USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 244 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00451 USER MOD Single : A 28 SER OG : rot 82:sc= 0.801 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 45 N LYS A 3 -11.410 -5.803 0.354 1.00 0.00 N ATOM 46 CA LYS A 3 -11.705 -4.848 -0.752 1.00 0.00 C ATOM 47 C LYS A 3 -10.955 -3.520 -0.441 1.00 0.00 C ATOM 48 O LYS A 3 -11.480 -2.615 0.216 1.00 0.00 O ATOM 49 CB LYS A 3 -13.235 -4.631 -0.935 1.00 0.00 C ATOM 50 CG LYS A 3 -14.013 -5.851 -1.476 1.00 0.00 C ATOM 51 CD LYS A 3 -15.513 -5.562 -1.701 1.00 0.00 C ATOM 52 CE LYS A 3 -16.339 -6.770 -2.185 1.00 0.00 C ATOM 53 NZ LYS A 3 -16.032 -7.172 -3.572 1.00 0.00 N ATOM 0 HA LYS A 3 -11.355 -5.254 -1.701 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -13.663 -4.345 0.026 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -13.388 -3.792 -1.614 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -13.566 -6.171 -2.417 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -13.910 -6.680 -0.776 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -15.942 -5.197 -0.768 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -15.608 -4.759 -2.432 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -16.157 -7.615 -1.521 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -17.399 -6.529 -2.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -16.620 -7.988 -3.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -16.231 -6.380 -4.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -15.028 -7.432 -3.644 1.00 0.00 H new ATOM 66 N CYS A 4 -9.701 -3.449 -0.923 1.00 0.00 N ATOM 67 CA CYS A 4 -8.747 -2.319 -0.718 1.00 0.00 C ATOM 68 C CYS A 4 -8.394 -1.934 0.754 1.00 0.00 C ATOM 69 O CYS A 4 -8.981 -2.423 1.725 1.00 0.00 O ATOM 70 CB CYS A 4 -9.072 -1.131 -1.628 1.00 0.00 C ATOM 71 SG CYS A 4 -10.410 -0.083 -1.050 1.00 0.00 S ATOM 0 H CYS A 4 -9.300 -4.198 -1.487 1.00 0.00 H new ATOM 0 HA CYS A 4 -7.789 -2.726 -1.041 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.175 -0.522 -1.741 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -9.327 -1.509 -2.618 1.00 0.00 H new ATOM 76 N ILE A 5 -7.373 -1.072 0.883 1.00 0.00 N ATOM 77 CA ILE A 5 -6.721 -0.733 2.171 1.00 0.00 C ATOM 78 C ILE A 5 -7.325 0.588 2.752 1.00 0.00 C ATOM 79 O ILE A 5 -7.909 0.546 3.839 1.00 0.00 O ATOM 80 CB ILE A 5 -5.170 -0.773 1.922 1.00 0.00 C ATOM 81 CG1 ILE A 5 -4.607 -2.196 1.624 1.00 0.00 C ATOM 82 CG2 ILE A 5 -4.332 -0.115 3.023 1.00 0.00 C ATOM 83 CD1 ILE A 5 -4.721 -3.272 2.706 1.00 0.00 C ATOM 0 H ILE A 5 -6.967 -0.580 0.087 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.917 -1.450 2.968 1.00 0.00 H new ATOM 0 HB ILE A 5 -5.066 -0.171 1.020 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.109 -2.570 0.732 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -3.551 -2.088 1.375 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -3.275 -0.189 2.769 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.611 0.935 3.114 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.513 -0.622 3.971 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.283 -4.202 2.342 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.190 -2.946 3.600 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -5.771 -3.435 2.947 1.00 0.00 H new ATOM 95 N ALA A 6 -7.157 1.743 2.064 1.00 0.00 N ATOM 96 CA ALA A 6 -7.562 3.093 2.559 1.00 0.00 C ATOM 97 C ALA A 6 -6.816 3.570 3.849 1.00 0.00 C ATOM 98 O ALA A 6 -7.432 3.842 4.885 1.00 0.00 O ATOM 99 CB ALA A 6 -9.100 3.249 2.612 1.00 0.00 C ATOM 0 H ALA A 6 -6.732 1.770 1.137 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.211 3.802 1.809 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.352 