USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 328 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 12 ASN : amide:sc= -4.96! C(o=-5!,f=-14!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -0.657 X(o=-0.66,f=-0.96) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS :FLIP no HE2:sc= 0.0466 F(o=-0.77,f=0.047) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -119:sc= 0.548 (180deg=-0.398) USER MOD Single : A 29 HIS : no HD1:sc= -5.76! C(o=-5.8!,f=-6.9!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot -79:sc= 1.2 USER MOD Single : A 43 SER OG : rot 179:sc= 0 USER MOD Single : A 45 SER OG : rot -179:sc= -2.86! USER MOD Single : A 49 CYS SG : rot 47:sc= 0.6 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ -129:sc= -2.12 (180deg=-3.94!) USER MOD ----------------------------------------------------------------- ATOM 115 N TRP A 11 2.309 -7.754 -5.031 1.00 0.00 N ATOM 116 CA TRP A 11 2.693 -9.051 -5.562 1.00 0.00 C ATOM 117 C TRP A 11 2.288 -9.097 -7.037 1.00 0.00 C ATOM 118 O TRP A 11 1.441 -8.321 -7.476 1.00 0.00 O ATOM 119 CB TRP A 11 2.078 -10.184 -4.738 1.00 0.00 C ATOM 120 CG TRP A 11 2.652 -10.308 -3.325 1.00 0.00 C ATOM 121 CD1 TRP A 11 3.112 -9.331 -2.533 1.00 0.00 C ATOM 122 CD2 TRP A 11 2.809 -11.525 -2.565 1.00 0.00 C ATOM 123 NE1 TRP A 11 3.552 -9.826 -1.322 1.00 0.00 N ATOM 124 CE2 TRP A 11 3.362 -11.203 -1.342 1.00 0.00 C ATOM 125 CE3 TRP A 11 2.494 -12.854 -2.899 1.00 0.00 C ATOM 126 CZ2 TRP A 11 3.648 -12.154 -0.356 1.00 0.00 C ATOM 127 CZ3 TRP A 11 2.786 -13.793 -1.902 1.00 0.00 C ATOM 128 CH2 TRP A 11 3.343 -13.484 -0.667 1.00 0.00 C ATOM 0 HA TRP A 11 3.772 -9.192 -5.493 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.002 -10.027 -4.669 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.230 -11.126 -5.265 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.136 -8.287 -2.807 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.944 -9.282 -0.554 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.061 -13.129 -3.849 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.081 -11.877 0.594 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.563 -14.830 -2.107 1.00 0.00 H new ATOM 0 HH2 TRP A 11 3.540 -14.267 0.050 1.00 0.00 H new ATOM 139 N ASN A 12 2.914 -10.013 -7.761 1.00 0.00 N ATOM 140 CA ASN A 12 2.629 -10.170 -9.177 1.00 0.00 C ATOM 141 C ASN A 12 1.913 -11.503 -9.404 1.00 0.00 C ATOM 142 O ASN A 12 2.046 -12.428 -8.604 1.00 0.00 O ATOM 143 CB ASN A 12 3.919 -10.181 -10.000 1.00 0.00 C ATOM 144 CG ASN A 12 4.804 -11.369 -9.618 1.00 0.00 C ATOM 145 OD1 ASN A 12 4.443 -12.212 -8.813 1.00 0.00 O ATOM 146 ND2 ASN A 12 5.980 -11.390 -10.238 1.00 0.00 N ATOM 0 H ASN A 12 3.617 -10.654 -7.394 1.00 0.00 H new ATOM 0 HA ASN A 12 2.007 -9.332 -9.491 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.677 -10.230 -11.062 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.464 -9.251 -9.840 1.00 0.00 H new ATOM 0 HD21 ASN A 12 6.642 -12.143 -10.051 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.220 -10.653 -10.901 1.00 0.00 H new ATOM 153 N GLU A 13 1.169 -11.559 -10.499 1.00 0.00 N ATOM 154 CA GLU A 13 0.431 -12.763 -10.842 1.00 0.00 C ATOM 155 C GLU A 13 1.297 -14.002 -10.602 1.00 0.00 C ATOM 156 O GLU A 13 0.776 -15.085 -10.339 1.00 0.00 O ATOM 157 CB GLU A 13 -0.062 -12.711 -12.289 1.00 0.00 C ATOM 158 CG GLU A 13 -1.452 -13.337 -12.418 1.00 0.00 C ATOM 159 CD GLU A 13 -2.287 -12.605 -13.470 1.00 0.00 C ATOM 160 OE1 GLU A 13 -2.239 -11.356 -13.465 1.00 0.00 O ATOM 161 OE2 GLU A 13 -2.956 -13.311 -14.255 1.00 0.00 O ATOM 0 H GLU A 13 1.061 -10.790 -11.160 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.445 -12.825 -10.197 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.092 -11.676 -12.629 1.00 0.00 H new ATOM 0 HB3 GLU A 13 0.640 -13.239 -12.935 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.358 -14.388 -12.690 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.961 -13.302 -11.455 1.00 0.00 H new ATOM 168 N LYS A 14 2.602 -13.801 -10.700 1.00 0.00 N ATOM 169 CA LYS A 14 3.545 -14.888 -10.497 1.00 0.00 C ATOM 170 C LYS A 14 3.417 -15.407 -9.063 1.00 0.00 C ATOM 171 O LYS A 14 3.341 -16.614 -8.840 1.00 0.00 O ATOM 172 CB LYS A 14 4.962 -14.445 -10.866 1.00 0.00 C ATOM 173 CG LYS A 14 5.404 -15.072 -12.190 1.00 0.00 C ATOM 174 CD LYS A 14 6.930 -15.098 -12.301 1.00 0.00 C ATOM 175 CE LYS A 14 7.373 -15.092 -13.766 1.00 0.00 C ATOM 176 NZ LYS A 14 8.781 -15.534 -13.883 1.00 0.00 N ATOM 0 H LYS A 14 3.030 -12.901 -10.917 1.00 0.00 H new ATOM 0 HA LYS A 14 3.314 -15.721 -11.161 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.999 -13.358 -10.944 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.654 -14.732 -10.074 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.013 -16.087 -12.265 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.985 -14.507 -13.022 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.350 -14.234 -11.787 1.00 0.00 H new ATOM 0 HD3 LYS A 14 7.319 -15.986 -11.803 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.729 -15.750 -14.350 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.264 -14.090 -14.