USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 473 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 Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.0756 X(o=-0.076,f=-0.18) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.0688 X(o=-0.069,f=0) USER MOD Single : A 28 LYS NZ :NH3+ -103:sc= -0.121 (180deg=-1.39!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 30:sc= -1.43 USER MOD Single : A 36 LYS NZ :NH3+ -179:sc= -0.539 (180deg=-0.551) USER MOD Single : A 37 GLN : amide:sc= 0.193 K(o=0.19,f=-0.89) USER MOD Single : A 40 GLN : amide:sc=-0.00354 K(o=-0.0035,f=-0.91) USER MOD Single : A 41 ASN : amide:sc= -0.184 K(o=-0.18,f=-2.1!) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 HIS : no HD1:sc= -0.698 X(o=-0.7,f=-0.29) USER MOD Single : A 48 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 7.020 -8.918 -8.126 1.00 0.00 N ATOM 60 CA GLY A 7 5.925 -8.400 -7.326 1.00 0.00 C ATOM 61 C GLY A 7 4.571 -8.858 -7.831 1.00 0.00 C ATOM 62 O GLY A 7 4.482 -9.561 -8.837 1.00 0.00 O ATOM 0 HA2 GLY A 7 6.051 -8.721 -6.292 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.961 -7.311 -7.329 1.00 0.00 H new ATOM 66 N ARG A 8 3.514 -8.460 -7.130 1.00 0.00 N ATOM 67 CA ARG A 8 2.159 -8.836 -7.511 1.00 0.00 C ATOM 68 C ARG A 8 1.301 -7.599 -7.763 1.00 0.00 C ATOM 69 O ARG A 8 1.429 -6.577 -7.087 1.00 0.00 O ATOM 70 CB ARG A 8 1.520 -9.699 -6.421 1.00 0.00 C ATOM 71 CG ARG A 8 2.122 -11.091 -6.316 1.00 0.00 C ATOM 72 CD ARG A 8 1.326 -11.971 -5.365 1.00 0.00 C ATOM 73 NE ARG A 8 2.148 -13.027 -4.780 1.00 0.00 N ATOM 74 CZ ARG A 8 1.654 -14.029 -4.061 1.00 0.00 C ATOM 75 NH1 ARG A 8 0.349 -14.112 -3.842 1.00 0.00 N ATOM 76 NH2 ARG A 8 2.466 -14.952 -3.561 1.00 0.00 N ATOM 0 H ARG A 8 3.571 -7.877 -6.295 1.00 0.00 H new ATOM 0 HA ARG A 8 2.216 -9.412 -8.435 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.625 -9.194 -5.461 1.00 0.00 H new ATOM 0 HB3 ARG A 8 0.452 -9.788 -6.619 1.00 0.00 H new ATOM 0 HG2 ARG A 8 2.150 -11.552 -7.303 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.153 -11.018 -5.969 1.00 0.00 H new ATOM 0 HD2 ARG A 8 0.905 -11.357 -4.569 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.488 -12.418 -5.900 1.00 0.00 H new ATOM 0 HE ARG A 8 3.156 -12.993 -4.932 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.279 -13.405 -4.226 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.027 -14.882 -3.290 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.470 -14.892 -3.729 1.00 0.00 H new ATOM 0 HH22 ARG A 8 2.086 -15.721 -3.009 1.00 0.00 H new ATOM 90 N PRO A 9 0.407 -7.691 -8.758 1.00 0.00 N ATOM 91 CA PRO A 9 -0.489 -6.589 -9.122 1.00 0.00 C ATOM 92 C PRO A 9 -1.551 -6.331 -8.059 1.00 0.00 C ATOM 93 O PRO A 9 -2.193 -7.260 -7.571 1.00 0.00 O ATOM 94 CB PRO A 9 -1.138 -7.073 -10.421 1.00 0.00 C ATOM 95 CG PRO A 9 -1.067 -8.559 -10.349 1.00 0.00 C ATOM 96 CD PRO A 9 0.201 -8.878 -9.605 1.00 0.00 C ATOM 0 HA PRO A 9 0.046 -5.645 -9.224 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.169 -6.729 -10.500 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.607 -6.693 -11.294 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.936 -8.967 -9.832 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.055 -8.998 -11.347 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.100 -9.785 -9.009 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.037 -9.036 -10.286 1.00 0.00 H new ATOM 104 N ALA A 10 -1.733 -5.062 -7.706 1.00 0.00 N ATOM 105 CA ALA A 10 -2.720 -4.682 -6.703 1.00 0.00 C ATOM 106 C ALA A 10 -3.323 -3.317 -7.016 1.00 0.00 C ATOM 107 O ALA A 10 -2.647 -2.437 -7.549 1.00 0.00 O ATOM 108 CB ALA A 10 -2.091 -4.679 -5.318 1.00 0.00 C ATOM 0 H ALA A 10 -1.210 -4.280 -8.100 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.524 -5.418 -6.723 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.840 -4.393 -4.579 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.715 -5.676 -5.087 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.267 -3.966 -5.294 1.00 0.00 H new ATOM 114 N ARG A 11 -4.599 -3.148 -6.683 1.00 0.00 N ATOM 115 CA ARG A 11 -5.293 -1.890 -6.931 1.00 0.00 C ATOM 116 C ARG A 11 -5.692 -1.222 -5.618 1.00 0.00 C ATOM 117 O ARG A 11 -6.284 -1.853 -4.744 1.00 0.00 O ATOM 118 CB ARG A 11 -6.534 -2.129 -7.792 1.00 0.00 C ATOM 119 CG ARG A 11 -7.068 -0.869 -8.453 1.00 0.00 C ATOM 120 CD ARG A 11 -8.307 -1.160 -9.287 1.00 0.00 C ATOM 121 NE ARG A 11 -8.750 0.013 -10.036 1.00 0.00 N ATOM 122 CZ ARG A 11 -9.762 -0.004 -10.896 1.00 0.00 C ATOM 123 NH1 ARG A 11 -10.433 -1.126 -11.113 1.00 0.00 N ATOM 124 NH2 ARG A 11 -10.106 1.104 -11.540 1.00 0.00 N ATOM 0 H ARG A 11 -5.173 -3.866 -6.241 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.612 -1.227 -7.464 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.295 -2.861 -8.564 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.318 -2.564 -7.172 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.308 -0.129 -7.689 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.295 -0.434 -9.087 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.094 -1.974 -9.980 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -9.112 -1.499 -8.635 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.255 0.893 -9.891 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.173 -1.980 -10.619 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.210 -1.136 -11.774 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -9.593 1.970 -11.375 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -10.883 1.090 -12.200 1.00 0.00 H new ATOM 138 N ALA A 12 -5.362 0.059 -5.488 1.00 0.00 N ATOM 139 CA ALA A 12 -5.686 0.813 -4.284 1.00 0.00 C ATOM 140 C ALA A 12 -7.177 1.128 -4.218 1.00 0.00 C ATOM 141 O ALA A 12 -7.674 1.984 -4.950 1.00 0.00 O ATOM 142 CB ALA A 12 -4.871 2.096 -4.228 1.00 0.00 C ATOM 0 H ALA A 12 -4.870 0.596 -6.202 1.00 0.00 H new ATOM 0 HA ALA A 12 -5.432 0.197 -3.421 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.124 2.649 -3.323 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.809 1.852 -4.219 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.096 2.708 -5.102 1.00 0.00 H new ATOM 148 N LYS A 13 -7.887 0.430 -3.338 1.00 0.00 N ATOM 149 CA LYS A 13 -9.321 0.635 -3.176 1.00 0.00 C ATOM 150 C LYS A 13 -9.612 2.021 -2.612 1.00 0.00 C ATOM 151 O LYS A 13 -10.555 2.690 -3.036 1.00 0.00 O ATOM 152 CB LYS A 13 -9.909 -0.437 -2.255 1.00 0.00 C ATOM 153 CG LYS A 13 -9.855 -1.838 -2.839 1.00 0.00 C ATOM 154 CD LYS A 13 -10.993 -2.702 -2.323 1.00 0.00 C ATOM 155 CE LYS A 13 -10.813 -3.039 -0.850 1.00 0.00 C ATOM 156 NZ LYS A 13 -12.026 -3.683 -0.276 1.00 0.00 N ATOM 0 H LYS A 13 -7.492 -0.283 -2.725 1.00 0.00 H new ATOM 0 HA LYS A 13 -9.788 0.557 -4.158 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.369 -0.426 -1.308 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.946 -0.185 -2.034 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.904 -1.782 -3.926 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.902 -2.302 -2.586 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.940 -2.181 -2.465 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -11.045 -3.623 -2.904 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.958 -3.705 -0.732 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.588 -2.129 -0.