1.007 -3.753 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.788 -0.710 -4.252 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.949 0.494 -2.951 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.497 -1.182 -2.560 1.00 0.00 H new ATOM 459 N SER A 29 -10.995 0.013 0.743 1.00 0.00 N ATOM 460 CA SER A 29 -11.333 -0.149 2.183 1.00 0.00 C ATOM 461 C SER A 29 -12.762 -0.691 2.337 1.00 0.00 C ATOM 462 O SER A 29 -12.984 -1.714 2.955 1.00 0.00 O ATOM 463 CB SER A 29 -11.233 1.207 2.876 1.00 0.00 C ATOM 464 OG SER A 29 -9.880 1.646 2.857 1.00 0.00 O ATOM 0 H SER A 29 -10.856 0.976 0.438 1.00 0.00 H new ATOM 0 HA SER A 29 -10.636 -0.854 2.635 1.00 0.00 H new ATOM 0 HB2 SER A 29 -11.870 1.934 2.372 1.00 0.00 H new ATOM 0 HB3 SER A 29 -11.588 1.130 3.904 1.00 0.00 H new ATOM 0 HG SER A 29 -9.828 2.527 2.431 1.00 0.00 H new ATOM 470 N ARG A 30 -13.734 -0.003 1.798 1.00 0.00 N ATOM 471 CA ARG A 30 -15.147 -0.470 1.928 1.00 0.00 C ATOM 472 C ARG A 30 -15.386 -1.732 1.088 1.00 0.00 C ATOM 473 O ARG A 30 -16.330 -2.463 1.316 1.00 0.00 O ATOM 474 CB ARG A 30 -16.096 0.638 1.464 1.00 0.00 C ATOM 475 CG ARG A 30 -15.822 0.964 -0.006 1.00 0.00 C ATOM 476 CD ARG A 30 -16.484 2.295 -0.378 1.00 0.00 C ATOM 477 NE ARG A 30 -16.630 2.380 -1.858 1.00 0.00 N ATOM 478 CZ ARG A 30 -17.419 3.275 -2.385 1.00 0.00 C ATOM 479 NH1 ARG A 30 -18.065 4.108 -1.615 1.00 0.00 N ATOM 480 NH2 ARG A 30 -17.561 3.340 -3.680 1.00 0.00 N ATOM 0 H ARG A 30 -13.611 0.863 1.273 1.00 0.00 H new ATOM 0 HA ARG A 30 -15.337 -0.709 2.974 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -17.131 0.321 1.590 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -15.959 1.529 2.077 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -14.748 1.021 -0.181 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -16.206 0.167 -0.642 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -17.461 2.374 0.100 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -15.882 3.127 -0.013 1.00 0.00 H new ATOM 0 HE ARG A 30 -16.113 1.738 -2.459 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -17.952 4.059 -0.602 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -18.682 4.808 -2.026 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -17.055 2.690 -4.282 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -18.178 4.040 -4.091 1.00 0.00 H new ATOM 494 N GLN A 31 -14.557 -1.995 0.115 1.00 0.00 N ATOM 495 CA GLN A 31 -14.768 -3.208 -0.731 1.00 0.00 C ATOM 496 C GLN A 31 -14.575 -4.477 0.113 1.00 0.00 C ATOM 497 O GLN A 31 -15.179 -5.497 -0.152 1.00 0.00 O ATOM 498 CB GLN A 31 -13.763 -3.194 -1.899 1.00 0.00 C ATOM 499 CG GLN A 31 -14.385 -2.522 -3.131 1.00 0.00 C ATOM 500 CD GLN A 31 -13.381 -2.542 -4.286 1.00 0.00 C ATOM 501 OE1 GLN A 31 -13.386 -3.448 -5.096 1.00 0.00 O ATOM 502 NE2 GLN A 31 -12.512 -1.576 -4.396 1.00 0.00 N ATOM 0 H GLN A 31 -13.746 -1.427 -0.131 1.00 0.00 H new ATOM 0 HA GLN A 31 -15.784 -3.202 -1.126 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -12.859 -2.661 -1.603 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -13.466 -4.214 -2.144 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -15.298 -3.042 -3.420 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -14.664 -1.495 -2.896 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -12.507 -0.815 -3.717 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -11.838 -1.581 -5.161 1.00 0.00 H new ATOM 511 N PHE A 32 -13.738 -4.426 1.123 1.00 0.00 N ATOM 512 CA PHE A 32 -13.501 -5.638 1.977 1.00 0.00 C ATOM 513 C PHE A 32 -14.216 -5.473 3.322 1.00 0.00 C ATOM 514 O PHE A 32 -14.650 -6.440 3.917 1.00 0.00 O ATOM 515 CB PHE A 32 -11.989 -5.812 2.206 1.00 0.00 C ATOM 516 CG PHE A 32 -11.377 -6.446 0.979 1.00 0.00 C ATOM 517 CD1 PHE A 32 -10.942 -5.640 -0.092 1.00 0.00 C ATOM 518 CD2 PHE A 32 -11.271 -7.847 0.894 1.00 0.00 C ATOM 519 CE1 PHE A 32 -10.400 -6.239 -1.246 1.00 0.00 C ATOM 520 CE2 PHE A 32 -10.724 -8.444 -0.256 1.00 0.00 C ATOM 521 CZ PHE A 32 -10.290 -7.641 -1.327 1.00 0.00 C ATOM 0 H PHE A 32 -13.208 -3.598 1.394 1.00 0.00 H new ATOM 0 HA PHE A 32 -13.895 -6.521 1.473 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -11.524 -4.846 2.403 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -11.810 -6.436 3.082 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -11.024 -4.565 -0.028 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -11.610 -8.464 1.713 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -10.069 -5.623 -2.069 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -10.637 -9.519 -0.317 1.00 0.00 H new ATOM 0 HZ PHE A 32 -9.873 -8.100 -2.211 1.00 0.00 H new ATOM 531 N GLY A 33 -14.356 -4.259 3.799 1.00 0.00 N ATOM 532 CA GLY A 33 -15.058 -4.029 5.103 1.00 0.00 C ATOM 533 C GLY A 33 -14.204 -3.151 6.019 1.00 0.00 C ATOM 534 O GLY A 33 -14.683 -2.185 6.577 1.00 0.00 O ATOM 0 H GLY A 33 -14.013 -3.415 3.340 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -16.022 -3.552 4.926 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.260 -4.984 5.588 1.00 0.00 H new ATOM 538 N TYR A 34 -12.950 -3.481 6.192 1.00 0.00 N ATOM 539 CA TYR A 34 -12.084 -2.663 7.094 1.00 0.00 C ATOM 540 C TYR A 34 -12.302 -1.168 6.821 1.00 0.00 C ATOM 541 O TYR A 34 -12.210 -0.706 5.700 1.00 0.00 O ATOM 542 CB TYR A 34 -10.610 -3.018 6.876 1.00 0.00 C ATOM 543 CG TYR A 34 -10.442 -4.522 6.812 1.00 0.00 C ATOM 544 CD1 TYR A 34 -10.956 -5.344 7.841 1.00 0.00 C ATOM 545 CD2 TYR A 34 -9.768 -5.106 5.725 1.00 0.00 C ATOM 546 CE1 TYR A 34 -10.795 -6.740 7.774 1.00 0.00 C ATOM 547 CE2 TYR A 34 -9.610 -6.501 5.659 1.00 0.00 C ATOM 548 CZ TYR A 34 -10.123 -7.318 6.683 1.00 0.00 C ATOM 549 OH TYR A 34 -9.965 -8.689 6.617 1.00 0.00 O ATOM 0 H TYR A 34 -12.490 -4.277 5.750 1.00 0.00 H new ATOM 0 HA TYR A 34 -12.353 -2.881 8.128 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -10.251 -2.564 5.952 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -10.006 -2.611 7.687 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -11.473 -4.900 8.679 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -9.371 -4.481 4.939 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -11.188 -7.367 8.561 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -9.094 -6.946 4.821 1.00 0.00 H new ATOM 0 HH TYR A 34 -9.480 -8.923 5.799 1.00 0.00 H new ATOM 559 N ALA A 35 -12.614 -0.418 7.844 1.00 0.00 N ATOM 560 CA ALA A 35 -12.858 1.044 7.665 1.00 0.00 C ATOM 561 C ALA A 35 -11.660 1.677 6.925 1.00 0.00 C ATOM 562 O ALA A 35 -10.606 1.078 6.854 1.00 0.00 O ATOM 563 CB ALA A 35 -13.045 1.694 9.057 1.00 0.00 C ATOM 0 H ALA A 35 -12.711 -0.757 8.801 1.00 0.00 H new ATOM 0 HA ALA A 35 -13.757 1.208 7.072 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -13.224 2.763 8.938 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -13.897 1.237 9.560 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.146 1.541 9.654 1.00 0.00 H new ATOM 569 N PRO A 36 -11.848 2.875 6.398 1.00 0.00 N ATOM 570 CA PRO A 36 -10.767 3.575 5.674 1.00 0.00 C ATOM 571 C PRO A 36 -9.557 3.774 6.603 1.00 0.00 C ATOM 572 O PRO A 36 -8.426 3.818 6.162 1.00 0.00 O ATOM 573 CB PRO A 36 -11.381 4.932 5.251 1.00 0.00 C ATOM 574 CG PRO A 36 -12.831 4.988 5.818 1.00 0.00 C ATOM 575 CD PRO A 36 -13.127 3.622 6.478 1.00 0.00 C ATOM 0 HA PRO A 36 -10.407 3.015 4.811 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.786 5.759 5.638 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.390 5.027 4.165 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.927 5.794 6.546 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.546 5.191 5.021 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -13.449 3.744 7.512 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -13.926 3.095 5.955 1.00 0.00 H new ATOM 583 N THR A 37 -9.792 3.903 7.881 1.00 0.00 N ATOM 584 CA THR A 37 -8.662 4.106 8.834 1.00 0.00 C ATOM 585 C THR A 37 -7.713 2.907 8.773 1.00 0.00 C ATOM 586 O THR A 37 -6.515 3.057 8.650 1.00 0.00 O ATOM 587 CB THR A 37 -9.212 4.251 10.254 1.00 0.00 C ATOM 588 OG1 THR A 37 -9.687 2.990 10.709 1.00 0.00 O ATOM 589 CG2 THR A 37 -10.361 5.261 10.258 1.00 0.00 C ATOM 0 H THR A 37 -10.718 3.877 8.307 1.00 0.00 H new ATOM 0 HA THR A 37 -8.118 5.010 8.560 1.00 0.00 H new ATOM 0 HB THR A 37 -8.420 4.602 10.915 1.00 0.00 H new ATOM 0 HG1 THR A 37 -10.038 3.082 11.619 1.00 0.00 H new ATOM 0 HG21 THR A 37 -10.752 5.363 11.270 1.00 0.00 H new ATOM 0 HG22 THR A 37 -9.997 6.228 9.910 1.00 0.00 H new ATOM 0 HG23 THR A 37 -11.154 4.913 9.596 1.00 0.00 H new ATOM 597 N THR A 38 -8.237 1.720 8.859 1.00 0.00 N ATOM 598 CA THR A 38 -7.366 0.513 8.809 1.00 0.00 C ATOM 599 C THR A 38 -6.515 0.536 7.530 1.00 0.00 C ATOM 600 O THR A 38 -5.306 0.659 7.579 1.00 0.00 O ATOM 601 CB THR A 38 -8.259 -0.736 8.821 1.00 0.00 C ATOM 602 OG1 THR A 38 -8.748 -0.950 10.138 1.00 0.00 O ATOM 603 CG2 THR A 38 -7.475 -1.973 8.365 1.00 0.00 C ATOM 0 H THR A 38 -9.234 1.531 8.962 1.00 0.00 H new ATOM 0 HA THR A 38 -6.699 0.500 9.671 1.00 0.00 H new ATOM 0 HB THR A 38 -9.089 -0.577 8.132 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.320 -1.746 10.149 1.00 0.00 H new ATOM 0 HG21 THR A 38 -8.129 -2.845 8.382 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.105 -1.816 7.352 1.00 0.00 H new ATOM 0 HG23 THR A 38 -6.633 -2.138 9.037 1.00 0.00 H new ATOM 611 N LEU A 39 -7.138 0.406 6.392 1.00 0.00 N ATOM 612 CA LEU A 39 -6.376 0.395 5.110 1.00 0.00 C ATOM 613 C LEU A 39 -5.404 1.579 5.064 1.00 0.00 C ATOM 614 O LEU A 39 -4.213 1.408 4.909 1.00 0.00 O ATOM 615 CB LEU A 39 -7.366 0.487 3.944 1.00 0.00 C ATOM 616 CG LEU A 39 -6.660 0.174 2.617 1.00 0.00 C ATOM 617 CD1 LEU A 39 -6.259 -1.317 2.547 1.00 0.00 C ATOM 618 CD2 LEU A 39 -7.612 0.511 1.466 1.00 0.00 C ATOM 0 H LEU A 39 -8.148 0.306 6.293 1.00 0.00 H new ATOM 0 HA LEU A 39 -5.801 -0.528 5.035 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -8.188 -0.212 4.100 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -7.801 1.486 3.905 1.00 0.00 H new ATOM 0 HG LEU A 39 -5.751 0.772 2.543 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -5.760 -1.516 1.598 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -5.582 -1.551 3.369 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -7.152 -1.938 2.625 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -7.125 0.294 0.515 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -8.517 -0.089 1.555 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -7.872 1.569 1.507 1.00 0.00 H new ATOM 630 N ALA A 40 -5.896 2.780 5.184 1.00 0.00 N ATOM 631 CA ALA A 40 -4.988 3.962 5.141 1.00 0.00 C ATOM 632 C ALA A 40 -3.893 3.810 6.205 1.00 0.00 C ATOM 633 O ALA A 40 -2.717 3.765 5.905 1.00 0.00 O ATOM 634 CB ALA A 40 -5.795 5.232 5.415 1.00 0.00 C ATOM 0 H ALA A 40 -6.885 2.995 5.310 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.526 4.029 4.156 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -5.133 6.097 5.384 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.570 5.341 4.657 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -6.257 5.164 6.400 1.00 0.00 H new ATOM 640 N ASN A 41 -4.283 3.743 7.449 1.00 0.00 N ATOM 641 CA ASN A 41 -3.290 3.608 8.559 1.00 0.00 C ATOM 642 C ASN A 41 -2.413 2.366 8.353 1.00 0.00 C ATOM 643 O ASN A 41 -1.436 2.171 9.048 1.00 0.00 O ATOM 644 CB ASN A 41 -4.041 3.485 9.890 1.00 0.00 C ATOM 645 CG ASN A 41 -3.064 3.689 11.051 1.00 0.00 C ATOM 646 OD1 ASN A 41 -3.453 3.645 12.201 1.00 0.00 O ATOM 647 ND2 ASN A 41 -1.804 3.914 10.797 1.00 0.00 N ATOM 0 H ASN A 41 -5.257 3.776 7.749 1.00 0.00 H new ATOM 0 HA ASN A 41 -2.648 4.489 8.568 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -4.839 4.226 9.939 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -4.511 2.504 9.965 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -1.146 4.053 11.564 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -1.477 3.951 9.832 1.00 0.00 H new ATOM 654 N ALA A 42 -2.755 1.518 7.420 1.00 0.00 N ATOM 655 CA ALA A 42 -1.930 0.294 7.194 1.00 0.00 C ATOM 656 C ALA A 42 -0.607 0.675 6.524 1.00 0.00 C ATOM 657 O ALA A 42 0.205 -0.174 6.214 1.00 0.00 O ATOM 658 CB ALA A 42 -2.686 -0.688 6.295 1.00 0.00 C ATOM 0 H ALA A 42 -3.565 1.618 6.808 1.00 0.00 H new ATOM 0 HA ALA A 42 -1.729 -0.177 8.156 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.077 -1.578 6.135 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.624 -0.971 6.773 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.896 -0.215 5.336 1.00 0.00 H new ATOM 664 N LEU A 43 -0.389 1.940 6.290 1.00 0.00 N ATOM 665 CA LEU A 43 0.882 2.366 5.639 1.00 0.00 C ATOM 666 C LEU A 43 1.989 2.455 6.693 1.00 0.00 C ATOM 667 O LEU A 43 3.163 2.440 6.374 1.00 0.00 O ATOM 668 CB LEU A 43 0.689 3.738 4.982 1.00 0.00 C ATOM 669 CG LEU A 43 -0.358 3.642 3.858 1.00 0.00 C ATOM 670 CD1 LEU A 43 -0.850 5.048 3.499 1.00 0.00 C ATOM 671 CD2 LEU A 43 0.254 2.991 2.607 1.00 0.00 C ATOM 0 H LEU A 43 -1.034 2.695 6.521 1.00 0.00 H new ATOM 0 HA LEU A 43 1.161 1.637 4.878 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.368 4.465 5.728 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.637 4.093 4.578 1.00 0.00 H new ATOM 0 HG LEU A 43 -1.190 3.031 4.207 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -1.592 4.982 2.703 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -1.300 5.511 4.377 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -0.008 5.653 3.161 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.500 2.931 1.822 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.094 3.592 2.258 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.603 1.988 2.852 1.00 0.00 H new ATOM 683 N GLU A 44 1.623 2.549 7.946 1.00 0.00 N ATOM 684 CA GLU A 44 2.644 2.638 9.036 1.00 0.00 C ATOM 685 C GLU A 44 2.286 1.664 10.162 1.00 0.00 C ATOM 686 O GLU A 44 3.104 