USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 314 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 36 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 34 SER OG : rot -149:sc= 1.26 USER MOD Set 2.2: A 37 THR OG1 : rot 180:sc= 1.06 USER MOD Single : A 7 ASN : amide:sc= -0.0328 X(o=-0.033,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 158:sc= -0.357 (180deg=-0.395) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 171:sc= -0.791 USER MOD Single : A 27 TYR OH : rot -74:sc= -0.714 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= -0.04 K(o=-0.04,f=-1.7!) USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 59 N CYS A 5 11.354 1.279 -3.013 1.00 12.52 N ATOM 60 CA CYS A 5 12.788 1.454 -2.817 1.00 70.43 C ATOM 61 C CYS A 5 13.554 0.217 -3.279 1.00 51.22 C ATOM 62 O CYS A 5 14.737 0.295 -3.608 1.00 2.34 O ATOM 63 CB CYS A 5 13.093 1.735 -1.345 1.00 13.23 C ATOM 64 SG CYS A 5 12.434 0.484 -0.197 1.00 33.35 S ATOM 0 HA CYS A 5 13.110 2.306 -3.416 1.00 70.43 H new ATOM 0 HB2 CYS A 5 14.173 1.799 -1.215 1.00 13.23 H new ATOM 0 HB3 CYS A 5 12.682 2.709 -1.079 1.00 13.23 H new ATOM 69 N GLU A 6 12.869 -0.922 -3.302 1.00 24.25 N ATOM 70 CA GLU A 6 13.486 -2.175 -3.723 1.00 11.24 C ATOM 71 C GLU A 6 13.845 -2.133 -5.205 1.00 42.11 C ATOM 72 O GLU A 6 14.754 -2.830 -5.654 1.00 71.01 O ATOM 73 CB GLU A 6 12.545 -3.350 -3.448 1.00 1.33 C ATOM 74 CG GLU A 6 12.472 -3.741 -1.981 1.00 40.32 C ATOM 75 CD GLU A 6 13.762 -4.357 -1.477 1.00 23.12 C ATOM 76 OE1 GLU A 6 14.194 -5.380 -2.049 1.00 34.23 O ATOM 77 OE2 GLU A 6 14.341 -3.817 -0.511 1.00 35.13 O ATOM 0 H GLU A 6 11.888 -1.003 -3.035 1.00 24.25 H new ATOM 0 HA GLU A 6 14.402 -2.310 -3.148 1.00 11.24 H new ATOM 0 HB2 GLU A 6 11.545 -3.093 -3.797 1.00 1.33 H new ATOM 0 HB3 GLU A 6 12.874 -4.212 -4.029 1.00 1.33 H new ATOM 0 HG2 GLU A 6 12.238 -2.859 -1.385 1.00 40.32 H new ATOM 0 HG3 GLU A 6 11.655 -4.449 -1.838 1.00 40.32 H new ATOM 84 N ASN A 7 13.124 -1.310 -5.960 1.00 21.13 N ATOM 85 CA ASN A 7 13.365 -1.178 -7.392 1.00 4.51 C ATOM 86 C ASN A 7 14.457 -0.147 -7.667 1.00 35.14 C ATOM 87 O ASN A 7 15.168 -0.233 -8.667 1.00 65.40 O ATOM 88 CB ASN A 7 12.077 -0.776 -8.112 1.00 74.54 C ATOM 89 CG ASN A 7 11.123 -1.943 -8.284 1.00 62.22 C ATOM 90 OD1 ASN A 7 10.030 -1.954 -7.719 1.00 33.22 O ATOM 91 ND2 ASN A 7 11.535 -2.933 -9.068 1.00 30.12 N ATOM 0 H ASN A 7 12.368 -0.725 -5.604 1.00 21.13 H new ATOM 0 HA ASN A 7 13.698 -2.145 -7.770 1.00 4.51 H new ATOM 0 HB2 ASN A 7 11.581 0.015 -7.550 1.00 74.54 H new ATOM 0 HB3 ASN A 7 12.324 -0.365 -9.091 1.00 74.54 H new ATOM 0 HD21 ASN A 7 10.937 -3.745 -9.222 1.00 30.12 H new ATOM 0 HD22 ASN A 7 12.450 -2.881 -9.517 1.00 30.12 H new ATOM 98 N SER A 8 14.582 0.827 -6.771 1.00 30.11 N ATOM 99 CA SER A 8 15.584 1.876 -6.918 1.00 10.11 C ATOM 100 C SER A 8 16.636 1.781 -5.817 1.00 33.12 C ATOM 101 O SER A 8 16.354 2.048 -4.648 1.00 11.21 O ATOM 102 CB SER A 8 14.919 3.254 -6.886 1.00 62.40 C ATOM 103 OG SER A 8 14.532 3.663 -8.186 1.00 54.01 O ATOM 0 H SER A 8 14.002 0.911 -5.936 1.00 30.11 H new ATOM 0 HA SER A 8 16.077 1.741 -7.880 1.00 10.11 H new ATOM 0 HB2 SER A 8 14.045 3.225 -6.235 1.00 62.40 H new ATOM 0 HB3 SER A 8 15.608 3.984 -6.462 1.00 62.40 H new ATOM 0 HG SER A 8 14.108 4.545 -8.139 1.00 54.01 H new ATOM 109 N LEU A 9 17.849 1.398 -6.198 1.00 42.02 N ATOM 110 CA LEU A 9 18.945 1.267 -5.244 1.00 62.14 C ATOM 111 C LEU A 9 19.198 2.586 -4.521 1.00 65.32 C ATOM 112 O LEU A 9 19.553 2.600 -3.342 1.00 50.43 O ATOM 113 CB LEU A 9 20.218 0.812 -5.960 1.00 24.21 C ATOM 114 CG LEU A 9 20.980 1.893 -6.727 1.00 3.20 C ATOM 115 CD1 LEU A 9 22.008 2.562 -5.828 1.00 24.45 C ATOM 116 CD2 LEU A 9 21.651 1.302 -7.958 1.00 75.44 C ATOM 0 H LEU A 9 18.099 1.173 -7.161 1.00 42.02 H new ATOM 0 HA LEU A 9 18.663 0.517 -4.505 1.00 62.14 H new ATOM 0 HB2 LEU A 9 20.891 0.377 -5.221 1.00 24.21 H new ATOM 0 HB3 LEU A 9 19.954 0.017 -6.658 1.00 24.21 H new ATOM 0 HG LEU A 9 20.266 2.649 -7.054 1.00 3.20 H new ATOM 0 HD11 LEU A 9 22.540 3.328 -6.391 1.00 24.45 H new ATOM 0 HD12 LEU A 9 21.504 3.021 -4.978 1.00 24.45 H new ATOM 0 HD13 LEU A 9 22.718 1.817 -5.470 1.00 24.45 H new ATOM 0 HD21 LEU A 9 22.188 2.086 -8.491 1.00 75.44 H new ATOM 0 HD22 LEU A 9 22.352 0.525 -7.653 1.00 75.44 H new ATOM 0 HD23 LEU A 9 20.894 0.871 -8.613 1.00 75.44 H new ATOM 128 N ARG A 10 19.012 3.691 -5.235 1.00 0.32 N ATOM 129 CA ARG A 10 19.219 5.015 -4.661 1.00 3.24 C ATOM 130 C ARG A 10 18.123 5.349 -3.653 1.00 71.41 C ATOM 131 O ARG A 10 18.376 5.994 -2.636 