USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 237 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 20 GLN : amide:sc= -1.24 K(o=-2.5,f=0.27) USER MOD Set 1.2: A 36 ASN : amide:sc= -1.22 K(o=-2.5,f=-1.5!) USER MOD Single : A 2 GLN : amide:sc= -4 K(o=-4,f=-6.6!) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ -162:sc= -0.0343 (180deg=-0.433) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -170:sc= 0.109 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= -0.104 USER MOD Single : A 35 HIS : no HD1:sc= -0.089 X(o=-0.089,f=0) USER MOD Single : A 38 GLN : amide:sc= 0.729 K(o=0.73,f=-4.7!) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= 0.194 K(o=0.19,f=-2.9!) USER MOD Single : A 42 LYS NZ :NH3+ -157:sc= -0.014 (180deg=-0.743) USER MOD ----------------------------------------------------------------- ATOM 18 N GLN A 2 -8.834 -6.196 -3.643 1.00 0.00 N ATOM 19 CA GLN A 2 -7.907 -5.353 -2.909 1.00 0.00 C ATOM 20 C GLN A 2 -8.674 -4.250 -2.256 1.00 0.00 C ATOM 21 O GLN A 2 -8.280 -3.753 -1.221 1.00 0.00 O ATOM 22 CB GLN A 2 -6.805 -4.844 -3.864 1.00 0.00 C ATOM 23 CG GLN A 2 -5.676 -5.878 -4.090 1.00 0.00 C ATOM 24 CD GLN A 2 -6.242 -7.284 -4.167 1.00 0.00 C ATOM 25 OE1 GLN A 2 -7.102 -7.557 -4.983 1.00 0.00 O ATOM 26 NE2 GLN A 2 -5.845 -8.136 -3.241 1.00 0.00 N ATOM 0 HA GLN A 2 -7.404 -5.913 -2.121 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -7.253 -4.588 -4.824 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -6.375 -3.928 -3.459 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -5.142 -5.645 -5.011 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -4.952 -5.816 -3.278 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -5.120 -7.866 -2.576 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -6.263 -9.065 -3.190 1.00 0.00 H new ATOM 35 N CYS A 3 -9.790 -3.867 -2.876 1.00 0.00 N ATOM 36 CA CYS A 3 -10.553 -2.759 -2.324 1.00 0.00 C ATOM 37 C CYS A 3 -11.861 -2.696 -3.073 1.00 0.00 C ATOM 38 O CYS A 3 -12.100 -3.462 -3.995 1.00 0.00 O ATOM 39 CB CYS A 3 -9.725 -1.463 -2.455 1.00 0.00 C ATOM 40 SG CYS A 3 -10.598 0.115 -2.284 1.00 0.00 S ATOM 0 H CYS A 3 -10.170 -4.288 -3.724 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.767 -2.891 -1.263 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.935 -1.492 -1.704 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.238 -1.473 -3.430 1.00 0.00 H new ATOM 45 N GLY A 4 -12.707 -1.754 -2.665 1.00 0.00 N ATOM 46 CA GLY A 4 -13.967 -1.538 -3.357 1.00 0.00 C ATOM 47 C GLY A 4 -15.091 -2.212 -2.621 1.00 0.00 C ATOM 48 O GLY A 4 -14.895 -2.893 -1.620 1.00 0.00 O ATOM 0 H GLY A 4 -12.544 -1.137 -1.869 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.166 -0.469 -3.438 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.903 -1.928 -4.373 1.00 0.00 H new ATOM 52 N ARG A 5 -16.300 -2.038 -3.160 1.00 0.00 N ATOM 53 CA ARG A 5 -17.473 -2.649 -2.555 1.00 0.00 C ATOM 54 C ARG A 5 -17.366 -4.168 -2.489 1.00 0.00 C ATOM 55 O ARG A 5 -17.948 -4.828 -1.645 1.00 0.00 O ATOM 56 CB ARG A 5 -18.739 -2.194 -3.304 1.00 0.00 C ATOM 57 CG ARG A 5 -20.025 -2.538 -2.540 1.00 0.00 C ATOM 58 CD ARG A 5 -21.225 -1.756 -3.067 1.00 0.00 C ATOM 59 NE ARG A 5 -22.434 -2.151 -2.354 1.00 0.00 N ATOM 60 CZ ARG A 5 -23.558 -1.459 -2.559 1.00 0.00 C ATOM 61 NH1 ARG A 5 -23.551 -0.139 -2.391 1.00 0.00 N ATOM 62 NH2 ARG A 5 -24.650 -2.113 -2.944 1.00 0.00 N ATOM 0 H ARG A 5 -16.485 -1.488 -3.999 1.00 0.00 H new ATOM 0 HA ARG A 5 -17.539 -2.311 -1.521 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -18.694 -1.117 -3.468 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -18.766 -2.665 -4.286 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -20.223 -3.607 -2.624 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -19.887 -2.322 -1.481 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -21.054 -0.687 -2.944 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -21.347 -1.939 -4.135 1.00 0.00 H new ATOM 0 HE ARG A 5 -22.422 -2.942 -1.710 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -22.693 0.335 -2.108 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -24.404 0.399 -2.545 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -24.619 -3.124 -3.077 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -25.519 -1.604 -3.106 1.00 0.00 H new ATOM 76 N GLN A 6 -16.547 -4.707 -3.394 1.00 0.00 N ATOM 77 CA GLN A 6 -16.364 -6.148 -3.492 1.00 0.00 C ATOM 78 C GLN A 6 -15.291 -6.649 -2.536 1.00 0.00 C ATOM 79 O GLN A 6 -14.484 -7.509 -2.854 1.00 0.00 O ATOM 80 CB GLN A 6 -15.975 -6.490 -4.936 1.00 0.00 C ATOM 81 CG GLN A 6 -17.038 -6.008 -5.936 1.00 0.00 C ATOM 82 CD GLN A 6 -16.866 -6.678 -7.277 1.00 0.00 C ATOM 83 OE1 GLN A 6 -17.577 -7.602 -7.620 1.00 0.00 O ATOM 84 NE2 GLN A 6 -15.890 -6.206 -8.033 1.00 0.00 N ATOM 0 H GLN A 6 -16.003 -4.165 -4.066 1.00 0.00 H new ATOM 0 HA GLN A 6 -17.298 -6.639 -3.216 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -15.016 -6.030 -5.174 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -15.845 -7.568 -5.033 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -18.033 -6.221 -5.545 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -16.967 -4.927 -6.054 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -15.319 -5.428 -7.702 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -15.708 -6.620 -8.947 1.00 0.00 H new ATOM 93 N ALA A 7 -15.263 -6.031 -1.359 1.00 0.00 N ATOM 94 CA ALA A 7 -14.253 -6.387 -0.366 1.00 0.00 C ATOM 95 C ALA A 7 -14.519 -5.726 0.980 1.00 0.00 C ATOM 96 O ALA A 7 -13.690 -5.737 1.894 1.00 0.00 O ATOM 97 CB ALA A 7 -12.840 -6.004 -0.855 1.00 0.00 C ATOM 0 H ALA A 7 -15.912 -5.298 -1.073 1.00 0.00 H new ATOM 0 HA ALA A 7 -14.310 -7.467 -0.234 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -12.106 -6.279 -0.098 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -12.620 -6.533 -1.783 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -12.795 -4.929 -1.030 1.00 0.00 H new ATOM 103 N GLY A 8 -15.691 -5.087 1.078 1.00 0.00 N ATOM 104 CA GLY A 8 -16.006 -4.359 2.300 1.00 0.00 C ATOM 105 C GLY A 8 -15.478 -2.939 2.267 1.00 0.00 C ATOM 106 O GLY A 8 -16.220 -1.976 2.336 1.00 0.00 O ATOM 0 H GLY A 8 -16.408 -5.061 0.353 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -17.086 -4.341 2.443 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -15.580 -4.884 3.155 1.00 0.00 H new ATOM 110 N GLY A 9 -14.155 -2.833 2.146 1.00 0.00 N ATOM 111 CA GLY A 9 -13.556 -1.497 2.124 1.00 0.00 C ATOM 112 C GLY A 9 -12.117 -1.508 2.577 1.00 0.00 C ATOM 113 O GLY A 9 -11.700 -0.831 3.503 1.00 0.00 O ATOM 0 H GLY A 9 -13.503 -3.614 2.065 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -13.614 -1.092 1.114 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -14.132 -0.832 2.767 1.00 0.00 H new ATOM 117 N LYS A 10 -11.337 -2.348 1.904 1.00 0.00 N ATOM 118 CA LYS A 10 -9.933 -2.474 2.274 1.00 0.00 C ATOM 119 C LYS A 10 -9.081 -1.500 1.491 1.00 0.00 C ATOM 120 O LYS A 10 -8.404 -1.870 0.550 1.00 0.00 O ATOM 121 CB LYS A 10 -9.466 -3.905 1.990 1.00 0.00 C ATOM 122 CG LYS A 10 -10.297 -4.934 2.764 1.00 0.00 C ATOM 123 CD LYS A 10 -9.404 -5.912 3.536 1.00 0.00 C ATOM 124 CE LYS A 10 -10.215 -7.088 4.085 1.00 0.00 C ATOM 125 NZ LYS A 10 -11.401 -6.597 4.783 1.00 0.00 N ATOM 0 H LYS A 10 -11.640 -2.933 1.125 1.00 0.00 H new ATOM 0 HA LYS A 10 -9.827 -2.248 3.335 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.539 -4.107 0.921 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -8.415 -4.006 2.262 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -10.960 -4.419 3.459 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.930 -5.488 2.071 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.617 -6.284 2.881 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.914 -5.390 4.358 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -10.511 -7.748 3.270 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.601 -7.677 4.