USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, 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 7 GLN : amide:sc= 1.17 K(o=1.2,f=-0.11) USER MOD Single : A 15 ASN : amide:sc= 0.963 K(o=0.96,f=-5.6!) USER MOD Single : A 16 SER OG : rot 82:sc= 1.13 USER MOD Single : A 20 GLN : amide:sc= 0.542 K(o=0.54,f=-6.3!) USER MOD Single : A 24 LYS NZ :NH3+ 159:sc= 2.47 (180deg=1.91) USER MOD Single : A 29 ASN : amide:sc= -0.489! C(o=-0.49!,f=-1.8!) USER MOD Single : A 34 ASN : amide:sc= -0.0157 K(o=-0.016,f=-6.6!) USER MOD Single : A 35 SER OG : rot 10:sc= 1.17 USER MOD Single : A 43 HIS : no HE2:sc= -0.0237 K(o=-0.024,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 64 N CYS A 6 -3.824 12.259 -0.160 1.00 0.00 N ATOM 65 CA CYS A 6 -4.408 13.541 -0.590 1.00 0.00 C ATOM 66 C CYS A 6 -3.637 14.058 -1.804 1.00 0.00 C ATOM 67 O CYS A 6 -4.205 14.466 -2.813 1.00 0.00 O ATOM 68 CB CYS A 6 -4.340 14.536 0.588 1.00 0.00 C ATOM 69 SG CYS A 6 -5.644 15.795 0.716 1.00 0.00 S ATOM 0 HA CYS A 6 -5.452 13.417 -0.878 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.340 13.959 1.513 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.381 15.052 0.535 1.00 0.00 H new ATOM 74 N GLN A 7 -2.316 13.976 -1.673 1.00 0.00 N ATOM 75 CA GLN A 7 -1.259 14.170 -2.648 1.00 0.00 C ATOM 76 C GLN A 7 -0.227 13.045 -2.358 1.00 0.00 C ATOM 77 O GLN A 7 -0.386 12.337 -1.351 1.00 0.00 O ATOM 78 CB GLN A 7 -0.691 15.602 -2.503 1.00 0.00 C ATOM 79 CG GLN A 7 -1.743 16.673 -2.146 1.00 0.00 C ATOM 80 CD GLN A 7 -1.162 18.081 -2.208 1.00 0.00 C ATOM 81 OE1 GLN A 7 -1.160 18.729 -3.243 1.00 0.00 O ATOM 82 NE2 GLN A 7 -0.647 18.602 -1.111 1.00 0.00 N ATOM 0 H GLN A 7 -1.917 13.742 -0.764 1.00 0.00 H new ATOM 0 HA GLN A 7 -1.588 14.096 -3.684 1.00 0.00 H new ATOM 0 HB2 GLN A 7 0.080 15.597 -1.733 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.206 15.884 -3.438 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.586 16.597 -2.833 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.129 16.483 -1.145 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.646 18.066 -0.243 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -0.250 19.541 -1.130 1.00 0.00 H new ATOM 91 N PRO A 8 0.813 12.820 -3.183 1.00 0.00 N ATOM 92 CA PRO A 8 1.770 11.731 -2.963 1.00 0.00 C ATOM 93 C PRO A 8 2.722 12.023 -1.787 1.00 0.00 C ATOM 94 O PRO A 8 3.867 12.423 -1.988 1.00 0.00 O ATOM 95 CB PRO A 8 2.474 11.541 -4.313 1.00 0.00 C ATOM 96 CG PRO A 8 2.442 12.942 -4.922 1.00 0.00 C ATOM 97 CD PRO A 8 1.106 13.503 -4.436 1.00 0.00 C ATOM 0 HA PRO A 8 1.284 10.804 -2.657 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.495 11.179 -4.188 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.954 10.817 -4.940 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.281 13.548 -4.581 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.493 12.909 -6.010 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.167 14.581 -4.287 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.319 13.326 -5.169 1.00 0.00 H new ATOM 105 N GLY A 9 2.237 11.803 -0.556 1.00 0.00 N ATOM 106 CA GLY A 9 2.976 12.064 0.686 1.00 0.00 C ATOM 107 C GLY A 9 2.187 12.844 1.735 1.00 0.00 C ATOM 108 O GLY A 9 2.672 13.859 2.219 1.00 0.00 O ATOM 0 H GLY A 9 1.301 11.431 -0.394 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.288 11.112 1.116 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.884 12.617 0.445 1.00 0.00 H new ATOM 112 N GLU A 10 0.965 12.406 2.055 1.00 0.00 N ATOM 113 CA GLU A 10 0.003 13.151 2.878 1.00 0.00 C ATOM 114 C GLU A 10 -0.645 12.246 3.938 1.00 0.00 C ATOM 115 O GLU A 10 -0.153 11.149 4.209 1.00 0.00 O ATOM 116 CB GLU A 10 -1.022 13.824 1.946 1.00 0.00 C ATOM 117 CG GLU A 10 -0.411 14.910 1.051 1.00 0.00 C ATOM 118 CD GLU A 10 -0.070 16.229 1.758 1.00 0.00 C ATOM 119 OE1 GLU A 10 0.572 16.192 2.833 1.00 0.00 O ATOM 120 OE2 GLU A 10 -0.504 17.279 1.229 1.00 0.00 O ATOM 0 H GLU A 10 0.608 11.503 1.742 1.00 0.00 H new ATOM 0 HA GLU A 10 0.515 13.931 3.441 