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.863 -3.897 0.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -12.837 -3.038 -0.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -12.227 -4.565 -0.789 1.00 0.00 H new ATOM 170 N PHE A 14 -8.797 2.449 -1.654 1.00 0.00 N ATOM 171 CA PHE A 14 -8.967 3.756 -1.031 1.00 0.00 C ATOM 172 C PHE A 14 -7.651 4.530 -1.023 1.00 0.00 C ATOM 173 O PHE A 14 -6.581 3.957 -1.225 1.00 0.00 O ATOM 174 CB PHE A 14 -9.489 3.600 0.398 1.00 0.00 C ATOM 175 CG PHE A 14 -10.616 2.616 0.521 1.00 0.00 C ATOM 176 CD1 PHE A 14 -11.929 3.019 0.337 1.00 0.00 C ATOM 177 CD2 PHE A 14 -10.363 1.286 0.819 1.00 0.00 C ATOM 178 CE1 PHE A 14 -12.968 2.115 0.450 1.00 0.00 C ATOM 179 CE2 PHE A 14 -11.399 0.378 0.932 1.00 0.00 C ATOM 180 CZ PHE A 14 -12.703 0.793 0.747 1.00 0.00 C ATOM 0 H PHE A 14 -8.011 1.909 -1.292 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.695 4.318 -1.616 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.669 3.284 1.043 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.824 4.571 0.762 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -12.143 4.051 0.103 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -9.345 0.956 0.964 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -13.987 2.443 0.306 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -11.189 -0.655 1.165 1.00 0.00 H new ATOM 0 HZ PHE A 14 -13.514 0.085 0.834 1.00 0.00 H new ATOM 190 N ASP A 15 -7.741 5.834 -0.788 1.00 0.00 N ATOM 191 CA ASP A 15 -6.559 6.687 -0.752 1.00 0.00 C ATOM 192 C ASP A 15 -5.785 6.490 0.547 1.00 0.00 C ATOM 193 O ASP A 15 -6.329 6.659 1.638 1.00 0.00 O ATOM 194 CB ASP A 15 -6.959 8.156 -0.904 1.00 0.00 C ATOM 195 CG ASP A 15 -7.400 8.774 0.408 1.00 0.00 C ATOM 196 OD1 ASP A 15 -8.567 8.564 0.800 1.00 0.00 O ATOM 197 OD2 ASP A 15 -6.579 9.469 1.043 1.00 0.00 O ATOM 0 H ASP A 15 -8.620 6.324 -0.620 1.00 0.00 H new ATOM 0 HA ASP A 15 -5.914 6.406 -1.584 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.116 8.720 -1.303 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -7.768 8.236 -1.630 1.00 0.00 H new ATOM 202 N PHE A 16 -4.512 6.130 0.423 1.00 0.00 N ATOM 203 CA PHE A 16 -3.663 5.907 1.587 1.00 0.00 C ATOM 204 C PHE A 16 -2.649 7.036 1.746 1.00 0.00 C ATOM 205 O PHE A 16 -2.154 7.584 0.761 1.00 0.00 O ATOM 206 CB PHE A 16 -2.935 4.566 1.465 1.00 0.00 C ATOM 207 CG PHE A 16 -2.109 4.221 2.671 1.00 0.00 C ATOM 208 CD1 PHE A 16 -2.710 3.756 3.829 1.00 0.00 C ATOM 209 CD2 PHE A 16 -0.730 4.361 2.646 1.00 0.00 C ATOM 210 CE1 PHE A 16 -1.953 3.437 4.941 1.00 0.00 C ATOM 211 CE2 PHE A 16 0.032 4.043 3.754 1.00 0.00 C ATOM 212 CZ PHE A 16 -0.580 3.582 4.903 1.00 0.00 C ATOM 0 H PHE A 16 -4.045 5.986 -0.473 1.00 0.00 H new ATOM 0 HA PHE A 16 -4.300 5.888 2.471 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -3.669 3.777 1.299 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.289 4.591 0.587 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -3.783 3.641 3.864 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -0.246 4.723 1.751 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -2.434 3.075 5.838 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.106 4.155 3.721 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.014 3.335 5.770 1.00 0.00 H new ATOM 222 N LYS A 17 -2.346 7.380 2.993 1.00 0.00 N ATOM 223 CA LYS A 17 -1.391 8.443 3.283 1.00 0.00 C ATOM 224 C LYS A 17 -0.225 7.916 4.113 1.00 0.00 C ATOM 225 O LYS A 17 -0.370 7.652 5.307 1.00 0.00 O ATOM 226 CB LYS A 17 -2.083 9.588 4.026 1.00 0.00 C ATOM 227 CG LYS A 17 -1.292 10.885 4.016 1.00 0.00 C ATOM 228 CD LYS A 17 -1.835 11.878 5.030 1.00 0.00 C ATOM 229 CE LYS A 17 -0.875 13.037 5.245 1.00 0.00 C ATOM 230 NZ LYS A 17 -1.582 14.268 5.694 1.00 0.00 N ATOM 0 H LYS A 17 -2.748 6.938 3.819 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.000 8.815 2.336 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.060 9.764 3.576 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.258 9.287 5.059 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.245 10.675 4.236 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.327 11.326 3.020 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.797 12.260 4.688 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.013 11.371 5.978 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.128 12.756 5.987 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.341 13.243 4.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.892 15.035 5.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -2.278 14.551 4.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.071 14.080 6.592 1.00 0.00 H new ATOM 244 N ALA A 18 0.930 7.766 3.474 1.00 0.00 N ATOM 245 CA ALA A 18 2.122 7.274 4.155 1.00 0.00 C ATOM 246 C ALA A 18 2.629 8.287 5.175 1.00 0.00 C ATOM 247 O ALA A 18 3.078 9.374 4.813 1.00 0.00 O ATOM 248 CB ALA A 18 3.211 6.949 3.144 1.00 0.00 C ATOM 0 H ALA A 18 1.066 7.978 2.486 1.00 0.00 H new ATOM 0 HA ALA A 18 1.855 6.363 4.690 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.095 6.583 3.666 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.852 6.183 2.457 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.467 7.848 2.584 1.00 0.00 H new ATOM 254 N GLN A 19 2.553 7.923 6.452 1.00 0.00 N ATOM 255 CA GLN A 19 3.004 8.803 7.524 1.00 0.00 C ATOM 256 C GLN A 19 4.469 9.184 7.336 1.00 0.00 C ATOM 257 O GLN A 19 4.847 10.344 7.504 1.00 0.00 O ATOM 258 CB GLN A 19 2.811 8.126 8.882 1.00 0.00 C ATOM 259 CG GLN A 19 1.407 8.278 9.444 1.00 0.00 C ATOM 260 CD GLN A 19 1.118 9.690 9.916 1.00 0.00 C ATOM 261 OE1 GLN A 19 1.882 10.266 10.690 1.00 0.00 O ATOM 262 NE2 GLN A 19 0.009 10.254 9.452 1.00 0.00 N ATOM 0 H GLN A 19 2.184 7.026 6.769 1.00 0.00 H new ATOM 0 HA GLN A 19 2.404 9.713 7.490 1.00 0.00 H new ATOM 0 HB2 GLN A 19 3.042 7.065 8.786 1.00 0.00 H new ATOM 0 HB3 GLN A 19 3.525 8.544 9.592 1.00 0.00 H new ATOM 0 HG2 GLN A 19 0.682 7.999 8.680 1.00 0.00 H new ATOM 0 HG3 GLN A 19 1.276 7.587 10.276 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -0.596 9.739 8.812 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -0.238 11.202 9.736 1.00 0.00 H new ATOM 271 N THR A 20 5.291 8.199 6.986 1.00 0.00 N ATOM 272 CA THR A 20 6.715 8.431 6.776 1.00 0.00 C ATOM 273 C THR A 20 7.256 7.552 5.655 1.00 0.00 C ATOM 274 O THR A 20 6.546 6.695 5.126 1.00 0.00 O ATOM 275 CB THR A 20 7.523 8.161 8.060 1.00 0.00 C ATOM 276 OG1 THR A 20 7.184 6.875 8.591 1.00 0.00 O ATOM 277 CG2 THR A 20 7.253 9.234 9.104 1.00 0.00 C ATOM 0 H THR A 20 4.995 7.234 6.842 1.00 0.00 H new ATOM 0 HA THR A 20 6.827 9.479 6.498 1.00 0.00 H new ATOM 0 HB THR A 20 8.583 8.181 7.807 1.00 