1.349 11.004 1.00 0.00 O ATOM 687 CB GLU A 44 2.672 4.061 9.595 1.00 0.00 C ATOM 688 CG GLU A 44 1.249 4.512 9.934 1.00 0.00 C ATOM 689 CD GLU A 44 1.297 5.902 10.568 1.00 0.00 C ATOM 690 OE1 GLU A 44 2.244 6.621 10.293 1.00 0.00 O ATOM 691 OE2 GLU A 44 0.389 6.224 11.315 1.00 0.00 O ATOM 0 H GLU A 44 0.654 2.568 8.264 1.00 0.00 H new ATOM 0 HA GLU A 44 3.623 2.382 8.630 1.00 0.00 H new ATOM 0 HB2 GLU A 44 3.298 4.099 10.487 1.00 0.00 H new ATOM 0 HB3 GLU A 44 3.115 4.740 8.866 1.00 0.00 H new ATOM 0 HG2 GLU A 44 0.637 4.532 9.032 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.784 3.803 10.619 1.00 0.00 H new ATOM 698 N ARG A 45 1.069 1.191 10.195 1.00 0.00 N ATOM 699 CA ARG A 45 0.676 0.246 11.276 1.00 0.00 C ATOM 700 C ARG A 45 1.265 -1.134 10.988 1.00 0.00 C ATOM 701 O ARG A 45 1.202 -1.627 9.881 1.00 0.00 O ATOM 702 CB ARG A 45 -0.848 0.142 11.348 1.00 0.00 C ATOM 703 CG ARG A 45 -1.239 -0.657 12.593 1.00 0.00 C ATOM 704 CD ARG A 45 -2.761 -0.704 12.720 1.00 0.00 C ATOM 705 NE ARG A 45 -3.130 -1.424 13.971 1.00 0.00 N ATOM 706 CZ ARG A 45 -4.347 -1.345 14.435 1.00 0.00 C ATOM 707 NH1 ARG A 45 -5.235 -0.609 13.823 1.00 0.00 N ATOM 708 NH2 ARG A 45 -4.676 -1.997 15.517 1.00 0.00 N ATOM 0 H ARG A 45 0.335 1.417 9.524 1.00 0.00 H new ATOM 0 HA ARG A 45 1.057 0.615 12.228 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -1.291 1.137 11.386 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -1.234 -0.345 10.453 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -0.839 -1.669 12.528 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -0.805 -0.199 13.482 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -3.167 0.307 12.736 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -3.194 -1.208 11.856 1.00 0.00 H new ATOM 0 HE ARG A 45 -2.431 -1.979 14.465 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -4.978 -0.095 12.981 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -6.186 -0.549 14.187 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -3.982 -2.568 15.999 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -5.627 -1.936 15.880 1.00 0.00 H new ATOM 722 N HIS A 46 1.830 -1.768 11.980 1.00 0.00 N ATOM 723 CA HIS A 46 2.416 -3.119 11.759 1.00 0.00 C ATOM 724 C HIS A 46 1.295 -4.102 11.397 1.00 0.00 C ATOM 725 O HIS A 46 0.750 -4.784 12.242 1.00 0.00 O ATOM 726 CB HIS A 46 3.147 -3.583 13.032 1.00 0.00 C ATOM 727 CG HIS A 46 2.461 -3.022 14.247 1.00 0.00 C ATOM 728 ND1 HIS A 46 3.168 -2.467 15.304 1.00 0.00 N ATOM 729 CD2 HIS A 46 1.135 -2.925 14.591 1.00 0.00 C ATOM 730 CE1 HIS A 46 2.272 -2.067 16.224 1.00 0.00 C ATOM 731 NE2 HIS A 46 1.019 -2.320 15.841 1.00 0.00 N ATOM 0 H HIS A 46 1.910 -1.409 12.931 1.00 0.00 H new ATOM 0 HA HIS A 46 3.135 -3.080 10.941 1.00 0.00 H new ATOM 0 HB2 HIS A 46 3.158 -4.672 13.080 1.00 0.00 H new ATOM 0 HB3 HIS A 46 4.186 -3.255 13.006 1.00 0.00 H new ATOM 0 HD2 HIS A 46 0.308 -3.266 13.985 1.00 0.00 H new ATOM 0 HE1 HIS A 46 2.535 -1.597 17.160 1.00 0.00 H new ATOM 0 HE2 HIS A 46 0.161 -2.115 16.353 1.00 0.00 H new ATOM 739 N TRP A 47 0.965 -4.185 10.137 1.00 0.00 N ATOM 740 CA TRP A 47 -0.105 -5.120 9.686 1.00 0.00 C ATOM 741 C TRP A 47 0.121 -5.403 8.191 1.00 0.00 C ATOM 742 O TRP A 47 -0.644 -4.963 7.357 1.00 0.00 O ATOM 743 CB TRP A 47 -1.478 -4.462 9.900 1.00 0.00 C ATOM 744 CG TRP A 47 -2.570 -5.401 9.485 1.00 0.00 C ATOM 745 CD1 TRP A 47 -2.694 -6.686 9.898 1.00 0.00 C ATOM 746 CD2 TRP A 47 -3.694 -5.150 8.590 1.00 0.00 C ATOM 747 NE1 TRP A 47 -3.812 -7.242 9.303 1.00 0.00 N ATOM 748 CE2 TRP A 47 -4.462 -6.341 8.489 1.00 0.00 C ATOM 749 CE3 TRP A 47 -4.117 -4.018 7.854 1.00 0.00 C ATOM 750 CZ2 TRP A 47 -5.610 -6.407 7.685 1.00 0.00 C ATOM 751 CZ3 TRP A 47 -5.274 -4.080 7.049 1.00 0.00 C ATOM 752 CH2 TRP A 47 -6.018 -5.274 6.965 1.00 0.00 C ATOM 0 H TRP A 47 1.397 -3.638 9.392 1.00 0.00 H new ATOM 0 HA TRP A 47 -0.075 -6.051 10.252 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.600 -4.191 10.949 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.542 -3.540 9.322 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -2.028 -7.193 10.581 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -4.118 -8.204 9.449 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.550 -3.100 7.909 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -6.176 -7.324 7.621 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -5.591 -3.209 6.495 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -6.902 -5.317 6.346 1.00 0.00 H new ATOM 763 N PRO A 48 1.207 -6.106 7.893 1.00 0.00 N ATOM 764 CA PRO A 48 1.582 -6.431 6.498 1.00 0.00 C ATOM 