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -11.775 -7.345 5.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -11.147 -5.768 5.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -12.126 -6.327 4.088 1.00 0.00 H new ATOM 139 N LEU A 11 -9.135 -0.234 1.883 1.00 0.00 N ATOM 140 CA LEU A 11 -8.261 0.732 1.216 1.00 0.00 C ATOM 141 C LEU A 11 -6.798 0.285 1.199 1.00 0.00 C ATOM 142 O LEU A 11 -6.319 -0.417 2.083 1.00 0.00 O ATOM 143 CB LEU A 11 -8.365 2.076 1.938 1.00 0.00 C ATOM 144 CG LEU A 11 -9.648 2.833 1.567 1.00 0.00 C ATOM 145 CD1 LEU A 11 -10.180 3.613 2.770 1.00 0.00 C ATOM 146 CD2 LEU A 11 -9.373 3.774 0.389 1.00 0.00 C ATOM 0 H LEU A 11 -9.737 0.138 2.617 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.590 0.815 0.180 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.340 1.911 3.015 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.498 2.689 1.689 1.00 0.00 H new ATOM 0 HG LEU A 11 -10.410 2.112 1.270 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -11.090 4.143 2.487 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -10.401 2.922 3.583 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -9.429 4.331 3.099 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.287 4.309 0.130 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -8.600 4.490 0.668 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -9.036 3.193 -0.470 1.00 0.00 H new ATOM 210 N LEU A 16 -4.261 4.198 -3.103 1.00 0.00 N ATOM 211 CA LEU A 16 -4.411 4.246 -4.549 1.00 0.00 C ATOM 212 C LEU A 16 -5.872 4.401 -4.924 1.00 0.00 C ATOM 213 O LEU A 16 -6.757 4.381 -4.082 1.00 0.00 O ATOM 214 CB LEU A 16 -3.875 2.941 -5.138 1.00 0.00 C ATOM 215 CG LEU A 16 -2.396 2.714 -4.806 1.00 0.00 C ATOM 216 CD1 LEU A 16 -2.110 1.217 -4.702 1.00 0.00 C ATOM 217 CD2 LEU A 16 -1.514 3.378 -5.864 1.00 0.00 C ATOM 0 HA LEU A 16 -3.857 5.098 -4.942 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.462 2.105 -4.757 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.004 2.954 -6.220 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.166 3.170 -3.843 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.057 1.063 -4.466 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.726 0.783 -3.914 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.343 0.735 -5.652 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.465 3.211 -5.620 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.732 2.948 -6.841 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.716 4.449 -5.886 1.00 0.00 H new ATOM 229 N CYS A 17 -6.098 4.492 -6.225 1.00 0.00 N ATOM 230 CA CYS A 17 -7.438 4.587 -6.761 1.00 0.00 C ATOM 231 C CYS A 17 -8.040 3.190 -6.833 1.00 0.00 C ATOM 232 O CYS A 17 -7.434 2.270 -7.379 1.00 0.00 O ATOM 233 CB CYS A 17 -7.346 5.178 -8.172 1.00 0.00 C ATOM 234 SG CYS A 17 -6.372 6.698 -8.276 1.00 0.00 S ATOM 0 H CYS A 17 -5.361 4.502 -6.931 1.00 0.00 H new ATOM 0 HA CYS A 17 -8.063 5.218 -6.130 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.910 4.434 -8.838 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.353 5.380 -8.536 1.00 0.00 H new ATOM 239 N CYS A 18 -9.235 3.021 -6.264 1.00 0.00 N ATOM 240 CA CYS A 18 -9.892 1.715 -6.340 1.00 0.00 C ATOM 241 C CYS A 18 -10.900 1.697 -7.482 1.00 0.00 C ATOM 242 O CYS A 18 -11.942 2.345 -7.422 1.00 0.00 O ATOM 243 CB CYS A 18 -10.648 1.423 -5.034 1.00 0.00 C ATOM 244 SG CYS A 18 -9.574 1.328 -3.575 1.00 0.00 S ATOM 0 H CYS A 18 -9.752 3.743 -5.763 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.122 0.961 -6.506 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -11.394 2.201 -4.875 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -11.187 0.481 -5.139 1.00 0.00 H new ATOM 249 N SER A 19 -10.597 0.889 -8.505 1.00 0.00 N ATOM 250 CA SER A 19 -11.513 0.794 -9.638 1.00 0.00 C ATOM 251 C SER A 19 -12.806 0.086 -9.220 1.00 0.00 C ATOM 252 O SER A 19 -12.899 -0.540 -8.169 1.00 0.00 O ATOM 253 CB SER A 19 -10.818 0.049 -10.815 1.00 0.00 C ATOM 254 OG SER A 19 -11.125 -1.348 -10.891 1.00 