4.245 2.977 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -9.514 3.113 1.613 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.519 2.499 3.283 1.00 0.00 H new ATOM 105 N LYS A 7 -5.474 3.655 3.761 1.00 0.00 N ATOM 106 CA LYS A 7 -4.575 4.036 4.885 1.00 0.00 C ATOM 107 C LYS A 7 -3.132 4.109 4.319 1.00 0.00 C ATOM 108 O LYS A 7 -2.617 3.127 3.773 1.00 0.00 O ATOM 109 CB LYS A 7 -4.634 3.140 6.166 1.00 0.00 C ATOM 110 CG LYS A 7 -4.716 1.606 6.014 1.00 0.00 C ATOM 111 CD LYS A 7 -5.019 0.816 7.303 1.00 0.00 C ATOM 112 CE LYS A 7 -3.982 0.950 8.436 1.00 0.00 C ATOM 113 NZ LYS A 7 -4.347 0.125 9.601 1.00 0.00 N ATOM 0 H LYS A 7 -4.970 3.459 2.896 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.930 4.998 5.255 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.749 3.363 6.762 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.499 3.458 6.748 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.487 1.374 5.279 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.770 1.250 5.607 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.988 1.138 7.684 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.113 -0.239 7.046 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.000 0.650 8.070 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.904 1.994 8.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.629 0.238 10.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.273 0.428 9.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.397 -0.874 9.317 1.00 0.00 H new ATOM 126 N ASP A 8 -2.471 5.275 4.480 1.00 0.00 N ATOM 127 CA ASP A 8 -1.133 5.549 3.952 1.00 0.00 C ATOM 128 C ASP A 8 -0.073 4.861 4.845 1.00 0.00 C ATOM 129 O ASP A 8 0.079 5.207 6.022 1.00 0.00 O ATOM 130 CB ASP A 8 -0.970 7.087 3.993 1.00 0.00 C ATOM 131 CG ASP A 8 -1.970 7.985 3.239 1.00 0.00 C ATOM 132 OD1 ASP A 8 -2.815 8.676 3.806 1.00 0.00 O ATOM 133 OD2 ASP A 8 -1.812 7.917 1.878 1.00 0.00 O ATOM 0 H ASP A 8 -2.867 6.063 4.992 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.003 5.168 2.939 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.989 7.388 5.040 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.025 7.318 3.613 1.00 0.00 H new ATOM 139 N TYR A 9 0.668 3.902 4.267 1.00 0.00 N ATOM 140 CA TYR A 9 1.532 2.959 4.988 1.00 0.00 C ATOM 141 C TYR A 9 0.616 1.877 5.663 1.00 0.00 C ATOM 142 O TYR A 9 0.768 1.580 6.855 1.00 0.00 O ATOM 143 CB TYR A 9 2.625 3.486 5.971 1.00 0.00 C ATOM 144 CG TYR A 9 3.484 4.695 5.578 1.00 0.00 C ATOM 145 CD1 TYR A 9 4.606 4.538 4.759 1.00 0.00 C ATOM 146 CD2 TYR A 9 3.180 5.962 6.089 1.00 0.00 C ATOM 147 CE1 TYR A 9 5.401 5.637 4.445 1.00 0.00 C ATOM 148 CE2 TYR A 9 3.965 7.062 5.763 1.00 0.00 C ATOM 149 CZ TYR A 9 5.083 6.899 4.948 1.00 0.00 C ATOM 150 OH TYR A 9 5.844 7.985 4.603 1.00 0.00 O ATOM 0 H TYR A 9 0.682 3.759 3.257 1.00 0.00 H new ATOM 0 HA TYR A 9 2.180 2.560 4.208 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.127 3.732 6.909 1.00 0.00 H new ATOM 0 HB3 TYR A 9 3.303 2.658 6.177 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.857 3.562 4.369 1.00 0.00 H new ATOM 0 HD2 TYR A 9 2.329 6.086 6.742 1.00 0.00 H new ATOM 0 HE1 TYR A 9 6.266 5.512 3.810 1.00 0.00 H new ATOM 0 HE2 TYR A 9 3.709 8.041 6.141 1.00 0.00 H new ATOM 0 HH TYR A 9 5.486 8.787 5.038 1.00 0.00 H new ATOM 160 N GLY A 10 -0.346 1.286 4.912 1.00 0.00 N ATOM 161 CA GLY A 10 -1.185 0.185 5.421 1.00 0.00 C ATOM 162 C GLY A 10 -0.396 -1.131 5.435 1.00 0.00 C ATOM 163 O GLY A 10 0.799 -1.096 5.731 1.00 0.00 O ATOM 0 H GLY A 10 -0.556 1.557 3.952 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.531 0.419 6.428 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.072 0.077 4.797 1.00 0.00 H new