765 C PRO A 48 0.446 -7.155 5.759 1.00 0.00 C ATOM 766 O PRO A 48 0.455 -7.254 4.547 1.00 0.00 O ATOM 767 CB PRO A 48 2.842 -7.321 6.619 1.00 0.00 C ATOM 768 CG PRO A 48 3.276 -7.308 8.113 1.00 0.00 C ATOM 769 CD PRO A 48 2.149 -6.627 8.919 1.00 0.00 C ATOM 0 HA PRO A 48 1.776 -5.533 5.912 1.00 0.00 H new ATOM 0 HB2 PRO A 48 2.627 -8.338 6.290 1.00 0.00 H new ATOM 0 HB3 PRO A 48 3.642 -6.943 5.983 1.00 0.00 H new ATOM 0 HG2 PRO A 48 3.444 -8.323 8.472 1.00 0.00 H new ATOM 0 HG3 PRO A 48 4.215 -6.767 8.235 1.00 0.00 H new ATOM 0 HD2 PRO A 48 1.656 -7.335 9.585 1.00 0.00 H new ATOM 0 HD3 PRO A 48 2.539 -5.822 9.542 1.00 0.00 H new ATOM 777 N LYS A 49 -0.533 -7.655 6.458 1.00 0.00 N ATOM 778 CA LYS A 49 -1.643 -8.351 5.749 1.00 0.00 C ATOM 779 C LYS A 49 -2.453 -7.290 5.000 1.00 0.00 C ATOM 780 O LYS A 49 -3.109 -7.567 4.015 1.00 0.00 O ATOM 781 CB LYS A 49 -2.517 -9.100 6.770 1.00 0.00 C ATOM 782 CG LYS A 49 -3.876 -9.514 6.166 1.00 0.00 C ATOM 783 CD LYS A 49 -3.689 -10.434 4.946 1.00 0.00 C ATOM 784 CE LYS A 49 -2.890 -11.693 5.328 1.00 0.00 C ATOM 785 NZ LYS A 49 -1.440 -11.453 5.091 1.00 0.00 N ATOM 0 H LYS A 49 -0.614 -7.614 7.474 1.00 0.00 H new ATOM 0 HA LYS A 49 -1.259 -9.085 5.040 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -1.989 -9.987 7.119 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -2.684 -8.465 7.640 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -4.472 -10.026 6.922 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -4.432 -8.624 5.871 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -4.663 -10.722 4.550 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -3.169 -9.894 4.154 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -3.062 -11.942 6.375 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -3.229 -12.545 4.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -0.974 -12.351 4.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -1.323 -10.780 4.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -1.008 -11.060 5.951 1.00 0.00 H new ATOM 799 N GLY A 50 -2.386 -6.062 5.446 1.00 0.00 N ATOM 800 CA GLY A 50 -3.127 -4.978 4.746 1.00 0.00 C ATOM 801 C GLY A 50 -2.391 -4.651 3.449 1.00 0.00 C ATOM 802 O GLY A 50 -2.967 -4.152 2.503 1.00 0.00 O ATOM 0 H GLY A 50 -1.851 -5.766 6.263 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -4.149 -5.293 4.533 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -3.192 -4.093 5.379 1.00 0.00 H new ATOM 806 N GLU A 51 -1.116 -4.939 3.394 1.00 0.00 N ATOM 807 CA GLU A 51 -0.350 -4.665 2.152 1.00 0.00 C ATOM 808 C GLU A 51 -0.791 -5.679 1.097 1.00 0.00 C ATOM 809 O GLU A 51 -0.905 -5.371 -0.074 1.00 0.00 O ATOM 810 CB GLU A 51 1.152 -4.809 2.416 1.00 0.00 C ATOM 811 CG GLU A 51 1.571 -3.901 3.579 1.00 0.00 C ATOM 812 CD GLU A 51 1.648 -2.450 3.101 1.00 0.00 C ATOM 813 OE1 GLU A 51 0.610 -1.889 2.796 1.00 0.00 O ATOM 814 OE2 GLU A 51 2.749 -1.923 3.048 1.00 0.00 O ATOM 0 H GLU A 51 -0.577 -5.351 4.156 1.00 0.00 H new ATOM 0 HA GLU A 51 -0.540 -3.648 1.808 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.390 -5.847 2.650 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.714 -4.547 1.519 1.00 0.00 H new ATOM 0 HG2 GLU A 51 0.855 -3.987 4.396 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.539 -4.217 3.969 1.00 0.00 H new ATOM 821 N GLN A 52 -1.051 -6.896 1.509 1.00 0.00 N ATOM 822 CA GLN A 52 -1.495 -7.934 0.546 1.00 0.00 C ATOM 823 C GLN A 52 -2.794 -7.465 -0.116 1.00 0.00 C ATOM 824 O GLN A 52 -3.002 -7.657 -1.296 1.00 0.00 O ATOM 825 CB GLN A 52 -1.742 -9.242 1.308 1.00 0.00 C ATOM 826 CG GLN A 52 -0.411 -9.945 1.583 1.00 0.00 C ATOM 827 CD GLN A 52 0.462 -9.097 2.510 1.00 0.00 C ATOM 828 OE1 GLN A 52 0.940 -8.053 2.126 1.00 0.00 O ATOM 829 NE2 GLN A 52 0.706 -9.517 3.721 1.00 0.00 N ATOM 0 H GLN A 52 -0.972 -7.210 2.476 1.00 0.00 H new ATOM 0 HA GLN A 52 -0.735 -8.098 -0.218 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -2.254 -9.034 2.247 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -2.394 -9.894 0.727 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -0.594 -10.919 2.037 1.00 0.00 H new ATOM 0 HG3 GLN A 52 0.113 -10.125 0.644 1.00 0.00 H new ATOM 0 HE21 GLN A 52 0.304 -10.396 4.046 1.00 0.00 H new ATOM 0 HE22 GLN A 52 1.298 -8.966 4.342 1.00 0.00 H new ATOM 838 N ILE A 53 -3.665 -6.841 0.634 1.00 0.00 N ATOM 839 CA ILE A 53 -4.947 -6.355 0.043 1.00 0.00 C ATOM 840 C ILE A 53 -4.639 -5.408 -1.126 1.00 0.00 C ATOM 841 O ILE A 53 -5.088 -5.613 -2.239 1.00 0.00 O ATOM 842 CB ILE A 53 -5.756 -5.613 1.122 1.00 0.00 C ATOM 843 CG1 ILE A 53 -6.220 -6.622 2.188 1.00 0.00 