0.00 O ATOM 0 H SER A 19 -9.757 0.314 -8.570 1.00 0.00 H new ATOM 0 HA SER A 19 -11.776 1.797 -9.973 1.00 0.00 H new ATOM 0 HB2 SER A 19 -11.108 0.524 -11.752 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.739 0.167 -10.718 1.00 0.00 H new ATOM 0 HG SER A 19 -10.655 -1.745 -11.653 1.00 0.00 H new ATOM 260 N GLN A 20 -13.767 0.083 -10.157 1.00 0.00 N ATOM 261 CA GLN A 20 -15.009 -0.669 -9.960 1.00 0.00 C ATOM 262 C GLN A 20 -14.774 -2.144 -9.639 1.00 0.00 C ATOM 263 O GLN A 20 -15.336 -2.739 -8.728 1.00 0.00 O ATOM 264 CB GLN A 20 -15.922 -0.508 -11.197 1.00 0.00 C ATOM 265 CG GLN A 20 -16.601 -1.810 -11.687 1.00 0.00 C ATOM 266 CD GLN A 20 -17.599 -1.578 -12.782 1.00 0.00 C ATOM 267 OE1 GLN A 20 -17.538 -2.141 -13.857 1.00 0.00 O ATOM 268 NE2 GLN A 20 -18.549 -0.722 -12.471 1.00 0.00 N ATOM 0 H GLN A 20 -13.708 0.585 -11.043 1.00 0.00 H new ATOM 0 HA GLN A 20 -15.505 -0.249 -9.085 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -16.697 0.222 -10.964 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -15.331 -0.095 -12.014 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -15.836 -2.500 -12.042 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -17.099 -2.291 -10.846 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -18.554 -0.277 -11.553 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -19.281 -0.504 -13.148 1.00 0.00 H new ATOM 277 N TRP A 21 -13.886 -2.733 -10.439 1.00 0.00 N ATOM 278 CA TRP A 21 -13.522 -4.137 -10.275 1.00 0.00 C ATOM 279 C TRP A 21 -12.994 -4.464 -8.880 1.00 0.00 C ATOM 280 O TRP A 21 -12.842 -5.611 -8.489 1.00 0.00 O ATOM 281 CB TRP A 21 -12.484 -4.529 -11.344 1.00 0.00 C ATOM 282 CG TRP A 21 -13.058 -4.304 -12.725 1.00 0.00 C ATOM 283 CD1 TRP A 21 -13.048 -3.106 -13.478 1.00 0.00 C ATOM 284 CD2 TRP A 21 -13.718 -5.276 -13.501 1.00 0.00 C ATOM 285 NE1 TRP A 21 -13.681 -3.286 -14.664 1.00 0.00 N ATOM 286 CE2 TRP A 21 -14.129 -4.580 -14.741 1.00 0.00 C ATOM 287 CE3 TRP A 21 -14.048 -6.615 -13.294 1.00 0.00 C ATOM 288 CZ2 TRP A 21 -14.809 -5.317 -15.728 1.00 0.00 C ATOM 289 CZ3 TRP A 21 -14.731 -7.316 -14.305 1.00 0.00 C ATOM 290 CH2 TRP A 21 -15.124 -6.668 -15.493 1.00 0.00 C ATOM 0 H TRP A 21 -13.407 -2.260 -11.205 1.00 0.00 H new ATOM 0 HA TRP A 21 -14.434 -4.721 -10.402 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -11.577 -3.938 -11.217 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -12.202 -5.575 -11.224 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -12.599 -2.179 -13.154 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -13.804 -2.573 -15.383 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -13.783 -7.107 -12.370 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -15.087 -4.848 -16.660 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -14.957 -8.363 -14.169 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -15.678 -7.219 -16.238 1.00 0.00 H new ATOM 301 N GLY A 22 -12.726 -3.414 -8.109 1.00 0.00 N ATOM 302 CA GLY A 22 -12.302 -3.595 -6.739 1.00 0.00 C ATOM 303 C GLY A 22 -10.825 -3.887 -6.647 1.00 0.00 C ATOM 304 O GLY A 22 -10.350 -4.765 -5.910 1.00 0.00 O ATOM 0 H GLY A 22 -12.796 -2.443 -8.412 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.532 -2.697 -6.165 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.864 -4.414 -6.289 1.00 0.00 H new ATOM 308 N TRP A 23 -10.104 -3.097 -7.455 1.00 0.00 N ATOM 309 CA TRP A 23 -8.664 -3.254 -7.579 1.00 0.00 C ATOM 310 C TRP A 23 -7.984 -1.910 -7.415 1.00 0.00 C ATOM 311 O TRP A 23 -8.386 -0.914 -7.998 1.00 0.00 O ATOM 312 CB TRP A 23 -8.342 -3.869 -8.955 1.00 0.00 C ATOM 313 CG TRP A 23 -8.626 -5.351 -8.885 1.00 0.00 C ATOM 314 CD1 TRP A 23 -9.792 -6.039 -9.276 1.00 0.00 C ATOM 315 CD2 TRP A 23 -7.728 -6.310 -8.383 1.00 0.00 C ATOM 316 NE1 TRP A 23 -9.669 -7.371 -9.030 1.00 0.00 N ATOM 317 CE2 TRP A 23 -8.440 -7.605 -8.469 1.00 0.00 C ATOM 318 CE3 TRP A 23 -6.448 -6.222 -7.851 1.00 0.00 C ATOM 319 CZ2 TRP A 23 -7.758 -8.764 -8.046 1.00 0.00 C ATOM 