USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 382 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 117 THR OG1 : rot -69:sc= 0.975 USER MOD Set 1.2: A 127 CYS SG : rot 180:sc= 0.821 USER MOD Single : A 88 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 98 THR OG1 : rot 8:sc= 0.716 USER MOD Single : A 100 CYS SG : rot 180:sc= 0 USER MOD Single : A 102 TYR OH : rot 180:sc= 0.484 USER MOD Single : A 103 TYR OH : rot 30:sc= 0 USER MOD Single : A 106 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 119 GLN : amide:sc= 0 X(o=0,f=-0.059) USER MOD Single : A 121 TYR OH : rot 180:sc= 0 USER MOD Single : A 129 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 131 MET CE :methyl -173:sc= 0 (180deg=-0.0498) USER MOD Single : A 132 HIS : no HD1:sc= 0 X(o=0,f=-0.026) USER MOD Single : A 134 LYS NZ :NH3+ -107:sc= 0.06 (180deg=0) USER MOD Single : A 136 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 100 N PHE A 87 8.876 3.641 -2.072 1.00 0.00 N ATOM 101 CA PHE A 87 9.389 2.730 -1.045 1.00 0.00 C ATOM 102 C PHE A 87 10.445 3.373 -0.118 1.00 0.00 C ATOM 103 O PHE A 87 10.967 4.460 -0.387 1.00 0.00 O ATOM 104 CB PHE A 87 9.986 1.500 -1.747 1.00 0.00 C ATOM 105 CG PHE A 87 8.991 0.657 -2.526 1.00 0.00 C ATOM 106 CD1 PHE A 87 8.077 -0.166 -1.838 1.00 0.00 C ATOM 107 CD2 PHE A 87 8.988 0.673 -3.935 1.00 0.00 C ATOM 108 CE1 PHE A 87 7.165 -0.963 -2.554 1.00 0.00 C ATOM 109 CE2 PHE A 87 8.080 -0.130 -4.649 1.00 0.00 C ATOM 110 CZ PHE A 87 7.167 -0.948 -3.959 1.00 0.00 C ATOM 0 HA PHE A 87 8.554 2.455 -0.400 1.00 0.00 H new ATOM 0 HB2 PHE A 87 10.768 1.834 -2.429 1.00 0.00 H new ATOM 0 HB3 PHE A 87 10.464 0.870 -0.997 1.00 0.00 H new ATOM 0 HD1 PHE A 87 8.077 -0.185 -0.758 1.00 0.00 H new ATOM 0 HD2 PHE A 87 9.684 1.303 -4.468 1.00 0.00 H new ATOM 0 HE1 PHE A 87 6.462 -1.587 -2.023 1.00 0.00 H new ATOM 0 HE2 PHE A 87 8.084 -0.118 -5.729 1.00 0.00 H new ATOM 0 HZ PHE A 87 6.469 -1.563 -4.508 1.00 0.00 H new ATOM 120 N LYS A 88 10.800 2.658 0.958 1.00 0.00 N ATOM 121 CA LYS A 88 11.850 2.997 1.934 1.00 0.00 C ATOM 122 C LYS A 88 12.669 1.757 2.324 1.00 0.00 C ATOM 123 O LYS A 88 12.193 0.628 2.195 1.00 0.00 O ATOM 124 CB LYS A 88 11.187 3.660 3.157 1.00 0.00 C ATOM 125 CG LYS A 88 10.193 2.721 3.867 1.00 0.00 C ATOM 126 CD LYS A 88 9.376 3.391 4.971 1.00 0.00 C ATOM 127 CE LYS A 88 8.393 4.427 4.412 1.00 0.00 C ATOM 128 NZ LYS A 88 7.515 4.970 5.480 1.00 0.00 N ATOM 0 H LYS A 88 10.338 1.778 1.185 1.00 0.00 H new ATOM 0 HA LYS A 88 12.555 3.699 1.489 1.00 0.00 H new ATOM 0 HB2 LYS A 88 11.959 3.968 3.862 1.00 0.00 H new ATOM 0 HB3 LYS A 88 10.666 4.563 2.839 1.00 0.00 H new ATOM 0 HG2 LYS A 88 9.510 2.306 3.126 1.00 0.00 H new ATOM 0 HG3 LYS A 88 10.744 1.884 4.296 1.00 0.00 H new ATOM 0 HD2 LYS A 88 8.825 2.631 5.526 1.00 0.00 H new ATOM 0 HD3 LYS A 88 10.050 3.875 5.677 1.00 0.00 H new ATOM 0 HE2 LYS A 88 8.947 5.241 3.945 1.00 0.00 H new ATOM 0 HE3 LYS A 88 7.782 3.969 3.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 6.862 5.668 5.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 6.970 4.195 5.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 8.098 5.428 6.209 1.00 0.00 H new ATOM 142 N ALA A 89 13.895 1.954 2.809 1.00 0.00 N ATOM 143 CA ALA A 89 14.733 0.864 3.314 1.00 0.00 C ATOM 144 C ALA A 89 14.064 0.148 4.508 1.00 0.00 C ATOM 145 O ALA A 89 13.503 0.792 5.401 1.00 0.00 O ATOM 146 CB ALA A 89 16.110 1.428 3.682 1.00 0.00 C ATOM 0 H ALA A 89 14.336 2.872 2.863 1.00 0.00 H new ATOM 0 HA ALA A 89 14.857 0.110 2.537 1.00 0.00 H new ATOM 0 HB1 ALA A 89 16.743 0.625 4.060 1.00 0.00 H new ATOM 0 HB2 ALA A 89 16.571 1.868 2.798 1.00 0.00 H new ATOM 0 HB3 ALA A 89 15.997 2.192 4.451 1.00 0.00 H new ATOM 152 N GLY A 90 14.110 -1.186 4.518 1.00 0.00 N ATOM 153 CA GLY A 90 13.473 -2.035 5.531 1.00 0.00 C ATOM 154 C GLY A 90 11.975 -2.301 5.307 1.00 0.00 C ATOM 155 O GLY A 90 11.367 -3.021 6.101 1.00 0.00 O ATOM 0 H GLY A 90 14.604 -1.721 3.804 1.00 0.00 H new ATOM 0 HA2 GLY A 90 13.996 -2.991 5.563 1.00 0.00 H new ATOM 0 HA3 GLY A 90 13.602 -1.568 6.508 1.00 0.00 H new ATOM 159 N GLU A 91 11.359 -1.742 4.259 1.00 0.00 N ATOM 160 CA GLU A 91 9.960 -2.016 3.896 1.00 0.00 C ATOM 161 C GLU A 91 9.777 -3.446 3.356 1.00 0.00 C ATOM 162 O GLU A 91 10.622 -3.954 2.614 1.00 0.00 O ATOM 163 CB GLU A 91 9.486 -0.978 2.863 1.00 0.00 C ATOM 164 CG GLU A 91 7.992 -1.036 2.517 1.00 0.00 C ATOM 165 CD GLU A 91 7.100 -0.823 3.756 1.00 0.00 C ATOM 166 OE1 GLU A 91 6.833 -1.808 4.488 1.00 0.00 O ATOM 167 OE2 GLU A 91 6.675 0.330 4.009 1.00 0.00 O ATOM 0 H GLU A 91 11.819 -1.081 3.633 1.00 0.00 H new ATOM 0 HA GLU A 91 9.351 -1.937 4.797 1.00 0.00 H new ATOM 0 HB2 GLU A 91 9.717 0.018 3.240 1.00 0.00 H new ATOM 0 HB3 GLU A 91 10.060 -1.113 1.946 1.00 0.00 H new ATOM 0 HG2 GLU A 91 7.763 -0.275 1.771 1.00 0.00 H new ATOM 0 HG3 GLU A 91 7.762 -2.002 2.067 1.00 0.00 H new ATOM 174 N GLU A 92 8.660 -4.091 3.699 1.00 0.00 N ATOM 175 CA GLU A 92 8.311 -5.436 3.223 1.00 0.00 C ATOM 176 C GLU A 92 7.476 -5.384 1.932 1.00 0.00 C ATOM 177 O GLU A 92 6.656 -4.484 1.725 1.00 0.00 O ATOM 178 CB GLU A 92 7.565 -6.222 4.310 1.00 0.00 C ATOM 179 CG GLU A 92 8.472 -6.535 5.508 1.00 0.00 C ATOM 180 CD GLU A 92 7.737 -7.412 6.537 1.00 0.00 C ATOM 181 OE1 GLU A 92 6.981 -6.864 7.377 1.00 0.00 O ATOM 182 OE2 GLU A 92 7.918 -8.654 6.522 1.00 0.00 O ATOM 0 H GLU A 92 7.961 -3.690 4.324 1.00 0.00 H new ATOM 0 HA GLU A 92 9.244 -5.952 