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.485 13.063 1.317 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.816 14.265 2.549 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.498 14.515 0.598 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.106 15.122 0.239 1.00 0.00 H new ATOM 127 N PHE A 11 -1.731 12.682 4.587 1.00 0.00 N ATOM 128 CA PHE A 11 -2.483 11.917 5.592 1.00 0.00 C ATOM 129 C PHE A 11 -3.955 11.542 5.244 1.00 0.00 C ATOM 130 O PHE A 11 -4.902 12.294 4.972 1.00 0.00 O ATOM 131 CB PHE A 11 -2.315 12.599 6.951 1.00 0.00 C ATOM 132 CG PHE A 11 -3.087 12.009 8.119 1.00 0.00 C ATOM 133 CD1 PHE A 11 -3.307 10.620 8.227 1.00 0.00 C ATOM 134 CD2 PHE A 11 -3.575 12.860 9.128 1.00 0.00 C ATOM 135 CE1 PHE A 11 -4.087 10.098 9.270 1.00 0.00 C ATOM 136 CE2 PHE A 11 -4.330 12.329 10.184 1.00 0.00 C ATOM 137 CZ PHE A 11 -4.601 10.959 10.245 1.00 0.00 C ATOM 0 H PHE A 11 -2.125 13.608 4.422 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.040 10.922 5.618 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.255 12.590 7.206 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.608 13.643 6.844 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.871 9.952 7.500 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.369 13.919 9.089 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -4.289 9.038 9.320 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.705 12.984 10.956 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.208 10.565 11.046 1.00 0.00 H new ATOM 147 N ALA A 12 -4.183 10.216 5.285 1.00 0.00 N ATOM 148 CA ALA A 12 -5.483 9.546 5.179 1.00 0.00 C ATOM 149 C ALA A 12 -6.025 9.128 6.564 1.00 0.00 C ATOM 150 O ALA A 12 -5.526 8.183 7.176 1.00 0.00 O ATOM 151 CB ALA A 12 -5.356 8.341 4.238 1.00 0.00 C ATOM 0 H ALA A 12 -3.419 9.550 5.400 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.207 10.247 4.763 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.321 7.840 4.156 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.039 8.681 3.252 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.618 7.645 4.636 1.00 0.00 H new ATOM 157 N CYS A 13 -7.043 9.841 7.055 1.00 0.00 N ATOM 158 CA CYS A 13 -7.707 9.625 8.331 1.00 0.00 C ATOM 159 C CYS A 13 -8.813 8.580 8.232 1.00 0.00 C ATOM 160 O CYS A 13 -9.753 8.721 7.448 1.00 0.00 O ATOM 161 CB CYS A 13 -8.367 10.934 8.697 1.00 0.00 C ATOM 162 SG CYS A 13 -9.469 10.931 10.106 1.00 0.00 S ATOM 0 H CYS A 13 -7.443 10.625 6.540 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.972 9.282 9.060 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.582 11.667 8.884 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.929 11.283 7.830 1.00 0.00 H new ATOM 167 N ALA A 14 -8.796 7.592 9.139 1.00 0.00 N ATOM 168 CA ALA A 14 -9.868 6.605 9.323 1.00 0.00 C ATOM 169 C ALA A 14 -11.297 7.179 9.479 1.00 0.00 C ATOM 170 O ALA A 14 -12.252 6.478 9.150 1.00 0.00 O ATOM 171 CB ALA A 14 -9.510 5.727 10.526 1.00 0.00 C ATOM 0 H ALA A 14 -8.015 7.455 9.781 1.00 0.00 H new ATOM 0 HA ALA A 14 -9.917 6.033 8.396 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -10.294 4.986 10.681 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.563 5.220 10.338 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.418 6.349 11.416 1.00 0.00 H new ATOM 177 N ASN A 15 -11.477 8.450 9.886 1.00 0.00 N ATOM 178 CA ASN A 15 -12.790 9.114 9.844 1.00 0.00 C ATOM 179 C ASN A 15 -13.303 9.306 8.401 1.00 0.00 C ATOM 180 O ASN A 15 -14.517 9.330 8.202 1.00 0.00 O ATOM 181 CB ASN A 15 -12.754 10.437 10.643 1.00 0.00 C ATOM 182 CG ASN A 15 -14.097 11.138 10.697 1.00 0.00 C ATOM 183 OD1 ASN A 15 -14.302 12.161 10.055 1.00 0.00 O ATOM 184 ND2 ASN A 15 -15.040 10.618 11.458 1.00 0.00 N ATOM 0 H ASN A 15 -10.726 9.037 10.248 1.00 0.00 H new ATOM 0 HA ASN A 15 -13.513 8.457 10.327 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -12.418 10.231 11.659 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -12.020 11.106 10.193 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -15.953 11.068 11.517 