1.00 24.34 O ATOM 132 CB ARG A 10 19.251 6.074 -5.764 1.00 63.15 C ATOM 133 CG ARG A 10 20.582 6.153 -6.494 1.00 62.33 C ATOM 134 CD ARG A 10 21.113 7.577 -6.532 1.00 42.24 C ATOM 135 NE ARG A 10 21.983 7.868 -5.396 1.00 32.34 N ATOM 136 CZ ARG A 10 22.619 9.022 -5.234 1.00 3.35 C ATOM 137 NH1 ARG A 10 22.484 9.990 -6.130 1.00 74.42 N ATOM 138 NH2 ARG A 10 23.393 9.211 -4.172 1.00 42.44 N ATOM 0 H ARG A 10 18.718 3.696 -6.212 1.00 0.32 H new ATOM 0 HA ARG A 10 20.178 5.011 -4.142 1.00 3.24 H new ATOM 0 HB2 ARG A 10 18.463 5.859 -6.485 1.00 63.15 H new ATOM 0 HB3 ARG A 10 19.027 7.048 -5.328 1.00 63.15 H new ATOM 0 HG2 ARG A 10 21.308 5.506 -6.001 1.00 62.33 H new ATOM 0 HG3 ARG A 10 20.463 5.781 -7.512 1.00 62.33 H new ATOM 0 HD2 ARG A 10 21.664 7.734 -7.460 1.00 42.24 H new ATOM 0 HD3 ARG A 10 20.276 8.276 -6.536 1.00 42.24 H new ATOM 0 HE ARG A 10 22.109 7.145 -4.688 1.00 32.34 H new ATOM 0 HH11 ARG A 10 21.890 9.849 -6.947 1.00 74.42 H new ATOM 0 HH12 ARG A 10 22.974 10.875 -6.002 1.00 74.42 H new ATOM 0 HH21 ARG A 10 23.499 8.469 -3.480 1.00 42.44 H new ATOM 0 HH22 ARG A 10 23.881 10.098 -4.048 1.00 42.44 H new ATOM 152 N ARG A 11 16.904 4.905 -3.944 1.00 23.01 N ATOM 153 CA ARG A 11 15.769 5.158 -3.065 1.00 22.43 C ATOM 154 C ARG A 11 15.988 4.518 -1.697 1.00 2.03 C ATOM 155 O ARG A 11 15.690 5.119 -0.665 1.00 42.44 O ATOM 156 CB ARG A 11 14.482 4.619 -3.691 1.00 73.12 C ATOM 157 CG ARG A 11 13.247 4.842 -2.833 1.00 62.10 C ATOM 158 CD ARG A 11 12.756 6.278 -2.926 1.00 71.02 C ATOM 159 NE ARG A 11 11.798 6.459 -4.014 1.00 3.42 N ATOM 160 CZ ARG A 11 11.405 7.649 -4.456 1.00 64.44 C ATOM 161 NH1 ARG A 11 11.886 8.756 -3.907 1.00 72.25 N ATOM 162 NH2 ARG A 11 10.530 7.732 -5.451 1.00 4.05 N ATOM 0 H ARG A 11 16.678 4.369 -4.781 1.00 23.01 H new ATOM 0 HA ARG A 11 15.677 6.236 -2.933 1.00 22.43 H new ATOM 0 HB2 ARG A 11 14.332 5.096 -4.660 1.00 73.12 H new ATOM 0 HB3 ARG A 11 14.598 3.551 -3.876 1.00 73.12 H new ATOM 0 HG2 ARG A 11 12.455 4.164 -3.151 1.00 62.10 H new ATOM 0 HG3 ARG A 11 13.476 4.601 -1.795 1.00 62.10 H new ATOM 0 HD2 ARG A 11 12.291 6.564 -1.982 1.00 71.02 H new ATOM 0 HD3 ARG A 11 13.606 6.943 -3.077 1.00 71.02 H new ATOM 0 HE ARG A 11 11.410 5.627 -4.458 1.00 3.42 H new ATOM 0 HH11 ARG A 11 12.560 8.696 -3.143 1.00 72.25 H new ATOM 0 HH12 ARG A 11 11.583 9.668 -4.248 1.00 72.25 H new ATOM 0 HH21 ARG A 11 10.159 6.882 -5.876 1.00 4.05 H new ATOM 0 HH22 ARG A 11 10.228 8.646 -5.790 1.00 4.05 H new ATOM 176 N GLU A 12 16.510 3.295 -1.697 1.00 42.44 N ATOM 177 CA GLU A 12 16.767 2.575 -0.456 1.00 63.52 C ATOM 178 C GLU A 12 17.953 3.181 0.289 1.00 32.43 C ATOM 179 O GLU A 12 17.856 3.502 1.474 1.00 54.31 O ATOM 180 CB GLU A 12 17.034 1.096 -0.745 1.00 63.11 C ATOM 181 CG GLU A 12 17.537 0.321 0.461 1.00 12.05 C ATOM 182 CD GLU A 12 17.241 -1.163 0.366 1.00 64.20 C ATOM 183 OE1 GLU A 12 16.529 -1.568 -0.576 1.00 42.45 O ATOM 184 OE2 GLU A 12 17.723 -1.920 1.235 1.00 63.45 O ATOM 0 H GLU A 12 16.763 2.783 -2.542 1.00 42.44 H new ATOM 0 HA GLU A 12 15.882 2.661 0.174 1.00 63.52 H new ATOM 0 HB2 GLU A 12 16.115 0.634 -1.106 1.00 63.11 H new ATOM 0 HB3 GLU A 12 17.767 1.018 -1.548 1.00 63.11 H new ATOM 0 HG2 GLU A 12 18.613 0.467 0.559 1.00 12.05 H new ATOM 0 HG3 GLU A 12 17.077 0.722 1.364 1.00 12.05 H new ATOM 191 N ILE A 13 19.071 3.332 -0.413 1.00 14.32 N ATOM 192 CA ILE A 13 20.274 3.900 0.182 1.00 65.33 C ATOM 193 C ILE A 13 20.015 5.304 0.715 1.00 15.34 C ATOM 194 O ILE A 13 20.580 5.708 1.731 1.00 44.02 O ATOM 195 CB ILE A 13 21.432 3.954 -0.833 1.00 54.32 C ATOM 196 CG1 ILE A 13 21.746 2.552 -1.357 1.00 73.54 C ATOM 197 CG2 ILE A 13 22.665 4.576 -0.197 1.00 5.43 C ATOM 198 CD1 ILE A 13 22.507 2.551 -2.664 1.00 44.43 C ATOM 0 H ILE A 13 19.169 3.069 -1.394 1.00 14.32 H new ATOM 0 HA ILE A 13 20.555 3.247 1.008 1.00 65.33 H new ATOM 0 HB ILE A 13 21.129 4.576 -1.675 1.00 54.32 H new ATOM 0 HG12 ILE A 13 22.327 2.015 -0.607 1.00 73.54 H new ATOM 0 HG13 ILE A 13 20.813 2.005 -1.489 1.00 73.54 H new ATOM 0 HG21 ILE A 13 23.474 4.607 -0.927 1.00 5.43 H new ATOM 0 HG22 ILE A 13 22.433 5.589 0.131 1.00 5.43 H new ATOM 0 HG23 ILE A 13 22.973 3.978 0.661 1.00 5.43 H new ATOM 0 HD11 ILE A 13 22.695 1.523 -2.975 1.00 44.43 H new ATOM 0 HD12 ILE A 13 21.919 3.060 -3.428 1.00 44.43 H new ATOM 0 HD13 ILE A 13 23.457 3.069 -2.532 1.00 44.43 H new ATOM 210 N ALA A 14 19.153 6.044 0.024 1.00 21.24 N ATOM 211 CA ALA A 14 18.815 7.402 0.431 1.00 53.12 C ATOM 212 C ALA A 14 17.984 7.402 1.710 1.00 71.44 C ATOM 213 O ALA A 14 18.137 