2.995 1.00 0.00 H new ATOM 0 HB2 GLU A 92 6.702 -5.647 4.647 1.00 0.00 H new ATOM 0 HB3 GLU A 92 7.184 -7.152 3.889 1.00 0.00 H new ATOM 0 HG2 GLU A 92 9.372 -7.046 5.165 1.00 0.00 H new ATOM 0 HG3 GLU A 92 8.793 -5.606 5.979 1.00 0.00 H new ATOM 189 N VAL A 93 7.692 -6.366 1.057 1.00 0.00 N ATOM 190 CA VAL A 93 7.178 -6.413 -0.319 1.00 0.00 C ATOM 191 C VAL A 93 6.909 -7.848 -0.783 1.00 0.00 C ATOM 192 O VAL A 93 7.435 -8.813 -0.226 1.00 0.00 O ATOM 193 CB VAL A 93 8.164 -5.739 -1.304 1.00 0.00 C ATOM 194 CG1 VAL A 93 8.189 -4.217 -1.131 1.00 0.00 C ATOM 195 CG2 VAL A 93 9.605 -6.263 -1.205 1.00 0.00 C ATOM 0 H VAL A 93 8.252 -7.185 1.293 1.00 0.00 H new ATOM 0 HA VAL A 93 6.235 -5.867 -0.316 1.00 0.00 H new ATOM 0 HB VAL A 93 7.780 -6.002 -2.290 1.00 0.00 H new ATOM 0 HG11 VAL A 93 8.893 -3.782 -1.840 1.00 0.00 H new ATOM 0 HG12 VAL A 93 7.193 -3.814 -1.314 1.00 0.00 H new ATOM 0 HG13 VAL A 93 8.499 -3.971 -0.115 1.00 0.00 H new ATOM 0 HG21 VAL A 93 10.233 -5.741 -1.927 1.00 0.00 H new ATOM 0 HG22 VAL A 93 9.987 -6.089 -0.199 1.00 0.00 H new ATOM 0 HG23 VAL A 93 9.619 -7.332 -1.418 1.00 0.00 H new ATOM 205 N LEU A 94 6.115 -7.976 -1.847 1.00 0.00 N ATOM 206 CA LEU A 94 5.885 -9.208 -2.602 1.00 0.00 C ATOM 207 C LEU A 94 6.663 -9.087 -3.917 1.00 0.00 C ATOM 208 O LEU A 94 6.392 -8.186 -4.712 1.00 0.00 O ATOM 209 CB LEU A 94 4.375 -9.384 -2.876 1.00 0.00 C ATOM 210 CG LEU A 94 3.543 -10.081 -1.782 1.00 0.00 C ATOM 211 CD1 LEU A 94 3.808 -11.587 -1.756 1.00 0.00 C ATOM 212 CD2 LEU A 94 3.784 -9.537 -0.378 1.00 0.00 C ATOM 0 H LEU A 94 5.590 -7.186 -2.223 1.00 0.00 H new ATOM 0 HA LEU A 94 6.223 -10.080 -2.041 1.00 0.00 H new ATOM 0 HB2 LEU A 94 3.945 -8.398 -3.052 1.00 0.00 H new ATOM 0 HB3 LEU A 94 4.262 -9.951 -3.800 1.00 0.00 H new ATOM 0 HG LEU A 94 2.508 -9.872 -2.053 1.00 0.00 H new ATOM 0 HD11 LEU A 94 3.206 -12.049 -0.974 1.00 0.00 H new ATOM 0 HD12 LEU A 94 3.543 -12.020 -2.721 1.00 0.00 H new ATOM 0 HD13 LEU A 94 4.864 -11.767 -1.555 1.00 0.00 H new ATOM 0 HD21 LEU A 94 3.162 -10.079 0.334 1.00 0.00 H new ATOM 0 HD22 LEU A 94 4.834 -9.665 -0.114 1.00 0.00 H new ATOM 0 HD23 LEU A 94 3.529 -8.478 -0.350 1.00 0.00 H new ATOM 224 N ALA A 95 7.628 -9.973 -4.154 1.00 0.00 N ATOM 225 CA ALA A 95 8.549 -9.872 -5.288 1.00 0.00 C ATOM 226 C ALA A 95 8.729 -11.219 -6.011 1.00 0.00 C ATOM 227 O ALA A 95 8.693 -12.286 -5.389 1.00 0.00 O ATOM 228 CB ALA A 95 9.871 -9.284 -4.782 1.00 0.00 C ATOM 0 H ALA A 95 7.795 -10.787 -3.562 1.00 0.00 H new ATOM 0 HA ALA A 95 8.132 -9.205 -6.043 1.00 0.00 H new ATOM 0 HB1 ALA A 95 10.573 -9.200 -5.612 1.00 0.00 H new ATOM 0 HB2 ALA A 95 9.691 -8.296 -4.357 1.00 0.00 H new ATOM 0 HB3 ALA A 95 10.290 -9.937 -4.017 1.00 0.00 H new ATOM 234 N ARG A 96 8.890 -11.169 -7.341 1.00 0.00 N ATOM 235 CA ARG A 96 9.095 -12.346 -8.208 1.00 0.00 C ATOM 236 C ARG A 96 10.519 -12.897 -8.059 1.00 0.00 C ATOM 237 O ARG A 96 11.449 -12.128 -7.813 1.00 0.00 O ATOM 238 CB ARG A 96 8.776 -11.948 -9.664 1.00 0.00 C ATOM 239 CG ARG A 96 8.690 -13.150 -10.623 1.00 0.00 C ATOM 240 CD ARG A 96 8.334 -12.766 -12.064 1.00 0.00 C ATOM 241 NE ARG A 96 6.972 -12.201 -12.182 1.00 0.00 N ATOM 242 CZ ARG A 96 6.140 -12.334 -13.203 1.00 0.00 C ATOM 243 NH1 ARG A 96 6.423 -13.057 -14.250 1.00 0.00 N ATOM 244 NH2 ARG A 96 4.987 -11.733 -13.196 1.00 0.00 N ATOM 0 H ARG A 96 8.882 -10.290 -7.859 1.00 0.00 H new ATOM 0 HA ARG A 96 8.422 -13.150 -7.909 1.00 0.00 H new ATOM 0 HB2 ARG A 96 7.830 -11.407 -9.686 1.00 0.00 H new ATOM 0 HB3 ARG A 96 9.544 -11.262 -10.022 1.00 0.00 H new ATOM 0 HG2 ARG A 96 9.646 -13.673 -10.622 1.00 0.00 H new ATOM 0 HG3 ARG A 96 7.943 -13.850 -10.248 1.00 0.00 H new ATOM 0 HD2 ARG A 96 9.058 -12.039 -12.432 1.00 0.00 H new ATOM 0 HD3 ARG A 96 8.415 -13.647 -12.701 1.00 0.00 H new ATOM 0 HE ARG A 96 6.638 -11.650 -11.392 1.00 0.00 H new ATOM 0 HH11 ARG A 96 7.315 -13.548 -14.305 1.00 0.00 H new ATOM 0 HH12 ARG A 96 5.752 -13.132 -15.015 1.00 0.00 H new ATOM 0 HH21 ARG A 96 4.718 -11.154 -12.400 1.00 0.00 H new ATOM 0 HH22 ARG A 96 4.351 -11.840 -13.986 1.00 0.00 H new ATOM 258 N TRP A 97 10.710 -14.209 -8.247 1.00 0.00 N ATOM 259 CA TRP A 97 12.033 -14.849 -8.098 1.00 0.00 C ATOM 260 C TRP A 97 12.434 -15.826 -9.215 1.00 0.00 C ATOM 261 O TRP A 97 13.593 -15.822 -9.635 1.00 0.00 O ATOM 262 CB TRP A 97 12.107 -15.542 -6.732 1.00 0.00 C ATOM 263 CG TRP A 97 13.500 -15.827 -6.257 1.00 0.00 C ATOM 264 CD1 TRP A 97 14.076 -17.045 -6.137 1.00 0.00 C ATOM 265 CD2 TRP A 97 14.509 -14.866 -5.817 1.00 0.00 C ATOM 266 NE1 TRP A 97 15.361 -16.904 -5.641 1.00 0.00 N ATOM 267 CE2 TRP A 97 15.668 -15.582 -5.394 1.00 0.00 C ATOM 268 CE3 TRP A 97 14.555 -13.459 -5.726 1.00 0.00 C ATOM 269 CZ2 TRP A 97 16.793 -14.933 -4.861 1.00 0.00 C ATOM 270 CZ3 TRP A 97 15.662 -12.802 -5.156 1.00 0.00 C ATOM 271 CH2 TRP A 97 16.767 -13.539 -4.698 1.00 0.00 C ATOM 0 H TRP A 97 9.964 -14.855 -8.504 1.00 0.00 H new ATOM 0 HA TRP A 97 12.759 -14.039 -8.176 1.00 0.00 H new ATOM 0 HB2 TRP A 97 11.605 -14.917 -5.993 1.00 0.00 H new ATOM 0 HB3 TRP A 97 11.555 -16.480 -6.784 1.00 0.00 H new ATOM 0 HD1 TRP A 97 13.606 -17.984 -6.389 1.00 0.00 H new ATOM 0 HE1 TRP A 97 16.001 -17.681 -5.478 1.00 0.00 H new ATOM 0 HE3 TRP A 97 13.727 -12.876 -6.100 1.00 0.00 H new ATOM 0 HZ2 TRP A 97 17.668 -15.500 -4.580 1.00 0.00 H new ATOM 0 HZ3 TRP A 97 15.662 -11.725 -5.070 1.00 0.00 H new ATOM 0 HH2 TRP A 97 17.594 -13.034 -4.222 1.00 0.00 H new