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -14.856 9.766 11.987 1.00 0.00 H new ATOM 191 N SER A 16 -12.392 9.366 7.411 1.00 0.00 N ATOM 192 CA SER A 16 -12.519 9.282 5.931 1.00 0.00 C ATOM 193 C SER A 16 -11.875 10.502 5.251 1.00 0.00 C ATOM 194 O SER A 16 -12.506 11.139 4.407 1.00 0.00 O ATOM 195 CB SER A 16 -13.954 9.075 5.396 1.00 0.00 C ATOM 196 OG SER A 16 -14.584 7.977 6.010 1.00 0.00 O ATOM 0 H SER A 16 -11.411 9.492 7.660 1.00 0.00 H new ATOM 0 HA SER A 16 -11.979 8.372 5.669 1.00 0.00 H new ATOM 0 HB2 SER A 16 -14.541 9.976 5.571 1.00 0.00 H new ATOM 0 HB3 SER A 16 -13.922 8.920 4.318 1.00 0.00 H new ATOM 0 HG SER A 16 -14.954 8.253 6.875 1.00 0.00 H new ATOM 202 N ARG A 17 -10.664 10.904 5.686 1.00 0.00 N ATOM 203 CA ARG A 17 -10.206 12.297 5.460 1.00 0.00 C ATOM 204 C ARG A 17 -8.836 12.425 4.798 1.00 0.00 C ATOM 205 O ARG A 17 -7.844 11.815 5.171 1.00 0.00 O ATOM 206 CB ARG A 17 -10.310 13.195 6.720 1.00 0.00 C ATOM 207 CG ARG A 17 -11.466 12.904 7.699 1.00 0.00 C ATOM 208 CD ARG A 17 -12.853 13.280 7.157 1.00 0.00 C ATOM 209 NE ARG A 17 -13.096 14.729 7.265 1.00 0.00 N ATOM 210 CZ ARG A 17 -13.593 15.386 8.309 1.00 0.00 C ATOM 211 NH1 ARG A 17 -14.035 14.790 9.394 1.00 0.00 N ATOM 212 NH2 ARG A 17 -13.649 16.696 8.281 1.00 0.00 N ATOM 0 H ARG A 17 -10.001 10.308 6.181 1.00 0.00 H new ATOM 0 HA ARG A 17 -10.922 12.676 4.731 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -9.373 13.115 7.271 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.399 14.230 6.391 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -11.460 11.843 7.947 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -11.289 13.449 8.626 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -12.934 12.972 6.114 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -13.621 12.738 7.710 1.00 0.00 H new ATOM 0 HE ARG A 17 -12.856 15.291 6.448 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -14.007 13.773 9.465 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -14.406 15.345 10.165 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -13.313 17.203 7.463 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -14.029 17.207 9.078 1.00 0.00 H new ATOM 226 N CYS A 18 -8.728 13.307 3.794 1.00 0.00 N ATOM 227 CA CYS A 18 -7.417 13.703 3.269 1.00 0.00 C ATOM 228 C CYS A 18 -7.008 15.082 3.789 1.00 0.00 C ATOM 229 O CYS A 18 -7.670 16.089 3.542 1.00 0.00 O ATOM 230 CB CYS A 18 -7.252 13.445 1.769 1.00 0.00 C ATOM 231 SG CYS A 18 -7.411 14.777 0.553 1.00 0.00 S ATOM 0 H CYS A 18 -9.522 13.754 3.335 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.663 13.030 3.678 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.264 13.007 1.630 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.980 12.681 1.498 1.00 0.00 H new ATOM 236 N ILE A 19 -5.932 15.075 4.572 1.00 0.00 N ATOM 237 CA ILE A 19 -5.240 16.240 5.130 1.00 0.00 C ATOM 238 C ILE A 19 -3.752 15.977 4.941 1.00 0.00 C ATOM 239 O ILE A 19 -3.471 14.821 4.641 1.00 0.00 O ATOM 240 CB ILE A 19 -5.565 16.424 6.634 1.00 0.00 C ATOM 241 CG1 ILE A 19 -5.496 15.108 7.452 1.00 0.00 C ATOM 242 CG2 ILE A 19 -6.904 17.158 6.803 1.00 0.00 C ATOM 243 CD1 ILE A 19 -6.762 14.252 7.552 1.00 0.00 C ATOM 0 H ILE A 19 -5.490 14.200 4.853 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.558 17.154 4.629 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.778 17.048 7.059 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.709 14.489 7.022 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -5.184 15.362 8.465 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -7.120 17.281 7.864 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.844 18.138 6.329 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -7.699 16.577 6.336 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.556 13.367 8.154 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -7.558 14.832 8.019 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.074 13.946 6.553 1.00 0.00 H new ATOM 255 N GLN A 20 -2.931 16.998 5.168 1.00 0.00 N