0.00 H new ATOM 0 HG1 THR A 20 7.703 6.710 9.406 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.834 9.023 10.002 1.00 0.00 H new ATOM 0 HG22 THR A 20 7.539 10.208 8.707 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.192 9.241 9.352 1.00 0.00 H new ATOM 285 N LEU A 21 8.516 7.768 5.295 1.00 0.00 N ATOM 286 CA LEU A 21 9.153 6.994 4.236 1.00 0.00 C ATOM 287 C LEU A 21 8.827 5.510 4.374 1.00 0.00 C ATOM 288 O LEU A 21 8.458 4.851 3.402 1.00 0.00 O ATOM 289 CB LEU A 21 10.669 7.200 4.267 1.00 0.00 C ATOM 290 CG LEU A 21 11.183 8.497 3.642 1.00 0.00 C ATOM 291 CD1 LEU A 21 10.831 8.553 2.164 1.00 0.00 C ATOM 292 CD2 LEU A 21 10.614 9.704 4.374 1.00 0.00 C ATOM 0 H LEU A 21 9.117 8.473 5.721 1.00 0.00 H new ATOM 0 HA LEU A 21 8.764 7.345 3.280 1.00 0.00 H new ATOM 0 HB2 LEU A 21 10.999 7.165 5.305 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.140 6.361 3.754 1.00 0.00 H new ATOM 0 HG LEU A 21 12.269 8.518 3.737 1.00 0.00 H new ATOM 0 HD11 LEU A 21 11.205 9.483 1.736 1.00 0.00 H new ATOM 0 HD12 LEU A 21 11.287 7.707 1.649 1.00 0.00 H new ATOM 0 HD13 LEU A 21 9.748 8.509 2.046 1.00 0.00 H new ATOM 0 HD21 LEU A 21 10.991 10.618 3.916 1.00 0.00 H new ATOM 0 HD22 LEU A 21 9.526 9.688 4.311 1.00 0.00 H new ATOM 0 HD23 LEU A 21 10.917 9.671 5.420 1.00 0.00 H new ATOM 304 N LYS A 22 8.965 4.990 5.589 1.00 0.00 N ATOM 305 CA LYS A 22 8.682 3.585 5.857 1.00 0.00 C ATOM 306 C LYS A 22 7.442 3.125 5.098 1.00 0.00 C ATOM 307 O LYS A 22 7.432 2.048 4.502 1.00 0.00 O ATOM 308 CB LYS A 22 8.486 3.361 7.359 1.00 0.00 C ATOM 309 CG LYS A 22 8.484 1.896 7.759 1.00 0.00 C ATOM 310 CD LYS A 22 8.519 1.730 9.269 1.00 0.00 C ATOM 311 CE LYS A 22 8.207 0.300 9.681 1.00 0.00 C ATOM 312 NZ LYS A 22 8.114 0.156 11.160 1.00 0.00 N ATOM 0 H LYS A 22 9.271 5.521 6.404 1.00 0.00 H new ATOM 0 HA LYS A 22 9.534 2.997 5.516 1.00 0.00 H new ATOM 0 HB2 LYS A 22 9.279 3.876 7.901 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.543 3.814 7.666 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.594 1.410 7.359 1.00 0.00 H new ATOM 0 HG3 LYS A 22 9.346 1.396 7.317 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.503 2.011 9.644 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.798 2.407 9.727 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.267 -0.012 9.226 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.982 -0.365 9.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.900 -0.833 11.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.019 0.429 11.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 7.358 0.771 11.522 1.00 0.00 H new ATOM 326 N GLU A 23 6.399 3.949 5.122 1.00 0.00 N ATOM 327 CA GLU A 23 5.155 3.625 4.434 1.00 0.00 C ATOM 328 C GLU A 23 5.115 4.267 3.050 1.00 0.00 C ATOM 329 O GLU A 23 5.884 5.183 2.756 1.00 0.00 O ATOM 330 CB GLU A 23 3.954 4.093 5.259 1.00 0.00 C ATOM 331 CG GLU A 23 3.495 3.079 6.294 1.00 0.00 C ATOM 332 CD GLU A 23 2.695 3.712 7.416 1.00 0.00 C ATOM 333 OE1 GLU A 23 1.534 4.102 7.169 1.00 0.00 O ATOM 334 OE2 GLU A 23 3.229 3.818 8.539 1.00 0.00 O ATOM 0 H GLU A 23 6.391 4.845 5.610 1.00 0.00 H new ATOM 0 HA GLU A 23 5.107 2.543 4.315 1.00 0.00 H new ATOM 0 HB2 GLU A 23 4.211 5.024 5.764 1.00 0.00 H new ATOM 0 HB3 GLU A 23 3.125 4.314 4.586 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.888 2.316 5.806 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.365 2.574 6.713 1.00 0.00 H new ATOM 341 N LEU A 24 4.215 3.779 2.204 1.00 0.00 N ATOM 342 CA LEU A 24 4.074 4.303 0.850 1.00 0.00 C ATOM 343 C LEU A 24 2.649 4.784 0.597 1.00 0.00 C ATOM 344 O LEU A 24 1.674 4.083 0.869 1.00 0.00 O ATOM 345 CB LEU A 24 4.453 3.232 -0.175 1.00 0.00 C ATOM 346 CG LEU A 24 4.258 3.610 -1.644 1.00 0.00 C ATOM 347 CD1 LEU A 24 5.482 4.340 -2.174 1.00 0.00 C ATOM 348 CD2 LEU A 24 3.970 2.371 -2.479 1.00 0.00 C ATOM 0 H LEU A 24 3.572 3.021 2.432 1.00 0.00 H new ATOM 0 HA LEU A 24 4.748 5.153 0.744 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.500 2.968 -0.024 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.866 2.337 0.030 1.00 0.00 H new ATOM 0 HG LEU A 24 3.401 4.280 -1.717 1.00 0.00 H new ATOM 0 HD11 LEU A 24 5.325 4.601 -3.221 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.643 5.248 -1.594 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.356 3.695 -2.088 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.834 2.658 -3.522 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.807 1.677 -2.400 1.00 0.00 H new ATOM 0 HD23 LEU A 24 3.063 1.889 -2.114 1.00 0.00 H new ATOM 360 N PRO A 25 2.523 6.007 0.062 1.00 0.00 N ATOM 361 CA PRO A 25 1.220 6.608 -0.242 1.00 0.00 C ATOM 362 C PRO A 25 0.522 5.918 -1.409 1.00 0.00 C ATOM 363 O PRO A 25 1.174 5.364 -2.296 1.00 0.00 O ATOM 364 CB PRO A 25 1.572 8.052 -0.607 1.00 0.00 C ATOM 365 CG PRO A 25 2.982 7.989 -1.085 1.00 0.00 C ATOM 366 CD PRO A 25 3.641 6.898 -0.288 1.00 0.00 C ATOM 0 HA PRO A 25 0.526 6.523 0.594 1.00 0.00 H new ATOM 0 HB2 PRO A 25 0.908 8.438 -1.381 1.00 0.00 H new ATOM 0 HB3 PRO A 25 1.475 8.713 0.254 1.00 0.00 H new ATOM 0 HG2 PRO A 25 3.023 7.772 -2.152 1.00 0.00 H new ATOM 0 HG3 PRO A 25 3.488 8.943 -0.934 1.00 0.00 H new ATOM 0 HD2 PRO A 25 4.402 6.378 -0.871 1.00 0.00 H new ATOM 0 HD3 PRO A 25 4.134 7.292 0.601 1.00 0.00 H new ATOM 374 N LEU A 26 -0.805 5.956 -1.404 1.00 0.00 N ATOM 375 CA LEU A 26 -1.592 5.335 -2.464 1.00 0.00 C ATOM 376 C LEU A 26 -2.848 6.150 -2.759 1.00 0.00 C ATOM 377 O LEU A 26 -3.372 6.838 -1.883 1.00 0.00 O ATOM 378 CB LEU A 26 -1.978 3.908 -2.071 1.00 0.00 C ATOM 379 CG LEU A 26 -0.827 2.995 -1.646 1.00 0.00 C ATOM 380 CD1 LEU A 26 -1.361 1.745 -0.965 1.00 0.00 C ATOM 381 CD2 LEU A 26 0.033 2.626 -2.846 1.00 0.00 C ATOM 0 H LEU A 26 -1.359 6.410 -0.678 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.980 5.304 -3.366 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.696 3.959 -1.252 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.490 3.446 -2.915 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.205 3.535 -0.932 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.528 1.107 -0.670 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.932 2.028 -0.081 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.006 1.202 -1.655 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.847 1.976 -2.524 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.577 2.105 -3.584 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.446 3.532 -3.290 1.00 0.00 H new ATOM 393 N GLN A 27 -3.325 6.065 -3.996 1.00 0.00 N ATOM 394 CA GLN A 27 -4.520 6.794 -4.405 1.00 0.00 C ATOM 395 C GLN A 27 -5.613 5.834 -4.862 1.00 0.00 C ATOM 396 O GLN A 27 -5.331 4.727 -5.322 1.00 0.00 O ATOM 397 CB GLN A 27 -4.185 7.776 -5.529 1.00 0.00 C ATOM 398 CG GLN A 27 -3.581 9.081 -5.037 1.00 0.00 C ATOM 399 CD GLN A 27 -2.661 9.721 -6.059 1.00 0.00 C ATOM 400 OE1 GLN A 27 -2.903 10.839 -6.514 1.00 0.00 O ATOM 401 NE2 GLN A 27 -1.599 9.012 -6.425 1.00 0.00 N ATOM 0 H GLN A 27 -2.903 5.499 -4.732 