8.277 2.562 1.00 25.43 O ATOM 214 CB ALA A 14 18.068 8.116 -0.686 1.00 11.52 C ATOM 0 H ALA A 14 18.677 5.725 -0.820 1.00 21.24 H new ATOM 0 HA ALA A 14 19.743 7.936 0.633 1.00 53.12 H new ATOM 0 HB1 ALA A 14 17.821 9.129 -0.369 1.00 11.52 H new ATOM 0 HB2 ALA A 14 18.696 8.157 -1.576 1.00 11.52 H new ATOM 0 HB3 ALA A 14 17.150 7.574 -0.914 1.00 11.52 H new ATOM 220 N CYS A 15 17.103 6.415 1.837 1.00 53.23 N ATOM 221 CA CYS A 15 16.246 6.301 3.011 1.00 61.02 C ATOM 222 C CYS A 15 17.039 5.807 4.217 1.00 24.30 C ATOM 223 O CYS A 15 16.774 6.200 5.352 1.00 52.42 O ATOM 224 CB CYS A 15 15.082 5.350 2.728 1.00 73.22 C ATOM 225 SG CYS A 15 13.584 6.175 2.100 1.00 74.51 S ATOM 0 H CYS A 15 16.964 5.682 1.141 1.00 53.23 H new ATOM 0 HA CYS A 15 15.851 7.291 3.239 1.00 61.02 H new ATOM 0 HB2 CYS A 15 15.405 4.604 2.002 1.00 73.22 H new ATOM 0 HB3 CYS A 15 14.832 4.815 3.645 1.00 73.22 H new ATOM 230 N GLY A 16 18.016 4.941 3.962 1.00 73.31 N ATOM 231 CA GLY A 16 18.833 4.407 5.036 1.00 70.33 C ATOM 232 C GLY A 16 19.441 5.495 5.898 1.00 52.20 C ATOM 233 O GLY A 16 19.436 5.398 7.125 1.00 42.13 O ATOM 0 H GLY A 16 18.256 4.600 3.031 1.00 73.31 H new ATOM 0 HA2 GLY A 16 18.225 3.751 5.659 1.00 70.33 H new ATOM 0 HA3 GLY A 16 19.630 3.795 4.613 1.00 70.33 H new ATOM 237 N GLN A 17 19.966 6.533 5.255 1.00 24.10 N ATOM 238 CA GLN A 17 20.583 7.643 5.972 1.00 20.42 C ATOM 239 C GLN A 17 19.550 8.393 6.806 1.00 53.54 C ATOM 240 O GLN A 17 19.715 8.561 8.014 1.00 14.33 O ATOM 241 CB GLN A 17 21.257 8.601 4.989 1.00 51.30 C ATOM 242 CG GLN A 17 22.254 7.923 4.064 1.00 24.43 C ATOM 243 CD GLN A 17 23.182 8.909 3.381 1.00 33.45 C ATOM 244 OE1 GLN A 17 24.052 9.503 4.018 1.00 1.00 O ATOM 245 NE2 GLN A 17 23.000 9.087 2.078 1.00 0.53 N ATOM 0 H GLN A 17 19.977 6.629 4.240 1.00 24.10 H new ATOM 0 HA GLN A 17 21.338 7.234 6.644 1.00 20.42 H new ATOM 0 HB2 GLN A 17 20.490 9.090 4.388 1.00 51.30 H new ATOM 0 HB3 GLN A 17 21.769 9.383 5.550 1.00 51.30 H new ATOM 0 HG2 GLN A 17 22.846 7.209 4.636 1.00 24.43 H new ATOM 0 HG3 GLN A 17 21.713 7.355 3.307 1.00 24.43 H new ATOM 0 HE21 GLN A 17 22.266 8.573 1.591 1.00 0.53 H new ATOM 0 HE22 GLN A 17 23.594 9.738 1.564 1.00 0.53 H new ATOM 254 N CYS A 18 18.484 8.844 6.152 1.00 30.10 N ATOM 255 CA CYS A 18 17.423 9.578 6.832 1.00 64.14 C ATOM 256 C CYS A 18 16.841 8.756 7.978 1.00 70.34 C ATOM 257 O CYS A 18 16.406 9.304 8.990 1.00 5.25 O ATOM 258 CB CYS A 18 16.317 9.949 5.842 1.00 1.53 C ATOM 259 SG CYS A 18 16.718 11.373 4.779 1.00 11.30 S ATOM 0 H CYS A 18 18.332 8.714 5.152 1.00 30.10 H new ATOM 0 HA CYS A 18 17.853 10.490 7.245 1.00 64.14 H new ATOM 0 HB2 CYS A 18 16.105 9.086 5.211 1.00 1.53 H new ATOM 0 HB3 CYS A 18 15.406 10.169 6.398 1.00 1.53 H new ATOM 264 N ARG A 19 16.836 7.437 7.810 1.00 41.32 N ATOM 265 CA ARG A 19 16.307 6.539 8.829 1.00 14.30 C ATOM 266 C ARG A 19 17.065 6.702 10.143 1.00 34.44 C ATOM 267 O ARG A 19 16.478 6.625 11.223 1.00 1.42 O ATOM 268 CB ARG A 19 16.392 5.088 8.354 1.00 23.44 C ATOM 269 CG ARG A 19 15.947 4.078 9.399 1.00 31.24 C ATOM 270 CD ARG A 19 16.267 2.654 8.971 1.00 54.35 C ATOM 271 NE ARG A 19 15.261 1.703 9.437 1.00 3.20 N ATOM 272 CZ ARG A 19 15.120 1.349 10.709 1.00 35.33 C ATOM 273 NH1 ARG A 19 15.914 1.864 11.637 1.00 1.21 N ATOM 274 NH2 ARG A 19 14.181 0.477 11.056 1.00 51.12 N ATOM 0 H ARG A 19 17.192 6.967 6.978 1.00 41.32 H new ATOM 0 HA ARG A 19 15.262 6.797 8.999 1.00 14.30 H new ATOM 0 HB2 ARG A 19 15.777 4.970 7.462 1.00 23.44 H new ATOM 0 HB3 ARG A 19 17.420 4.869 8.064 1.00 23.44 H new ATOM 0 HG2 ARG A 19 16.440 4.293 10.347 1.00 31.24 H new ATOM 0 HG3 ARG A 19 14.875 4.176 9.567 1.00 31.24 H new ATOM 0 HD2 ARG A 19 16.333 2.608 7.884 1.00 54.35 H new ATOM 0 HD3 ARG A 19 17.244 2.369 9.362 1.00 54.35 H new ATOM 0 HE ARG A 19 14.633 1.289 8.748 1.00 3.20 H new ATOM 0 HH11 ARG A 19 16.636 2.535 11.375 1.00 1.21 H new ATOM 0 HH12 ARG A 19 15.803 1.590 12.613 1.00 1.21 H new ATOM 0 HH21 ARG A 19 13.567 0.079 10.345 1.00 51.12 H new ATOM 0 HH22 ARG A 19 14.073 0.205 12.033 1.00 51.12 H new ATOM 288 N ASP A 20 18.370 6.925 10.044 1.00 63.25 N ATOM 289 CA ASP A 20 19.209 7.098 11.224 1.00 52.40 C ATOM 290 C ASP A 20 19.124 8.530 11.745 1.00 31.42 C ATOM 291 O ASP A 20 18.880 8.757 12.930 1.00 23.04 O ATOM 292 CB ASP A 20 20.661 6.746 10.900 1.00 24.53 C ATOM 293 CG ASP A 20 20.925 5.254 10.973 1.00 0.43 C ATOM 294 OD1 ASP A 20 20.711 4.667 12.054 1.00 75.42 O ATOM 295 OD2 ASP A 20 21.347 4.675 9.950 1.00 13.31 O ATOM 0 H ASP A 20 18.871 6.990 9.158 1.00 63.25 H