ATOM 167 N ARG A 11 -1.072 -2.270 5.260 1.00 0.00 N ATOM 168 CA ARG A 11 -0.476 -3.615 5.466 1.00 0.00 C ATOM 169 C ARG A 11 -1.101 -4.536 4.381 1.00 0.00 C ATOM 170 O ARG A 11 -2.001 -5.354 4.595 1.00 0.00 O ATOM 171 CB ARG A 11 -0.698 -4.079 6.937 1.00 0.00 C ATOM 172 CG ARG A 11 -0.210 -5.493 7.332 1.00 0.00 C ATOM 173 CD ARG A 11 1.293 -5.759 7.124 1.00 0.00 C ATOM 174 NE ARG A 11 1.664 -7.122 7.624 1.00 0.00 N ATOM 175 CZ ARG A 11 2.253 -7.511 8.685 1.00 0.00 C ATOM 176 NH1 ARG A 11 2.683 -6.675 9.625 1.00 0.00 N ATOM 177 NH2 ARG A 11 2.444 -8.806 8.859 1.00 0.00 N ATOM 0 H ARG A 11 -2.050 -2.297 4.971 1.00 0.00 H new ATOM 0 HA ARG A 11 0.607 -3.632 5.343 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.206 -3.360 7.592 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.766 -4.023 7.148 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.449 -5.660 8.382 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.774 -6.227 6.756 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.539 -5.675 6.065 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.877 -5.003 7.648 1.00 0.00 H new ATOM 0 HE ARG A 11 1.395 -7.881 6.998 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.547 -5.670 9.515 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.149 -7.038 10.456 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.123 -9.468 8.153 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.913 -9.144 9.699 1.00 0.00 H new ATOM 190 N CYS A 12 -0.545 -4.322 3.195 1.00 0.00 N ATOM 191 CA CYS A 12 -1.027 -4.882 1.916 1.00 0.00 C ATOM 192 C CYS A 12 -0.286 -6.186 1.524 1.00 0.00 C ATOM 193 O CYS A 12 0.541 -6.739 2.261 1.00 0.00 O ATOM 194 CB CYS A 12 -0.829 -3.738 0.917 1.00 0.00 C ATOM 195 SG CYS A 12 0.916 -3.590 0.554 1.00 0.00 S ATOM 0 H CYS A 12 0.282 -3.736 3.082 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.069 -5.200 1.960 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.390 -3.933 0.003 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.209 -2.804 1.331 1.00 0.00 H new ATOM 200 N LYS A 13 -0.614 -6.653 0.315 1.00 0.00 N ATOM 201 CA LYS A 13 0.149 -7.724 -0.367 1.00 0.00 C ATOM 202 C LYS A 13 0.030 -7.514 -1.905 1.00 0.00 C ATOM 203 O LYS A 13 -1.017 -7.128 -2.440 1.00 0.00 O ATOM 204 CB LYS A 13 -0.307 -9.128 0.116 1.00 0.00 C ATOM 205 CG LYS A 13 0.591 -10.292 -0.357 1.00 0.00 C ATOM 206 CD LYS A 13 0.065 -11.696 -0.029 1.00 0.00 C ATOM 207 CE LYS A 13 0.089 -12.061 1.469 1.00 0.00 C ATOM 208 NZ LYS A 13 -0.367 -13.443 1.692 1.00 0.00 N ATOM 0 H LYS A 13 -1.409 -6.307 -0.222 1.00 0.00 H new ATOM 0 HA LYS A 13 1.206 -7.669 -0.108 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -0.339 -9.131 1.206 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.324 -9.306 -0.233 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.723 -10.213 -1.436 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.577 -10.176 0.094 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.959 -11.779 -0.393 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.658 -12.428 -0.577 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.100 -11.943 1.858 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.548 -11.372 2.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.339 -13.658 2.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.341 -13.548 1.