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.888 7.351 -3.543 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.489 7.301 -6.220 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.093 7.995 -6.092 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.382 9.777 -4.789 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.024 8.896 -4.118 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.438 8.089 -6.021 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -0.944 9.390 -7.110 1.00 0.00 H new ATOM 410 N LYS A 28 -6.864 6.264 -4.732 1.00 0.00 N ATOM 411 CA LYS A 28 -8.001 5.444 -5.132 1.00 0.00 C ATOM 412 C LYS A 28 -7.902 5.057 -6.604 1.00 0.00 C ATOM 413 O LYS A 28 -8.267 5.834 -7.486 1.00 0.00 O ATOM 414 CB LYS A 28 -9.311 6.193 -4.877 1.00 0.00 C ATOM 415 CG LYS A 28 -10.550 5.336 -5.073 1.00 0.00 C ATOM 416 CD LYS A 28 -11.822 6.131 -4.831 1.00 0.00 C ATOM 417 CE LYS A 28 -12.143 6.231 -3.348 1.00 0.00 C ATOM 418 NZ LYS A 28 -11.499 7.417 -2.720 1.00 0.00 N ATOM 0 H LYS A 28 -7.116 7.177 -4.352 1.00 0.00 H new ATOM 0 HA LYS A 28 -7.988 4.533 -4.534 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -9.305 6.581 -3.858 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.364 7.052 -5.545 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.559 4.934 -6.086 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.516 4.485 -4.392 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.712 7.132 -5.249 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -12.653 5.657 -5.353 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -13.223 6.290 -3.213 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.808 5.325 -2.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.666 7.113 -2.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.204 8.085 -3.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.176 7.883 -2.083 1.00 0.00 H new ATOM 432 N GLY A 29 -7.407 3.851 -6.863 1.00 0.00 N ATOM 433 CA GLY A 29 -7.271 3.382 -8.230 1.00 0.00 C ATOM 434 C GLY A 29 -5.838 3.437 -8.722 1.00 0.00 C ATOM 435 O GLY A 29 -5.585 3.761 -9.882 1.00 0.00 O ATOM 0 H GLY A 29 -7.098 3.190 -6.151 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.636 2.357 -8.297 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -7.900 3.988 -8.883 1.00 0.00 H new ATOM 439 N ASP A 30 -4.898 3.122 -7.837 1.00 0.00 N ATOM 440 CA ASP A 30 -3.483 3.138 -8.187 1.00 0.00 C ATOM 441 C ASP A 30 -2.910 1.724 -8.198 1.00 0.00 C ATOM 442 O ASP A 30 -3.008 0.996 -7.209 1.00 0.00 O ATOM 443 CB ASP A 30 -2.702 4.010 -7.203 1.00 0.00 C ATOM 444 CG ASP A 30 -2.748 5.480 -7.570 1.00 0.00 C ATOM 445 OD1 ASP A 30 -3.780 5.924 -8.114 1.00 0.00 O ATOM 446 OD2 ASP A 30 -1.751 6.187 -7.311 1.00 0.00 O ATOM 0 H ASP A 30 -5.091 2.853 -6.872 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.387 3.558 -9.188 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -3.109 3.876 -6.201 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -1.664 3.678 -7.173 1.00 0.00 H new ATOM 451 N ILE A 31 -2.314 1.341 -9.322 1.00 0.00 N ATOM 452 CA ILE A 31 -1.727 0.014 -9.462 1.00 0.00 C ATOM 453 C ILE A 31 -0.317 -0.026 -8.882 1.00 0.00 C ATOM 454 O ILE A 31 0.509 0.840 -9.169 1.00 0.00 O ATOM 455 CB ILE A 31 -1.676 -0.427 -10.936 1.00 0.00 C ATOM 456 CG1 ILE A 31 -3.076 -0.387 -11.552 1.00 0.00 C ATOM 457 CG2 ILE A 31 -1.081 -1.822 -11.051 1.00 0.00 C ATOM 458 CD1 ILE A 31 -4.011 -1.439 -10.997 1.00 0.00 C ATOM 0 H ILE A 31 -2.225 1.931 -10.149 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.366 -0.674 -8.908 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.038 0.266 -11.485 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.510 0.599 -11.384 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.993 -0.519 -12.631 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -1.052 -2.120 -12.099 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.069 -1.821 -10.646 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -1.695 -2.527 -10.491 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -4.985 -1.351 -11.479 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -3.599 -2.430 -11.189 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.124 -1.295 -9.922 1.00 0.00 H new ATOM 470 N VAL A 32 -0.048 -1.039 -8.064 1.00 0.00 N ATOM 471 CA VAL A 32 1.263 -1.195 -7.446 1.00 0.00 C ATOM 472 C VAL A 32 1.719 -2.649 -7.482 1.00 0.00 C ATOM 473 O VAL A 32 0.915 -3.557 -7.695 1.00 0.00 O ATOM 474 CB VAL A 32 1.256 -0.707 -5.985 1.00 0.00 C ATOM 475 CG1 VAL A 32 0.892 0.769 -5.916 1.00 0.00 C ATOM 476 CG2 VAL A 32 0.296 -1.540 -5.150 1.00 0.00 C ATOM 0 H VAL A 32 -0.721 -1.764 -7.814 1.00 0.00 H new ATOM 0 HA VAL A 32 1.959 -0.585 -8.022 1.00 0.00 H new ATOM 0 HB VAL A 32 2.259 -0.829 -5.575 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.892 1.096 -4.876 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.622 1.350 -6.479 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -0.099 0.920 -6.343 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.304 -1.181 -4.121 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.711 -1.452 -5.557 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.606 -2.585 -5.173 1.00 0.00 H new ATOM 486 N TYR A 33 3.013 -2.863 -7.272 1.00 0.00 N ATOM 487 CA TYR A 33 3.576 -4.208 -7.282 1.00 0.00 C ATOM 488 C TYR A 33 4.121 -4.581 -5.907 1.00 0.00 C ATOM 489 O TYR A 33 5.082 -3.982 -5.425 1.00 0.00 O ATOM 490 CB TYR A 33 4.688 -4.309 -8.328 1.00 0.00 C ATOM 491 CG TYR A 33 4.190 -4.675 -9.708 1.00 0.00 C ATOM 492 CD1 TYR A 33 3.744 -5.960 -9.990 1.00 0.00 C ATOM 493 CD2 TYR A 33 4.164 -3.733 -10.730 1.00 0.00 C ATOM 494 CE1 TYR A 33 3.289 -6.298 -11.250 1.00 0.00 C ATOM 495 CE2 TYR A 33 3.709 -4.062 -11.993 1.00 0.00 C ATOM 496 CZ TYR A 33 3.273 -5.346 -12.247 1.00 0.00 C ATOM 497 OH TYR A 33 2.819 -5.678 -13.503 1.00 0.00 O ATOM 0 H TYR A 33 3.692 -2.123 -7.093 1.00 0.00 H new ATOM 0 HA TYR A 33 2.779 -4.906 -7.538 1.00 0.00 H new ATOM 0 HB2 TYR A 33 5.213 -3.355 -8.381 1.00 0.00 H new ATOM 0 HB3 TYR A 33 5.414 -5.054 -8.003 1.00 0.00 H new ATOM 0 HD1 TYR A 33 3.753 -6.708 -9.211 1.00 0.00 H new ATOM 0 HD2 TYR A 33 4.505 -2.727 -10.534 1.00 0.00 H new ATOM 0 HE1 TYR A 33 2.948 -7.302 -11.453 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.695 -3.318 -12.776 1.00 0.00 H new ATOM 0 HH TYR A 33 2.872 -4.894 -14.088 1.00 0.00 H new ATOM 507 N ILE A 34 3.499 -5.575 -5.282 1.00 0.00 N ATOM 508 CA ILE A 34 3.922 -6.030 -3.963 1.00 0.00 C ATOM 509 C ILE A 34 5.066 -7.032 -4.068 1.00 0.00 C ATOM 510 O ILE A 34 4.879 -8.158 -4.530 1.00 0.00 O ATOM 511 CB ILE A 34 2.757 -6.677 -3.191 1.00 0.00 C ATOM 512 CG1 ILE A 34 1.605 -5.682 -3.034 1.00 0.00 C ATOM 513 CG2 ILE A 34 3.230 -7.166 -1.830 1.00 0.00 C ATOM 514 CD1 ILE A 34 0.253 -6.342 -2.884 1.00 0.00 C ATOM 0 H ILE A 34 2.701 -6.080 -5.667 1.00 0.00 H new ATOM 0 HA ILE A 34 4.263 -5.149 -3.419 1.00 0.00 H new ATOM 0 HB ILE A 34 2.397 -7.535 -3.759 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.793 -5.055 -2.162 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.584 -5.023 -3.902 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.395 -7.621 -1.297 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.021 -7.904 -1.963 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.613 -6.324 -1.254 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.516 -5.577 -2.777 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.043 -6.946 -3.766 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.255 -6.979 -2.000 1.00 0.00 H new ATOM 526 N TYR A 35 6.251 -6.617 -3.634 1.00 0.00 N ATOM 527 CA TYR A 35 7.427 -7.478 -3.680 1.00 0.00 C ATOM 528 C TYR A 35 7.389 -8.511 -2.558 1.00 0.00 C ATOM 529 O TYR A 35 7.607 -9.701 -2.786 1.00 0.00 O ATOM 530 CB TYR A 35 8.703 -6.640 -3.574 1.00 0.00 C ATOM 531 CG TYR A 35 8.778 -5.522 -4.588 1.00 0.00 C ATOM 532 CD1 TYR A 35 8.627 -5.777 -5.946 1.00 0.00 C ATOM 533 CD2 TYR A 35 9.000 -4.210 -4.189 1.00 0.00 C ATOM 534 CE1 TYR A 35 8.697 -4.758 -6.876 1.00 0.00 C ATOM 535 CE2 TYR A 35 9.070 -3.184 -5.112 1.00 0.00 C ATOM 536 CZ TYR A 35 8.918 -3.463 -6.454 1.00 0.00 C ATOM 537 OH TYR A 35 8.987 -2.445 -7.377 1.00 0.00 O ATOM 0 H TYR A 35 6.423 -5.689 -3.246 1.00 0.00 H new ATOM 0 HA TYR A 35 7.424 -8.004 -4.635 1.00 0.00 H new ATOM 0 HB2 TYR A 35 8.767 -6.216 -2.572 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.567 -7.292 -3.700 1.00 0.00 H new ATOM 0 HD1 TYR A 35 8.452 -6.789 -6.280 1.00 0.00 H new ATOM 0 HD2 TYR A 35 9.120 -3.988 -3.139 1.00 0.00 H new ATOM 0 HE1 TYR A 35 8.579 -4.974 -7.928 1.00 0.00 H new ATOM 0 HE2 TYR A 35 9.243 -2.170 -4.784 1.00 0.00 H new ATOM 0 HH TYR A 35 8.424 -2.664 -8.148 1.00 0.00 H new ATOM 547 N LYS A 36 7.110 -8.048 -1.345 1.00 0.00 N ATOM 548 CA LYS A 36 7.041 -8.929 -0.185 1.00 0.00 C ATOM 549 C LYS A 36 5.864 -8.558 0.711 1.00 0.00 C ATOM 550 O LYS A 36 5.242 -7.511 0.531 1.00 0.00 O ATOM 551 CB LYS A 36 8.345 -8.860 0.612 1.00 0.00 C ATOM 552 CG LYS A 36 8.516 -7.565 1.388 1.00 0.00 C ATOM 553 CD LYS A 36 9.904 -7.460 1.997 1.00 0.00 C ATOM 554 CE LYS A 36 9.920 -6.507 3.183 1.00 0.00 C ATOM 555 NZ LYS A 36 9.414 -7.157 4.424 1.00 0.00 N ATOM 0 H LYS A 36 6.928 -7.066 -1.139 1.00 0.00 H new ATOM 0 HA LYS A 36 6.895 -9.948 -0.542 1.00 0.00 H new ATOM 0 HB2 LYS A 36 8.380 -9.698 1.308 1.00 0.00 H new ATOM 0 HB3 LYS A 36 9.186 -8.978 -0.072 1.00 0.00 H new ATOM 0 HG2 LYS A 36 8.343 -6.717 0.725 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.766 -7.511 2.177 1.00 0.00 H new ATOM 0 HD2 LYS A 36 10.238 -8.447 2.317 1.00 0.00 H new ATOM 0 HD3 LYS A 36 10.609 -7.114 1.241 1.00 0.00 H new ATOM 0 HE2 LYS A 36 10.937 -6.150 3.349 1.00 0.00 H new ATOM 0 HE3 LYS A 36 9.309 -5.634 2.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 9.425 -6.470 5.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 8.441 -7.490 4.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 10.022 -7.965 4.665 1.00 0.00 H new ATOM 569 N GLN A 37 5.565 -9.421 1.677 1.00 0.00 N ATOM 570 CA GLN A 37 4.464 -9.182 2.601 1.00 0.00 C ATOM 571 C GLN A 37 4.984 -8.742 3.966 1.00 0.00 C ATOM 572 O GLN A 37 5.653 -9.507 4.661 1.00 0.00 O ATOM 573 CB GLN A 37 3.611 -10.444 2.749 1.00 0.00 C ATOM 574 CG GLN A 37 2.407 -10.261 3.658 1.00 0.00 C ATOM 575 CD GLN A 37 1.480 -11.461 3.648 1.00 0.00 C ATOM 576 OE1 GLN A 37 1.795 -12.498 3.063 1.00 0.00 O ATOM 577 NE2 GLN A 37 0.330 -11.327 4.298 1.00 0.00 N ATOM 0 H GLN A 37 6.070 -10.292 1.839 1.00 0.00 H new ATOM 0 HA GLN A 37 3.848 -8.381 2.192 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.267 -10.758 1.763 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.233 -11.249 3.141 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.750 -10.080 4.677 1.00 0.00 H new ATOM 0 HG3 GLN A 37 1.853 -9.376 3.346 1.00 0.00 H new ATOM 0 HE21 GLN A 37 0.110 -10.450 4.769 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -0.333 -12.102 4.326 1.00 0.00 H new ATOM 586 N ILE A 38 4.672 -7.507 4.342 1.00 0.00 N ATOM 587 CA ILE A 38 5.107 -6.967 5.624 1.00 0.00 C ATOM 588 C ILE A 38 4.398 -7.660 6.782 1.00 0.00 C ATOM 589 O ILE A 38 5.041 -8.187 7.690 1.00 0.00 O ATOM 590 CB ILE A 38 4.849 -5.451 5.713 1.00 0.00 C ATOM 591 CG1 ILE A 38 5.576 -4.721 4.581 1.00 0.00 C ATOM 592 CG2 ILE A 38 5.293 -4.916 7.066 1.00 0.00 C ATOM 593 CD1 ILE A 38 7.074 -4.646 4.775 1.00 0.00 C ATOM 0 H ILE A 38 4.120 -6.861 3.777 1.00 0.00 H new ATOM 0 HA ILE A 38 6.179 -7.150 5.696 1.00 0.00 H new ATOM 0 HB ILE A 38 3.779 -5.273 5.608 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.365 -5.227 3.639 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.178 -3.710 4.497 1.00 0.00 H new ATOM 0 HG21 ILE A 38 5.104 -3.844 7.113 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.735 -5.418 7.857 1.00 0.00 H new ATOM 0 HG23 ILE A 38 6.359 -5.103 7.199 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.524 -4.116 3.935 1.00 0.00 H new ATOM 0 HD12 ILE A 38 7.295 -4.114 5.700 1.00 0.00 H new ATOM 0 HD13 ILE A 38 7.485 -5.654 4.829 1.00 0.00 H new ATOM 605 N ASP A 39 3.070 -7.657 6.743 1.00 0.00 N ATOM 606 CA ASP A 39 2.273 -8.289 7.788 1.00 0.00 C ATOM 607 C ASP A 39 1.010 -8.914 7.204 1.00 0.00 C ATOM 608 O ASP A 39 0.746 -8.801 6.008 1.00 0.00 O ATOM 609 CB ASP A 39 1.901 -7.267 8.863 1.00 0.00 C ATOM 610 CG ASP A 39 1.701 -7.904 10.224 1.00 0.00 C ATOM 611 OD1 ASP A 39 2.712 -8.246 10.872 1.00 0.00 O ATOM 612 OD2 ASP A 39 0.534 -8.063 10.640 1.00 0.00 O ATOM 0 H ASP A 39 2.523 -7.224 5.999 1.00 0.00 H new ATOM 0 HA ASP A 39 2.872 -9.079 8.241 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.685 -6.513 8.930 1.00 0.00 H new ATOM 0 HB3 ASP A 39 0.987 -6.751 8.569 1.00 0.00 H new ATOM 617 N GLN A 40 0.234 -9.575 8.058 1.00 0.00 N ATOM 618 CA GLN A 40 -1.000 -10.220 7.625 1.00 0.00 C ATOM 619 C GLN A 40 -1.953 -9.208 6.999 1.00 0.00 C ATOM 620 O GLN A 40 -2.807 -9.564 6.189 1.00 0.00 O ATOM 621 CB GLN A 40 -1.679 -10.914 8.808 1.00 0.00 C ATOM 622 CG GLN A 40 -2.040 -9.968 9.942 1.00 0.00 C ATOM 623 CD GLN A 40 -3.090 -10.545 10.871 1.00 0.00 C ATOM 624 OE1 GLN A 40 -3.399 -11.736 10.814 1.00 0.00 O ATOM 625 NE2 GLN A 40 -3.645 -9.702 11.734 1.00 0.00 N ATOM 0 H GLN A 40 0.438 -9.678 9.052 1.00 0.00 H new ATOM 0 HA GLN A 40 -0.746 -10.966 6.872 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.584 -11.410 8.457 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -1.018 -11.691 9.191 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -1.143 -9.734 10.515 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -2.405 -9.030 9.525 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -3.359 -8.723 11.747 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -4.357 -10.033 12.384 1.00 0.00 H new ATOM 634 N ASN A 41 -1.800 -7.944 7.380 1.00 0.00 N ATOM 635 CA ASN A 41 -2.648 -6.879 6.856 1.00 0.00 C ATOM 636 C ASN A 41 -1.805 -5.756 6.260 1.00 0.00 C ATOM 637 O ASN A 41 -2.251 -4.612 6.172 1.00 0.00 O ATOM 638 CB ASN A 41 -3.548 -6.325 