ATOM 282 N THR A 98 11.517 -16.658 -9.722 1.00 0.00 N ATOM 283 CA THR A 98 11.766 -17.597 -10.842 1.00 0.00 C ATOM 284 C THR A 98 10.456 -18.022 -11.513 1.00 0.00 C ATOM 285 O THR A 98 10.322 -17.918 -12.733 1.00 0.00 O ATOM 286 CB THR A 98 12.519 -18.852 -10.344 1.00 0.00 C ATOM 287 OG1 THR A 98 13.827 -18.514 -9.931 1.00 0.00 O ATOM 288 CG2 THR A 98 12.690 -19.938 -11.408 1.00 0.00 C ATOM 0 H THR A 98 10.563 -16.705 -9.365 1.00 0.00 H new ATOM 0 HA THR A 98 12.380 -17.074 -11.575 1.00 0.00 H new ATOM 0 HB THR A 98 11.902 -19.234 -9.531 1.00 0.00 H new ATOM 0 HG1 THR A 98 13.927 -17.539 -9.925 1.00 0.00 H new ATOM 0 HG21 THR A 98 13.227 -20.785 -10.981 1.00 0.00 H new ATOM 0 HG22 THR A 98 11.710 -20.267 -11.753 1.00 0.00 H new ATOM 0 HG23 THR A 98 13.255 -19.537 -12.250 1.00 0.00 H new ATOM 296 N ASP A 99 9.475 -18.479 -10.727 1.00 0.00 N ATOM 297 CA ASP A 99 8.133 -18.839 -11.208 1.00 0.00 C ATOM 298 C ASP A 99 7.274 -17.589 -11.524 1.00 0.00 C ATOM 299 O ASP A 99 7.629 -16.462 -11.167 1.00 0.00 O ATOM 300 CB ASP A 99 7.470 -19.738 -10.145 1.00 0.00 C ATOM 301 CG ASP A 99 6.221 -20.502 -10.632 1.00 0.00 C ATOM 302 OD1 ASP A 99 5.995 -20.602 -11.861 1.00 0.00 O ATOM 303 OD2 ASP A 99 5.466 -21.019 -9.775 1.00 0.00 O ATOM 0 H ASP A 99 9.591 -18.612 -9.722 1.00 0.00 H new ATOM 0 HA ASP A 99 8.216 -19.382 -12.149 1.00 0.00 H new ATOM 0 HB2 ASP A 99 8.205 -20.460 -9.791 1.00 0.00 H new ATOM 0 HB3 ASP A 99 7.191 -19.121 -9.290 1.00 0.00 H new ATOM 308 N CYS A 100 6.109 -17.782 -12.148 1.00 0.00 N ATOM 309 CA CYS A 100 5.073 -16.764 -12.392 1.00 0.00 C ATOM 310 C CYS A 100 4.296 -16.385 -11.104 1.00 0.00 C ATOM 311 O CYS A 100 3.063 -16.309 -11.093 1.00 0.00 O ATOM 312 CB CYS A 100 4.146 -17.274 -13.509 1.00 0.00 C ATOM 313 SG CYS A 100 5.071 -17.457 -15.065 1.00 0.00 S ATOM 0 H CYS A 100 5.846 -18.696 -12.516 1.00 0.00 H new ATOM 0 HA CYS A 100 5.549 -15.838 -12.713 1.00 0.00 H new ATOM 0 HB2 CYS A 100 3.712 -18.232 -13.221 1.00 0.00 H new ATOM 0 HB3 CYS A 100 3.319 -16.579 -13.650 1.00 0.00 H new ATOM 0 HG CYS A 100 4.273 -17.890 -15.996 1.00 0.00 H new ATOM 319 N ARG A 101 5.021 -16.203 -9.992 1.00 0.00 N ATOM 320 CA ARG A 101 4.530 -16.005 -8.616 1.00 0.00 C ATOM 321 C ARG A 101 5.377 -14.961 -7.882 1.00 0.00 C ATOM 322 O ARG A 101 6.511 -14.684 -8.276 1.00 0.00 O ATOM 323 CB ARG A 101 4.604 -17.345 -7.855 1.00 0.00 C ATOM 324 CG ARG A 101 3.616 -18.427 -8.326 1.00 0.00 C ATOM 325 CD ARG A 101 2.142 -18.089 -8.057 1.00 0.00 C ATOM 326 NE ARG A 101 1.847 -17.999 -6.613 1.00 0.00 N ATOM 327 CZ ARG A 101 0.687 -17.691 -6.063 1.00 0.00 C ATOM 328 NH1 ARG A 101 -0.369 -17.411 -6.774 1.00 0.00 N ATOM 329 NH2 ARG A 101 0.566 -17.662 -4.767 1.00 0.00 N ATOM 0 H ARG A 101 6.040 -16.189 -10.030 1.00 0.00 H new ATOM 0 HA ARG A 101 3.500 -15.651 -8.659 1.00 0.00 H new ATOM 0 HB2 ARG A 101 5.617 -17.738 -7.944 1.00 0.00 H new ATOM 0 HB3 ARG A 101 4.428 -17.153 -6.797 1.00 0.00 H new ATOM 0 HG2 ARG A 101 3.752 -18.587 -9.396 1.00 0.00 H new ATOM 0 HG3 ARG A 101 3.859 -19.367 -7.830 1.00 0.00 H new ATOM 0 HD2 ARG A 101 1.894 -17.142 -8.537 1.00 0.00 H new ATOM 0 HD3 ARG A 101 1.507 -18.851 -8.509 1.00 0.00 H new ATOM 0 HE ARG A 101 2.618 -18.195 -5.975 1.00 0.00 H new ATOM 0 HH11 ARG A 101 -0.317 -17.425 -7.793 1.00 0.00 H new ATOM 0 HH12 ARG A 101 -1.248 -17.178 -6.312 1.00 0.00 H new ATOM 0 HH21 ARG A 101 1.368 -17.877 -4.175 1.00 0.00 H new ATOM 0 HH22 ARG A 101 -0.331 -17.424 -4.344 1.00 0.00 H new ATOM 343 N TYR A 102 4.839 -14.430 -6.787 1.00 0.00 N ATOM 344 CA TYR A 102 5.488 -13.431 -5.931 1.00 0.00 C ATOM 345 C TYR A 102 5.547 -13.947 -4.487 1.00 0.00 C ATOM 346 O TYR A 102 4.633 -14.637 -4.026 1.00 0.00 O ATOM 347 CB TYR A 102 4.729 -12.091 -6.004 1.00 0.00 C ATOM 348 CG TYR A 102 4.723 -11.415 -7.367 1.00 0.00 C ATOM 349 CD1 TYR A 102 3.885 -11.888 -8.396 1.00 0.00 C ATOM 350 CD2 TYR A 102 5.544 -10.294 -7.603 1.00 0.00 C ATOM 351 CE1 TYR A 102 3.903 -11.277 -9.665 1.00 0.00 C ATOM 352 CE2 TYR A 102 5.555 -9.669 -8.865 1.00 0.00 C ATOM 353 CZ TYR A 102 4.743 -10.171 -9.904 1.00 0.00 C ATOM 354 OH TYR A 102 4.766 -9.600 -11.137 1.00 0.00 O ATOM 0 H TYR A 102 3.909 -14.689 -6.457 1.00 0.00 H new ATOM 0 HA TYR A 102 6.506 -13.263 -6.283 1.00 0.00 H new ATOM 0 HB2 TYR A 102 3.697 -12.261 -5.698 1.00 0.00 H new ATOM 0 HB3 TYR A 102 5.168 -11.405 -5.279 1.00 0.00 H new ATOM 0 HD1 TYR A 102 3.226 -12.723 -8.211 1.00 0.00 H new ATOM 0 HD2 TYR A 102 6.169 -9.911 -6.810 1.00 0.00 H new ATOM 0 HE1 TYR A 102 3.273 -11.656 -10.456 1.00 0.00 H new ATOM 0 HE2 TYR A 102 6.183 -8.808 -9.037 1.00 0.00 H new ATOM 0 HH TYR A 102 5.395 -8.849 -11.138 1.00 0.00 H new ATOM 364 N TYR A 103 6.616 -13.598 -3.770 1.00 0.00 N ATOM 365 CA TYR A 103 6.950 -14.146 -2.449 1.00 0.00 C ATOM 366 C TYR A 103 7.388 -13.032 -1.481 1.00 0.00 C ATOM 367 O TYR A 103 7.871 -11.989 -1.939 1.00 0.00 O ATOM 368 CB TYR A 103 8.078 -15.178 -2.612 1.00 0.00 C ATOM 369 CG TYR A 103 7.821 -16.279 -3.627 1.00 0.00 C ATOM 370 CD1 TYR A 103 7.080 -17.418 -3.259 1.00 0.00 C ATOM 371 CD2 TYR A 103 8.334 -16.165 -4.936 1.00 0.00 C ATOM 372 CE1 TYR A 103 6.862 -18.450 -4.192 1.00 0.00 C ATOM 373 CE2 TYR A 103 8.115 -17.192 -5.874 1.00 0.00 C ATOM 374 CZ TYR A 103 7.386 -18.342 -5.500 1.00 0.00 C ATOM 375 OH TYR A 103 7.195 -19.347 -6.394 1.00 0.00 O ATOM 0 H TYR A 103 7.293 -12.909 -4.098 1.00 0.00 H new ATOM 0 HA TYR A 103 6.065 -14.622 -2.027 1.00 0.00 H new ATOM 0 HB2 