320 CZ3 TRP A 23 -5.801 -7.404 -7.443 1.00 0.00 C ATOM 321 CH2 TRP A 23 -6.459 -8.649 -7.518 1.00 0.00 C ATOM 0 H TRP A 23 -10.499 -2.350 -8.026 1.00 0.00 H new ATOM 0 HA TRP A 23 -8.293 -3.919 -6.799 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -8.947 -3.402 -9.732 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -7.298 -3.693 -9.216 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -10.664 -5.573 -9.711 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.375 -8.079 -9.230 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.958 -5.265 -7.752 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -8.229 -9.733 -8.127 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -4.789 -7.357 -7.068 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -5.954 -9.535 -7.162 1.00 0.00 H new ATOM 332 N CYS A 24 -6.945 -1.911 -6.574 1.00 0.00 N ATOM 333 CA CYS A 24 -6.152 -0.702 -6.354 1.00 0.00 C ATOM 334 C CYS A 24 -5.246 -0.431 -7.549 1.00 0.00 C ATOM 335 O CYS A 24 -4.719 -1.354 -8.158 1.00 0.00 O ATOM 336 CB CYS A 24 -5.260 -0.894 -5.111 1.00 0.00 C ATOM 337 SG CYS A 24 -6.180 -0.894 -3.546 1.00 0.00 S ATOM 0 H CYS A 24 -6.638 -2.725 -6.042 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.835 0.136 -6.215 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.719 -1.836 -5.205 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.514 -0.100 -5.084 1.00 0.00 H new ATOM 0 HG CYS A 24 -5.354 -1.063 -2.557 1.00 0.00 H new ATOM 342 N GLY A 25 -5.036 0.849 -7.847 1.00 0.00 N ATOM 343 CA GLY A 25 -4.156 1.219 -8.952 1.00 0.00 C ATOM 344 C GLY A 25 -4.013 2.719 -8.996 1.00 0.00 C ATOM 345 O GLY A 25 -4.790 3.429 -8.383 1.00 0.00 O ATOM 0 H GLY A 25 -5.455 1.635 -7.349 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.179 0.753 -8.825 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.564 0.853 -9.894 1.00 0.00 H new ATOM 349 N SER A 26 -2.998 3.211 -9.699 1.00 0.00 N ATOM 350 CA SER A 26 -2.755 4.656 -9.719 1.00 0.00 C ATOM 351 C SER A 26 -2.937 5.161 -11.137 1.00 0.00 C ATOM 352 O SER A 26 -2.000 5.591 -11.796 1.00 0.00 O ATOM 353 CB SER A 26 -1.330 4.947 -9.206 1.00 0.00 C ATOM 354 OG SER A 26 -1.244 6.321 -8.815 1.00 0.00 O ATOM 0 H SER A 26 -2.345 2.653 -10.249 1.00 0.00 H new ATOM 0 HA SER A 26 -3.461 5.170 -9.067 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.095 4.300 -8.361 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.599 4.731 -9.985 1.00 0.00 H new ATOM 0 HG SER A 26 -0.341 6.512 -8.486 1.00 0.00 H new ATOM 360 N THR A 27 -4.162 5.027 -11.633 1.00 0.00 N ATOM 361 CA THR A 27 -4.389 5.417 -13.014 1.00 0.00 C ATOM 362 C THR A 27 -5.684 6.202 -13.062 1.00 0.00 C ATOM 363 O THR A 27 -6.572 5.992 -12.237 1.00 0.00 O ATOM 364 CB THR A 27 -4.370 4.146 -13.914 1.00 0.00 C ATOM 365 OG1 THR A 27 -5.678 3.646 -14.157 1.00 0.00 O ATOM 366 CG2 THR A 27 -3.730 2.907 -13.260 1.00 0.00 C ATOM 0 H THR A 27 -4.974 4.670 -11.129 1.00 0.00 H new ATOM 0 HA THR A 27 -3.604 6.065 -13.404 1.00 0.00 H new ATOM 0 HB THR A 27 -3.826 4.504 -14.788 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.618 2.768 -14.588 1.00 0.00 H new ATOM 0 HG21 THR A 27 -3.760 2.070 -13.958 1.00 0.00 H new ATOM 0 HG22 THR A 27 -2.694 3.126 -13.001 1.00 0.00 H new ATOM 0 HG23 THR A 27 -4.282 2.646 -12.357 1.00 0.00 H new ATOM 374 N ASP A 28 -5.816 7.032 -14.095 1.00 0.00 N ATOM 375 CA ASP A 28 -7.086 7.699 -14.337 1.00 0.00 C ATOM 376 C ASP A 28 -8.222 6.721 -14.587 1.00 0.00 C ATOM 377 O ASP A 28 -9.380 7.022 -14.409 1.00 0.00 O ATOM 378 CB ASP A 28 -6.952 8.683 -15.512 1.00 0.00 C ATOM 379 CG ASP A 28 -6.447 10.019 -15.025 1.00 0.00 C ATOM 380 OD1 ASP A 28 -5.330 10.063 -14.517 1.00 0.00 O ATOM 381 OD2 ASP A 28 -7.172 11.001 -15.132 1.00 0.00 O ATOM 0 H ASP A 28 -5.076 7.253 -14.762 1.00 0.00 H new ATOM 0 HA ASP A 28 -7.339 8.249 -13.431 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -6.267 8.278 -16.257 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -7.918 8.809 -16.001 1.00 0.00 H