7.961 1.00 0.00 C ATOM 639 CG ASN A 41 -4.860 -7.078 8.070 1.00 0.00 C ATOM 640 OD1 ASN A 41 -5.308 -7.709 7.112 1.00 0.00 O ATOM 641 ND2 ASN A 41 -5.483 -7.015 9.242 1.00 0.00 N ATOM 0 H ASN A 41 -1.097 -7.632 8.050 1.00 0.00 H new ATOM 0 HA ASN A 41 -3.271 -7.300 6.067 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -3.022 -6.377 8.914 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.752 -5.272 7.766 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.369 -7.502 9.375 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -5.075 -6.480 10.008 1.00 0.00 H new ATOM 648 N TRP A 42 -0.586 -6.091 5.853 1.00 0.00 N ATOM 649 CA TRP A 42 0.320 -5.110 5.265 1.00 0.00 C ATOM 650 C TRP A 42 1.062 -5.701 4.072 1.00 0.00 C ATOM 651 O TRP A 42 1.160 -6.921 3.932 1.00 0.00 O ATOM 652 CB TRP A 42 1.321 -4.618 6.312 1.00 0.00 C ATOM 653 CG TRP A 42 0.731 -3.644 7.286 1.00 0.00 C ATOM 654 CD1 TRP A 42 0.141 -3.936 8.482 1.00 0.00 C ATOM 655 CD2 TRP A 42 0.674 -2.220 7.145 1.00 0.00 C ATOM 656 NE1 TRP A 42 -0.280 -2.780 9.094 1.00 0.00 N ATOM 657 CE2 TRP A 42 0.036 -1.713 8.295 1.00 0.00 C ATOM 658 CE3 TRP A 42 1.101 -1.324 6.162 1.00 0.00 C ATOM 659 CZ2 TRP A 42 -0.185 -0.352 8.484 1.00 0.00 C ATOM 660 CZ3 TRP A 42 0.880 0.027 6.351 1.00 0.00 C ATOM 661 CH2 TRP A 42 0.243 0.503 7.505 1.00 0.00 C ATOM 0 H TRP A 42 -0.202 -7.034 5.919 1.00 0.00 H new ATOM 0 HA TRP A 42 -0.275 -4.266 4.917 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.714 -5.475 6.859 1.00 0.00 H new ATOM 0 HB3 TRP A 42 2.164 -4.149 5.806 1.00 0.00 H new ATOM 0 HD1 TRP A 42 0.023 -4.930 8.888 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -0.751 -2.725 9.997 1.00 0.00 H new ATOM 0 HE3 TRP A 42 1.595 -1.681 5.270 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -0.677 0.016 9.372 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.204 0.728 5.596 1.00 0.00 H new ATOM 0 HH2 TRP A 42 0.087 1.565 7.624 1.00 0.00 H new ATOM 672 N TYR A 43 1.583 -4.831 3.215 1.00 0.00 N ATOM 673 CA TYR A 43 2.315 -5.268 2.032 1.00 0.00 C ATOM 674 C TYR A 43 3.438 -4.292 1.694 1.00 0.00 C ATOM 675 O TYR A 43 3.508 -3.195 2.247 1.00 0.00 O ATOM 676 CB TYR A 43 1.366 -5.402 0.840 1.00 0.00 C ATOM 677 CG TYR A 43 0.569 -6.687 0.842 1.00 0.00 C ATOM 678 CD1 TYR A 43 1.202 -7.921 0.928 1.00 0.00 C ATOM 679 CD2 TYR A 43 -0.818 -6.668 0.760 1.00 0.00 C ATOM 680 CE1 TYR A 43 0.478 -9.097 0.930 1.00 0.00 C ATOM 681 CE2 TYR A 43 -1.550 -7.839 0.762 1.00 0.00 C ATOM 682 CZ TYR A 43 -0.898 -9.051 0.847 1.00 0.00 C ATOM 683 OH TYR A 43 -1.623 -10.221 0.850 1.00 0.00 O ATOM 0 H TYR A 43 1.512 -3.819 3.317 1.00 0.00 H new ATOM 0 HA TYR A 43 2.756 -6.241 2.249 1.00 0.00 H new ATOM 0 HB2 TYR A 43 0.677 -4.557 0.838 1.00 0.00 H new ATOM 0 HB3 TYR A 43 1.944 -5.344 -0.082 1.00 0.00 H new ATOM 0 HD1 TYR A 43 2.279 -7.961 0.994 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.333 -5.721 0.694 1.00 0.00 H new ATOM 0 HE1 TYR A 43 0.986 -10.048 0.996 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -2.628 -7.806 0.697 1.00 0.00 H new ATOM 0 HH TYR A 43 -2.579 -10.014 0.787 1.00 0.00 H new ATOM 693 N GLU A 44 4.314 -4.700 0.782 1.00 0.00 N ATOM 694 CA GLU A 44 5.435 -3.862 0.371 1.00 0.00 C ATOM 695 C GLU A 44 5.601 -3.883 -1.146 1.00 0.00 C ATOM 696 O GLU A 44 5.755 -4.943 -1.751 1.00 0.00 O ATOM 697 CB GLU A 44 6.726 -4.333 1.043 1.00 0.00 C ATOM 698 CG GLU A 44 7.978 -3.681 0.479 1.00 0.00 C ATOM 699 CD GLU A 44 9.201 -3.924 1.342 1.00 0.00 C ATOM 700 OE1 GLU A 44 9.202 -3.480 2.509 1.00 0.00 O ATOM 701 OE2 GLU A 44 10.157 -4.559 0.849 1.00 0.00 O ATOM 0 H GLU A 44 4.270 -5.605 0.314 1.00 0.00 H new ATOM 0 HA GLU A 44 5.225 -2.839 0.683 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.667 -4.124 2.111 1.00 0.00 H new ATOM 0 HB3 GLU A 44 6.809 -5.414 0.934 1.00 0.00 H new ATOM 0 HG2 GLU A 44 8.163 -4.066 -0.524 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.813 -2.608 0.383 1.00 0.00 H new ATOM 708 N GLY A 45 5.568 -2.701 -1.755 1.00 0.00 N ATOM 709 CA GLY A 45 5.715 -2.605 -3.196 1.00 0.00 C ATOM 710 C GLY A 45 6.343 -1.295 -3.628 1.00 0.00 C ATOM 711 O GLY A 45 6.971 -0.606 -2.825 1.00 0.00 O ATOM 0 H GLY A 45 5.442 -1.809 -1.277 1.00 0.00 H new ATOM 0 HA2 GLY A 45 6.328 -3.433 -3.552 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.737 -2.708 -3.666 1.00 0.00 H new ATOM 715 N GLU A 46 6.175 -0.951 -4.901 1.00 0.00 N ATOM 716 CA GLU A 46 6.733 0.284 -5.439 1.00 0.00 C ATOM 717 C GLU A 46 5.644 1.139 -6.081 1.00 0.00 C ATOM 718 O GLU A 46 4.577 0.639 -6.439 1.00 0.00 O ATOM 719 CB GLU A 46 7.824 -0.027 -6.465 1.00 0.00 C ATOM 720 CG GLU A 46 8.566 1.204 -6.958 1.00 0.00 C ATOM 721 CD GLU A 46 9.717 0.861 -7.883 1.00 0.00 C ATOM 722 OE1 GLU A 46 10.704 0.264 -7.405 1.00 0.00 O ATOM 723 OE2 GLU A 46 9.630 1.189 -9.085 1.00 0.00 O ATOM 0 H GLU A 46 5.657 -1.510 -5.579 1.00 0.00 H new ATOM 0 HA GLU A 46 7.171 0.844 -4.613 1.00 0.00 H new ATOM 0 HB2 GLU A 46 8.540 -0.719 -6.022 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.374 -0.535 -7.318 1.00 0.00 H new ATOM 0 HG2 GLU A 46 7.868 1.859 -7.480 1.00 0.00 H new ATOM 0 HG3 GLU A 46 8.947 1.761 -6.102 1.00 0.00 H new ATOM 730 N HIS A 47 5.921 2.431 -6.223 1.00 0.00 N ATOM 731 CA HIS A 47 4.966 3.357 -6.821 1.00 0.00 C ATOM 732 C HIS A 47 5.654 4.652 -7.240 1.00 0.00 C ATOM 733 O HIS A 47 6.196 5.377 -6.405 1.00 0.00 O ATOM 734 CB HIS A 47 3.834 3.661 -5.839 1.00 0.00 C ATOM 735 CG HIS A 47 2.646 4.312 -6.478 1.00 0.00 C ATOM 736 ND1 HIS A 47 2.250 5.602 -6.190 1.00 0.00 N ATOM 737 CD2 HIS A 47 1.767 3.846 -7.395 1.00 0.00 C ATOM 738 CE1 HIS A 47 1.178 5.899 -6.902 1.00 0.00 C ATOM 739 NE2 HIS A 47 0.864 4.851 -7.642 1.00 0.00 N ATOM 0 H HIS A 47 6.799 2.861 -5.932 1.00 0.00 H new ATOM 0 HA HIS A 47 4.548 2.885 -7.710 1.00 0.00 H new ATOM 0 HB2 HIS A 47 3.517 2.733 -5.363 1.00 0.00 H new ATOM 0 HB3 HIS A 47 4.213 4.310 -5.050 1.00 0.00 H new ATOM 0 HD2 HIS A 47 1.774 2.866 -7.848 1.00 0.00 H new ATOM 0 HE1 HIS A 47 0.648 6.840 -6.882 1.00 0.00 H new ATOM 0 HE2 HIS A 47 0.079 4.797 -8.291 1.00 0.00 H new ATOM 748 N HIS A 48 5.629 4.938 -8.538 1.00 0.00 N ATOM 749 CA HIS A 48 6.251 6.146 -9.067 1.00 0.00 C ATOM 750 C HIS A 48 7.695 6.267 -8.591 1.00 0.00 C ATOM 751 O HIS A 48 8.152 7.352 -8.233 1.00 0.00 O ATOM 752 CB HIS A 48 5.456 7.382 -8.642 1.00 0.00 C ATOM 753 CG HIS A 48 5.573 8.528 -9.600 1.00 0.00 C ATOM 754 ND1 HIS A 48 4.605 9.501 -9.731 1.00 0.00 N ATOM 755 CD2 HIS A 48 6.554 8.854 -10.474 1.00 0.00 C ATOM 756 CE1 HIS A 48 4.984 10.375 -10.646 1.00 0.00 C ATOM 757 NE2 HIS A 48 6.164 10.006 -11.112 1.00 0.00 N ATOM 0 H HIS A 48 5.185 4.349 -9.243 1.00 0.00 H new ATOM 0 HA HIS A 48 6.250 6.079 -10.155 1.00 0.00 H new ATOM 0 HB2 HIS A 48 4.405 7.111 -8.540 1.00 0.00 H new ATOM 0 HB3 HIS A 48 5.799 7.704 -7.659 1.00 0.00 H new ATOM 0 HD2 HIS A 48 7.472 8.310 -10.639 1.00 0.00 H new ATOM 0 HE1 HIS A 48 4.424 11.244 -10.960 1.00 0.00 H new ATOM 0 HE2 HIS A 48 6.698 10.497 -11.829 1.00 0.00 H new ATOM 766 