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.257 -14.101 1.182 1.00 0.00 H new ATOM 221 N TRP A 14 1.147 -7.797 -2.604 1.00 0.00 N ATOM 222 CA TRP A 14 1.177 -7.900 -4.089 1.00 0.00 C ATOM 223 C TRP A 14 0.778 -9.376 -4.380 1.00 0.00 C ATOM 224 O TRP A 14 1.545 -10.321 -4.165 1.00 0.00 O ATOM 225 CB TRP A 14 2.562 -7.493 -4.662 1.00 0.00 C ATOM 226 CG TRP A 14 2.854 -5.991 -4.884 1.00 0.00 C ATOM 227 CD1 TRP A 14 1.969 -4.877 -4.825 1.00 0.00 C ATOM 228 CD2 TRP A 14 4.079 -5.449 -5.257 1.00 0.00 C ATOM 229 NE1 TRP A 14 2.600 -3.685 -5.224 1.00 0.00 N ATOM 230 CE2 TRP A 14 3.912 -4.054 -5.450 1.00 0.00 C ATOM 231 CE3 TRP A 14 5.364 -6.038 -5.392 1.00 0.00 C ATOM 232 CZ2 TRP A 14 5.026 -3.236 -5.754 1.00 0.00 C ATOM 233 CZ3 TRP A 14 6.447 -5.213 -5.701 1.00 0.00 C ATOM 234 CH2 TRP A 14 6.281 -3.834 -5.877 1.00 0.00 C ATOM 0 H TRP A 14 2.053 -7.961 -2.164 1.00 0.00 H new ATOM 0 HA TRP A 14 0.490 -7.211 -4.582 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.327 -7.884 -3.991 1.00 0.00 H new ATOM 0 HB3 TRP A 14 2.688 -8.000 -5.618 1.00 0.00 H new ATOM 0 HD1 TRP A 14 0.937 -4.940 -4.512 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.184 -2.759 -5.324 1.00 0.00 H new ATOM 0 HE3 TRP A 14 5.501 -7.101 -5.259 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 4.907 -2.171 -5.888 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 7.431 -5.646 -5.806 1.00 0.00 H new ATOM 0 HH2 TRP A 14 7.139 -3.222 -6.112 1.00 0.00 H new ATOM 245 N GLY A 15 -0.480 -9.518 -4.814 1.00 0.00 N ATOM 246 CA GLY A 15 -1.205 -10.811 -4.834 1.00 0.00 C ATOM 247 C GLY A 15 -2.156 -10.930 -3.605 1.00 0.00 C ATOM 248 O GLY A 15 -2.143 -11.945 -2.904 1.00 0.00 O ATOM 0 H GLY A 15 -1.035 -8.738 -5.166 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.781 -10.896 -5.755 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.490 -11.634 -4.828 1.00 0.00 H new ATOM 252 N GLY A 16 -2.976 -9.888 -3.377 1.00 0.00 N ATOM 253 CA GLY A 16 -3.777 -9.714 -2.155 1.00 0.00 C ATOM 254 C GLY A 16 -4.773 -8.574 -2.368 1.00 0.00 C ATOM 255 O GLY A 16 -5.430 -8.432 -3.406 1.00 0.00 O ATOM 0 H GLY A 16 -3.102 -9.131 -4.049 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.307 -10.637 -1.918 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.128 -9.493 -1.308 1.00 0.00 H new ATOM 259 N THR A 17 -4.810 -7.737 -1.335 1.00 0.00 N ATOM 260 CA THR A 17 -5.546 -6.440 -1.367 1.00 0.00 C ATOM 261 C THR A 17 -4.874 -5.442 -2.382 1.00 0.00 C ATOM 262 O THR A 17 -3.652 -5.267 -2.299 1.00 0.00 O ATOM 263 CB THR A 17 -5.711 -5.708 0.011 1.00 0.00 C ATOM 264 OG1 THR A 17 -5.360 -6.505 1.136 1.00 0.00 O ATOM 265 CG2 THR A 17 -7.121 -5.177 0.220 1.00 0.00 C ATOM 0 H THR A 17 -4.339 -7.921 -0.449 1.00 0.00 H new ATOM 0 HA THR A 17 -6.550 -6.725 -1.681 1.00 0.00 H new ATOM 0 HB THR A 17 -5.007 -4.878 -0.050 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.486 -5.985 1.957 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.183 -4.679 1.188 1.00 0.00 H new ATOM 0 HG22 THR A 17 -7.363 -4.466 -0.570 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.829 -6.005 0.192 1.00 0.00 H new ATOM 273 N PRO A 18 -5.600 -4.750 -3.305 1.00 0.00 N ATOM 274 CA PRO A 18 -4.999 -3.752 -4.247 1.00 0.00 C ATOM 275 C PRO A 18 -4.321 -2.442 -3.747 1.00 0.00 C ATOM 276 O PRO A 18 -3.383 -1.911 -4.345 1.00 0.00 O ATOM 277 CB PRO A 18 -6.211 -3.420 -5.158 1.00 0.00 C ATOM 278 CG PRO A 18 -7.397 -3.586 -4.200 1.00 0.00 C ATOM 279 CD PRO A 18 -7.057 -4.897 -3.509 1.00 0.00 C ATOM 0 HA PRO A 18 -4.111 -4.214 -4.678 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.152 -2.409 -5.560 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.278 -4.098 -6.009 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.471 -2.759 -3.494 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.347 -3.638 -4.731 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.594 -5.016 -2.568 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -7.300 -5.762 -4.126 1.00 0.00 H new ATOM 287 N CYS A 19 -4.924 -1.956 -2.676 1.00 0.00 N ATOM 288 CA CYS A 19 -4.782 -0.582 -2.125 1.00 0.00 C ATOM 289 C CYS A 19 -5.727 0.358 -2.925 1.00 0.00 C ATOM 290 O CYS A 19 -5.985 0.190 -4.125 1.00 0.00 O ATOM 291 CB CYS A 19 -3.366 -0.053 -1.841 1.00 0.00 C ATOM 292 SG CYS A 19 -2.665 -1.180 -0.628 1.00 0.00 S ATOM 0 H CYS A 19 -5.565 -2.525 -2.123 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.105 -0.619 -1.085 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.765 -0.032 -2.750 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.398 0.967 -1.457 1.00 0.00 H new ATOM 297 N CYS A 20 -6.283 1.331 -2.201 1.00 0.00 N ATOM 298 CA CYS A 20 -7.490 2.070 -2.666 1.00 0.00 C ATOM 299 C CYS A 20 -7.290 3.360 -3.498 1.00 0.00 C ATOM 300 O CYS A 20 -7.646 3.368 -4.680 1.00 0.00 O ATOM 301 CB CYS A 20 -8.490 2.239 -1.487 1.00 0.00 C ATOM 302 SG CYS A 20 -10.126 1.659 -1.980 1.00 0.00 S ATOM 0 H CYS A 20 -5.930 1.635 -1.294 1.00 0.00 H new ATOM 0 HA CYS A 20 -7.918 1.427 -3.435 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.142 1.677 -0.620 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.541 3.286 -1.189 1.00 0.00 H new ATOM 307 N ARG A 21 -6.770 4.441 -2.890 1.00 0.00 N ATOM 308 CA ARG A 21 -6.809 5.804 -3.498 1.00 0.00 C ATOM 309 C ARG A 21 -5.381 6.272 -3.903 1.00 0.00 C ATOM 310 O ARG A 21 -4.812 7.196 -3.310 1.00 0.00 O ATOM 311 CB ARG A 21 -7.528 6.783 -2.516 1.00 0.00 C ATOM 312 CG ARG A 21 -8.926 6.358 -1.985 1.00 0.00 C ATOM 313 CD ARG A 21 -9.498 7.251 -0.866 1.00 0.00 C ATOM 314 NE ARG A 21 -8.814 7.011 0.431 1.00 0.00 N ATOM 315 CZ ARG A 21 -9.181 7.546 1.609 1.00 0.00 C ATOM 316 NH1 ARG A 21 -10.212 8.376 1.759 1.00 0.00 N ATOM 317 NH2 ARG A 21 -8.477 7.228 2.680 1.00 0.00 N ATOM 0 H ARG A 21 -6.315 4.408 -1.978 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.385 5.787 -4.423 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -6.875 6.941 -1.658 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -7.635 7.745 -3.017 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -9.628 6.352 -2.819 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -8.862 5.335 -1.615 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -9.391 8.299 -1.146 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -10.565 7.058 -0.756 1.00 0.00 H new ATOM 0 HE ARG A 21 -8.003 6.392 0.428 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -10.776 8.640 0.951 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -10.438 8.747 2.682 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.682 6.594 2.598 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -8.728 7.616 3.589 1.00 0.00 H new ATOM 330 N GLY A 22 -4.807 5.609 -4.928 1.00 0.00 N ATOM 331 CA GLY A 22 -3.425 5.876 -5.399 1.00 0.00 C ATOM 332 C GLY A 22 -2.345 5.486 -4.372 1.00 0.00 C ATOM 333 O GLY A 22 -1.842 6.363 -3.665 1.00 0.00 O ATOM 0 H GLY A 22 -5.283 4.876 -5.453 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.252 5.327 -6.324 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.327 6.936 -5.634 1.00 0.00 H new ATOM 337 N ARG A 23 -2.040 4.180 -4.269 1.00 0.00 N ATOM 338 CA ARG A 23 -1.196 3.632 -3.175 1.00 0.00 C ATOM 339 C ARG A 23 -0.232 2.527 -3.688 1.00 0.00 C ATOM 340 O ARG A 23 -0.559 1.714 -4.559 1.00 0.00 O ATOM 341 CB ARG A 23 -2.068 3.184 -1.977 1.00 0.00 C ATOM 342 CG ARG A 23 -2.288 4.294 -0.931 1.00 0.00 C ATOM 343 CD ARG A 23 -3.200 3.873 0.233 1.00 0.00 C ATOM 344 NE ARG A 23 -3.557 5.049 1.066 1.00 0.00 N ATOM 345 CZ ARG A 23 -4.730 5.709 1.012 1.00 0.00 C ATOM 346 NH1 ARG A 23 -5.721 5.387 0.192 1.00 0.00 N ATOM 347 NH2 ARG A 23 -4.912 6.733 1.823 1.00 0.00 N ATOM 0 H ARG A 23 -2.364 3.475 -4.931 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.551 4.430 -2.806 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.036 