ATOM 256 CA GLN A 20 -1.525 17.029 4.828 1.00 0.00 C ATOM 257 C GLN A 20 -0.618 16.597 5.983 1.00 0.00 C ATOM 258 O GLN A 20 -0.944 16.907 7.129 1.00 0.00 O ATOM 259 CB GLN A 20 -1.149 18.451 4.356 1.00 0.00 C ATOM 260 CG GLN A 20 -1.497 19.551 5.385 1.00 0.00 C ATOM 261 CD GLN A 20 -0.906 20.931 5.108 1.00 0.00 C ATOM 262 OE1 GLN A 20 -0.792 21.750 6.016 1.00 0.00 O ATOM 263 NE2 GLN A 20 -0.533 21.252 3.884 1.00 0.00 N ATOM 0 H GLN A 20 -3.248 17.859 5.613 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.366 16.307 4.027 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.080 18.485 4.146 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.665 18.663 3.420 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.582 19.645 5.436 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -1.159 19.223 6.368 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -0.627 20.574 3.128 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -0.151 22.178 3.694 1.00 0.00 H new ATOM 272 N GLU A 21 0.515 15.998 5.606 1.00 0.00 N ATOM 273 CA GLU A 21 1.457 15.257 6.445 1.00 0.00 C ATOM 274 C GLU A 21 2.063 16.085 7.583 1.00 0.00 C ATOM 275 O GLU A 21 2.426 15.543 8.616 1.00 0.00 O ATOM 276 CB GLU A 21 2.526 14.650 5.512 1.00 0.00 C ATOM 277 CG GLU A 21 3.746 14.034 6.209 1.00 0.00 C ATOM 278 CD GLU A 21 4.394 12.917 5.373 1.00 0.00 C ATOM 279 OE1 GLU A 21 3.771 11.827 5.281 1.00 0.00 O ATOM 280 OE2 GLU A 21 5.516 13.134 4.869 1.00 0.00 O ATOM 0 H GLU A 21 0.819 16.021 4.633 1.00 0.00 H new ATOM 0 HA GLU A 21 0.920 14.467 6.971 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.054 13.881 4.900 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.873 15.429 4.833 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.483 14.813 6.403 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.445 13.632 7.176 1.00 0.00 H new ATOM 287 N ARG A 22 1.985 17.419 7.515 1.00 0.00 N ATOM 288 CA ARG A 22 2.173 18.298 8.683 1.00 0.00 C ATOM 289 C ARG A 22 1.397 17.823 9.937 1.00 0.00 C ATOM 290 O ARG A 22 1.818 18.138 11.045 1.00 0.00 O ATOM 291 CB ARG A 22 1.848 19.742 8.256 1.00 0.00 C ATOM 292 CG ARG A 22 1.528 20.697 9.417 1.00 0.00 C ATOM 293 CD ARG A 22 1.178 22.087 8.878 1.00 0.00 C ATOM 294 NE ARG A 22 0.194 22.752 9.750 1.00 0.00 N ATOM 295 CZ ARG A 22 -1.005 23.226 9.425 1.00 0.00 C ATOM 296 NH1 ARG A 22 -1.482 23.216 8.198 1.00 0.00 N ATOM 297 NH2 ARG A 22 -1.778 23.720 10.364 1.00 0.00 N ATOM 0 H ARG A 22 1.790 17.923 6.650 1.00 0.00 H new ATOM 0 HA ARG A 22 3.213 18.255 9.006 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.695 20.141 7.698 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.998 19.722 7.574 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.695 20.305 10.001 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.384 20.764 10.088 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.081 22.694 8.811 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.776 22.000 7.868 1.00 0.00 H new ATOM 0 HE ARG A 22 0.467 22.863 10.726 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.923 22.830 7.437 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.410 23.594 8.009 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.457 23.738 11.332 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.700 24.086 10.126 1.00 0.00 H new ATOM 311 N TRP A 23 0.285 17.092 9.762 1.00 0.00 N ATOM 312 CA TRP A 23 -0.646 16.695 10.820 1.00 0.00 C ATOM 313 C TRP A 23 -0.370 15.217 11.256 1.00 0.00 C ATOM 314 O TRP A 23 -0.776 14.674 12.294 1.00 0.00 O ATOM 315 CB TRP A 23 -2.081 16.955 10.280 1.00 0.00 C ATOM 316 CG TRP A 23 -2.514 18.292 9.675 1.00 0.00 C ATOM 317 CD1 TRP A 23 -1.739 19.194 9.031 1.00 0.00 C ATOM 318 CD2 TRP A 23 -3.871 18.852 9.551 1.00 0.00 C ATOM 319 NE1 TRP A 23 -2.475 20.269 8.586 1.00 0.00 N ATOM 320 CE2 TRP A 23 -3.804 20.113 8.883 1.00 0.00 C ATOM 321 CE3 TRP A 23 -5.170 18.419 9.891 1.00 0.00 C ATOM 322 CZ2 TRP A 23 -4.929 20.909 8.616 1.00 0.00 C ATOM 323 CZ3 TRP A 23 -6.311 19.209 9.656 1.00 0.00 C ATOM 324 CH2 TRP