N GLY A 49 8.409 5.145 -8.590 1.00 0.00 N ATOM 767 CA GLY A 49 9.793 5.148 -8.155 1.00 0.00 C ATOM 768 C GLY A 49 9.930 5.324 -6.656 1.00 0.00 C ATOM 769 O GLY A 49 10.882 5.943 -6.181 1.00 0.00 O ATOM 0 H GLY A 49 8.053 4.235 -8.883 1.00 0.00 H new ATOM 0 HA2 GLY A 49 10.266 4.212 -8.452 1.00 0.00 H new ATOM 0 HA3 GLY A 49 10.328 5.951 -8.662 1.00 0.00 H new ATOM 773 N ARG A 50 8.976 4.779 -5.908 1.00 0.00 N ATOM 774 CA ARG A 50 8.993 4.881 -4.454 1.00 0.00 C ATOM 775 C ARG A 50 8.567 3.564 -3.811 1.00 0.00 C ATOM 776 O ARG A 50 7.481 3.051 -4.083 1.00 0.00 O ATOM 777 CB ARG A 50 8.069 6.009 -3.990 1.00 0.00 C ATOM 778 CG ARG A 50 8.096 6.240 -2.488 1.00 0.00 C ATOM 779 CD ARG A 50 7.262 7.449 -2.095 1.00 0.00 C ATOM 780 NE ARG A 50 7.723 8.669 -2.753 1.00 0.00 N ATOM 781 CZ ARG A 50 7.341 9.037 -3.971 1.00 0.00 C ATOM 782 NH1 ARG A 50 6.496 8.283 -4.660 1.00 0.00 N ATOM 783 NH2 ARG A 50 7.804 10.161 -4.502 1.00 0.00 N ATOM 0 H ARG A 50 8.182 4.262 -6.285 1.00 0.00 H new ATOM 0 HA ARG A 50 10.013 5.104 -4.143 1.00 0.00 H new ATOM 0 HB2 ARG A 50 8.354 6.932 -4.496 1.00 0.00 H new ATOM 0 HB3 ARG A 50 7.048 5.780 -4.295 1.00 0.00 H new ATOM 0 HG2 ARG A 50 7.719 5.355 -1.976 1.00 0.00 H new ATOM 0 HG3 ARG A 50 9.125 6.384 -2.159 1.00 0.00 H new ATOM 0 HD2 ARG A 50 6.219 7.269 -2.354 1.00 0.00 H new ATOM 0 HD3 ARG A 50 7.304 7.582 -1.014 1.00 0.00 H new ATOM 0 HE ARG A 50 8.374 9.272 -2.250 1.00 0.00 H new ATOM 0 HH11 ARG A 50 6.138 7.418 -4.255 1.00 0.00 H new ATOM 0 HH12 ARG A 50 6.204 8.568 -5.595 1.00 0.00 H new ATOM 0 HH21 ARG A 50 8.454 10.744 -3.975 1.00 0.00 H new ATOM 0 HH22 ARG A 50 7.510 10.442 -5.437 1.00 0.00 H new ATOM 797 N VAL A 51 9.430 3.022 -2.958 1.00 0.00 N ATOM 798 CA VAL A 51 9.143 1.766 -2.276 1.00 0.00 C ATOM 799 C VAL A 51 8.800 2.002 -0.809 1.00 0.00 C ATOM 800 O VAL A 51 9.395 2.854 -0.151 1.00 0.00 O ATOM 801 CB VAL A 51 10.336 0.795 -2.362 1.00 0.00 C ATOM 802 CG1 VAL A 51 10.034 -0.492 -1.610 1.00 0.00 C ATOM 803 CG2 VAL A 51 10.682 0.505 -3.815 1.00 0.00 C ATOM 0 H VAL A 51 10.333 3.433 -2.723 1.00 0.00 H new ATOM 0 HA VAL A 51 8.285 1.322 -2.780 1.00 0.00 H new ATOM 0 HB VAL A 51 11.200 1.266 -1.893 1.00 0.00 H new ATOM 0 HG11 VAL A 51 10.889 -1.165 -1.682 1.00 0.00 H new ATOM 0 HG12 VAL A 51 9.839 -0.264 -0.562 1.00 0.00 H new ATOM 0 HG13 VAL A 51 9.157 -0.971 -2.046 1.00 0.00 H new ATOM 0 HG21 VAL A 51 11.527 -0.182 -3.858 1.00 0.00 H new ATOM 0 HG22 VAL A 51 9.822 0.054 -4.311 1.00 0.00 H new ATOM 0 HG23 VAL A 51 10.945 1.435 -4.319 1.00 0.00 H new ATOM 813 N GLY A 52 7.834 1.241 -0.303 1.00 0.00 N ATOM 814 CA GLY A 52 7.428 1.383 1.083 1.00 0.00 C ATOM 815 C GLY A 52 6.501 0.271 1.532 1.00 0.00 C ATOM 816 O GLY A 52 6.592 -0.857 1.046 1.00 0.00 O ATOM 0 H GLY A 52 7.326 0.529 -0.828 1.00 0.00 H new ATOM 0 HA2 GLY A 52 8.313 1.393 1.719 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.930 2.343 1.216 1.00 0.00 H new ATOM 820 N ILE A 53 5.607 0.588 2.463 1.00 0.00 N ATOM 821 CA ILE A 53 4.660 -0.394 2.977 1.00 0.00 C ATOM 822 C ILE A 53 3.250 0.184 3.041 1.00 0.00 C ATOM 823 O ILE A 53 3.068 1.383 3.250 1.00 0.00 O ATOM 824 CB ILE A 53 5.065 -0.886 4.379 1.00 0.00 C ATOM 825 CG1 ILE A 53 4.922 0.244 5.401 1.00 0.00 C ATOM 826 CG2 ILE A 53 6.491 -1.415 4.363 1.00 0.00 C ATOM 827 CD1 ILE A 53 4.730 -0.245 6.820 1.00 0.00 C ATOM 0 H ILE A 53 5.519 1.516 2.876 1.00 0.00 H new ATOM 0 HA ILE A 53 4.674 -1.238 2.287 1.00 0.00 H new ATOM 0 HB ILE A 53 4.400 -1.699 4.669 1.00 0.00 H new ATOM 0 HG12 ILE A 53 5.810 0.875 5.360 1.00 0.00 H new ATOM 0 HG13 ILE A 53 4.074 0.869 5.123 1.00 0.00 H new ATOM 0 HG21 ILE A 53 6.763 -1.759 5.361 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.563 -2.246 3.661 1.00 0.00 H new ATOM 0 HG23 ILE A 53 7.171 -0.620 4.056 1.00 0.00 H new ATOM 0 HD11 ILE A 53 4.636 0.610 7.490 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.826 -0.852 6.877 1.00 0.00 H new ATOM 0 HD13 ILE A 53 5.589 -0.846 7.117 1.00 0.00 H new ATOM 839 N PHE A 54 2.255 -0.678 2.861 1.00 0.00 N ATOM 840 CA PHE A 54 0.860 -0.254 2.899 1.00 0.00 C ATOM 841 C PHE A 54 -0.053 -1.421 3.263 1.00 0.00 C ATOM 842 O PHE A 54 0.249 -2.585 2.999 1.00 0.00 O ATOM 843 CB PHE A 54 0.445 0.330 1.547 1.00 0.00 C ATOM 844 CG PHE A 54 0.854 -0.519 0.377 1.00 0.00 C ATOM 845 CD1 PHE A 54 2.086 -0.338 -0.230 1.00 0.00 C ATOM 846 CD2 PHE A 54 0.006 -1.497 -0.116 1.00 0.00 C ATOM 847 CE1 PHE A 54 2.464 -1.117 -1.307 1.00 0.00 C ATOM 848 CE2 PHE A 54 0.378 -2.280 -1.193 1.00 0.00 C ATOM 849 CZ PHE A 54 1.610 -2.090 -1.789 1.00 0.00 C ATOM 0 H PHE A 54 2.388 -1.674 2.687 1.00 0.00 H new ATOM 0 HA PHE A 54 0.761 0.515 3.665 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -0.637 0.458 1.532 1.00 0.00 H new ATOM 0 HB3 PHE A 54 0.885 1.321 1.438 1.00 0.00 H new ATOM 0 HD1 PHE A 54 2.759 0.420 0.143 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -0.958 -1.650 0.347 1.00 0.00 H new ATOM 0 HE1 PHE A 54 3.427 -0.965 -1.772 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -0.293 -3.039 -1.568 1.00 0.00 H new ATOM 0 HZ PHE A 54 1.905 -2.701 -2.630 1.00 0.00 H new ATOM 859 N PRO A 55 -1.198 -1.104 3.885 1.00 0.00 N ATOM 860 CA PRO A 55 -2.180 -2.111 4.299 1.00 0.00 C ATOM 861 C PRO A 55 -2.888 -2.753 3.112 1.00 0.00 C ATOM 862 O PRO A 55 -3.089 -2.115 2.078 1.00 0.00 O ATOM 863 CB PRO A 55 -3.173 -1.311 5.146 1.00 0.00 C ATOM 864 CG PRO A 55 -3.059 0.087 4.644 1.00 0.00 C ATOM 865 CD PRO A 55 -1.624 0.263 4.231 1.00 0.00 C ATOM 0 HA PRO A 55 -1.714 -2.939 4.833 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -4.188 -1.691 5.031 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -2.928 -1.372 6.206 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -3.731 0.255 3.802 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -3.333 0.803 5.419 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -1.530 0.940 3.382 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -1.022 0.679 5.038 1.00 0.00 H new ATOM 873 N ARG A 56 -3.266 -4.017 3.267 1.00 0.00 N ATOM 874 CA ARG A 56 -3.952 -4.745 2.206 1.00 0.00 C ATOM 875 C ARG A 56 -5.397 -4.275 2.071 1.00 0.00 C ATOM 876 O ARG A 56 -5.888 -4.049 0.964 1.00 0.00 O ATOM 877 CB ARG A 56 -3.918 -6.249 2.486 1.00 0.00 C ATOM 878 CG ARG A 56 -4.876 -7.051 1.621 1.00 0.00 C ATOM 879 CD ARG A 56 -4.979 -8.493 2.093 1.00 0.00 C ATOM 880 NE ARG A 56 -5.911 -9.270 1.281 1.00 0.00 N ATOM 881 CZ ARG A 56 -6.150 -10.563 1.471 1.00 0.00 C ATOM 882 NH1 ARG A 56 -5.528 -11.220 2.440 1.00 0.00 N ATOM 883 NH2 ARG A 56 -7.013 -11.201 0.690 1.00 0.00 N ATOM 0 H ARG A 56 -3.109 -4.559 4.117 1.00 0.00 H new ATOM 0 HA ARG A 56 -3.434 -4.545 1.268 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -2.904 -6.617 2.328 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -4.159 -6.420 3.535 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -5.863 -6.588 1.644 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -4.538 -7.029 0.585 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -3.993 -8.957 2.057 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -5.303 -8.511 3.134 1.00 0.00 H new ATOM 0 HE ARG A 56 -6.406 -8.794 0.527 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -4.864 -10.733 3.042 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -5.713 -12.213 2.584 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -7.493 -10.699 -0.057 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -7.196 -12.194 0.836 1.00 0.00 H new ATOM 897 N THR A 57 -6.076 -4.130 3.205 1.00 0.00 N ATOM 898 CA THR A 57 -7.465 -3.688 3.213 1.00 0.00 C ATOM 899 C THR A 57 -7.659 -2.465 2.324 1.00 0.00 C ATOM 900 O THR A 57 -8.740 -2.248 1.778 1.00 0.00 O ATOM 901 CB THR A 57 -7.938 -3.352 4.640 1.00 0.00 C ATOM 902 OG1 THR A 57 -9.311 -2.946 4.617 1.00 0.00 O ATOM 903 CG2 THR A 57 -7.087 -2.246 5.246 1.00 0.00 C ATOM 0 H THR A 57 -5.686 -4.312 4.130 1.00 0.00 H new ATOM 0 HA THR A 57 -8.062 -4.513 2.824 1.00 0.00 H new ATOM 0 HB THR A 57 -7.834 -4.246 5.254 1.00 0.00 H new ATOM 0 HG1 THR A 57 -9.605 -2.735 5.528 1.00 0.00 H new ATOM 0 HG21 THR A 57 -7.440 -2.026 6.254 1.00 0.00 H new ATOM 0 HG22 THR A 57 -6.047 -2.569 5.288 1.00 0.00 H new ATOM 0 HG23 THR A 57 -7.164 -1.349 4.631 1.00 0.00 H new ATOM 911 N TYR A 58 -6.604 -1.670 2.183 1.00 0.00 N ATOM 912 CA TYR A 58 -6.659 -0.467 1.361 1.00 0.00 C ATOM 913 C TYR A 58 -6.577 -0.816 -0.122 1.00 0.00 C ATOM 914 O TYR A 58 -7.197 -0.162 -0.961 1.00 0.00 O ATOM 915 CB TYR A 58 -5.523 0.485 1.736 1.00 0.00 C ATOM 916 CG TYR A 58 -5.889 1.466 2.827 1.00 0.00 C ATOM 917 CD1 TYR A 58 -5.943 1.067 4.157 1.00 0.00 C ATOM 918 CD2 TYR A 58 -6.183 2.790 2.529 1.00 0.00 C ATOM 919 CE1 TYR A 58 -6.278 1.958 5.158 1.00 0.00 C ATOM 920 CE2 TYR A 58 -6.518 3.689 3.523 1.00 0.00 C ATOM 921 CZ TYR A 58 -6.564 3.269 4.835 1.00 0.00 C ATOM 922 OH TYR A 58 -6.898 4.161 5.828 1.00 0.00 O ATOM 0 H TYR A 58 -5.701 -1.837 2.627 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.613 0.026 1.547 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -4.662 -0.100 2.059 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -5.217 1.039 0.849 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -5.719 0.042 4.413 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -6.149 3.123 1.502 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -6.316 1.631 6.187 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -6.743 4.715 3.273 1.00 0.00 H new ATOM 0 HH TYR A 58 -7.068 5.042 5.433 1.00 0.00 H new ATOM 932 N ILE A 59 -5.806 -1.852 -0.437 1.00 0.00 N ATOM 933 CA ILE A 59 -5.643 -2.290 -1.817 1.00 0.00 C ATOM 934 C ILE A 59 -6.390 -3.595 -2.072 1.00 0.00 C ATOM 935 O ILE A 59 -7.000 -4.159 -1.164 1.00 0.00 O ATOM 936 CB ILE A 59 -4.158 -2.484 -2.175 1.00 0.00 C ATOM 937 CG1 ILE A 59 -3.570 -3.658 -1.389 1.00 0.00 C ATOM 938 CG2 ILE A 59 -3.375 -1.209 -1.896 1.00 0.00 C ATOM 939 CD1 ILE A 59 -3.723 -4.990 -2.089 1.00 0.00 C ATOM 0 H ILE A 59 -5.285 -2.403 0.245 1.00 0.00 H new ATOM 0 HA ILE A 59 -6.061 -1.505 -2.448 1.00 0.00 H new ATOM 0 HB ILE A 59 -4.083 -2.709 -3.239 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -2.511 -3.471 -1.209 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -4.054 -3.711 -0.414 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -2.327 -1.362 -2.154 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -3.781 -0.394 -2.495 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -3.455 -0.957 -0.839 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -3.284 -5.776 -1.475 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -4.781 -5.200 -2.245 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -3.214 -4.955 -3.052 1.00 0.00 H new ATOM 951 N GLU A 60 -6.335 -4.070 -3.312 1.00 0.00 N ATOM 952 CA GLU A 60 -7.006 -5.310 -3.685 1.00 0.00 C ATOM 953 C GLU A 60 -6.178 -6.092 -4.701 1.00 0.00 C ATOM 954 O GLU A 60 -5.978 -5.645 -5.831 1.00 0.00 O ATOM 955 CB GLU A 60 -8.392 -5.013 -4.261 1.00 0.00 C ATOM 956 CG GLU A 60 -9.059 -6.221 -4.897 1.00 0.00 C ATOM 957 CD GLU A 60 -9.741 -7.114 -3.880 1.00 0.00 C ATOM 958 OE1 GLU A 60 -9.054 -7.977 -3.293 1.00 0.00 O ATOM 959 OE2 GLU A 60 -10.961 -6.952 -3.671 1.00 0.00 O ATOM 0 H GLU A 60 -5.833 -3.616 -4.075 1.00 0.00 H new ATOM 0 HA GLU A 60 -7.116 -5.918 -2.787 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -9.033 -4.632 -3.466 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -8.305 -4.223 -5.006 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -9.793 -5.883 -5.628 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -8.312 -6.800 -5.440 1.00 0.00 H new ATOM 966 N LEU A 61 -5.700 -7.262 -4.291 1.00 0.00 N ATOM 967 CA LEU A 61 -4.893 -8.107 -5.165 1.00 0.00 C ATOM 968 C LEU A 61 -5.677 -8.508 -6.410 1.00 0.00 C ATOM 969 O LEU A 61 -6.739 -9.125 -6.316 1.00 0.00 O ATOM 970 CB LEU A 61 -4.432 -9.357 -4.414 1.00 0.00 C ATOM 971 CG LEU A 61 -3.266 -9.166 -3.444 1.00 0.00 C ATOM 972 CD1 LEU A 61 -3.303 -10.221 -2.350 1.00 0.00 C ATOM 973 CD2 LEU A 61 -1.940 -9.213 -4.188 1.00 0.00 C ATOM 0 H LEU A 61 -5.857 -7.647 -3.360 1.00 0.00 H new ATOM 0 HA LEU A 61 -4.019 -7.535 -5.477 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -5.280 -9.755 -3.857 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -4.149 -10.113 -5.147 1.00 0.00 H new ATOM 0 HG LEU A 61 -3.364 -8.186 -2.978 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -2.465 -10.069 -1.669 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -4.239 -10.140 -1.797 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -3.231 -11.212 -2.798 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -1.121 -9.075 -3.482 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -1.834 -10.179 -4.682 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -1.913 -8.419 -4.934 1.00 0.00 H new ATOM 985 N LEU A 62 -5.146 -8.156 -7.576 1.00 0.00 N ATOM 986 CA LEU A 62 -5.795 -8.481 -8.841 1.00 0.00 C ATOM 987 C LEU A 62 -5.530 -9.931 -9.233 1.00 0.00 C ATOM 988 O LEU A 62 -4.396 -10.406 -9.162 1.00 0.00 O ATOM 989 CB LEU A 62 -5.301 -7.545 -9.946 1.00 0.00 C ATOM 990 CG LEU A 62 -5.512 -6.050 -9.702 1.00 0.00 C ATOM 991 CD1 LEU A 62 -4.698 -5.228 -10.690 1.00 0.00 C ATOM 992 CD2 LEU A 62 -6.989 -5.697 -9.801 1.00 0.00 C ATOM 0 H LEU A 62 -4.268 -7.646 -7.671 1.00 0.00 H new ATOM 0 HA LEU A 62 -6.869 -8.349 -8.713 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -4.236 -7.722 -10.095 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -5.802 -7.816 -10.875 1.00 0.00 H new ATOM 0 HG LEU A 62 -5.169 -5.813 -8.695 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.861 -4.167 -10.501 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -3.640 -5.460 -10.571 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -5.010 -5.468 -11.707 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -7.121 -4.629 -9.625 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -7.357 -5.949 -10.796 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -7.548 -6.260 -9.054 1.00 0.00 H new