C ATOM 844 CG2 ILE A 53 -6.980 -4.946 0.485 1.00 0.00 C ATOM 845 CD1 ILE A 53 -6.861 -5.894 3.388 1.00 0.00 C ATOM 0 H ILE A 53 -3.544 -6.647 1.628 1.00 0.00 H new ATOM 0 HA ILE A 53 -5.530 -7.200 -0.324 1.00 0.00 H new ATOM 0 HB ILE A 53 -5.131 -4.849 1.584 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -6.939 -7.315 1.751 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -5.371 -7.215 2.528 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -7.550 -4.422 1.253 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -6.653 -4.235 -0.273 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -7.609 -5.706 0.022 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -7.182 -6.626 4.129 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -6.131 -5.220 3.836 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -7.723 -5.321 3.048 1.00 0.00 H new ATOM 857 N ILE A 54 -3.880 -4.372 -0.886 1.00 0.00 N ATOM 858 CA ILE A 54 -3.553 -3.410 -1.977 1.00 0.00 C ATOM 859 C ILE A 54 -2.748 -4.107 -3.079 1.00 0.00 C ATOM 860 O ILE A 54 -3.084 -4.033 -4.243 1.00 0.00 O ATOM 861 CB ILE A 54 -2.723 -2.260 -1.391 1.00 0.00 C ATOM 862 CG1 ILE A 54 -3.612 -1.433 -0.444 1.00 0.00 C ATOM 863 CG2 ILE A 54 -2.183 -1.366 -2.532 1.00 0.00 C ATOM 864 CD1 ILE A 54 -2.740 -0.632 0.542 1.00 0.00 C ATOM 0 H ILE A 54 -3.471 -4.150 0.022 1.00 0.00 H new ATOM 0 HA ILE A 54 -4.478 -3.027 -2.408 1.00 0.00 H new ATOM 0 HB ILE A 54 -1.876 -2.663 -0.835 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -4.238 -0.753 -1.022 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -4.283 -2.093 0.106 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -1.595 -0.552 -2.109 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -1.555 -1.961 -3.194 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -3.019 -0.954 -3.098 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -3.381 -0.052 1.206 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -2.133 -1.319 1.132 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -2.088 0.042 -0.014 1.00 0.00 H new ATOM 876 N ALA A 55 -1.682 -4.769 -2.725 1.00 0.00 N ATOM 877 CA ALA A 55 -0.857 -5.449 -3.764 1.00 0.00 C ATOM 878 C ALA A 55 -1.719 -6.461 -4.521 1.00 0.00 C ATOM 879 O ALA A 55 -1.567 -6.657 -5.710 1.00 0.00 O ATOM 880 CB ALA A 55 0.315 -6.169 -3.091 1.00 0.00 C ATOM 0 H ALA A 55 -1.347 -4.869 -1.767 1.00 0.00 H new ATOM 0 HA ALA A 55 -0.472 -4.709 -4.466 1.00 0.00 H new ATOM 0 HB1 ALA A 55 0.920 -6.667 -3.849 1.00 0.00 H new ATOM 0 HB2 ALA A 55 0.929 -5.444 -2.556 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -0.068 -6.909 -2.388 1.00 0.00 H new ATOM 886 N ASN A 56 -2.625 -7.102 -3.842 1.00 0.00 N ATOM 887 CA ASN A 56 -3.499 -8.098 -4.521 1.00 0.00 C ATOM 888 C ASN A 56 -4.219 -7.426 -5.691 1.00 0.00 C ATOM 889 O ASN A 56 -4.492 -8.042 -6.702 1.00 0.00 O ATOM 890 CB ASN A 56 -4.530 -8.636 -3.526 1.00 0.00 C ATOM 891 CG ASN A 56 -5.518 -9.547 -4.254 1.00 0.00 C ATOM 892 OD1 ASN A 56 -5.130 -10.341 -5.090 1.00 0.00 O ATOM 893 ND2 ASN A 56 -6.789 -9.465 -3.974 1.00 0.00 N ATOM 0 H ASN A 56 -2.799 -6.980 -2.844 1.00 0.00 H new ATOM 0 HA ASN A 56 -2.891 -8.923 -4.893 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -4.029 -9.188 -2.731 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -5.061 -7.809 -3.055 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -7.457 -10.066 -4.456 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -7.115 -8.799 -3.273 1.00 0.00 H new ATOM 900 N ALA A 57 -4.539 -6.169 -5.554 1.00 0.00 N ATOM 901 CA ALA A 57 -5.251 -5.457 -6.652 1.00 0.00 C ATOM 902 C ALA A 57 -4.393 -5.461 -7.919 1.00 0.00 C ATOM 903 O ALA A 57 -4.897 -5.556 -9.020 1.00 0.00 O ATOM 904 CB ALA A 57 -5.530 -4.014 -6.227 1.00 0.00 C ATOM 0 H ALA A 57 -4.338 -5.604 -4.729 1.00 0.00 H new ATOM 0 HA ALA A 57 -6.193 -5.966 -6.857 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -6.051 -3.492 -7.030 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -6.150 -4.012 -5.331 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -4.588 -3.508 -6.017 1.00 0.00 H new ATOM 910 N LEU A 58 -3.099 -5.362 -7.777 1.00 0.00 N ATOM 911 CA LEU A 58 -2.211 -5.360 -8.975 1.00 0.00 C ATOM 912 C LEU A 58 -1.788 -6.795 -9.289 1.00 0.00 C ATOM 913 O LEU A 58 -0.910 -7.031 -10.093 1.00 0.00 O ATOM 914 CB LEU A 58 -0.961 -4.531 -8.672 1.00 0.00 C ATOM 915 CG LEU A 58 -1.321 -3.042 -8.574 1.00 0.00 C ATOM 916 CD1 LEU A 58 -0.148 -2.290 -7.938 1.00 0.00 C ATOM 917 CD2 LEU A 58 -1.615 -2.460 -9.973 1.00 0.00 C ATOM 0 H LEU A 58 -2.618 -5.282 -6.881 1.00 0.00 H new ATOM 0 HA LEU A 58 -2.743 -4.934 -9.826 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -0.512 -4.866 -7.737 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -0.218 -4.682 -9.455 1.00 0.00 H new ATOM 0 HG LEU A 58 -2.215 -2.929 -7.961 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.393 -1.230 -7.863 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.043 -2.689 -6.942 1.00 0.00 H new ATOM 0 HD13 LEU A 58 0.742 -2.414 -8.556 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -1.868 -1.404 -9.882 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -0.734 -2.569 -10.605 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -2.451 -2.996 -10.422 1.00 0.00 H new ATOM 929 N GLU A 59 -2.405 -7.756 -8.656 1.00 0.00 N ATOM 930 CA GLU A 59 -2.034 -9.174 -8.915 1.00 0.00 C ATOM 931 C GLU A 59 -0.519 -9.334 -8.762 1.00 0.00 C ATOM 932 O GLU A 59 0.068 -10.267 -9.273 1.00 0.00 O ATOM 933 CB GLU A 59 -2.454 -9.565 -10.330 1.00 0.00 C ATOM 934 CG GLU A 59 -3.962 -9.817 -10.358 1.00 0.00 C ATOM 935 CD GLU A 59 -4.280 -11.128 -9.635 1.00 0.00 C ATOM 936 OE1 GLU A 59 -3.444 -12.015 -9.659 1.00 0.00 O ATOM 937 OE2 GLU A 59 -5.358 -11.222 -9.071 1.00 0.00 O ATOM 0 H GLU A 59 -3.149 -7.619 -7.972 1.00 0.00 H new ATOM 0 HA GLU A 59 -2.543 -9.822 -8.201 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -2.193 -8.772 -11.031 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -1.918 -10.460 -10.647 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -4.487 -8.990 -9.880 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -4.313 -9.865 -11.389 1.00 0.00 H new ATOM 944 N THR A 60 0.119 -8.424 -8.060 1.00 0.00 N ATOM 945 CA THR A 60 1.604 -8.507 -7.867 1.00 0.00 C ATOM 946 C THR A 60 1.916 -8.843 -6.405 1.00 0.00 C ATOM 947 O THR A 60 1.040 -9.173 -5.632 1.00 0.00 O ATOM 948 CB THR A 60 2.249 -7.160 -8.244 1.00 0.00 C ATOM 949 OG1 THR A 60 3.644 -7.348 -8.434 1.00 0.00 O ATOM 950 CG2 THR A 60 2.024 -6.116 -7.140 1.00 0.00 C ATOM 0 H THR A 60 -0.328 -7.624 -7.611 1.00 0.00 H new ATOM 0 HA THR A 60 2.009 -9.290 -8.507 1.00 0.00 H new ATOM 0 HB THR A 60 1.787 -6.798 -9.163 1.00 0.00 H new ATOM 0 HG1 THR A 60 4.059 -6.494 -8.676 1.00 0.00 H new ATOM 0 HG21 THR A 60 2.489 -5.174 -7.430 1.00 0.00 H new ATOM 0 HG22 THR A 60 0.954 -5.964 -6.996 1.00 0.00 H new ATOM 0 HG23 THR A 60 2.469 -6.469 -6.210 1.00 0.00 H new ATOM 958 N LYS A 61 3.167 -8.758 -6.024 1.00 0.00 N ATOM 959 CA LYS A 61 3.556 -9.063 -4.612 1.00 0.00 C ATOM 960 C LYS A 61 3.770 -7.732 -3.868 1.00 0.00 C ATOM 961 O LYS A 61 4.195 -6.770 -4.477 1.00 0.00 O ATOM 962 CB LYS A 61 4.877 -9.844 -4.613 1.00 0.00 C ATOM 963 CG LYS A 61 4.731 -11.131 -5.438 1.00 0.00 C ATOM 964 CD LYS A 61 6.124 -11.660 -5.839 1.00 0.00 C ATOM 965 CE LYS A 61 6.586 -11.005 -7.147 1.00 0.00 C ATOM 966 NZ LYS A 61 5.915 -11.672 -8.298 1.00 0.00 N ATOM 0 H LYS A 61 3.939 -8.489 -6.634 1.00 0.00 H new ATOM 0 HA LYS A 61 2.778 -9.652 -4.127 1.00 0.00 H new ATOM 0 HB2 LYS A 61 5.673 -9.226 -5.028 1.00 0.00 H new ATOM 0 HB3 LYS A 61 5.164 -10.089 -3.590 1.00 0.00 H new ATOM 0 HG2 LYS A 61 4.199 -11.886 -4.859 1.00 0.00 H new ATOM 0 HG3 LYS A 61 4.136 -10.936 -6.330 1.00 0.00 H new ATOM 0 HD2 LYS A 61 6.842 -11.451 -5.046 1.00 0.00 H new ATOM 0 HD3 LYS A 61 6.089 -12.743 -5.959 1.00 0.00 H new ATOM 0 HE2 LYS A 61 6.347 -9.942 -7.139 1.00 0.00 H new ATOM 0 HE3 LYS A 61 7.668 -11.087 -7.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 6.337 -11.337 -9.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 6.038 -12.702 -8.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 4.900 -11.443 -8.288 1.00 0.00 H new ATOM 980 N PRO A 62 3.495 -7.689 -2.575 1.00 0.00 N ATOM 981 CA PRO A 62 3.694 -6.447 -1.800 1.00 0.00 C ATOM 982 C PRO A 62 5.186 -6.091 -1.804 1.00 0.00 C ATOM 983 O PRO A 62 5.570 -4.952 -1.635 1.00 0.00 O ATOM 984 CB PRO A 62 3.195 -6.786 -0.374 1.00 0.00 C ATOM 985 CG PRO A 62 2.935 -8.319 -0.334 1.00 0.00 C ATOM 986 CD PRO A 62 2.981 -8.832 -1.788 1.00 0.00 C ATOM 0 HA PRO A 62 3.159 -5.589 -2.208 1.00 0.00 H new ATOM 0 HB2 PRO A 62 3.937 -6.501 0.372 1.00 0.00 H new ATOM 0 HB3 PRO A 62 2.284 -6.234 -0.143 1.00 0.00 H new ATOM 0 HG2 PRO A 62 3.688 -8.820 0.274 1.00 0.00 H new ATOM 0 HG3 PRO A 62 1.966 -8.533 0.118 1.00 0.00 H new ATOM 0 HD2 PRO A 62 3.632 -9.701 -1.881 1.00 0.00 H new ATOM 0 HD3 PRO A 62 1.992 -9.137 -2.132 1.00 0.00 H new ATOM 994 N GLU A 63 6.026 -7.075 -1.990 1.00 0.00 N ATOM 995 CA GLU A 63 7.497 -6.830 -2.008 1.00 0.00 C ATOM 996 C GLU A 63 7.859 -5.879 -3.154 1.00 0.00 C ATOM 997 O GLU A 63 8.989 -5.447 -3.272 1.00 0.00 O ATOM 998 CB GLU A 63 8.230 -8.160 -2.214 1.00 0.00 C ATOM 999 CG GLU A 63 7.680 -9.213 -1.250 1.00 0.00 C ATOM 1000 CD GLU A 63 7.884 -8.747 0.191 1.00 0.00 C ATOM 1001 OE1 GLU A 63 8.932 -9.037 0.743 1.00 0.00 O ATOM 1002 OE2 GLU A 63 6.988 -8.109 0.717 1.00 0.00 O ATOM 0 H GLU A 63 5.752 -8.047 -2.132 1.00 0.00 H new ATOM 0 HA GLU A 63 7.793 -6.381 -1.060 1.00 0.00 H new ATOM 0 HB2 GLU A 63 8.107 -8.497 -3.243 1.00 0.00 H new ATOM 0 HB3 GLU A 63 9.299 -8.026 -2.048 1.00 0.00 H new ATOM 0 HG2 GLU A 63 6.620 -9.378 -1.443 1.00 0.00 H new ATOM 0 HG3 GLU A 63 8.185 -10.166 -1.410 1.00 0.00 H new ATOM 1009 N VAL A 64 6.923 -5.564 -4.009 1.00 0.00 N ATOM 1010 CA VAL A 64 7.232 -4.658 -5.160 1.00 0.00 C ATOM 1011 C VAL A 64 6.940 -3.206 -4.778 1.00 0.00 C ATOM 1012 O VAL A 64 7.633 -2.297 -5.190 1.00 0.00 O ATOM 1013 CB VAL A 64 6.352 -5.040 -6.353 1.00 0.00 C ATOM 1014 CG1 VAL A 64 6.761 -4.214 -7.575 1.00 0.00 C ATOM 1015 CG2 VAL A 64 6.529 -6.529 -6.663 1.00 0.00 C ATOM 0 H VAL A 64 5.959 -5.893 -3.963 1.00 0.00 H new ATOM 0 HA VAL A 64 8.286 -4.761 -5.419 1.00 0.00 H new ATOM 0 HB VAL A 64 5.308 -4.840 -6.112 1.00 0.00 H new ATOM 0 HG11 VAL A 64 6.134 -4.486 -8.424 1.00 0.00 H new ATOM 0 HG12 VAL A 64 6.635 -3.154 -7.356 1.00 0.00 H new ATOM 0 HG13 VAL A 64 7.805 -4.413 -7.816 1.00 0.00 H new ATOM 0 HG21 VAL A 64 5.902 -6.801 -7.512 1.00 0.00 H new ATOM 0 HG22 VAL A 64 7.573 -6.729 -6.904 1.00 0.00 H new ATOM 0 HG23 VAL A 64 6.238 -7.119 -5.794 1.00 0.00 H new ATOM 1025 N ILE A 65 5.920 -2.977 -3.998 1.00 0.00 N ATOM 1026 CA ILE A 65 5.580 -1.578 -3.601 1.00 0.00 C ATOM 1027 C ILE A 65 6.379 -1.182 -2.352 1.00 0.00 C ATOM 1028 O ILE A 65 6.531 -0.014 -2.058 1.00 0.00 O ATOM 1029 CB ILE A 65 4.077 -1.494 -3.306 1.00 0.00 C ATOM 1030 CG1 ILE A 65 3.277 -1.876 -4.573 1.00 0.00 C ATOM 1031 CG2 ILE A 65 3.724 -0.067 -2.875 1.00 0.00 C ATOM 1032 CD1 ILE A 65 1.893 -2.418 -4.182 1.00 0.00 C ATOM 0 H ILE A 65 5.306 -3.697 -3.617 1.00 0.00 H new ATOM 0 HA ILE A 65 5.833 -0.895 -4.412 1.00 0.00 H new ATOM 0 HB ILE A 65 3.822 -2.186 -2.503 1.00 0.00 H new ATOM 0 HG12 ILE A 65 3.166 -1.005 -5.218 1.00 0.00 H new ATOM 0 HG13 ILE A 65 3.822 -2.628 -5.144 1.00 0.00 H new ATOM 0 HG21 ILE A 65 2.656 -0.004 -2.665 1.00 0.00 H new ATOM 0 HG22 ILE A 65 4.286 0.192 -1.978 1.00 0.00 H new ATOM 0 HG23 ILE A 65 3.978 0.628 -3.675 1.00 0.00 H new ATOM 0 HD11 ILE A 65 1.339 -2.684 -5.082 1.00 0.00 H new ATOM 0 HD12 ILE A 65 2.012 -3.302 -3.555 1.00 0.00 H new ATOM 0 HD13 ILE A 65 1.345 -1.654 -3.631 1.00 0.00 H new ATOM 1044 N TRP A 66 6.901 -2.141 -1.614 1.00 0.00 N ATOM 1045 CA TRP A 66 7.703 -1.804 -0.388 1.00 0.00 C ATOM 1046 C TRP A 66 8.931 -2.725 -0.274 1.00 0.00 C ATOM 1047 O TRP A 66 8.986 -3.548 0.617 1.00 0.00 O ATOM 1048 CB TRP A 66 6.833 -1.987 0.858 1.00 0.00 C ATOM 1049 CG TRP A 66 5.749 -0.958 0.873 1.00 0.00 C ATOM 1050 CD1 TRP A 66 5.905 0.333 1.256 1.00 0.00 C ATOM 1051 CD2 TRP A 66 4.352 -1.110 0.498 1.00 0.00 C ATOM 1052 NE1 TRP A 66 4.691 0.987 1.130 1.00 0.00 N ATOM 1053 CE2 TRP A 66 3.701 0.143 0.667 1.00 0.00 C ATOM 1054 CE3 TRP A 66 3.591 -2.202 0.026 1.00 0.00 C ATOM 1055 CZ2 TRP A 66 2.338 0.306 0.376 1.00 0.00 C ATOM 1056 CZ3 TRP A 66 2.218 -2.044 -0.269 1.00 0.00 C ATOM 1057 CH2 TRP A 66 1.594 -0.792 -0.093 1.00 0.00 C ATOM 0 H TRP A 66 6.806 -3.138 -1.807 1.00 0.00 H new ATOM 0 HA TRP A 66 8.037 -0.769 -0.468 1.00 0.00 H new ATOM 0 HB2 TRP A 66 6.398 -2.987 0.866 1.00 0.00 H new ATOM 0 HB3 TRP A 66 7.444 -1.898 1.756 1.00 0.00 H new ATOM 0 HD1 TRP A 66 6.826 0.779 1.603 1.00 0.00 H new ATOM 0 HE1 TRP A 66 4.546 1.972 1.352 1.00 0.00 H new ATOM 0 HE3 TRP A 66 4.062 -3.164 -0.110 1.00 0.00 H new ATOM 0 HZ2 TRP A 66 1.864 1.267 0.511 1.00 0.00 H new ATOM 0 HZ3 TRP A 66 1.645 -2.885 -0.630 1.00 0.00 H new ATOM 0 HH2 TRP A 66 0.544 -0.676 -0.318 1.00 0.00 H new ATOM 1068 N PRO A 67 9.886 -2.567 -1.165 1.00 0.00 N ATOM 1069 CA PRO A 67 11.110 -3.392 -1.146 1.00 0.00 C ATOM 1070 C PRO A 67 12.055 -2.929 -0.018 1.00 0.00 C ATOM 1071 O PRO A 67 12.794 -3.714 0.543 1.00 0.00 O ATOM 1072 CB PRO A 67 11.759 -3.149 -2.528 1.00 0.00 C ATOM 1073 CG PRO A 67 11.029 -1.932 -3.170 1.00 0.00 C ATOM 1074 CD PRO A 67 9.828 -1.581 -2.262 1.00 0.00 C ATOM 0 HA PRO A 67 10.899 -4.446 -0.964 1.00 0.00 H new ATOM 0 HB2 PRO A 67 12.825 -2.947 -2.423 1.00 0.00 H new ATOM 0 HB3 PRO A 67 11.663 -4.032 -3.159 1.00 0.00 H new ATOM 0 HG2 PRO A 67 11.705 -1.082 -3.258 1.00 0.00 H new ATOM 0 HG3 PRO A 67 10.690 -2.175 -4.177 1.00 0.00 H new ATOM 0 HD2 PRO A 67 9.903 -0.562 -1.883 1.00 0.00 H new ATOM 0 HD3 PRO A 67 8.886 -1.650 -2.807 1.00 0.00 H new