TYR A 103 8.989 -14.652 -2.897 1.00 0.00 H new ATOM 0 HB3 TYR A 103 8.266 -15.639 -1.643 1.00 0.00 H new ATOM 0 HD1 TYR A 103 6.678 -17.500 -2.260 1.00 0.00 H new ATOM 0 HD2 TYR A 103 8.896 -15.288 -5.220 1.00 0.00 H new ATOM 0 HE1 TYR A 103 6.294 -19.324 -3.908 1.00 0.00 H new ATOM 0 HE2 TYR A 103 8.504 -17.100 -6.877 1.00 0.00 H new ATOM 0 HH TYR A 103 6.350 -19.803 -6.198 1.00 0.00 H new ATOM 385 N PRO A 104 7.231 -13.219 -0.153 1.00 0.00 N ATOM 386 CA PRO A 104 7.570 -12.195 0.832 1.00 0.00 C ATOM 387 C PRO A 104 9.080 -11.922 0.882 1.00 0.00 C ATOM 388 O PRO A 104 9.907 -12.835 0.983 1.00 0.00 O ATOM 389 CB PRO A 104 7.024 -12.703 2.171 1.00 0.00 C ATOM 390 CG PRO A 104 6.973 -14.218 1.993 1.00 0.00 C ATOM 391 CD PRO A 104 6.651 -14.381 0.509 1.00 0.00 C ATOM 0 HA PRO A 104 7.126 -11.234 0.571 1.00 0.00 H new ATOM 0 HB2 PRO A 104 7.672 -12.419 3.000 1.00 0.00 H new ATOM 0 HB3 PRO A 104 6.037 -12.292 2.382 1.00 0.00 H new ATOM 0 HG2 PRO A 104 7.922 -14.687 2.254 1.00 0.00 H new ATOM 0 HG3 PRO A 104 6.209 -14.673 2.624 1.00 0.00 H new ATOM 0 HD2 PRO A 104 7.073 -15.306 0.117 1.00 0.00 H new ATOM 0 HD3 PRO A 104 5.574 -14.428 0.345 1.00 0.00 H new ATOM 399 N ALA A 105 9.427 -10.638 0.835 1.00 0.00 N ATOM 400 CA ALA A 105 10.788 -10.112 0.855 1.00 0.00 C ATOM 401 C ALA A 105 10.835 -8.731 1.545 1.00 0.00 C ATOM 402 O ALA A 105 9.798 -8.162 1.898 1.00 0.00 O ATOM 403 CB ALA A 105 11.288 -10.050 -0.598 1.00 0.00 C ATOM 0 H ALA A 105 8.728 -9.897 0.779 1.00 0.00 H new ATOM 0 HA ALA A 105 11.442 -10.763 1.435 1.00 0.00 H new ATOM 0 HB1 ALA A 105 12.306 -9.660 -0.616 1.00 0.00 H new ATOM 0 HB2 ALA A 105 11.275 -11.051 -1.030 1.00 0.00 H new ATOM 0 HB3 ALA A 105 10.638 -9.396 -1.179 1.00 0.00 H new ATOM 409 N LYS A 106 12.040 -8.184 1.731 1.00 0.00 N ATOM 410 CA LYS A 106 12.296 -6.895 2.393 1.00 0.00 C ATOM 411 C LYS A 106 13.368 -6.105 1.641 1.00 0.00 C ATOM 412 O LYS A 106 14.394 -6.667 1.260 1.00 0.00 O ATOM 413 CB LYS A 106 12.712 -7.173 3.847 1.00 0.00 C ATOM 414 CG LYS A 106 12.801 -5.889 4.688 1.00 0.00 C ATOM 415 CD LYS A 106 13.184 -6.162 6.150 1.00 0.00 C ATOM 416 CE LYS A 106 14.612 -6.708 6.272 1.00 0.00 C ATOM 417 NZ LYS A 106 14.995 -6.925 7.691 1.00 0.00 N ATOM 0 H LYS A 106 12.896 -8.640 1.415 1.00 0.00 H new ATOM 0 HA LYS A 106 11.394 -6.284 2.389 1.00 0.00 H new ATOM 0 HB2 LYS A 106 11.994 -7.854 4.304 1.00 0.00 H new ATOM 0 HB3 LYS A 106 13.678 -7.677 3.855 1.00 0.00 H new ATOM 0 HG2 LYS A 106 13.537 -5.219 4.243 1.00 0.00 H new ATOM 0 HG3 LYS A 106 11.841 -5.373 4.659 1.00 0.00 H new ATOM 0 HD2 LYS A 106 13.096 -5.241 6.727 1.00 0.00 H new ATOM 0 HD3 LYS A 106 12.483 -6.877 6.582 1.00 0.00 H new ATOM 0 HE2 LYS A 106 14.691 -7.648 5.725 1.00 0.00 H new ATOM 0 HE3 LYS A 106 15.310 -6.010 5.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 106 15.966 -7.294 7.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 106 14.943 -6.023 8.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 106 14.344 -7.610 8.126 1.00 0.00 H new ATOM 431 N ILE A 107 13.124 -4.815 1.409 1.00 0.00 N ATOM 432 CA ILE A 107 14.028 -3.924 0.666 1.00 0.00 C ATOM 433 C ILE A 107 15.274 -3.599 1.503 1.00 0.00 C ATOM 434 O ILE A 107 15.183 -3.014 2.582 1.00 0.00 O ATOM 435 CB ILE A 107 13.291 -2.645 0.203 1.00 0.00 C ATOM 436 CG1 ILE A 107 12.114 -3.023 -0.732 1.00 0.00 C ATOM 437 CG2 ILE A 107 14.264 -1.702 -0.527 1.00 0.00 C ATOM 438 CD1 ILE A 107 11.253 -1.838 -1.179 1.00 0.00 C ATOM 0 H ILE A 107 12.279 -4.348 1.736 1.00 0.00 H new ATOM 0 HA ILE A 107 14.363 -4.442 -0.233 1.00 0.00 H new ATOM 0 HB ILE A 107 12.898 -2.129 1.079 1.00 0.00 H new ATOM 0 HG12 ILE A 107 12.514 -3.519 -1.616 1.00 0.00 H new ATOM 0 HG13 ILE A 107 11.478 -3.746 -0.221 1.00 0.00 H new ATOM 0 HG21 ILE A 107 13.731 -0.806 -0.847 1.00 0.00 H new ATOM 0 HG22 ILE A 107 15.073 -1.422 0.147 1.00 0.00 H new ATOM 0 HG23 ILE A 107 14.677 -2.209 -1.399 1.00 0.00 H new ATOM 0 HD11 ILE A 107 10.454 -2.194 -1.830 1.00 0.00 H new ATOM 0 HD12 ILE A 107 10.820 -1.353 -0.304 1.00 0.00 H new ATOM 0 HD13 ILE A 107 11.872 -1.123 -1.721 1.00 0.00 H new ATOM 450 N GLU A 108 16.445 -3.949 0.976 1.00 0.00 N ATOM 451 CA GLU A 108 17.759 -3.668 1.563 1.00 0.00 C ATOM 452 C GLU A 108 18.395 -2.383 0.997 1.00 0.00 C ATOM 453 O GLU A 108 19.133 -1.703 1.715 1.00 0.00 O ATOM 454 CB GLU A 108 18.701 -4.855 1.291 1.00 0.00 C ATOM 455 CG GLU A 108 18.266 -6.167 1.962 1.00 0.00 C ATOM 456 CD GLU A 108 18.233 -6.056 3.500 1.00 0.00 C ATOM 457 OE1 GLU A 108 19.301 -5.817 4.116 1.00 0.00 O ATOM 458 OE2 GLU A 108 17.143 -6.202 4.103 1.00 0.00 O ATOM 0 H GLU A 108 16.510 -4.456 0.094 1.00 0.00 H new ATOM 0 HA GLU A 108 17.614 -3.522 2.633 1.00 0.00 H new ATOM 0 HB2 GLU A 108 18.766 -5.014 0.215 1.00 0.00 H new ATOM 0 HB3 GLU A 108 19.702 -4.597 1.636 1.00 0.00 H new ATOM 0 HG2 GLU A 108 17.277 -6.447 1.599 1.00 0.00 H new ATOM 0 HG3 GLU A 108 18.950 -6.965 1.672 1.00 0.00 H new ATOM 465 N ALA A 109 18.100 -2.026 -0.262 1.00 0.00 N ATOM 466 CA ALA A 109 18.563 -0.791 -0.907 1.00 0.00 C ATOM 467 C ALA A 109 17.659 -0.353 -2.079 1.00 0.00 C ATOM 468 O ALA A 109 16.890 -1.147 -2.629 1.00 0.00 O ATOM 469 CB ALA A 109 20.009 -0.981 -1.388 1.00 0.00 C ATOM 0 H ALA A 109 17.520 -2.602 -0.872 1.00 0.00 H new ATOM 0 HA ALA A 109 18.515 0.007 -0.166 1.00 0.00 H new ATOM 0 HB1 ALA A 109 20.356 -0.066 -1.868 1.00 0.00 H new ATOM 0 HB2 ALA A 109 20.649 -1.209 -0.536 1.00 0.00 H new ATOM 0 HB3 ALA A 109 