new ATOM 0 HA ASP A 20 18.845 6.425 12.000 1.00 52.40 H new ATOM 0 HB2 ASP A 20 20.905 7.107 9.901 1.00 24.53 H new ATOM 0 HB3 ASP A 20 21.321 7.263 11.596 1.00 24.53 H new ATOM 300 N LYS A 21 19.328 9.492 10.852 1.00 13.01 N ATOM 301 CA LYS A 21 19.274 10.902 11.220 1.00 24.22 C ATOM 302 C LYS A 21 17.917 11.257 11.818 1.00 54.22 C ATOM 303 O LYS A 21 17.826 11.685 12.969 1.00 64.23 O ATOM 304 CB LYS A 21 19.551 11.780 9.998 1.00 41.21 C ATOM 305 CG LYS A 21 20.824 11.408 9.257 1.00 74.20 C ATOM 306 CD LYS A 21 21.430 12.609 8.552 1.00 43.31 C ATOM 307 CE LYS A 21 20.887 12.759 7.139 1.00 2.41 C ATOM 308 NZ LYS A 21 19.638 13.569 7.108 1.00 34.23 N ATOM 0 H LYS A 21 19.532 9.321 9.867 1.00 13.01 H new ATOM 0 HA LYS A 21 20.041 11.085 11.972 1.00 24.22 H new ATOM 0 HB2 LYS A 21 18.707 11.709 9.312 1.00 41.21 H new ATOM 0 HB3 LYS A 21 19.617 12.820 10.316 1.00 41.21 H new ATOM 0 HG2 LYS A 21 21.547 10.994 9.960 1.00 74.20 H new ATOM 0 HG3 LYS A 21 20.607 10.628 8.527 1.00 74.20 H new ATOM 0 HD2 LYS A 21 21.217 13.513 9.123 1.00 43.31 H new ATOM 0 HD3 LYS A 21 22.514 12.503 8.517 1.00 43.31 H new ATOM 0 HE2 LYS A 21 21.641 13.230 6.508 1.00 2.41 H new ATOM 0 HE3 LYS A 21 20.691 11.773 6.719 1.00 2.41 H new ATOM 0 HZ1 LYS A 21 19.502 13.961 6.154 1.00 34.23 H new ATOM 0 HZ2 LYS A 21 18.827 12.966 7.353 1.00 34.23 H new ATOM 0 HZ3 LYS A 21 19.711 14.346 7.795 1.00 34.23 H new ATOM 322 N VAL A 22 16.862 11.076 11.029 1.00 42.12 N ATOM 323 CA VAL A 22 15.509 11.375 11.481 1.00 13.21 C ATOM 324 C VAL A 22 15.201 10.670 12.797 1.00 74.30 C ATOM 325 O VAL A 22 14.394 11.146 13.596 1.00 1.30 O ATOM 326 CB VAL A 22 14.461 10.960 10.431 1.00 64.40 C ATOM 327 CG1 VAL A 22 13.056 11.256 10.932 1.00 41.54 C ATOM 328 CG2 VAL A 22 14.725 11.664 9.109 1.00 61.24 C ATOM 0 H VAL A 22 16.919 10.724 10.073 1.00 42.12 H new ATOM 0 HA VAL A 22 15.456 12.454 11.629 1.00 13.21 H new ATOM 0 HB VAL A 22 14.542 9.886 10.267 1.00 64.40 H new ATOM 0 HG11 VAL A 22 12.330 10.956 10.177 1.00 41.54 H new ATOM 0 HG12 VAL A 22 12.873 10.701 11.852 1.00 41.54 H new ATOM 0 HG13 VAL A 22 12.957 12.324 11.127 1.00 41.54 H new ATOM 0 HG21 VAL A 22 13.975 11.359 8.379 1.00 61.24 H new ATOM 0 HG22 VAL A 22 14.672 12.743 9.255 1.00 61.24 H new ATOM 0 HG23 VAL A 22 15.717 11.395 8.745 1.00 61.24 H new ATOM 338 N LYS A 23 15.848 9.531 13.017 1.00 24.21 N ATOM 339 CA LYS A 23 15.646 8.758 14.237 1.00 2.52 C ATOM 340 C LYS A 23 14.167 8.454 14.450 1.00 53.23 C ATOM 341 O LYS A 23 13.580 8.845 15.460 1.00 61.23 O ATOM 342 CB LYS A 23 16.200 9.519 15.444 1.00 32.04 C ATOM 343 CG LYS A 23 17.711 9.442 15.571 1.00 65.32 C ATOM 344 CD LYS A 23 18.182 9.922 16.933 1.00 23.35 C ATOM 345 CE LYS A 23 19.610 10.442 16.878 1.00 3.52 C ATOM 346 NZ LYS A 23 20.165 10.685 18.239 1.00 64.34 N ATOM 0 H LYS A 23 16.518 9.122 12.365 1.00 24.21 H new ATOM 0 HA LYS A 23 16.181 7.814 14.132 1.00 2.52 H new ATOM 0 HB2 LYS A 23 15.903 10.565 15.371 1.00 32.04 H new ATOM 0 HB3 LYS A 23 15.747 9.122 16.352 1.00 32.04 H new ATOM 0 HG2 LYS A 23 18.038 8.414 15.413 1.00 65.32 H new ATOM 0 HG3 LYS A 23 18.174 10.047 14.791 1.00 65.32 H new ATOM 0 HD2 LYS A 23 17.520 10.711 17.291 1.00 23.35 H new ATOM 0 HD3 LYS A 23 18.119 9.103 17.650 1.00 23.35 H new ATOM 0 HE2 LYS A 23 20.238 9.723 16.353 1.00 3.52 H new ATOM 0 HE3 LYS A 23 19.637 11.368 16.304 1.00 3.52 H new ATOM 0 HZ1 LYS A 23 21.140 11.039 18.158 1.00 64.34 H new ATOM 0 HZ2 LYS A 23 19.580 11.390 18.731 1.00 64.34 H new ATOM 0 HZ3 LYS A 23 20.163 9.796 18.779 1.00 64.34 H new ATOM 360 N THR A 24 13.568 7.753 13.492 1.00 52.00 N ATOM 361 CA THR A 24 12.157 7.396 13.575 1.00 42.15 C ATOM 362 C THR A 24 11.917 5.982 13.060 1.00 71.53 C ATOM 363 O THR A 24 12.130 5.695 11.882 1.00 65.14 O ATOM 364 CB THR A 24 11.281 8.378 12.773 1.00 65.51 C ATOM 365 OG1 THR A 24 11.434 9.704 13.290 1.00 54.33 O ATOM 366 CG2 THR A 24 9.817 7.969 12.833 1.00 43.32 C ATOM 0 H THR A 24 14.038 7.421 12.650 1.00 52.00 H new ATOM 0 HA THR A 24 11.879 7.449 14.628 1.00 42.15 H new ATOM 0 HB THR A 24 11.605 8.355 11.733 1.00 65.51 H new ATOM 0 HG1 THR A 24 10.993 10.342 12.691 1.00 54.33 H new ATOM 0 HG21 THR A 24 9.218 8.677 12.260 1.00 43.32 H new ATOM 0 HG22 THR A 24 9.701 6.970 12.412 1.00 43.32 H new ATOM 0 HG23 THR A 24 9.482 7.967 13.870 1.00 43.32 H new ATOM 374 N ASP A 25 11.471 5.101 13.949 1.00 3.10 N ATOM 375 CA ASP A 25 11.200 3.716 13.584 1.00 61.43 C ATOM 376 C ASP A 25 10.090 3.636 12.540 1.00 12.15 C ATOM 377 O ASP A 25 9.047 4.274 12.679 1.00 31.33 O ATOM 378 CB ASP