2.847 -2.348 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.597 2.328 -1.494 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.322 4.601 -0.531 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.721 5.165 -1.424 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.105 3.408 -0.157 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.696 3.126 0.846 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.860 5.383 1.731 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.619 4.598 -0.447 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.586 5.928 0.200 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.174 7.008 2.471 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.791 7.250 1.802 1.00 0.00 H new ATOM 360 N GLY A 24 0.975 2.548 -3.099 1.00 0.00 N ATOM 361 CA GLY A 24 2.115 1.671 -3.458 1.00 0.00 C ATOM 362 C GLY A 24 1.893 0.152 -3.444 1.00 0.00 C ATOM 363 O GLY A 24 1.600 -0.505 -4.446 1.00 0.00 O ATOM 0 H GLY A 24 1.196 3.191 -2.339 1.00 0.00 H new ATOM 0 HA2 GLY A 24 2.448 1.950 -4.458 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.935 1.894 -2.775 1.00 0.00 H new ATOM 367 N CYS A 25 2.090 -0.317 -2.228 1.00 0.00 N ATOM 368 CA CYS A 25 2.183 -1.746 -1.840 1.00 0.00 C ATOM 369 C CYS A 25 3.574 -2.421 -2.050 1.00 0.00 C ATOM 370 O CYS A 25 3.647 -3.623 -2.326 1.00 0.00 O ATOM 371 CB CYS A 25 0.976 -2.640 -2.229 1.00 0.00 C ATOM 372 SG CYS A 25 1.130 -4.172 -1.327 1.00 0.00 S ATOM 0 H CYS A 25 2.198 0.306 -1.428 1.00 0.00 H new ATOM 0 HA CYS A 25 2.098 -1.670 -0.756 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.037 -2.144 -1.984 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.968 -2.827 -3.303 1.00 0.00 H new ATOM 377 N ILE A 26 4.695 -1.712 -1.794 1.00 0.00 N ATOM 378 CA ILE A 26 6.035 -2.355 -1.718 1.00 0.00 C ATOM 379 C ILE A 26 6.107 -3.137 -0.377 1.00 0.00 C ATOM 380 O ILE A 26 5.595 -2.734 0.674 1.00 0.00 O ATOM 381 CB ILE A 26 7.239 -1.374 -1.864 1.00 0.00 C ATOM 382 CG1 ILE A 26 7.173 -0.621 -3.226 1.00 0.00 C ATOM 383 CG2 ILE A 26 8.587 -2.113 -1.622 1.00 0.00 C ATOM 384 CD1 ILE A 26 8.191 0.500 -3.461 1.00 0.00 C ATOM 0 H ILE A 26 4.705 -0.704 -1.637 1.00 0.00 H new ATOM 0 HA ILE A 26 6.133 -3.021 -2.575 1.00 0.00 H new ATOM 0 HB ILE A 26 7.175 -0.608 -1.092 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.290 -1.355 -4.023 1.00 0.00 H new ATOM 0 HG13 ILE A 26 6.174 -0.196 -3.328 1.00 0.00 H new ATOM 0 HG21 ILE A 26 9.412 -1.409 -1.729 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.596 -2.533 -0.616 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.698 -2.916 -2.351 1.00 0.00 H new ATOM 0 HD11 ILE A 26 8.031 0.936 -4.447 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.067 1.269 -2.699 1.00 0.00 H new ATOM 0 HD13 ILE A 26 9.200 0.093 -3.405 1.00 0.00 H new ATOM 396 N CYS A 27 6.789 -4.278 -0.504 1.00 0.00 N ATOM 397 CA CYS A 27 6.825 -5.314 0.531 1.00 0.00 C ATOM 398 C CYS A 27 8.011 -5.250 1.547 1.00 0.00 C ATOM 399 O CYS A 27 8.797 -4.299 1.593 1.00 0.00 O ATOM 400 CB CYS A 27 6.573 -6.676 -0.151 1.00 0.00 C ATOM 401 SG CYS A 27 4.876 -6.751 -0.722 1.00 0.00 S ATOM 0 H CYS A 27 7.335 -4.510 -1.333 1.00 0.00 H new ATOM 0 HA CYS A 27 6.016 -5.124 1.237 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.257 -6.807 -0.990 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.769 -7.488 0.550 1.00 0.00 H new ATOM 406 N SER A 28 8.055 -6.274 2.418 1.00 0.00 N ATOM 407 CA SER A 28 9.134 -6.506 3.440 1.00 0.00 C ATOM 408 C SER A 28 10.588 -6.899 3.041 1.00 0.00 C ATOM 409 O SER A 28 11.551 -6.858 3.810 1.00 0.00 O ATOM 410 CB SER A 28 8.611 -7.699 4.281 1.00 0.00 C ATOM 411 OG SER A 28 8.365 -7.309 5.624 1.00 0.00 O ATOM 0 H