20.050 -1.803 -2.103 1.00 0.00 H new ATOM 475 N ILE A 110 17.780 0.922 -2.469 1.00 0.00 N ATOM 476 CA ILE A 110 16.912 1.624 -3.433 1.00 0.00 C ATOM 477 C ILE A 110 17.775 2.480 -4.384 1.00 0.00 C ATOM 478 O ILE A 110 18.820 3.001 -3.990 1.00 0.00 O ATOM 479 CB ILE A 110 15.874 2.486 -2.655 1.00 0.00 C ATOM 480 CG1 ILE A 110 14.962 1.584 -1.783 1.00 0.00 C ATOM 481 CG2 ILE A 110 15.029 3.365 -3.599 1.00 0.00 C ATOM 482 CD1 ILE A 110 13.845 2.293 -1.011 1.00 0.00 C ATOM 0 H ILE A 110 18.519 1.524 -2.106 1.00 0.00 H new ATOM 0 HA ILE A 110 16.365 0.905 -4.043 1.00 0.00 H new ATOM 0 HB ILE A 110 16.432 3.157 -2.002 1.00 0.00 H new ATOM 0 HG12 ILE A 110 14.508 0.831 -2.428 1.00 0.00 H new ATOM 0 HG13 ILE A 110 15.590 1.054 -1.067 1.00 0.00 H new ATOM 0 HG21 ILE A 110 14.319 3.949 -3.014 1.00 0.00 H new ATOM 0 HG22 ILE A 110 15.684 4.038 -4.152 1.00 0.00 H new ATOM 0 HG23 ILE A 110 14.487 2.730 -4.299 1.00 0.00 H new ATOM 0 HD11 ILE A 110 13.276 1.560 -0.439 1.00 0.00 H new ATOM 0 HD12 ILE A 110 14.281 3.025 -0.331 1.00 0.00 H new ATOM 0 HD13 ILE A 110 13.182 2.799 -1.713 1.00 0.00 H new ATOM 566 N PHE A 116 16.364 -1.880 -7.432 1.00 0.00 N ATOM 567 CA PHE A 116 16.172 -2.142 -6.001 1.00 0.00 C ATOM 568 C PHE A 116 16.937 -3.408 -5.596 1.00 0.00 C ATOM 569 O PHE A 116 17.215 -4.267 -6.435 1.00 0.00 O ATOM 570 CB PHE A 116 14.670 -2.319 -5.717 1.00 0.00 C ATOM 571 CG PHE A 116 13.826 -1.070 -5.901 1.00 0.00 C ATOM 572 CD1 PHE A 116 13.480 -0.616 -7.191 1.00 0.00 C ATOM 573 CD2 PHE A 116 13.379 -0.358 -4.773 1.00 0.00 C ATOM 574 CE1 PHE A 116 12.732 0.565 -7.347 1.00 0.00 C ATOM 575 CE2 PHE A 116 12.619 0.813 -4.930 1.00 0.00 C ATOM 576 CZ PHE A 116 12.300 1.279 -6.217 1.00 0.00 C ATOM 0 HA PHE A 116 16.554 -1.302 -5.421 1.00 0.00 H new ATOM 0 HB2 PHE A 116 14.282 -3.100 -6.371 1.00 0.00 H new ATOM 0 HB3 PHE A 116 14.549 -2.672 -4.693 1.00 0.00 H new ATOM 0 HD1 PHE A 116 13.790 -1.176 -8.061 1.00 0.00 H new ATOM 0 HD2 PHE A 116 13.621 -0.713 -3.782 1.00 0.00 H new ATOM 0 HE1 PHE A 116 12.490 0.923 -8.337 1.00 0.00 H new ATOM 0 HE2 PHE A 116 12.279 1.356 -4.060 1.00 0.00 H new ATOM 0 HZ PHE A 116 11.724 2.184 -6.337 1.00 0.00 H new ATOM 586 N THR A 117 17.219 -3.563 -4.304 1.00 0.00 N ATOM 587 CA THR A 117 17.865 -4.754 -3.725 1.00 0.00 C ATOM 588 C THR A 117 16.984 -5.290 -2.609 1.00 0.00 C ATOM 589 O THR A 117 16.522 -4.519 -1.766 1.00 0.00 O ATOM 590 CB THR A 117 19.267 -4.431 -3.186 1.00 0.00 C ATOM 591 OG1 THR A 117 20.050 -3.831 -4.196 1.00 0.00 O ATOM 592 CG2 THR A 117 20.025 -5.678 -2.730 1.00 0.00 C ATOM 0 H THR A 117 17.002 -2.850 -3.608 1.00 0.00 H new ATOM 0 HA THR A 117 17.984 -5.505 -4.506 1.00 0.00 H new ATOM 0 HB THR A 117 19.114 -3.766 -2.336 1.00 0.00 H new ATOM 0 HG1 THR A 117 20.258 -4.495 -4.886 1.00 0.00 H new ATOM 0 HG21 THR A 117 21.009 -5.390 -2.359 1.00 0.00 H new ATOM 0 HG22 THR A 117 19.467 -6.172 -1.935 1.00 0.00 H new ATOM 0 HG23 THR A 117 20.140 -6.362 -3.571 1.00 0.00 H new ATOM 600 N VAL A 118 16.747 -6.601 -2.592 1.00 0.00 N ATOM 601 CA VAL A 118 15.755 -7.249 -1.721 1.00 0.00 C ATOM 602 C VAL A 118 16.273 -8.568 -1.146 1.00 0.00 C ATOM 603 O VAL A 118 16.807 -9.413 -1.867 1.00 0.00 O ATOM 604 CB VAL A 118 14.418 -7.495 -2.461 1.00 0.00 C ATOM 605 CG1 VAL A 118 13.548 -6.235 -2.492 1.00 0.00 C ATOM 606 CG2 VAL A 118 14.579 -7.984 -3.908 1.00 0.00 C ATOM 0 H VAL A 118 17.245 -7.258 -3.192 1.00 0.00 H new ATOM 0 HA VAL A 118 15.577 -6.559 -0.896 1.00 0.00 H new ATOM 0 HB VAL A 118 13.940 -8.286 -1.883 1.00 0.00 H new ATOM 0 HG11 VAL A 118 12.618 -6.448 -3.020 1.00 0.00 H new ATOM 0 HG12 VAL A 118 13.323 -5.923 -1.472 1.00 0.00 H new ATOM 0 HG13 VAL A 118 14.083 -5.436 -3.006 1.00 0.00 H new ATOM 0 HG21 VAL A 118 13.595 -8.132 -4.354 1.00 0.00 H new ATOM 0 HG22 VAL A 118 15.131 -7.241 -4.484 1.00 0.00 H new ATOM 0 HG23 VAL A 118 15.126 -8.927 -3.915 1.00 0.00 H new ATOM 616 N GLN A 119 16.083 -8.745 0.163 1.00 0.00 N ATOM 617 CA GLN A 119 16.305 -10.001 0.878 1.00 0.00 C ATOM 618 C GLN A 119 14.992 -10.791 0.945 1.00 0.00 C ATOM 619 O GLN A 119 13.981 -10.277 1.426 1.00 0.00 O ATOM 620 CB GLN A 119 16.843 -9.700 2.288 1.00 0.00 C ATOM 621 CG GLN A 119 17.125 -10.988 3.082 1.00 0.00 C ATOM 622 CD GLN A 119 17.791 -10.728 4.433 1.00 0.00 C ATOM 623 OE1 GLN A 119 18.746 -9.973 4.566 1.00 0.00 O ATOM 624 NE2 GLN A 119 17.319 -11.349 5.496 1.00 0.00 N ATOM 0 H GLN A 119 15.760 -7.994 0.773 1.00 0.00 H new ATOM 0 HA GLN A 119 17.043 -10.606 0.350 1.00 0.00 H new ATOM 0 HB2 GLN A 119 17.759 -9.114 2.210 1.00 0.00 H new ATOM 0 HB3 GLN A 119 16.120 -9.090 2.830 1.00 0.00 H new ATOM 0 HG2 GLN A 119 16.188 -11.521 3.243 1.00 0.00 H new ATOM 0 HG3 GLN A 119 17.765 -11.641 2.488 1.00 0.00 H new ATOM 0 HE21 GLN A 119 16.524 -11.982 5.406 1.00 0.00 H new ATOM 0 HE22 GLN A 119 17.749 -11.197 6.408 1.00 0.00 H new ATOM 633 N PHE A 120 15.003 -12.039 0.481 1.00 0.00 N ATOM 634 CA PHE A 120 13.847 -12.943 0.534 1.00 0.00 C ATOM 635 C PHE A 120 13.812 -13.739 1.849 1.00 0.00 C ATOM 636 O PHE A 120 14.802 -13.805 2.582 1.00 0.00 O ATOM 637 CB PHE A 120 13.861 -13.858 -0.702 1.00 0.00 C ATOM 638 CG PHE A 120 13.202 -13.238 -1.924 1.00 0.00 C ATOM 639 CD1 PHE A 120 13.700 -12.043 -2.483 1.00 0.00 C ATOM 640 CD2 PHE A 120 12.067 -13.849 -2.499 1.00 0.00 C ATOM 641 CE1 PHE A 120 13.062 -11.459 -3.591 1.00 0.00 C ATOM 642 CE2 PHE A 120 11.447 -13.275 -3.622 1.00 0.00 C ATOM 643 CZ PHE A 120 11.943 -12.081 -4.168 