A 23 -6.195 20.457 9.021 1.00 0.00 C ATOM 0 H TRP A 23 0.003 16.750 8.843 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.519 17.278 11.732 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.268 16.196 9.520 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.764 16.753 11.106 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.675 19.085 8.884 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.083 21.075 8.099 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.293 17.448 10.347 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.822 21.855 8.106 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -7.283 18.853 9.966 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -7.072 21.063 8.846 1.00 0.00 H new ATOM 335 N LYS A 24 0.470 14.472 10.497 1.00 0.00 N ATOM 336 CA LYS A 24 1.029 13.204 10.978 1.00 0.00 C ATOM 337 C LYS A 24 2.061 13.544 12.044 1.00 0.00 C ATOM 338 O LYS A 24 2.869 14.449 11.834 1.00 0.00 O ATOM 339 CB LYS A 24 1.740 12.458 9.840 1.00 0.00 C ATOM 340 CG LYS A 24 0.798 12.115 8.688 1.00 0.00 C ATOM 341 CD LYS A 24 1.549 11.624 7.441 1.00 0.00 C ATOM 342 CE LYS A 24 1.321 10.181 7.000 1.00 0.00 C ATOM 343 NZ LYS A 24 1.865 10.016 5.632 1.00 0.00 N ATOM 0 H LYS A 24 0.768 14.733 9.557 1.00 0.00 H new ATOM 0 HA LYS A 24 0.230 12.572 11.366 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.560 13.071 9.465 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.180 11.541 10.231 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.097 11.346 9.013 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.209 12.995 8.430 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.281 12.276 6.609 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.616 11.756 7.618 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.811 9.493 7.688 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.257 9.944 7.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.047 9.008 5.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.177 10.374 4.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.753 10.550 5.545 1.00 0.00 H new ATOM 357 N CYS A 25 2.103 12.764 13.125 1.00 0.00 N ATOM 358 CA CYS A 25 3.131 12.898 14.162 1.00 0.00 C ATOM 359 C CYS A 25 3.101 14.239 14.932 1.00 0.00 C ATOM 360 O CYS A 25 4.083 14.564 15.605 1.00 0.00 O ATOM 361 CB CYS A 25 4.544 12.764 13.545 1.00 0.00 C ATOM 362 SG CYS A 25 4.908 11.560 12.252 1.00 0.00 S ATOM 0 H CYS A 25 1.427 12.022 13.308 1.00 0.00 H new ATOM 0 HA CYS A 25 2.907 12.098 14.868 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.808 13.744 13.147 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.229 12.559 14.368 1.00 0.00 H new ATOM 367 N ASP A 26 2.065 15.059 14.760 1.00 0.00 N ATOM 368 CA ASP A 26 1.973 16.430 15.248 1.00 0.00 C ATOM 369 C ASP A 26 1.693 16.449 16.754 1.00 0.00 C ATOM 370 O ASP A 26 2.309 17.217 17.495 1.00 0.00 O ATOM 371 CB ASP A 26 0.911 17.173 14.407 1.00 0.00 C ATOM 372 CG ASP A 26 -0.268 17.746 15.198 1.00 0.00 C ATOM 373 OD1 ASP A 26 -0.071 18.856 15.741 1.00 0.00 O ATOM 374 OD2 ASP A 26 -1.345 17.110 15.279 1.00 0.00 O ATOM 0 H ASP A 26 1.229 14.770 14.252 1.00 0.00 H new ATOM 0 HA ASP A 26 2.921 16.955 15.126 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.400 17.988 13.874 1.00 0.00 H new ATOM 0 HB3 ASP A 26 0.523 16.487 13.654 1.00 0.00 H new ATOM 379 N GLY A 27 0.806 15.556 17.199 1.00 0.00 N ATOM 380 CA GLY A 27 0.387 15.420 18.583 1.00 0.00 C ATOM 381 C GLY A 27 -1.102 15.643 18.843 1.00 0.00 C ATOM 382 O GLY A 27 -1.493 15.458 19.995 1.00 0.00 O ATOM 0 H GLY A 27 0.348 14.888 16.579 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.653 14.421 18.929 1.00 0.00 H new ATOM 0 HA3 GLY A 27 0.954 16.128 19.188 1.00 0.00 H new ATOM 386 N ASP A 28 -1.937 15.971 17.840 1.00 0.00 N ATOM 387 CA ASP A 28 -3.392 15.907 17.997 1.00 0.00 C ATOM 388 C ASP A 28 -4.081 14.912 17.044 1.00 0.00 C ATOM 389 O ASP A 28 -3.723 14.593 15.905 1.00 0.00 O ATOM 390 CB ASP A 28 -4.028 17.312 17.949 1.00 0.00 C ATOM 391 CG ASP A 28 -5.457 