A 25 10.812 2.906 14.822 1.00 64.21 C ATOM 379 CG ASP A 25 11.702 3.207 16.012 1.00 32.42 C ATOM 380 OD1 ASP A 25 11.506 4.265 16.646 1.00 64.51 O ATOM 381 OD2 ASP A 25 12.594 2.384 16.310 1.00 51.55 O ATOM 0 H ASP A 25 11.290 5.322 14.928 1.00 3.10 H new ATOM 0 HA ASP A 25 12.109 3.295 13.155 1.00 61.43 H new ATOM 0 HB2 ASP A 25 9.776 3.121 15.083 1.00 64.21 H new ATOM 0 HB3 ASP A 25 10.868 1.843 14.589 1.00 64.21 H new ATOM 386 N GLY A 26 10.323 2.849 11.494 1.00 34.14 N ATOM 387 CA GLY A 26 9.334 2.702 10.442 1.00 32.44 C ATOM 388 C GLY A 26 9.481 3.750 9.357 1.00 22.23 C ATOM 389 O GLY A 26 8.850 3.656 8.304 1.00 11.34 O ATOM 0 H GLY A 26 11.179 2.311 11.356 1.00 34.14 H new ATOM 0 HA2 GLY A 26 9.424 1.710 9.999 1.00 32.44 H new ATOM 0 HA3 GLY A 26 8.336 2.769 10.874 1.00 32.44 H new ATOM 393 N TYR A 27 10.315 4.751 9.614 1.00 2.30 N ATOM 394 CA TYR A 27 10.540 5.824 8.652 1.00 2.05 C ATOM 395 C TYR A 27 11.092 5.273 7.341 1.00 55.21 C ATOM 396 O TYR A 27 10.661 5.669 6.258 1.00 54.23 O ATOM 397 CB TYR A 27 11.506 6.860 9.230 1.00 42.25 C ATOM 398 CG TYR A 27 11.634 8.106 8.383 1.00 43.23 C ATOM 399 CD1 TYR A 27 10.721 9.147 8.501 1.00 61.00 C ATOM 400 CD2 TYR A 27 12.667 8.243 7.464 1.00 64.31 C ATOM 401 CE1 TYR A 27 10.834 10.287 7.729 1.00 54.10 C ATOM 402 CE2 TYR A 27 12.789 9.380 6.689 1.00 75.31 C ATOM 403 CZ TYR A 27 11.869 10.399 6.825 1.00 62.12 C ATOM 404 OH TYR A 27 11.986 11.533 6.054 1.00 74.44 O ATOM 0 H TYR A 27 10.846 4.842 10.480 1.00 2.30 H new ATOM 0 HA TYR A 27 9.582 6.303 8.449 1.00 2.05 H new ATOM 0 HB2 TYR A 27 11.169 7.142 10.228 1.00 42.25 H new ATOM 0 HB3 TYR A 27 12.490 6.404 9.342 1.00 42.25 H new ATOM 0 HD1 TYR A 27 9.909 9.063 9.208 1.00 61.00 H new ATOM 0 HD2 TYR A 27 13.388 7.446 7.354 1.00 64.31 H new ATOM 0 HE1 TYR A 27 10.115 11.086 7.833 1.00 54.10 H new ATOM 0 HE2 TYR A 27 13.600 9.471 5.981 1.00 75.31 H new ATOM 0 HH TYR A 27 11.304 11.522 5.350 1.00 74.44 H new ATOM 414 N PHE A 28 12.048 4.356 7.447 1.00 15.32 N ATOM 415 CA PHE A 28 12.659 3.750 6.271 1.00 64.13 C ATOM 416 C PHE A 28 11.618 3.009 5.437 1.00 22.20 C ATOM 417 O PHE A 28 11.615 3.094 4.209 1.00 64.13 O ATOM 418 CB PHE A 28 13.774 2.788 6.688 1.00 51.12 C ATOM 419 CG PHE A 28 14.322 1.976 5.549 1.00 5.42 C ATOM 420 CD1 PHE A 28 15.348 2.471 4.760 1.00 62.43 C ATOM 421 CD2 PHE A 28 13.812 0.719 5.268 1.00 10.23 C ATOM 422 CE1 PHE A 28 15.856 1.726 3.711 1.00 15.14 C ATOM 423 CE2 PHE A 28 14.316 -0.030 4.222 1.00 54.13 C ATOM 424 CZ PHE A 28 15.338 0.475 3.442 1.00 73.44 C ATOM 0 H PHE A 28 12.416 4.017 8.336 1.00 15.32 H new ATOM 0 HA PHE A 28 13.085 4.548 5.662 1.00 64.13 H new ATOM 0 HB2 PHE A 28 14.585 3.359 7.140 1.00 51.12 H new ATOM 0 HB3 PHE A 28 13.393 2.113 7.455 1.00 51.12 H new ATOM 0 HD1 PHE A 28 15.756 3.450 4.966 1.00 62.43 H new ATOM 0 HD2 PHE A 28 13.011 0.320 5.873 1.00 10.23 H new ATOM 0 HE1 PHE A 28 16.656 2.122 3.104 1.00 15.14 H new ATOM 0 HE2 PHE A 28 13.911 -1.010 4.014 1.00 54.13 H new ATOM 0 HZ PHE A 28 15.731 -0.108 2.623 1.00 73.44 H new ATOM 434 N TYR A 29 10.736 2.282 6.114 1.00 70.14 N ATOM 435 CA TYR A 29 9.691 1.523 5.436 1.00 2.04 C ATOM 436 C TYR A 29 8.586 2.447 4.934 1.00 71.44 C ATOM 437 O TYR A 29 7.884 2.127 3.975 1.00 60.01 O ATOM 438 CB TYR A 29 9.103 0.472 6.379 1.00 62.41 C ATOM 439 CG TYR A 29 8.007 -0.359 5.751 1.00 14.21 C ATOM 440 CD1 TYR A 29 8.268 -1.179 4.661 1.00 72.35 C ATOM 441 CD2 TYR A 29 6.710 -0.322 6.248 1.00 75.35 C ATOM 442 CE1 TYR A 29 7.269 -1.939 4.083 1.00 20.41 C ATOM 443 CE2 TYR A 29 5.705 -1.080 5.677 1.00 10.04 C ATOM 444 CZ TYR A 29 5.990 -1.887 4.595 1.00 15.34 C ATOM 445 OH TYR A 29 4.991 -2.642 4.024 1.00 42.22 O ATOM 0 H TYR A 29 10.724 2.202 7.131 1.00 70.14 H new ATOM 0 HA TYR A 29 10.139 1.022 4.578 1.00 2.04 H new ATOM 0 HB2 TYR A 29 9.901 -0.189 6.716 1.00 62.41 H new ATOM 0 HB3 TYR A 29 8.708 0.971 7.264 1.00 62.41 H new ATOM 0 HD1 TYR A 29 9.269 -1.224 4.258 1.00 72.35 H new ATOM 0 HD2 TYR A 29 6.483 0.309 7.094 1.00 75.35 H new ATOM 0 HE1 TYR A 29 7.489 -2.570 3.235 1.00 20.41 H new ATOM 0 HE2 TYR A 29 4.702 -1.041 6.076 1.00 10.04 H new ATOM 0 HH TYR A 29 4.151 -2.491 4.505 1.00 42.22 H new ATOM 455 N GLU A 30 8.439 3.594 5.589 1.00 72.02 N ATOM 456 CA GLU A 30 7.419 4.565 5.209 1.00 60.53 C ATOM 457 C GLU A 30 7.823 5.309 3.939 1.00 12.13 C ATOM 458 O GLU A 30 7.073 5.347 2.963 1.00 64.41 O ATOM 459 CB GLU A 30 7.184 5.562 6.345 1.00 33.21 C ATOM 460 CG GLU A 30 6.009 6.494 6.103 1.00 52.41 C ATOM 461 CD GLU A 30 4.671 5.816 6.324 1.00 14.30 C ATOM 