1.00 0.00 C ATOM 0 H PHE A 120 15.826 -12.461 0.050 1.00 0.00 H new ATOM 0 HA PHE A 120 12.930 -12.354 0.516 1.00 0.00 H new ATOM 0 HB2 PHE A 120 14.893 -14.111 -0.945 1.00 0.00 H new ATOM 0 HB3 PHE A 120 13.353 -14.791 -0.459 1.00 0.00 H new ATOM 0 HD1 PHE A 120 14.575 -11.574 -2.058 1.00 0.00 H new ATOM 0 HD2 PHE A 120 11.674 -14.761 -2.074 1.00 0.00 H new ATOM 0 HE1 PHE A 120 13.433 -10.530 -3.999 1.00 0.00 H new ATOM 0 HE2 PHE A 120 10.587 -13.754 -4.066 1.00 0.00 H new ATOM 0 HZ PHE A 120 11.465 -11.641 -5.031 1.00 0.00 H new ATOM 653 N TYR A 121 12.669 -14.366 2.145 1.00 0.00 N ATOM 654 CA TYR A 121 12.426 -15.147 3.371 1.00 0.00 C ATOM 655 C TYR A 121 13.455 -16.269 3.644 1.00 0.00 C ATOM 656 O TYR A 121 13.691 -16.623 4.801 1.00 0.00 O ATOM 657 CB TYR A 121 10.997 -15.717 3.328 1.00 0.00 C ATOM 658 CG TYR A 121 10.769 -16.794 2.276 1.00 0.00 C ATOM 659 CD1 TYR A 121 10.375 -16.446 0.968 1.00 0.00 C ATOM 660 CD2 TYR A 121 10.973 -18.149 2.608 1.00 0.00 C ATOM 661 CE1 TYR A 121 10.198 -17.445 -0.009 1.00 0.00 C ATOM 662 CE2 TYR A 121 10.793 -19.152 1.635 1.00 0.00 C ATOM 663 CZ TYR A 121 10.405 -18.801 0.324 1.00 0.00 C ATOM 664 OH TYR A 121 10.232 -19.772 -0.613 1.00 0.00 O ATOM 0 H TYR A 121 11.861 -14.346 1.523 1.00 0.00 H new ATOM 0 HA TYR A 121 12.546 -14.456 4.205 1.00 0.00 H new ATOM 0 HB2 TYR A 121 10.756 -16.130 4.308 1.00 0.00 H new ATOM 0 HB3 TYR A 121 10.300 -14.899 3.147 1.00 0.00 H new ATOM 0 HD1 TYR A 121 10.208 -15.410 0.714 1.00 0.00 H new ATOM 0 HD2 TYR A 121 11.268 -18.419 3.611 1.00 0.00 H new ATOM 0 HE1 TYR A 121 9.904 -17.174 -1.012 1.00 0.00 H new ATOM 0 HE2 TYR A 121 10.952 -20.189 1.892 1.00 0.00 H new ATOM 0 HH TYR A 121 10.417 -20.648 -0.214 1.00 0.00 H new ATOM 674 N ASP A 122 14.092 -16.811 2.600 1.00 0.00 N ATOM 675 CA ASP A 122 15.162 -17.818 2.693 1.00 0.00 C ATOM 676 C ASP A 122 16.503 -17.257 3.230 1.00 0.00 C ATOM 677 O ASP A 122 17.350 -18.017 3.706 1.00 0.00 O ATOM 678 CB ASP A 122 15.349 -18.431 1.296 1.00 0.00 C ATOM 679 CG ASP A 122 16.357 -19.591 1.281 1.00 0.00 C ATOM 680 OD1 ASP A 122 16.047 -20.670 1.843 1.00 0.00 O ATOM 681 OD2 ASP A 122 17.446 -19.440 0.677 1.00 0.00 O ATOM 0 H ASP A 122 13.873 -16.555 1.637 1.00 0.00 H new ATOM 0 HA ASP A 122 14.859 -18.571 3.421 1.00 0.00 H new ATOM 0 HB2 ASP A 122 14.386 -18.788 0.930 1.00 0.00 H new ATOM 0 HB3 ASP A 122 15.685 -17.656 0.607 1.00 0.00 H new ATOM 686 N GLY A 123 16.704 -15.935 3.161 1.00 0.00 N ATOM 687 CA GLY A 123 17.915 -15.217 3.590 1.00 0.00 C ATOM 688 C GLY A 123 18.787 -14.709 2.430 1.00 0.00 C ATOM 689 O GLY A 123 19.629 -13.830 2.630 1.00 0.00 O ATOM 0 H GLY A 123 15.994 -15.305 2.787 1.00 0.00 H new ATOM 0 HA2 GLY A 123 17.622 -14.369 4.209 1.00 0.00 H new ATOM 0 HA3 GLY A 123 18.513 -15.878 4.218 1.00 0.00 H new ATOM 693 N VAL A 124 18.585 -15.241 1.219 1.00 0.00 N ATOM 694 CA VAL A 124 19.244 -14.815 -0.032 1.00 0.00 C ATOM 695 C VAL A 124 18.904 -13.361 -0.403 1.00 0.00 C ATOM 696 O VAL A 124 17.812 -12.873 -0.097 1.00 0.00 O ATOM 697 CB VAL A 124 18.892 -15.804 -1.165 1.00 0.00 C ATOM 698 CG1 VAL A 124 17.406 -15.787 -1.548 1.00 0.00 C ATOM 699 CG2 VAL A 124 19.740 -15.586 -2.425 1.00 0.00 C ATOM 0 H VAL A 124 17.933 -16.011 1.072 1.00 0.00 H new ATOM 0 HA VAL A 124 20.323 -14.835 0.122 1.00 0.00 H new ATOM 0 HB VAL A 124 19.124 -16.784 -0.748 1.00 0.00 H new ATOM 0 HG11 VAL A 124 17.228 -16.505 -2.349 1.00 0.00 H new ATOM 0 HG12 VAL A 124 16.804 -16.055 -0.680 1.00 0.00 H new ATOM 0 HG13 VAL A 124 17.129 -14.789 -1.887 1.00 0.00 H new ATOM 0 HG21 VAL A 124 19.450 -16.308 -3.188 1.00 0.00 H new ATOM 0 HG22 VAL A 124 19.579 -14.576 -2.802 1.00 0.00 H new ATOM 0 HG23 VAL A 124 20.794 -15.719 -2.182 1.00 0.00 H new ATOM 709 N ILE A 125 19.829 -12.675 -1.088 1.00 0.00 N ATOM 710 CA ILE A 125 19.717 -11.263 -1.494 1.00 0.00 C ATOM 711 C ILE A 125 20.129 -11.110 -2.967 1.00 0.00 C ATOM 712 O ILE A 125 21.225 -11.531 -3.351 1.00 0.00 O ATOM 713 CB ILE A 125 20.586 -10.339 -0.599 1.00 0.00 C ATOM 714 CG1 ILE A 125 20.396 -10.632 0.908 1.00 0.00 C ATOM 715 CG2 ILE A 125 20.262 -8.864 -0.912 1.00 0.00 C ATOM 716 CD1 ILE A 125 21.184 -9.716 1.851 1.00 0.00 C ATOM 0 H ILE A 125 20.707 -13.100 -1.386 1.00 0.00 H new ATOM 0 HA ILE A 125 18.677 -10.960 -1.372 1.00 0.00 H new ATOM 0 HB ILE A 125 21.633 -10.540 -0.827 1.00 0.00 H new ATOM 0 HG12 ILE A 125 19.336 -10.550 1.148 1.00 0.00 H new ATOM 0 HG13 ILE A 125 20.687 -11.664 1.101 1.00 0.00 H new ATOM 0 HG21 ILE A 125 20.873 -8.216 -0.283 1.00 0.00 H new ATOM 0 HG22 ILE A 125 20.477 -8.659 -1.961 1.00 0.00 H new ATOM 0 HG23 ILE A 125 19.207 -8.673 -0.714 1.00 0.00 H new ATOM 0 HD11 ILE A 125 20.985 -10.000 2.884 1.00 0.00 H new ATOM 0 HD12 ILE A 125 22.250 -9.814 1.647 1.00 0.00 H new ATOM 0 HD13 ILE A 125 20.878 -8.682 1.694 1.00 0.00 H new ATOM 728 N ARG A 126 19.269 -10.484 -3.781 1.00 0.00 N ATOM 729 CA ARG A 126 19.512 -10.115 -5.192 1.00 0.00 C ATOM 730 C ARG A 126 18.848 -8.770 -5.528 1.00 0.00 C ATOM 731 O ARG A 126 18.142 -8.188 -4.698 1.00 0.00 O ATOM 732 CB ARG A 126 19.001 -11.230 -6.141 1.00 0.00 C ATOM 733 CG ARG A 126 19.779 -12.559 -6.114 1.00 0.00 C ATOM 734 CD ARG A 126 21.214 -12.414 -6.637 1.00 0.00 C ATOM 735 NE ARG A 126 21.892 -13.723 -6.711 1.00 0.00 N ATOM 736 CZ ARG A 126 23.070 -13.969 -7.256 1.00 0.00 C ATOM 737 NH1 ARG A 126 23.794 -13.032 -7.803 1.00 0.00 N ATOM 738 NH2 ARG A 126 23.549 -15.179 -7.263 1.00 0.00 N ATOM 0 H ARG A 