17.391 18.530 1.00 0.00 C ATOM 392 OD1 ASP A 28 -5.907 16.421 19.198 1.00 0.00 O ATOM 393 OD2 ASP A 28 -6.098 18.442 18.317 1.00 0.00 O ATOM 0 H ASP A 28 -1.626 16.281 16.919 1.00 0.00 H new ATOM 0 HA ASP A 28 -3.568 15.501 18.993 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -3.389 18.005 18.496 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -4.052 17.651 16.913 1.00 0.00 H new ATOM 398 N ASN A 29 -5.212 14.403 17.544 1.00 0.00 N ATOM 399 CA ASN A 29 -6.260 13.716 16.801 1.00 0.00 C ATOM 400 C ASN A 29 -6.873 14.682 15.770 1.00 0.00 C ATOM 401 O ASN A 29 -8.057 15.019 15.804 1.00 0.00 O ATOM 402 CB ASN A 29 -7.343 13.119 17.740 1.00 0.00 C ATOM 403 CG ASN A 29 -6.982 12.936 19.214 1.00 0.00 C ATOM 404 OD1 ASN A 29 -6.924 11.823 19.712 1.00 0.00 O ATOM 405 ND2 ASN A 29 -6.781 13.992 19.986 1.00 0.00 N ATOM 0 H ASN A 29 -5.428 14.466 18.539 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.815 12.871 16.275 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -8.223 13.760 17.687 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.633 12.146 17.342 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.582 13.868 20.979 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.825 14.930 19.588 1.00 0.00 H new ATOM 412 N ASP A 30 -6.070 15.130 14.814 1.00 0.00 N ATOM 413 CA ASP A 30 -6.485 16.031 13.755 1.00 0.00 C ATOM 414 C ASP A 30 -7.508 15.318 12.844 1.00 0.00 C ATOM 415 O ASP A 30 -8.420 15.929 12.286 1.00 0.00 O ATOM 416 CB ASP A 30 -5.194 16.500 13.077 1.00 0.00 C ATOM 417 CG ASP A 30 -4.600 15.446 12.147 1.00 0.00 C ATOM 418 OD1 ASP A 30 -5.234 15.252 11.082 1.00 0.00 O ATOM 419 OD2 ASP A 30 -3.531 14.862 12.433 1.00 0.00 O ATOM 0 H ASP A 30 -5.086 14.868 14.755 1.00 0.00 H new ATOM 0 HA ASP A 30 -7.017 16.917 14.101 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.396 17.408 12.508 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.461 16.759 13.841 1.00 0.00 H new ATOM 424 N CYS A 31 -7.425 13.982 12.848 1.00 0.00 N ATOM 425 CA CYS A 31 -8.376 13.017 12.335 1.00 0.00 C ATOM 426 C CYS A 31 -9.719 12.938 13.086 1.00 0.00 C ATOM 427 O CYS A 31 -10.655 12.316 12.586 1.00 0.00 O ATOM 428 CB CYS A 31 -7.623 11.678 12.330 1.00 0.00 C ATOM 429 SG CYS A 31 -8.453 10.207 11.694 1.00 0.00 S ATOM 0 H CYS A 31 -6.611 13.517 13.250 1.00 0.00 H new ATOM 0 HA CYS A 31 -8.702 13.322 11.341 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.710 11.817 11.751 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -7.321 11.467 13.356 1.00 0.00 H new ATOM 434 N LEU A 32 -9.845 13.532 14.279 1.00 0.00 N ATOM 435 CA LEU A 32 -10.983 13.464 15.215 1.00 0.00 C ATOM 436 C LEU A 32 -11.243 12.066 15.806 1.00 0.00 C ATOM 437 O LEU A 32 -11.543 11.943 16.989 1.00 0.00 O ATOM 438 CB LEU A 32 -12.224 14.158 14.602 1.00 0.00 C ATOM 439 CG LEU A 32 -13.378 13.270 14.071 1.00 0.00 C ATOM 440 CD1 LEU A 32 -14.390 12.894 15.160 1.00 0.00 C ATOM 441 CD2 LEU A 32 -14.143 14.024 12.979 1.00 0.00 C ATOM 0 H LEU A 32 -9.097 14.120 14.647 1.00 0.00 H new ATOM 0 HA LEU A 32 -10.710 14.032 16.104 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -12.639 14.825 15.358 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -11.881 14.784 13.778 1.00 0.00 H new ATOM 0 HG LEU A 32 -12.917 12.358 13.693 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -15.174 12.272 14.729 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -13.884 12.342 15.952 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -14.832 13.800 15.574 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -14.954 13.399 12.606 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -14.555 14.945 13.393 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -13.465 14.265 12.160 1.00 0.00 H new ATOM 453 N ASP A 33 -11.082 11.021 14.994 1.00 0.00 N ATOM 454 CA ASP A 33 -11.165 9.602 15.350 1.00 0.00 C ATOM 455 C ASP A 33 -9.806 9.078 15.855 1.00 0.00 C ATOM 456 O ASP A 33 -9.719 7.984 16.404 1.00 0.00 O ATOM 457 CB ASP A 33 -11.631 8.873 14.078 1.00 0.00 C ATOM 458 CG ASP A 