462 OE1 GLU A 30 4.652 4.721 6.923 1.00 15.25 O ATOM 463 OE2 GLU A 30 3.642 6.382 5.897 1.00 20.13 O ATOM 0 H GLU A 30 9.013 3.874 6.385 1.00 72.02 H new ATOM 0 HA GLU A 30 6.493 4.024 5.013 1.00 60.53 H new ATOM 0 HB2 GLU A 30 7.016 5.012 7.271 1.00 33.21 H new ATOM 0 HB3 GLU A 30 8.086 6.157 6.487 1.00 33.21 H new ATOM 0 HG2 GLU A 30 6.090 7.355 6.767 1.00 52.41 H new ATOM 0 HG3 GLU A 30 6.055 6.874 5.082 1.00 52.41 H new ATOM 470 N CYS A 31 9.012 5.901 3.961 1.00 41.31 N ATOM 471 CA CYS A 31 9.517 6.646 2.814 1.00 51.22 C ATOM 472 C CYS A 31 9.640 5.743 1.590 1.00 25.22 C ATOM 473 O CYS A 31 9.543 6.203 0.452 1.00 15.13 O ATOM 474 CB CYS A 31 10.876 7.268 3.141 1.00 13.52 C ATOM 475 SG CYS A 31 12.185 6.052 3.495 1.00 52.10 S ATOM 0 H CYS A 31 9.644 5.879 4.761 1.00 41.31 H new ATOM 0 HA CYS A 31 8.806 7.441 2.588 1.00 51.22 H new ATOM 0 HB2 CYS A 31 11.190 7.890 2.303 1.00 13.52 H new ATOM 0 HB3 CYS A 31 10.764 7.927 4.002 1.00 13.52 H new ATOM 480 N CYS A 32 9.856 4.454 1.832 1.00 11.15 N ATOM 481 CA CYS A 32 9.993 3.485 0.752 1.00 22.11 C ATOM 482 C CYS A 32 8.734 3.448 -0.109 1.00 50.20 C ATOM 483 O CYS A 32 8.784 3.096 -1.288 1.00 51.11 O ATOM 484 CB CYS A 32 10.276 2.093 1.321 1.00 64.05 C ATOM 485 SG CYS A 32 12.048 1.698 1.473 1.00 3.50 S ATOM 0 H CYS A 32 9.940 4.057 2.768 1.00 11.15 H new ATOM 0 HA CYS A 32 10.831 3.792 0.126 1.00 22.11 H new ATOM 0 HB2 CYS A 32 9.811 2.012 2.304 1.00 64.05 H new ATOM 0 HB3 CYS A 32 9.802 1.348 0.682 1.00 64.05 H new ATOM 490 N THR A 33 7.604 3.815 0.488 1.00 22.34 N ATOM 491 CA THR A 33 6.332 3.823 -0.222 1.00 52.22 C ATOM 492 C THR A 33 5.587 5.135 -0.001 1.00 21.23 C ATOM 493 O THR A 33 4.373 5.210 -0.192 1.00 45.51 O ATOM 494 CB THR A 33 5.433 2.654 0.222 1.00 55.11 C ATOM 495 OG1 THR A 33 4.936 2.892 1.544 1.00 44.42 O ATOM 496 CG2 THR A 33 6.199 1.340 0.192 1.00 53.35 C ATOM 0 H THR A 33 7.545 4.111 1.462 1.00 22.34 H new ATOM 0 HA THR A 33 6.561 3.713 -1.282 1.00 52.22 H new ATOM 0 HB THR A 33 4.596 2.585 -0.473 1.00 55.11 H new ATOM 0 HG1 THR A 33 4.364 2.145 1.818 1.00 44.42 H new ATOM 0 HG21 THR A 33 5.543 0.529 0.510 1.00 53.35 H new ATOM 0 HG22 THR A 33 6.550 1.147 -0.822 1.00 53.35 H new ATOM 0 HG23 THR A 33 7.053 1.401 0.867 1.00 53.35 H new ATOM 504 N SER A 34 6.322 6.166 0.403 1.00 12.21 N ATOM 505 CA SER A 34 5.730 7.475 0.654 1.00 54.04 C ATOM 506 C SER A 34 6.521 8.573 -0.051 1.00 14.00 C ATOM 507 O SER A 34 7.535 9.048 0.460 1.00 63.42 O ATOM 508 CB SER A 34 5.675 7.754 2.157 1.00 43.42 C ATOM 509 OG SER A 34 4.958 8.946 2.428 1.00 33.25 O ATOM 0 H SER A 34 7.328 6.120 0.564 1.00 12.21 H new ATOM 0 HA SER A 34 4.715 7.470 0.256 1.00 54.04 H new ATOM 0 HB2 SER A 34 5.201 6.916 2.669 1.00 43.42 H new ATOM 0 HB3 SER A 34 6.687 7.837 2.552 1.00 43.42 H new ATOM 0 HG SER A 34 5.319 9.369 3.235 1.00 33.25 H new ATOM 515 N ASP A 35 6.048 8.972 -1.227 1.00 25.41 N ATOM 516 CA ASP A 35 6.710 10.014 -2.003 1.00 12.43 C ATOM 517 C ASP A 35 6.772 11.320 -1.216 1.00 40.02 C ATOM 518 O ASP A 35 7.773 12.035 -1.260 1.00 12.43 O ATOM 519 CB ASP A 35 5.977 10.237 -3.327 1.00 24.31 C ATOM 520 CG ASP A 35 5.586 8.935 -3.998 1.00 24.31 C ATOM 521 OD1 ASP A 35 4.532 8.373 -3.635 1.00 15.02 O ATOM 522 OD2 ASP A 35 6.335 8.478 -4.887 1.00 32.32 O ATOM 0 H ASP A 35 5.209 8.590 -1.663 1.00 25.41 H new ATOM 0 HA ASP A 35 7.729 9.687 -2.211 1.00 12.43 H new ATOM 0 HB2 ASP A 35 5.082 10.833 -3.148 1.00 24.31 H new ATOM 0 HB3 ASP A 35 6.614 10.812 -3.999 1.00 24.31 H new ATOM 527 N SER A 36 5.695 11.625 -0.498 1.00 64.55 N ATOM 528 CA SER A 36 5.626 12.847 0.294 1.00 34.40 C ATOM 529 C SER A 36 6.689 12.846 1.388 1.00 43.22 C ATOM 530 O SER A 36 7.399 13.834 1.581 1.00 31.14 O ATOM 531 CB SER A 36 4.237 12.996 0.918 1.00 53.54 C ATOM 532 OG SER A 36 3.963 14.351 1.234 1.00 71.54 O ATOM 0 H SER A 36 4.859 11.043 -0.449 1.00 64.55 H new ATOM 0 HA SER A 36 5.812 13.692 -0.369 1.00 34.40 H new ATOM 0 HB2 SER A 36 3.482 12.620 0.227 1.00 53.54 H new ATOM 0 HB3 SER A 36 4.173 12.389 1.821 1.00 53.54 H new ATOM 0 HG SER A 36 3.069 14.420 1.630 1.00 71.54 H new ATOM 538 N THR A 37 6.794 11.730 2.102 1.00 24.20 N ATOM 539 CA THR A 37 7.769 11.599 3.177 1.00 5.43 C ATOM 540 C THR A 37 9.190 11.787 2.657 1.00 0.11 C ATOM 541 O THR A 37 10.087 12.183 3.401 1.00 1.45 O ATOM 542 CB THR A 37 7.665 10.226 3.867 1.00 12.11 C ATOM 543 OG1 THR A 37 6.349 10.046 4.403 1.00 3.13 O ATOM 544 CG2 THR A 37 8.693 10.100 4.981 1.00 45.03 C ATOM 0 H THR A 37 6.215 10.903 1.955 1.00 24.20 H new ATOM 0 HA THR A 37 7.544 12.380 