new ATOM 386 N GLU A 29 -7.884 5.498 -14.964 1.00 0.00 N ATOM 387 CA GLU A 29 -8.934 4.509 -15.194 1.00 0.00 C ATOM 388 C GLU A 29 -9.541 4.011 -13.889 1.00 0.00 C ATOM 389 O GLU A 29 -10.696 3.636 -13.752 1.00 0.00 O ATOM 390 CB GLU A 29 -8.356 3.338 -15.997 1.00 0.00 C ATOM 391 CG GLU A 29 -7.583 3.832 -17.242 1.00 0.00 C ATOM 392 CD GLU A 29 -8.058 3.098 -18.463 1.00 0.00 C ATOM 393 OE1 GLU A 29 -7.740 1.917 -18.575 1.00 0.00 O ATOM 394 OE2 GLU A 29 -8.741 3.698 -19.279 1.00 0.00 O ATOM 0 H GLU A 29 -6.930 5.171 -15.114 1.00 0.00 H new ATOM 0 HA GLU A 29 -9.736 4.985 -15.758 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -7.690 2.754 -15.362 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -9.163 2.675 -16.308 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -7.731 4.904 -17.371 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.514 3.672 -17.104 1.00 0.00 H new ATOM 401 N TYR A 30 -8.672 3.982 -12.881 1.00 0.00 N ATOM 402 CA TYR A 30 -9.111 3.488 -11.584 1.00 0.00 C ATOM 403 C TYR A 30 -9.649 4.616 -10.731 1.00 0.00 C ATOM 404 O TYR A 30 -10.326 4.376 -9.740 1.00 0.00 O ATOM 405 CB TYR A 30 -7.937 2.798 -10.860 1.00 0.00 C ATOM 406 CG TYR A 30 -7.625 1.395 -11.341 1.00 0.00 C ATOM 407 CD1 TYR A 30 -7.797 0.995 -12.684 1.00 0.00 C ATOM 408 CD2 TYR A 30 -7.147 0.455 -10.413 1.00 0.00 C ATOM 409 CE1 TYR A 30 -7.482 -0.310 -13.088 1.00 0.00 C ATOM 410 CE2 TYR A 30 -6.824 -0.850 -10.812 1.00 0.00 C ATOM 411 CZ TYR A 30 -6.989 -1.235 -12.151 1.00 0.00 C ATOM 412 OH TYR A 30 -6.652 -2.514 -12.527 1.00 0.00 O ATOM 0 H TYR A 30 -7.699 4.282 -12.933 1.00 0.00 H new ATOM 0 HA TYR A 30 -9.912 2.766 -11.745 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -7.045 3.413 -10.978 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -8.159 2.760 -9.794 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -8.175 1.702 -13.408 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -7.027 0.741 -9.379 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -7.618 -0.605 -14.118 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -6.448 -1.559 -10.089 1.00 0.00 H new ATOM 0 HH TYR A 30 -6.329 -3.010 -11.746 1.00 0.00 H new ATOM 422 N CYS A 31 -9.272 5.840 -11.110 1.00 0.00 N ATOM 423 CA CYS A 31 -9.597 7.030 -10.332 1.00 0.00 C ATOM 424 C CYS A 31 -10.740 7.830 -10.927 1.00 0.00 C ATOM 425 O CYS A 31 -11.576 8.351 -10.210 1.00 0.00 O ATOM 426 CB CYS A 31 -8.344 7.922 -10.197 1.00 0.00 C ATOM 427 SG CYS A 31 -7.821 8.116 -8.477 1.00 0.00 S ATOM 0 H CYS A 31 -8.738 6.029 -11.958 1.00 0.00 H new ATOM 0 HA CYS A 31 -9.926 6.691 -9.350 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.528 7.489 -10.776 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -8.552 8.903 -10.624 1.00 0.00 H new ATOM 432 N SER A 32 -10.746 7.950 -12.252 1.00 0.00 N ATOM 433 CA SER A 32 -11.758 8.751 -12.924 1.00 0.00 C ATOM 434 C SER A 32 -13.148 8.174 -12.636 1.00 0.00 C ATOM 435 O SER A 32 -13.345 6.960 -12.644 1.00 0.00 O ATOM 436 CB SER A 32 -11.502 8.769 -14.448 1.00 0.00 C ATOM 437 OG SER A 32 -12.423 9.659 -15.086 1.00 0.00 O ATOM 0 H SER A 32 -10.069 7.507 -12.873 1.00 0.00 H new ATOM 0 HA SER A 32 -11.707 9.773 -12.548 1.00 0.00 H new ATOM 0 HB2 SER A 32 -10.478 9.085 -14.650 1.00 0.00 H new ATOM 0 HB3 SER A 32 -11.612 7.764 -14.856 1.00 0.00 H new ATOM 0 HG SER A 32 -12.254 9.667 -16.051 1.00 0.00 H new ATOM 443 N PRO A 33 -14.135 9.068 -12.412 1.00 0.00 N ATOM 444 CA PRO A 33 -15.498 8.606 -12.196 1.00 0.00 C ATOM 445 C PRO A 33 -16.100 7.886 -13.390 1.00 0.00 C ATOM 446 O PRO A 33 -17.030 7.107 -13.246 1.00 0.00 O ATOM 447 CB PRO A 33 -16.307 9.871 -11.872 1.00 0.00 C ATOM 448 CG PRO A 33 -15.395 11.074 -12.156 1.00 0.00 C ATOM 449 CD PRO A 33 -13.979 10.526 -12.359 1.00 0.00 C ATOM 0 HA PRO A 33 -15.513 7.867 -11.394 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -17.209 9.919 -12.482 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -16.627 9.867 -10.830 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -15.731 