33 -11.988 7.400 14.274 1.00 0.00 C ATOM 459 OD1 ASP A 33 -12.854 7.137 15.138 1.00 0.00 O ATOM 460 OD2 ASP A 33 -11.468 6.579 13.485 1.00 0.00 O ATOM 0 H ASP A 33 -10.876 11.151 14.003 1.00 0.00 H new ATOM 0 HA ASP A 33 -11.865 9.432 16.168 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -12.502 9.392 13.678 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.844 8.944 13.327 1.00 0.00 H new ATOM 465 N ASN A 34 -8.765 9.911 15.692 1.00 0.00 N ATOM 466 CA ASN A 34 -7.338 9.639 15.819 1.00 0.00 C ATOM 467 C ASN A 34 -6.842 8.611 14.795 1.00 0.00 C ATOM 468 O ASN A 34 -7.381 7.513 14.640 1.00 0.00 O ATOM 469 CB ASN A 34 -6.983 9.271 17.274 1.00 0.00 C ATOM 470 CG ASN A 34 -5.492 9.390 17.553 1.00 0.00 C ATOM 471 OD1 ASN A 34 -4.745 9.968 16.782 1.00 0.00 O ATOM 472 ND2 ASN A 34 -5.020 8.819 18.645 1.00 0.00 N ATOM 0 H ASN A 34 -8.927 10.887 15.443 1.00 0.00 H new ATOM 0 HA ASN A 34 -6.799 10.556 15.580 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.531 9.922 17.955 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -7.308 8.251 17.478 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -4.022 8.859 18.851 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -5.653 8.338 19.284 1.00 0.00 H new ATOM 479 N SER A 35 -5.779 8.946 14.063 1.00 0.00 N ATOM 480 CA SER A 35 -5.040 7.945 13.328 1.00 0.00 C ATOM 481 C SER A 35 -3.567 8.280 13.242 1.00 0.00 C ATOM 482 O SER A 35 -2.763 7.513 13.727 1.00 0.00 O ATOM 483 CB SER A 35 -5.675 7.769 11.961 1.00 0.00 C ATOM 484 OG SER A 35 -6.846 6.988 12.077 1.00 0.00 O ATOM 0 H SER A 35 -5.421 9.896 13.970 1.00 0.00 H new ATOM 0 HA SER A 35 -5.092 6.996 13.862 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.916 8.742 11.533 1.00 0.00 H new ATOM 0 HB3 SER A 35 -4.971 7.288 11.282 1.00 0.00 H new ATOM 0 HG SER A 35 -7.072 6.876 13.024 1.00 0.00 H new ATOM 490 N ASP A 36 -3.220 9.481 12.800 1.00 0.00 N ATOM 491 CA ASP A 36 -1.964 10.168 13.055 1.00 0.00 C ATOM 492 C ASP A 36 -1.343 9.745 14.395 1.00 0.00 C ATOM 493 O ASP A 36 -0.368 8.995 14.583 1.00 0.00 O ATOM 494 CB ASP A 36 -2.246 11.706 12.965 1.00 0.00 C ATOM 495 CG ASP A 36 -3.615 12.258 13.522 1.00 0.00 C ATOM 496 OD1 ASP A 36 -4.637 11.513 13.488 1.00 0.00 O ATOM 497 OD2 ASP A 36 -3.713 13.412 13.989 1.00 0.00 O ATOM 0 H ASP A 36 -3.848 10.035 12.218 1.00 0.00 H new ATOM 0 HA ASP A 36 -1.218 9.895 12.309 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -1.443 12.221 13.492 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -2.175 11.994 11.916 1.00 0.00 H new ATOM 502 N GLU A 37 -2.021 10.172 15.447 1.00 0.00 N ATOM 503 CA GLU A 37 -1.550 10.004 16.805 1.00 0.00 C ATOM 504 C GLU A 37 -2.088 8.724 17.451 1.00 0.00 C ATOM 505 O GLU A 37 -2.132 8.614 18.676 1.00 0.00 O ATOM 506 CB GLU A 37 -1.748 11.296 17.601 1.00 0.00 C ATOM 507 CG GLU A 37 -1.675 12.550 16.722 1.00 0.00 C ATOM 508 CD GLU A 37 -0.311 12.881 16.098 1.00 0.00 C ATOM 509 OE1 GLU A 37 0.725 12.293 16.508 1.00 0.00 O ATOM 510 OE2 GLU A 37 -0.253 13.798 15.242 1.00 0.00 O ATOM 0 H GLU A 37 -2.920 10.648 15.379 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.473 9.838 16.800 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.715 11.264 18.102 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -0.988 11.358 18.380 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -2.400 12.442 15.915 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -1.990 13.404 17.322 1.00 0.00 H new ATOM 517 N ALA A 38 -2.480 7.723 16.649 1.00 0.00 N ATOM 518 CA ALA A 38 -2.456 6.331 17.051 1.00 0.00 C ATOM 519 C ALA A 38 -1.218 5.709 16.364 1.00 0.00 C ATOM 520 O ALA A 38 -1.249 5.739 15.133 1.00 0.00 O ATOM 521 CB ALA A 38 -3.760 5.708 16.541 1.00 0.00 C ATOM 0 H ALA A 38 -2.823 7.870 15.700 1.00 0.00 H new ATOM 0 HA ALA A 38 -2.388 6.176 18.128 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -3.793 4.654 16.818 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -4.609 6.227 16.985 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.807 5.799 15.456 1.00 0.00 