SER A 28 7.330 -6.991 2.445 1.00 0.00 H new ATOM 0 HA SER A 28 9.272 -5.521 3.886 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.694 -8.086 3.838 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.340 -8.509 4.262 1.00 0.00 H new ATOM 0 HG SER A 28 7.484 -6.883 5.685 1.00 0.00 H new ATOM 417 N ILE A 29 10.585 -7.362 1.816 1.00 0.00 N ATOM 418 CA ILE A 29 11.642 -8.104 1.083 1.00 0.00 C ATOM 419 C ILE A 29 11.376 -9.614 1.395 1.00 0.00 C ATOM 420 O ILE A 29 11.997 -10.253 2.247 1.00 0.00 O ATOM 421 CB ILE A 29 13.070 -7.467 1.128 1.00 0.00 C ATOM 422 CG1 ILE A 29 12.998 -6.004 0.566 1.00 0.00 C ATOM 423 CG2 ILE A 29 14.093 -8.297 0.319 1.00 0.00 C ATOM 424 CD1 ILE A 29 12.928 -4.888 1.615 1.00 0.00 C ATOM 0 H ILE A 29 9.765 -7.226 1.224 1.00 0.00 H new ATOM 0 HA ILE A 29 11.595 -8.017 -0.002 1.00 0.00 H new ATOM 0 HB ILE A 29 13.408 -7.454 2.164 1.00 0.00 H new ATOM 0 HG12 ILE A 29 13.873 -5.833 -0.061 1.00 0.00 H new ATOM 0 HG13 ILE A 29 12.123 -5.926 -0.079 1.00 0.00 H new ATOM 0 HG21 ILE A 29 15.072 -7.822 0.375 1.00 0.00 H new ATOM 0 HG22 ILE A 29 14.154 -9.303 0.733 1.00 0.00 H new ATOM 0 HG23 ILE A 29 13.775 -8.352 -0.722 1.00 0.00 H new ATOM 0 HD11 ILE A 29 12.882 -3.921 1.115 1.00 0.00 H new ATOM 0 HD12 ILE A 29 12.038 -5.022 2.230 1.00 0.00 H new ATOM 0 HD13 ILE A 29 13.815 -4.927 2.248 1.00 0.00 H new ATOM 436 N MET A 30 10.346 -10.085 0.670 1.00 0.00 N ATOM 437 CA MET A 30 9.614 -11.361 0.849 1.00 0.00 C ATOM 438 C MET A 30 8.467 -11.382 -0.212 1.00 0.00 C ATOM 439 O MET A 30 8.317 -12.385 -0.916 1.00 0.00 O ATOM 440 CB MET A 30 9.005 -11.600 2.268 1.00 0.00 C ATOM 441 CG MET A 30 8.430 -13.007 2.495 1.00 0.00 C ATOM 442 SD MET A 30 9.718 -14.257 2.295 1.00 0.00 S ATOM 443 CE MET A 30 8.766 -15.759 2.594 1.00 0.00 C ATOM 0 H MET A 30 9.973 -9.549 -0.114 1.00 0.00 H new ATOM 0 HA MET A 30 10.341 -12.163 0.724 1.00 0.00 H new ATOM 0 HB2 MET A 30 9.777 -11.413 3.015 1.00 0.00 H new ATOM 0 HB3 MET A 30 8.215 -10.868 2.436 1.00 0.00 H new ATOM 0 HG2 MET A 30 8.002 -13.074 3.495 1.00 0.00 H new ATOM 0 HG3 MET A 30 7.621 -13.194 1.789 1.00 0.00 H new ATOM 0 HE1 MET A 30 9.419 -16.627 2.507 1.00 0.00 H new ATOM 0 HE2 MET A 30 8.338 -15.725 3.596 1.00 0.00 H new ATOM 0 HE3 MET A 30 7.964 -15.834 1.860 1.00 0.00 H new ATOM 453 N GLY A 31 7.651 -10.303 -0.285 1.00 0.00 N ATOM 454 CA GLY A 31 6.370 -10.311 -1.030 1.00 0.00 C ATOM 455 C GLY A 31 5.119 -10.292 -0.112 1.00 0.00 C ATOM 456 O GLY A 31 4.065 -9.831 -0.553 1.00 0.00 O ATOM 0 H GLY A 31 7.859 -9.412 0.166 1.00 0.00 H new ATOM 0 HA2 GLY A 31 6.338 -9.445 -1.692 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.333 -11.198 -1.663 1.00 0.00 H new ATOM 460 N THR A 32 5.219 -10.818 1.132 1.00 0.00 N ATOM 461 CA THR A 32 4.242 -10.654 2.200 1.00 0.00 C ATOM 462 C THR A 32 4.721 -9.367 2.969 1.00 0.00 C ATOM 463 O THR A 32 5.567 -8.563 2.557 1.00 0.00 O ATOM 464 CB THR A 32 4.254 -11.974 3.067 1.00 0.00 C ATOM 465 OG1 THR A 32 5.424 -12.042 3.883 1.00 0.00 O ATOM 466 CG2 THR A 32 4.166 -13.323 2.327 1.00 0.00 C ATOM 0 H THR A 32 6.017 -11.387 1.415 1.00 0.00 H new ATOM 0 HA THR A 32 3.209 -10.517 1.880 1.00 0.00 H new ATOM 0 HB THR A 32 3.327 -11.867 3.630 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.407 -12.867 4.411 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.185 -14.137 3.051 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.238 -13.366 1.757 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.013 -13.421 1.648 1.00 0.00 H new ATOM 474 N ASN A 33 4.086 -9.198 4.116 1.00 0.00 N ATOM 475 CA ASN A 33 4.458 -8.225 5.211 1.00 0.00 C ATOM 476 C ASN A 33 4.827 -6.785 4.792 1.00 0.00 C ATOM 477 O ASN A 33 5.798 -6.141 5.202 1.00 0.00 O