3.903 1.00 5.43 H new ATOM 0 HB THR A 37 7.863 9.454 3.123 1.00 12.11 H new ATOM 0 HG1 THR A 37 6.290 9.170 4.839 1.00 3.13 H new ATOM 0 HG21 THR A 37 8.600 9.122 5.453 1.00 45.03 H new ATOM 0 HG22 THR A 37 9.695 10.208 4.566 1.00 45.03 H new ATOM 0 HG23 THR A 37 8.522 10.879 5.724 1.00 45.03 H new ATOM 552 N PHE A 38 9.388 11.501 1.375 1.00 62.13 N ATOM 553 CA PHE A 38 10.701 11.638 0.755 1.00 50.23 C ATOM 554 C PHE A 38 11.086 13.108 0.617 1.00 43.21 C ATOM 555 O PHE A 38 12.263 13.463 0.687 1.00 62.13 O ATOM 556 CB PHE A 38 10.712 10.965 -0.619 1.00 44.35 C ATOM 557 CG PHE A 38 12.076 10.506 -1.051 1.00 11.32 C ATOM 558 CD1 PHE A 38 12.607 9.321 -0.568 1.00 42.13 C ATOM 559 CD2 PHE A 38 12.827 11.260 -1.938 1.00 54.34 C ATOM 560 CE1 PHE A 38 13.862 8.896 -0.964 1.00 35.45 C ATOM 561 CE2 PHE A 38 14.081 10.840 -2.337 1.00 61.35 C ATOM 562 CZ PHE A 38 14.600 9.657 -1.849 1.00 32.45 C ATOM 0 H PHE A 38 8.656 11.173 0.745 1.00 62.13 H new ATOM 0 HA PHE A 38 11.432 11.148 1.398 1.00 50.23 H new ATOM 0 HB2 PHE A 38 10.038 10.108 -0.601 1.00 44.35 H new ATOM 0 HB3 PHE A 38 10.321 11.663 -1.360 1.00 44.35 H new ATOM 0 HD1 PHE A 38 12.035 8.723 0.125 1.00 42.13 H new ATOM 0 HD2 PHE A 38 12.427 12.187 -2.322 1.00 54.34 H new ATOM 0 HE1 PHE A 38 14.265 7.970 -0.581 1.00 35.45 H new ATOM 0 HE2 PHE A 38 14.655 11.437 -3.030 1.00 61.35 H new ATOM 0 HZ PHE A 38 15.581 9.328 -2.159 1.00 32.45 H new ATOM 572 N LYS A 39 10.086 13.960 0.420 1.00 33.12 N ATOM 573 CA LYS A 39 10.317 15.392 0.273 1.00 71.01 C ATOM 574 C LYS A 39 11.162 15.928 1.424 1.00 62.20 C ATOM 575 O LYS A 39 12.178 16.589 1.207 1.00 70.11 O ATOM 576 CB LYS A 39 8.984 16.141 0.213 1.00 11.21 C ATOM 577 CG LYS A 39 8.150 15.802 -1.010 1.00 51.22 C ATOM 578 CD LYS A 39 6.859 16.603 -1.044 1.00 40.14 C ATOM 579 CE LYS A 39 5.998 16.221 -2.239 1.00 12.35 C ATOM 580 NZ LYS A 39 4.565 16.566 -2.022 1.00 63.01 N ATOM 0 H LYS A 39 9.106 13.683 0.358 1.00 33.12 H new ATOM 0 HA LYS A 39 10.860 15.553 -0.658 1.00 71.01 H new ATOM 0 HB2 LYS A 39 8.408 15.913 1.110 1.00 11.21 H new ATOM 0 HB3 LYS A 39 9.179 17.213 0.224 1.00 11.21 H new ATOM 0 HG2 LYS A 39 8.728 16.003 -1.912 1.00 51.22 H new ATOM 0 HG3 LYS A 39 7.919 14.737 -1.010 1.00 51.22 H new ATOM 0 HD2 LYS A 39 6.301 16.435 -0.123 1.00 40.14 H new ATOM 0 HD3 LYS A 39 7.091 17.667 -1.086 1.00 40.14 H new ATOM 0 HE2 LYS A 39 6.364 16.733 -3.129 1.00 12.35 H new ATOM 0 HE3 LYS A 39 6.090 15.151 -2.426 1.00 12.35 H new ATOM 0 HZ1 LYS A 39 4.011 16.290 -2.858 1.00 63.01 H new ATOM 0 HZ2 LYS A 39 4.208 16.058 -1.187 1.00 63.01 H new ATOM 0 HZ3 LYS A 39 4.474 17.591 -1.869 1.00 63.01 H new ATOM 594 N LYS A 40 10.737 15.637 2.649 1.00 4.50 N ATOM 595 CA LYS A 40 11.456 16.087 3.835 1.00 1.32 C ATOM 596 C LYS A 40 12.851 15.474 3.891 1.00 24.53 C ATOM 597 O LYS A 40 13.841 16.174 4.110 1.00 75.24 O ATOM 598 CB LYS A 40 10.675 15.721 5.099 1.00 2.24 C ATOM 599 CG LYS A 40 9.630 16.752 5.489 1.00 51.25 C ATOM 600 CD LYS A 40 8.541 16.867 4.435 1.00 10.40 C ATOM 601 CE LYS A 40 7.336 17.632 4.960 1.00 12.14 C ATOM 602 NZ LYS A 40 7.641 19.075 5.167 1.00 62.04 N ATOM 0 H LYS A 40 9.898 15.091 2.846 1.00 4.50 H new ATOM 0 HA LYS A 40 11.557 17.171 3.779 1.00 1.32 H new ATOM 0 HB2 LYS A 40 10.185 14.759 4.947 1.00 2.24 H new ATOM 0 HB3 LYS A 40 11.375 15.595 5.925 1.00 2.24 H new ATOM 0 HG2 LYS A 40 9.185 16.477 6.445 1.00 51.25 H new ATOM 0 HG3 LYS A 40 10.108 17.722 5.627 1.00 51.25 H new ATOM 0 HD2 LYS A 40 8.938 17.371 3.554 1.00 10.40 H new ATOM 0 HD3 LYS A 40 8.232 15.871 4.120 1.00 10.40 H new ATOM 0 HE2 LYS A 40 6.509 17.533 4.257 1.00 12.14 H new ATOM 0 HE3 LYS A 40 7.008 17.191 5.902 1.00 12.14 H new ATOM 0 HZ1 LYS A 40 6.794 19.561 5.525 1.00 62.04 H new ATOM 0 HZ2 LYS A 40 8.413 19.171 5.857 1.00 62.04 H new ATOM 0 HZ3 LYS A 40 7.929 19.502 4.263 1.00 62.04 H new ATOM 616 N CYS A 41 12.924 14.162 3.692 1.00 63.14 N ATOM 617 CA CYS A 41 14.198 13.453 3.718 1.00 2.43 C ATOM 618 C CYS A 41 15.166 14.035 2.692 1.00 51.41 C ATOM 619 O CYS A 41 16.381 14.011 2.887 1.00 73.12 O ATOM 620 CB CYS A 41 13.983 11.964 3.445 1.00 71.50 C ATOM 621 SG CYS A 41 15.524 11.014 3.242 1.00 5.40 S ATOM 0 H CYS A 41 12.115 13.568 3.511 1.00 63.14 H new ATOM 0 HA CYS A 41 14.632 13.574 4.710 1.00 2.43 H new ATOM 0 HB2 CYS A 41 13.410 11.534 4.266 1.00 71.50 H new ATOM 0 HB3 CYS A 41 13.380 11.854 2.544 1.00 71.50 H new ATOM 626 N GLN A 42 14.618 14.558 1.600 1.00 75.13 N ATOM 627 CA GLN A 42 15.432 15.146 0.543 1.00 62.42 C ATOM 628 C GLN A 42 16.087 16.439 1.016 