126 18.340 -10.206 -3.464 1.00 0.00 H new ATOM 0 HA ARG A 126 20.587 -10.006 -5.336 1.00 0.00 H new ATOM 0 HB2 ARG A 126 17.960 -11.438 -5.895 1.00 0.00 H new ATOM 0 HB3 ARG A 126 19.017 -10.845 -7.161 1.00 0.00 H new ATOM 0 HG2 ARG A 126 19.805 -12.940 -5.093 1.00 0.00 H new ATOM 0 HG3 ARG A 126 19.250 -13.298 -6.716 1.00 0.00 H new ATOM 0 HD2 ARG A 126 21.199 -11.954 -7.625 1.00 0.00 H new ATOM 0 HD3 ARG A 126 21.776 -11.747 -5.983 1.00 0.00 H new ATOM 0 HE ARG A 126 21.402 -14.517 -6.300 1.00 0.00 H new ATOM 0 HH11 ARG A 126 23.455 -12.070 -7.820 1.00 0.00 H new ATOM 0 HH12 ARG A 126 24.699 -13.261 -8.214 1.00 0.00 H new ATOM 0 HH21 ARG A 126 23.014 -15.942 -6.847 1.00 0.00 H new ATOM 0 HH22 ARG A 126 24.459 -15.365 -7.685 1.00 0.00 H new ATOM 752 N CYS A 127 19.065 -8.282 -6.749 1.00 0.00 N ATOM 753 CA CYS A 127 18.512 -7.021 -7.249 1.00 0.00 C ATOM 754 C CYS A 127 17.393 -7.258 -8.280 1.00 0.00 C ATOM 755 O CYS A 127 17.448 -8.211 -9.064 1.00 0.00 O ATOM 756 CB CYS A 127 19.644 -6.173 -7.849 1.00 0.00 C ATOM 757 SG CYS A 127 20.932 -5.836 -6.611 1.00 0.00 S ATOM 0 H CYS A 127 19.645 -8.764 -7.436 1.00 0.00 H new ATOM 0 HA CYS A 127 18.062 -6.484 -6.414 1.00 0.00 H new ATOM 0 HB2 CYS A 127 20.081 -6.694 -8.701 1.00 0.00 H new ATOM 0 HB3 CYS A 127 19.240 -5.233 -8.223 1.00 0.00 H new ATOM 0 HG CYS A 127 21.874 -5.120 -7.149 1.00 0.00 H new ATOM 763 N LEU A 128 16.388 -6.376 -8.292 1.00 0.00 N ATOM 764 CA LEU A 128 15.194 -6.434 -9.150 1.00 0.00 C ATOM 765 C LEU A 128 14.697 -5.025 -9.517 1.00 0.00 C ATOM 766 O LEU A 128 14.885 -4.064 -8.765 1.00 0.00 O ATOM 767 CB LEU A 128 14.060 -7.174 -8.404 1.00 0.00 C ATOM 768 CG LEU A 128 14.217 -8.694 -8.223 1.00 0.00 C ATOM 769 CD1 LEU A 128 13.051 -9.223 -7.390 1.00 0.00 C ATOM 770 CD2 LEU A 128 14.222 -9.450 -9.555 1.00 0.00 C ATOM 0 H LEU A 128 16.382 -5.563 -7.676 1.00 0.00 H new ATOM 0 HA LEU A 128 15.465 -6.961 -10.065 1.00 0.00 H new ATOM 0 HB2 LEU A 128 13.955 -6.725 -7.417 1.00 0.00 H new ATOM 0 HB3 LEU A 128 13.128 -6.991 -8.938 1.00 0.00 H new ATOM 0 HG LEU A 128 15.176 -8.858 -7.731 1.00 0.00 H new ATOM 0 HD11 LEU A 128 13.157 -10.300 -7.258 1.00 0.00 H new ATOM 0 HD12 LEU A 128 13.051 -8.737 -6.415 1.00 0.00 H new ATOM 0 HD13 LEU A 128 12.112 -9.011 -7.902 1.00 0.00 H new ATOM 0 HD21 LEU A 128 14.335 -10.518 -9.367 1.00 0.00 H new ATOM 0 HD22 LEU A 128 13.283 -9.271 -10.078 1.00 0.00 H new ATOM 0 HD23 LEU A 128 15.052 -9.100 -10.169 1.00 0.00 H new ATOM 782 N LYS A 129 14.027 -4.902 -10.667 1.00 0.00 N ATOM 783 CA LYS A 129 13.297 -3.686 -11.069 1.00 0.00 C ATOM 784 C LYS A 129 11.940 -3.604 -10.360 1.00 0.00 C ATOM 785 O LYS A 129 11.368 -4.621 -9.962 1.00 0.00 O ATOM 786 CB LYS A 129 13.097 -3.680 -12.598 1.00 0.00 C ATOM 787 CG LYS A 129 14.402 -3.631 -13.415 1.00 0.00 C ATOM 788 CD LYS A 129 15.234 -2.364 -13.163 1.00 0.00 C ATOM 789 CE LYS A 129 16.481 -2.367 -14.052 1.00 0.00 C ATOM 790 NZ LYS A 129 17.399 -1.254 -13.705 1.00 0.00 N ATOM 0 H LYS A 129 13.973 -5.651 -11.357 1.00 0.00 H new ATOM 0 HA LYS A 129 13.886 -2.816 -10.778 1.00 0.00 H new ATOM 0 HB2 LYS A 129 12.539 -4.573 -12.882 1.00 0.00 H new ATOM 0 HB3 LYS A 129 12.482 -2.821 -12.868 1.00 0.00 H new ATOM 0 HG2 LYS A 129 15.005 -4.506 -13.174 1.00 0.00 H new ATOM 0 HG3 LYS A 129 14.160 -3.692 -14.476 1.00 0.00 H new ATOM 0 HD2 LYS A 129 14.633 -1.478 -13.369 1.00 0.00 H new ATOM 0 HD3 LYS A 129 15.526 -2.314 -12.114 1.00 0.00 H new ATOM 0 HE2 LYS A 129 17.003 -3.318 -13.945 1.00 0.00 H new ATOM 0 HE3 LYS A 129 16.184 -2.283 -15.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 129 18.233 -1.285 -14.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 129 16.907 -0.346 -13.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 129 17.701 -1.349 -12.714 1.00 0.00 H new ATOM 804 N ARG A 130 11.367 -2.397 -10.277 1.00 0.00 N ATOM 805 CA ARG A 130 10.015 -2.140 -9.752 1.00 0.00 C ATOM 806 C ARG A 130 8.908 -2.903 -10.498 1.00 0.00 C ATOM 807 O ARG A 130 7.894 -3.258 -9.904 1.00 0.00 O ATOM 808 CB ARG A 130 9.794 -0.619 -9.758 1.00 0.00 C ATOM 809 CG ARG A 130 8.540 -0.253 -8.969 1.00 0.00 C ATOM 810 CD ARG A 130 8.468 1.257 -8.700 1.00 0.00 C ATOM 811 NE ARG A 130 7.274 1.612 -7.907 1.00 0.00 N ATOM 812 CZ ARG A 130 7.044 2.763 -7.299 1.00 0.00 C ATOM 813 NH1 ARG A 130 7.883 3.758 -7.335 1.00 0.00 N ATOM 814 NH2 ARG A 130 5.941 2.947 -6.637 1.00 0.00 N ATOM 0 H ARG A 130 11.842 -1.547 -10.581 1.00 0.00 H new ATOM 0 HA ARG A 130 9.950 -2.524 -8.734 1.00 0.00 H new ATOM 0 HB2 ARG A 130 10.661 -0.119 -9.326 1.00 0.00 H new ATOM 0 HB3 ARG A 130 9.700 -0.264 -10.784 1.00 0.00 H new ATOM 0 HG2 ARG A 130 7.655 -0.568 -9.522 1.00 0.00 H new ATOM 0 HG3 ARG A 130 8.533 -0.793 -8.022 1.00 0.00 H new ATOM 0 HD2 ARG A 130 9.365 1.576 -8.170 1.00 0.00 H new ATOM 0 HD3 ARG A 130 8.449 1.795 -9.648 1.00 0.00 H new ATOM 0 HE ARG A 130 6.553 0.896 -7.819 1.00 0.00 H new ATOM 0 HH11 ARG A 130 8.760 3.667 -7.848 1.00 0.00 H new ATOM 0 HH12 ARG A 130 7.663 4.628 -6.850 1.00 0.00 H new ATOM 0 HH21 ARG A 130 5.247 2.201 -6.585 1.00 0.00 H new ATOM 0 HH22 ARG A 130 5.769 3.837 -6.170 1.00 0.00 H new ATOM 828 N MET A 131 9.142 -3.243 -11.766 1.00 0.00 N ATOM 829 CA MET A 131 8.330 -4.153 -12.589 1.00 0.00 C ATOM 830 C MET A 131 8.111 -5.550 -11.959 1.00 0.00 C ATOM 831 O MET A 131 7.167 -6.256 -12.324 1.00 0.00 O ATOM 832 CB MET A 131 9.022 -4.251 -13.960 1.00 0.00 C ATOM 833 CG MET A 131 8.204 -5.014 -15.003 1.00 