11.612 -13.043 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -15.420 11.781 -11.326 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -13.537 10.908 -13.279 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -13.321 10.822 -11.542 1.00 0.00 H new ATOM 457 N ASP A 34 -15.547 8.168 -14.576 1.00 0.00 N ATOM 458 CA ASP A 34 -16.074 7.574 -15.806 1.00 0.00 C ATOM 459 C ASP A 34 -16.136 6.049 -15.725 1.00 0.00 C ATOM 460 O ASP A 34 -17.092 5.372 -16.075 1.00 0.00 O ATOM 461 CB ASP A 34 -15.219 8.021 -17.010 1.00 0.00 C ATOM 462 CG ASP A 34 -16.078 8.321 -18.210 1.00 0.00 C ATOM 463 OD1 ASP A 34 -16.705 9.377 -18.208 1.00 0.00 O ATOM 464 OD2 ASP A 34 -16.118 7.514 -19.130 1.00 0.00 O ATOM 0 H ASP A 34 -14.751 8.791 -14.708 1.00 0.00 H new ATOM 0 HA ASP A 34 -17.096 7.928 -15.938 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -14.644 8.907 -16.741 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -14.502 7.239 -17.260 1.00 0.00 H new ATOM 469 N HIS A 35 -15.056 5.509 -15.150 1.00 0.00 N ATOM 470 CA HIS A 35 -14.960 4.057 -15.009 1.00 0.00 C ATOM 471 C HIS A 35 -15.677 3.533 -13.778 1.00 0.00 C ATOM 472 O HIS A 35 -15.474 2.398 -13.347 1.00 0.00 O ATOM 473 CB HIS A 35 -13.485 3.640 -14.919 1.00 0.00 C ATOM 474 CG HIS A 35 -12.856 3.691 -16.288 1.00 0.00 C ATOM 475 ND1 HIS A 35 -12.813 2.634 -17.121 1.00 0.00 N ATOM 476 CD2 HIS A 35 -12.243 4.788 -16.928 1.00 0.00 C ATOM 477 CE1 HIS A 35 -12.193 3.056 -18.236 1.00 0.00 C ATOM 478 NE2 HIS A 35 -11.850 4.349 -18.135 1.00 0.00 N ATOM 0 H HIS A 35 -14.262 6.036 -14.787 1.00 0.00 H new ATOM 0 HA HIS A 35 -15.441 3.629 -15.889 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -12.951 4.303 -14.238 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -13.407 2.633 -14.510 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -12.115 5.783 -16.527 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -11.997 2.437 -19.099 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -11.375 4.901 -18.849 1.00 0.00 H new ATOM 486 N ASN A 36 -16.515 4.379 -13.185 1.00 0.00 N ATOM 487 CA ASN A 36 -17.269 4.004 -12.000 1.00 0.00 C ATOM 488 C ASN A 36 -16.347 3.645 -10.839 1.00 0.00 C ATOM 489 O ASN A 36 -16.393 2.555 -10.270 1.00 0.00 O ATOM 490 CB ASN A 36 -18.228 2.841 -12.305 1.00 0.00 C ATOM 491 CG ASN A 36 -19.335 2.771 -11.276 1.00 0.00 C ATOM 492 OD1 ASN A 36 -19.552 3.649 -10.461 1.00 0.00 O ATOM 493 ND2 ASN A 36 -20.078 1.679 -11.325 1.00 0.00 N ATOM 0 H ASN A 36 -16.687 5.331 -13.509 1.00 0.00 H new ATOM 0 HA ASN A 36 -17.859 4.871 -11.702 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -18.657 2.969 -13.299 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -17.675 1.902 -12.315 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -20.852 1.559 -10.671 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -19.878 0.956 -12.016 1.00 0.00 H new ATOM 500 N CYS A 37 -15.450 4.591 -10.529 1.00 0.00 N ATOM 501 CA CYS A 37 -14.535 4.391 -9.404 1.00 0.00 C ATOM 502 C CYS A 37 -15.308 4.232 -8.101 1.00 0.00 C ATOM 503 O CYS A 37 -16.500 4.497 -8.021 1.00 0.00 O ATOM 504 CB CYS A 37 -13.563 5.581 -9.318 1.00 0.00 C ATOM 505 SG CYS A 37 -12.463 5.603 -7.874 1.00 0.00 S ATOM 0 H CYS A 37 -15.341 5.475 -11.026 1.00 0.00 H new ATOM 0 HA CYS A 37 -13.966 3.476 -9.566 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -12.949 5.590 -10.219 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -14.146 6.502 -9.321 1.00 0.00 H new ATOM 510 N GLN A 38 -14.601 3.762 -7.067 1.00 0.00 N ATOM 511 CA GLN A 38 -15.267 3.547 -5.783 1.00 0.00 C ATOM 512 C GLN A 38 -14.799 4.523 -4.726 1.00 0.00 C ATOM 513 O GLN A 38 -15.575 5.160 -4.025 1.00 0.00 O ATOM 514 CB GLN A 38 -15.042 2.102 -5.312 1.00 0.00 C ATOM 515 CG GLN A 38 -15.165 1.110 -6.478 1.00 0.00 C ATOM 516 CD GLN A 38 -15.747 -0.206 -6.033 1.00 0.00 C ATOM 517 OE1 GLN A 38 -16.746 -0.297 -5.336 1.00 0.00 O ATOM 518 NE2 GLN A 38 -15.089 -1.267 -6.439 1.00 0.00 N ATOM 0 H