1.00 42.11 C ATOM 629 O GLN A 42 17.212 16.755 0.627 1.00 53.30 O ATOM 630 CB GLN A 42 14.579 15.416 -0.697 1.00 54.23 C ATOM 631 CG GLN A 42 14.460 14.219 -1.627 1.00 52.41 C ATOM 632 CD GLN A 42 13.577 14.498 -2.828 1.00 10.35 C ATOM 633 OE1 GLN A 42 12.406 14.852 -2.683 1.00 4.10 O ATOM 634 NE2 GLN A 42 14.135 14.340 -4.022 1.00 54.43 N ATOM 0 H GLN A 42 13.614 14.587 1.424 1.00 75.13 H new ATOM 0 HA GLN A 42 16.217 14.435 0.286 1.00 62.42 H new ATOM 0 HB2 GLN A 42 13.581 15.721 -0.382 1.00 54.23 H new ATOM 0 HB3 GLN A 42 15.009 16.252 -1.248 1.00 54.23 H new ATOM 0 HG2 GLN A 42 15.453 13.931 -1.970 1.00 52.41 H new ATOM 0 HG3 GLN A 42 14.056 13.372 -1.073 1.00 52.41 H new ATOM 0 HE21 GLN A 42 15.109 14.045 -4.095 1.00 54.43 H new ATOM 0 HE22 GLN A 42 13.590 14.513 -4.867 1.00 54.43 H new ATOM 643 N ASP A 43 15.377 17.183 1.856 1.00 13.03 N ATOM 644 CA ASP A 43 15.889 18.442 2.383 1.00 3.53 C ATOM 645 C ASP A 43 17.034 18.197 3.361 1.00 20.42 C ATOM 646 O ASP A 43 18.059 18.879 3.318 1.00 31.51 O ATOM 647 CB ASP A 43 14.771 19.224 3.074 1.00 33.34 C ATOM 648 CG ASP A 43 14.994 20.722 3.023 1.00 50.40 C ATOM 649 OD1 ASP A 43 15.590 21.200 2.035 1.00 51.33 O ATOM 650 OD2 ASP A 43 14.572 21.417 3.970 1.00 1.55 O ATOM 0 H ASP A 43 14.444 16.936 2.187 1.00 13.03 H new ATOM 0 HA ASP A 43 16.268 19.029 1.546 1.00 3.53 H new ATOM 0 HB2 ASP A 43 13.819 18.985 2.600 1.00 33.34 H new ATOM 0 HB3 ASP A 43 14.699 18.906 4.114 1.00 33.34 H new ATOM 655 N LEU A 44 16.853 17.220 4.243 1.00 74.53 N ATOM 656 CA LEU A 44 17.870 16.884 5.233 1.00 71.30 C ATOM 657 C LEU A 44 19.197 16.550 4.559 1.00 72.12 C ATOM 658 O LEU A 44 20.239 17.109 4.904 1.00 72.01 O ATOM 659 CB LEU A 44 17.408 15.702 6.088 1.00 55.34 C ATOM 660 CG LEU A 44 16.003 15.813 6.682 1.00 3.15 C ATOM 661 CD1 LEU A 44 15.702 14.613 7.566 1.00 74.30 C ATOM 662 CD2 LEU A 44 15.858 17.107 7.470 1.00 3.10 C ATOM 0 H LEU A 44 16.011 16.646 4.293 1.00 74.53 H new ATOM 0 HA LEU A 44 18.018 17.753 5.874 1.00 71.30 H new ATOM 0 HB2 LEU A 44 17.453 14.799 5.479 1.00 55.34 H new ATOM 0 HB3 LEU A 44 18.117 15.571 6.905 1.00 55.34 H new ATOM 0 HG LEU A 44 15.283 15.826 5.864 1.00 3.15 H new ATOM 0 HD11 LEU A 44 14.698 14.709 7.980 1.00 74.30 H new ATOM 0 HD12 LEU A 44 15.765 13.700 6.974 1.00 74.30 H new ATOM 0 HD13 LEU A 44 16.427 14.569 8.379 1.00 74.30 H new ATOM 0 HD21 LEU A 44 14.852 17.169 7.885 1.00 3.10 H new ATOM 0 HD22 LEU A 44 16.587 17.123 8.280 1.00 3.10 H new ATOM 0 HD23 LEU A 44 16.031 17.957 6.809 1.00 3.10 H new ATOM 674 N LEU A 45 19.151 15.637 3.595 1.00 43.23 N ATOM 675 CA LEU A 45 20.350 15.230 2.869 1.00 11.15 C ATOM 676 C LEU A 45 20.937 16.401 2.088 1.00 25.21 C ATOM 677 O LEU A 45 22.143 16.453 1.840 1.00 14.02 O ATOM 678 CB LEU A 45 20.027 14.077 1.917 1.00 13.42 C ATOM 679 CG LEU A 45 19.483 12.804 2.565 1.00 33.33 C ATOM 680 CD1 LEU A 45 19.295 11.713 1.523 1.00 62.52 C ATOM 681 CD2 LEU A 45 20.412 12.331 3.674 1.00 73.21 C ATOM 0 H LEU A 45 18.297 15.165 3.298 1.00 43.23 H new ATOM 0 HA LEU A 45 21.090 14.895 3.596 1.00 11.15 H new ATOM 0 HB2 LEU A 45 19.298 14.429 1.186 1.00 13.42 H new ATOM 0 HB3 LEU A 45 20.933 13.822 1.367 1.00 13.42 H new ATOM 0 HG LEU A 45 18.511 13.030 3.004 1.00 33.33 H new ATOM 0 HD11 LEU A 45 18.907 10.814 2.003 1.00 62.52 H new ATOM 0 HD12 LEU A 45 18.590 12.052 0.764 1.00 62.52 H new ATOM 0 HD13 LEU A 45 20.253 11.489 1.054 1.00 62.52 H new ATOM 0 HD21 LEU A 45 20.009 11.424 4.124 1.00 73.21 H new ATOM 0 HD22 LEU A 45 21.398 12.123 3.259 1.00 73.21 H new ATOM 0 HD23 LEU A 45 20.495 13.107 4.435 1.00 73.21 H new ATOM 693 N HIS A 46 20.079 17.340 1.704 1.00 33.10 N ATOM 694 CA HIS A 46 20.513 18.512 0.953 1.00 43.41 C ATOM 695 C HIS A 46 20.905 19.647 1.895 1.00 35.21 C ATOM 696 O HIS A 46 20.791 19.520 3.115 1.00 50.32 O ATOM 697 CB HIS A 46 19.406 18.978 0.008 1.00 55.04 C ATOM 698 CG HIS A 46 19.858 20.003 -0.987 1.00 20.34 C ATOM 699 ND1 HIS A 46 19.363 21.289 -1.020 1.00 10.33 N ATOM 700 CD2 HIS A 46 20.767 19.925 -1.987 1.00 11.14 C ATOM 701 CE1 HIS A 46 19.946 21.958 -1.998 1.00 45.21 C ATOM 702 NE2 HIS A 46 20.803 21.153 -2.600 1.00 42.11 N ATOM 0 H HIS A 46 19.079 17.312 1.901 1.00 33.10 H new ATOM 0 HA HIS A 46 21.388 18.232 0.366 1.00 43.41 H new ATOM 0 HB2 HIS A 46 19.009 18.115 -0.527 1.00 55.04 H new ATOM 0 HB3 HIS A 46 18.587 19.392 0.597 1.00 55.04 H new ATOM 0 HD2 HIS A 46 21.354 19.059 -2.253 1.00 11.14 H new ATOM 0 HE1 HIS A 46 19.755 22.988 -2.261 1.00 45.21 H new ATOM 0 HE2 HIS A 46 21.395 21.403 -3.392 1.00 42.11 H new