H new ATOM 527 N PRO A 39 -0.220 5.164 17.098 1.00 0.00 N ATOM 528 CA PRO A 39 1.107 4.747 16.603 1.00 0.00 C ATOM 529 C PRO A 39 1.104 3.570 15.606 1.00 0.00 C ATOM 530 O PRO A 39 2.124 2.924 15.383 1.00 0.00 O ATOM 531 CB PRO A 39 1.936 4.447 17.864 1.00 0.00 C ATOM 532 CG PRO A 39 0.888 4.060 18.900 1.00 0.00 C ATOM 533 CD PRO A 39 -0.283 4.968 18.541 1.00 0.00 C ATOM 0 HA PRO A 39 1.536 5.548 16.000 1.00 0.00 H new ATOM 0 HB2 PRO A 39 2.648 3.639 17.693 1.00 0.00 H new ATOM 0 HB3 PRO A 39 2.511 5.317 18.182 1.00 0.00 H new ATOM 0 HG2 PRO A 39 0.620 3.006 18.831 1.00 0.00 H new ATOM 0 HG3 PRO A 39 1.239 4.234 19.917 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -1.231 4.514 18.831 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -0.212 5.920 19.066 1.00 0.00 H new ATOM 541 N ALA A 40 -0.044 3.308 14.982 1.00 0.00 N ATOM 542 CA ALA A 40 -0.152 2.606 13.707 1.00 0.00 C ATOM 543 C ALA A 40 0.238 3.541 12.547 1.00 0.00 C ATOM 544 O ALA A 40 0.625 3.063 11.482 1.00 0.00 O ATOM 545 CB ALA A 40 -1.593 2.109 13.548 1.00 0.00 C ATOM 0 H ALA A 40 -0.949 3.587 15.362 1.00 0.00 H new ATOM 0 HA ALA A 40 0.530 1.756 13.688 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -1.693 1.581 12.600 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.837 1.433 14.367 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.275 2.959 13.564 1.00 0.00 H new ATOM 551 N LEU A 41 0.177 4.863 12.777 1.00 0.00 N ATOM 552 CA LEU A 41 0.651 5.897 11.865 1.00 0.00 C ATOM 553 C LEU A 41 1.914 6.509 12.443 1.00 0.00 C ATOM 554 O LEU A 41 2.995 6.108 12.014 1.00 0.00 O ATOM 555 CB LEU A 41 -0.444 6.932 11.557 1.00 0.00 C ATOM 556 CG LEU A 41 -0.115 7.741 10.287 1.00 0.00 C ATOM 557 CD1 LEU A 41 -1.362 8.376 9.676 1.00 0.00 C ATOM 558 CD2 LEU A 41 0.934 8.829 10.509 1.00 0.00 C ATOM 0 H LEU A 41 -0.219 5.246 13.635 1.00 0.00 H new ATOM 0 HA LEU A 41 0.897 5.457 10.899 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.400 6.425 11.429 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.554 7.610 12.403 1.00 0.00 H new ATOM 0 HG LEU A 41 0.302 7.008 9.596 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.085 8.937 8.783 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.074 7.595 9.408 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -1.819 9.050 10.400 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.115 9.357 9.573 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.574 9.533 11.259 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.863 8.374 10.854 1.00 0.00 H new ATOM 570 N CYS A 42 1.809 7.452 13.396 1.00 0.00 N ATOM 571 CA CYS A 42 3.021 8.045 13.965 1.00 0.00 C ATOM 572 C CYS A 42 3.024 8.278 15.484 1.00 0.00 C ATOM 573 O CYS A 42 3.910 7.749 16.148 1.00 0.00 O ATOM 574 CB CYS A 42 3.311 9.330 13.207 1.00 0.00 C ATOM 575 SG CYS A 42 5.018 9.861 13.326 1.00 0.00 S ATOM 0 H CYS A 42 0.930 7.806 13.774 1.00 0.00 H new ATOM 0 HA CYS A 42 3.813 7.307 13.839 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.055 9.189 12.157 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.665 10.121 13.589 1.00 0.00 H new ATOM 580 N HIS A 43 2.084 9.069 16.031 1.00 0.00 N ATOM 581 CA HIS A 43 2.065 9.540 17.427 1.00 0.00 C ATOM 582 C HIS A 43 3.335 10.301 17.860 1.00 0.00 C ATOM 583 O HIS A 43 4.278 9.710 18.388 1.00 0.00 O ATOM 584 CB HIS A 43 1.681 8.366 18.353 1.00 0.00 C ATOM 585 CG HIS A 43 1.586 8.718 19.819 1.00 0.00 C ATOM 586 ND1 HIS A 43 2.623 9.199 20.583 1.00 0.00 N ATOM 587 CD2 HIS A 43 0.508 8.554 20.646 1.00 0.00 C ATOM 588 CE1 HIS A 43 2.174 9.351 21.840 1.00 0.00 C ATOM 589 NE2 HIS A 43 0.894 8.957 21.927 1.00 0.00 N ATOM 0 H HIS A 43 1.287 9.410 15.493 1.00 0.00 H new ATOM 0 HA HIS A 43 1.296 10.308 17.515 1.00 0.00 H new ATOM 0 HB2 HIS A 43 0.721 7.964 18.028 1.00 0.00 H new ATOM 0 HB3 HIS A 43 2.417 7.571 18.232 1.00 0.00 H new ATOM 0 HD1 HIS A 43 3.566 9.404 20.254 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -0.464 8.181 20.360 1.00 0.00 H new ATOM 0 HE1 HIS A 43 2.759 9.735 22.662 1.00 0.00 H new