ATOM 478 CB ASN A 33 5.520 -8.935 6.051 1.00 0.00 C ATOM 479 CG ASN A 33 5.885 -8.402 7.452 1.00 0.00 C ATOM 480 OD1 ASN A 33 5.481 -7.323 7.885 1.00 0.00 O ATOM 481 ND2 ASN A 33 6.676 -9.164 8.189 1.00 0.00 N ATOM 0 H ASN A 33 3.257 -9.743 4.351 1.00 0.00 H new ATOM 0 HA ASN A 33 3.564 -7.996 5.791 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.198 -9.969 6.172 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.438 -8.954 5.463 1.00 0.00 H new ATOM 0 HD21 ASN A 33 6.954 -8.858 9.122 1.00 0.00 H new ATOM 0 HD22 ASN A 33 7.008 -10.057 7.825 1.00 0.00 H new ATOM 488 N CYS A 34 3.942 -6.363 3.918 1.00 0.00 N ATOM 489 CA CYS A 34 4.154 -5.149 3.098 1.00 0.00 C ATOM 490 C CYS A 34 3.600 -3.870 3.812 1.00 0.00 C ATOM 491 O CYS A 34 3.079 -3.921 4.932 1.00 0.00 O ATOM 492 CB CYS A 34 3.571 -5.345 1.675 1.00 0.00 C ATOM 493 SG CYS A 34 3.788 -6.967 0.933 1.00 0.00 S ATOM 0 H CYS A 34 3.055 -6.834 3.742 1.00 0.00 H new ATOM 0 HA CYS A 34 5.226 -4.989 2.985 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.504 -5.127 1.711 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.025 -4.605 1.016 1.00 0.00 H new ATOM 498 N GLU A 35 3.726 -2.708 3.152 1.00 0.00 N ATOM 499 CA GLU A 35 3.038 -1.457 3.571 1.00 0.00 C ATOM 500 C GLU A 35 2.557 -0.671 2.330 1.00 0.00 C ATOM 501 O GLU A 35 3.194 -0.743 1.271 1.00 0.00 O ATOM 502 CB GLU A 35 3.878 -0.594 4.555 1.00 0.00 C ATOM 503 CG GLU A 35 5.203 0.000 4.014 1.00 0.00 C ATOM 504 CD GLU A 35 5.945 0.927 4.986 1.00 0.00 C ATOM 505 OE1 GLU A 35 5.690 1.029 6.186 1.00 0.00 O ATOM 506 OE2 GLU A 35 6.934 1.634 4.351 1.00 0.00 O ATOM 0 H GLU A 35 4.302 -2.600 2.317 1.00 0.00 H new ATOM 0 HA GLU A 35 2.157 -1.741 4.147 1.00 0.00 H new ATOM 0 HB2 GLU A 35 3.254 0.230 4.901 1.00 0.00 H new ATOM 0 HB3 GLU A 35 4.112 -1.205 5.427 1.00 0.00 H new ATOM 0 HG2 GLU A 35 5.866 -0.821 3.741 1.00 0.00 H new ATOM 0 HG3 GLU A 35 4.988 0.554 3.100 1.00 0.00 H new ATOM 514 N CYS A 36 1.412 0.048 2.443 1.00 0.00 N ATOM 515 CA CYS A 36 0.866 0.794 1.263 1.00 0.00 C ATOM 516 C CYS A 36 1.351 2.247 1.222 1.00 0.00 C ATOM 517 O CYS A 36 0.591 3.164 1.541 1.00 0.00 O ATOM 518 CB CYS A 36 -0.642 0.602 1.003 1.00 0.00 C ATOM 519 SG CYS A 36 -0.788 -0.775 -0.138 1.00 0.00 S ATOM 0 H CYS A 36 0.862 0.131 3.298 1.00 0.00 H new ATOM 0 HA CYS A 36 1.305 0.313 0.389 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.173 0.394 1.932 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.081 1.505 0.580 1.00 0.00 H new ATOM 524 N LYS A 37 2.616 2.432 0.773 1.00 0.00 N ATOM 525 CA LYS A 37 3.340 3.735 0.802 1.00 0.00 C ATOM 526 C LYS A 37 2.461 4.889 0.213 1.00 0.00 C ATOM 527 O LYS A 37 1.878 4.676 -0.856 1.00 0.00 O ATOM 528 CB LYS A 37 4.720 3.615 0.110 1.00 0.00 C ATOM 529 CG LYS A 37 5.721 2.695 0.850 1.00 0.00 C ATOM 530 CD LYS A 37 7.082 2.561 0.145 1.00 0.00 C ATOM 531 CE LYS A 37 8.048 1.638 0.910 1.00 0.00 C ATOM 532 NZ LYS A 37 9.328 1.486 0.197 1.00 0.00 N ATOM 0 H LYS A 37 3.172 1.675 0.375 1.00 0.00 H new ATOM 0 HA LYS A 37 3.532 4.000 1.842 1.00 0.00 H new ATOM 0 HB2 LYS A 37 4.575 3.237 -0.902 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.156 4.610 0.019 1.00 0.00 H new ATOM 0 HG2 LYS A 37 5.881 3.083 1.856 1.00 0.00 H new ATOM 0 HG3 LYS A 37 5.279 1.704 0.957 1.00 0.00 H new ATOM 0 HD2 LYS A 37 6.930 2.171 -0.861 1.00 0.00 H new ATOM 0 HD3 LYS A 37 7.533 3.548 0.040 1.00 0.00 H new ATOM 0 HE2 LYS A 37 8.230 2.045 1.905 1.00 0.00 H new ATOM 0 HE3 LYS A 37 7.587 0.659 1.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 9.955 0.858 0.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 9.155 1.075 -0.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 9.779 2.417 0.090 1.00 0.00 H new