0.00 C ATOM 834 SD MET A 131 8.925 -5.055 -16.670 1.00 0.00 S ATOM 835 CE MET A 131 8.654 -3.338 -17.198 1.00 0.00 C ATOM 0 H MET A 131 9.944 -2.874 -12.277 1.00 0.00 H new ATOM 0 HA MET A 131 7.323 -3.746 -12.677 1.00 0.00 H new ATOM 0 HB2 MET A 131 9.221 -3.245 -14.330 1.00 0.00 H new ATOM 0 HB3 MET A 131 9.987 -4.742 -13.837 1.00 0.00 H new ATOM 0 HG2 MET A 131 8.069 -6.039 -14.657 1.00 0.00 H new ATOM 0 HG3 MET A 131 7.213 -4.565 -15.064 1.00 0.00 H new ATOM 0 HE1 MET A 131 8.929 -3.232 -18.247 1.00 0.00 H new ATOM 0 HE2 MET A 131 7.603 -3.080 -17.071 1.00 0.00 H new ATOM 0 HE3 MET A 131 9.267 -2.670 -16.593 1.00 0.00 H new ATOM 845 N HIS A 132 8.943 -5.941 -10.986 1.00 0.00 N ATOM 846 CA HIS A 132 8.980 -7.277 -10.366 1.00 0.00 C ATOM 847 C HIS A 132 8.805 -7.239 -8.835 1.00 0.00 C ATOM 848 O HIS A 132 9.030 -8.248 -8.163 1.00 0.00 O ATOM 849 CB HIS A 132 10.288 -7.975 -10.782 1.00 0.00 C ATOM 850 CG HIS A 132 10.469 -8.056 -12.280 1.00 0.00 C ATOM 851 ND1 HIS A 132 11.395 -7.323 -13.029 1.00 0.00 N ATOM 852 CD2 HIS A 132 9.705 -8.801 -13.131 1.00 0.00 C ATOM 853 CE1 HIS A 132 11.167 -7.645 -14.314 1.00 0.00 C ATOM 854 NE2 HIS A 132 10.160 -8.533 -14.403 1.00 0.00 N ATOM 0 H HIS A 132 9.640 -5.310 -10.590 1.00 0.00 H new ATOM 0 HA HIS A 132 8.127 -7.851 -10.729 1.00 0.00 H new ATOM 0 HB2 HIS A 132 11.132 -7.438 -10.349 1.00 0.00 H new ATOM 0 HB3 HIS A 132 10.303 -8.982 -10.366 1.00 0.00 H new ATOM 0 HD2 HIS A 132 8.901 -9.470 -12.860 1.00 0.00 H new ATOM 0 HE1 HIS A 132 11.714 -7.247 -15.156 1.00 0.00 H new ATOM 0 HE2 HIS A 132 9.796 -8.938 -15.265 1.00 0.00 H new ATOM 862 N ILE A 133 8.379 -6.092 -8.290 1.00 0.00 N ATOM 863 CA ILE A 133 8.185 -5.823 -6.855 1.00 0.00 C ATOM 864 C ILE A 133 6.834 -5.111 -6.654 1.00 0.00 C ATOM 865 O ILE A 133 6.499 -4.172 -7.380 1.00 0.00 O ATOM 866 CB ILE A 133 9.340 -4.950 -6.294 1.00 0.00 C ATOM 867 CG1 ILE A 133 10.736 -5.576 -6.535 1.00 0.00 C ATOM 868 CG2 ILE A 133 9.138 -4.699 -4.785 1.00 0.00 C ATOM 869 CD1 ILE A 133 11.895 -4.647 -6.144 1.00 0.00 C ATOM 0 H ILE A 133 8.148 -5.283 -8.866 1.00 0.00 H new ATOM 0 HA ILE A 133 8.187 -6.769 -6.313 1.00 0.00 H new ATOM 0 HB ILE A 133 9.309 -4.005 -6.836 1.00 0.00 H new ATOM 0 HG12 ILE A 133 10.814 -6.502 -5.966 1.00 0.00 H new ATOM 0 HG13 ILE A 133 10.831 -5.840 -7.588 1.00 0.00 H new ATOM 0 HG21 ILE A 133 9.955 -4.086 -4.406 1.00 0.00 H new ATOM 0 HG22 ILE A 133 8.192 -4.182 -4.626 1.00 0.00 H new ATOM 0 HG23 ILE A 133 9.124 -5.652 -4.256 1.00 0.00 H new ATOM 0 HD11 ILE A 133 12.844 -5.147 -6.338 1.00 0.00 H new ATOM 0 HD12 ILE A 133 11.841 -3.731 -6.732 1.00 0.00 H new ATOM 0 HD13 ILE A 133 11.824 -4.403 -5.084 1.00 0.00 H new ATOM 881 N LYS A 134 6.073 -5.525 -5.636 1.00 0.00 N ATOM 882 CA LYS A 134 4.775 -4.954 -5.240 1.00 0.00 C ATOM 883 C LYS A 134 4.734 -4.722 -3.728 1.00 0.00 C ATOM 884 O LYS A 134 5.372 -5.447 -2.964 1.00 0.00 O ATOM 885 CB LYS A 134 3.634 -5.899 -5.665 1.00 0.00 C ATOM 886 CG LYS A 134 3.588 -6.155 -7.183 1.00 0.00 C ATOM 887 CD LYS A 134 2.413 -7.046 -7.613 1.00 0.00 C ATOM 888 CE LYS A 134 2.543 -8.470 -7.060 1.00 0.00 C ATOM 889 NZ LYS A 134 1.475 -9.357 -7.588 1.00 0.00 N ATOM 0 H LYS A 134 6.354 -6.301 -5.037 1.00 0.00 H new ATOM 0 HA LYS A 134 4.646 -3.995 -5.741 1.00 0.00 H new ATOM 0 HB2 LYS A 134 3.748 -6.851 -5.146 1.00 0.00 H new ATOM 0 HB3 LYS A 134 2.682 -5.474 -5.346 1.00 0.00 H new ATOM 0 HG2 LYS A 134 3.520 -5.200 -7.704 1.00 0.00 H new ATOM 0 HG3 LYS A 134 4.522 -6.622 -7.494 1.00 0.00 H new ATOM 0 HD2 LYS A 134 1.478 -6.606 -7.266 1.00 0.00 H new ATOM 0 HD3 LYS A 134 2.364 -7.082 -8.701 1.00 0.00 H new ATOM 0 HE2 LYS A 134 3.519 -8.877 -7.324 1.00 0.00 H new ATOM 0 HE3 LYS A 134 2.492 -8.445 -5.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 134 0.783 -9.552 -6.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 134 0.998 -8.889 -8.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 134 1.895 -10.251 -7.912 1.00 0.00 H new ATOM 903 N ALA A 135 3.974 -3.724 -3.287 1.00 0.00 N ATOM 904 CA ALA A 135 3.779 -3.430 -1.867 1.00 0.00 C ATOM 905 C ALA A 135 3.081 -4.593 -1.132 1.00 0.00 C ATOM 906 O ALA A 135 2.306 -5.350 -1.727 1.00 0.00 O ATOM 907 CB ALA A 135 2.984 -2.124 -1.745 1.00 0.00 C ATOM 0 H ALA A 135 3.471 -3.090 -3.908 1.00 0.00 H new ATOM 0 HA ALA A 135 4.750 -3.310 -1.386 1.00 0.00 H new ATOM 0 HB1 ALA A 135 2.829 -1.889 -0.692 1.00 0.00 H new ATOM 0 HB2 ALA A 135 3.539 -1.315 -2.219 1.00 0.00 H new ATOM 0 HB3 ALA A 135 2.018 -2.239 -2.237 1.00 0.00 H new ATOM 913 N MET A 136 3.334 -4.716 0.173 1.00 0.00 N ATOM 914 CA MET A 136 2.665 -5.695 1.041 1.00 0.00 C ATOM 915 C MET A 136 1.135 -5.469 1.032 1.00 0.00 C ATOM 916 O MET A 136 0.699 -4.339 1.290 1.00 0.00 O ATOM 917 CB MET A 136 3.230 -5.582 2.471 1.00 0.00 C ATOM 918 CG MET A 136 3.211 -6.922 3.212 1.00 0.00 C ATOM 919 SD MET A 136 4.485 -8.075 2.627 1.00 0.00 S ATOM 920 CE MET A 136 4.091 -9.530 3.632 1.00 0.00 C ATOM 0 H MET A 136 4.014 -4.135 0.664 1.00 0.00 H new ATOM 0 HA MET A 136 2.855 -6.700 0.665 1.00 0.00 H new ATOM 0 HB2 MET A 136 4.253 -5.209 2.426 1.00 0.00 H new ATOM 0 HB3 MET A 136 2.648 -4.851 3.032 1.00 0.00 H new ATOM 0 HG2 MET A 136 3.353 -6.743 4.278 1.00 0.00 H new ATOM 0 HG3 MET A 136 2.230 -7.382 3.093 1.00 0.00 H new ATOM 0 HE1 MET A 136 4.785 -10.336 3.394 1.00 0.00 H new ATOM 0 HE2 MET A 136 4.178 -9.277 4.689 1.00 0.00 H new ATOM 0 HE3 MET A 136 3.072 -9.854 3.419 1.00 0.00 H new