GLN A 38 -13.608 3.532 -7.091 1.00 0.00 H new ATOM 0 HA GLN A 38 -16.333 3.721 -5.932 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -14.054 2.014 -4.860 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -15.770 1.851 -4.540 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -15.794 1.541 -7.257 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -14.182 0.943 -6.918 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -14.258 -1.160 -7.020 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -15.409 -2.198 -6.173 1.00 0.00 H new ATOM 527 N SER A 39 -13.481 4.580 -4.592 1.00 0.00 N ATOM 528 CA SER A 39 -12.889 5.377 -3.531 1.00 0.00 C ATOM 529 C SER A 39 -11.580 5.908 -4.040 1.00 0.00 C ATOM 530 O SER A 39 -11.046 5.432 -5.039 1.00 0.00 O ATOM 531 CB SER A 39 -12.644 4.542 -2.251 1.00 0.00 C ATOM 532 OG SER A 39 -12.774 3.131 -2.508 1.00 0.00 O ATOM 0 H SER A 39 -12.814 4.094 -5.192 1.00 0.00 H new ATOM 0 HA SER A 39 -13.573 6.183 -3.265 1.00 0.00 H new ATOM 0 HB2 SER A 39 -11.647 4.752 -1.864 1.00 0.00 H new ATOM 0 HB3 SER A 39 -13.355 4.839 -1.480 1.00 0.00 H new ATOM 0 HG SER A 39 -12.612 2.631 -1.681 1.00 0.00 H new ATOM 538 N ASN A 40 -11.051 6.894 -3.301 1.00 0.00 N ATOM 539 CA ASN A 40 -9.780 7.507 -3.677 1.00 0.00 C ATOM 540 C ASN A 40 -9.813 8.034 -5.099 1.00 0.00 C ATOM 541 O ASN A 40 -8.823 8.050 -5.809 1.00 0.00 O ATOM 542 CB ASN A 40 -8.632 6.508 -3.474 1.00 0.00 C ATOM 543 CG ASN A 40 -8.425 6.234 -2.003 1.00 0.00 C ATOM 544 OD1 ASN A 40 -9.277 6.445 -1.151 1.00 0.00 O ATOM 545 ND2 ASN A 40 -7.249 5.750 -1.700 1.00 0.00 N ATOM 0 H ASN A 40 -11.478 7.275 -2.456 1.00 0.00 H new ATOM 0 HA ASN A 40 -9.609 8.365 -3.027 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -8.855 5.577 -3.996 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -7.715 6.905 -3.909 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -7.020 5.537 -0.729 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -6.561 5.585 -2.434 1.00 0.00 H new ATOM 552 N CYS A 41 -11.026 8.419 -5.499 1.00 0.00 N ATOM 553 CA CYS A 41 -11.260 8.860 -6.858 1.00 0.00 C ATOM 554 C CYS A 41 -11.008 10.348 -6.890 1.00 0.00 C ATOM 555 O CYS A 41 -11.373 11.051 -5.960 1.00 0.00 O ATOM 556 CB CYS A 41 -12.719 8.573 -7.253 1.00 0.00 C ATOM 557 SG CYS A 41 -13.353 6.979 -6.658 1.00 0.00 S ATOM 0 H CYS A 41 -11.851 8.431 -4.899 1.00 0.00 H new ATOM 0 HA CYS A 41 -10.606 8.338 -7.556 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -13.352 9.371 -6.865 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -12.801 8.601 -8.340 1.00 0.00 H new ATOM 562 N LYS A 42 -10.366 10.805 -7.960 1.00 0.00 N ATOM 563 CA LYS A 42 -10.145 12.234 -8.095 1.00 0.00 C ATOM 564 C LYS A 42 -11.374 12.866 -8.729 1.00 0.00 C ATOM 565 O LYS A 42 -11.577 12.705 -9.932 1.00 0.00 O ATOM 566 CB LYS A 42 -8.923 12.471 -8.999 1.00 0.00 C ATOM 567 CG LYS A 42 -8.288 13.834 -8.738 1.00 0.00 C ATOM 568 CD LYS A 42 -7.496 14.322 -9.954 1.00 0.00 C ATOM 569 CE LYS A 42 -6.367 15.260 -9.547 1.00 0.00 C ATOM 570 NZ LYS A 42 -6.871 16.182 -8.532 1.00 0.00 N ATOM 0 H LYS A 42 -10.002 10.229 -8.719 1.00 0.00 H new ATOM 0 HA LYS A 42 -9.967 12.679 -7.116 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -8.186 11.687 -8.828 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -9.224 12.403 -10.044 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -9.065 14.558 -8.493 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -7.628 13.770 -7.873 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -7.084 13.466 -10.488 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -8.166 14.836 -10.643 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -5.524 14.690 -9.156 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -6.003 15.813 -10.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -6.285 17.041 -8.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -7.855 16.436 -8.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -6.832 15.726 -7.598 1.00 0.00 H new