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.066 -15.524 -14.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.393 -14.890 -13.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.875 -16.499 -13.506 1.00 0.00 H new ATOM 190 N GLU A 15 3.397 -14.468 -8.128 1.00 0.00 N ATOM 191 CA GLU A 15 3.279 -14.815 -6.722 1.00 0.00 C ATOM 192 C GLU A 15 1.843 -15.229 -6.395 1.00 0.00 C ATOM 193 O GLU A 15 1.609 -16.324 -5.886 1.00 0.00 O ATOM 194 CB GLU A 15 3.732 -13.656 -5.831 1.00 0.00 C ATOM 195 CG GLU A 15 5.186 -13.278 -6.120 1.00 0.00 C ATOM 196 CD GLU A 15 5.928 -14.432 -6.798 1.00 0.00 C ATOM 197 OE1 GLU A 15 6.091 -15.474 -6.127 1.00 0.00 O ATOM 198 OE2 GLU A 15 6.316 -14.245 -7.972 1.00 0.00 O ATOM 0 H GLU A 15 3.461 -13.468 -8.317 1.00 0.00 H new ATOM 0 HA GLU A 15 3.935 -15.662 -6.521 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.088 -12.792 -5.997 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.627 -13.936 -4.783 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.216 -12.396 -6.760 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.689 -13.014 -5.190 1.00 0.00 H new ATOM 205 N LEU A 16 0.918 -14.332 -6.702 1.00 0.00 N ATOM 206 CA LEU A 16 -0.489 -14.590 -6.448 1.00 0.00 C ATOM 207 C LEU A 16 -0.804 -16.048 -6.785 1.00 0.00 C ATOM 208 O LEU A 16 -1.108 -16.843 -5.896 1.00 0.00 O ATOM 209 CB LEU A 16 -1.363 -13.582 -7.198 1.00 0.00 C ATOM 210 CG LEU A 16 -1.457 -12.186 -6.581 1.00 0.00 C ATOM 211 CD1 LEU A 16 -2.111 -12.241 -5.198 1.00 0.00 C ATOM 212 CD2 LEU A 16 -0.085 -11.510 -6.540 1.00 0.00 C ATOM 0 H LEU A 16 1.116 -13.425 -7.125 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.717 -14.450 -5.391 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.979 -13.484 -8.214 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.370 -13.992 -7.276 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.098 -11.574 -7.216 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.166 -11.235 -4.781 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.117 -12.652 -5.287 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.517 -12.875 -4.540 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.181 -10.519 -6.097 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.599 -12.111 -5.941 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.306 -11.418 -7.553 1.00 0.00 H new ATOM 224 N GLN A 17 -0.722 -16.357 -8.071 1.00 0.00 N ATOM 225 CA GLN A 17 -0.995 -17.706 -8.536 1.00 0.00 C ATOM 226 C GLN A 17 -0.285 -18.728 -7.646 1.00 0.00 C ATOM 227 O GLN A 17 -0.854 -19.765 -7.311 1.00 0.00 O ATOM 228 CB GLN A 17 -0.584 -17.874 -10.000 1.00 0.00 C ATOM 229 CG GLN A 17 0.935 -18.000 -10.133 1.00 0.00 C ATOM 230 CD GLN A 17 1.343 -18.212 -11.592 1.00 0.00 C ATOM 231 OE1 GLN A 17 0.537 -18.544 -12.447 1.00 0.00 O ATOM 232 NE2 GLN A 17 2.635 -18.004 -11.829 1.00 0.00 N ATOM 0 H GLN A 17 -0.470 -15.696 -8.806 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.069 -17.882 -8.472 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -1.064 -18.760 -10.417 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -0.934 -17.020 -10.580 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.413 -17.101 -9.745 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.288 -18.835 -9.528 1.00 0.00 H new ATOM 0 HE21 GLN A 17 3.255 -17.728 -11.068 1.00 0.00 H new ATOM 0 HE22 GLN A 17 3.006 -18.121 -12.772 1.00 0.00 H new ATOM 241 N LYS A 18 0.948 -18.399 -7.290 1.00 0.00 N ATOM 242 CA LYS A 18 1.742 -19.276 -6.445 1.00 0.00 C ATOM 243 C LYS A 18 1.087 -19.379 -5.067 1.00 0.00 C ATOM 244 O LYS A 18 0.880 -20.478 -4.555 1.00 0.00 O ATOM 245 CB LYS A 18 3.197 -18.804 -6.401 1.00 0.00 C ATOM 246 CG LYS A 18 3.978 -19.320 -7.611 1.00 0.00 C ATOM 247 CD LYS A 18 5.486 -19.215 -7.376 1.00 0.00 C ATOM 248 CE LYS A 18 6.126 -18.232 -8.358 1.00 0.00 C ATOM 249 NZ LYS A 18 6.737 -18.957 -9.494 1.00 0.00 N ATOM 0 H LYS A 18 1.417 -17.538 -7.571 1.00 0.00 H new ATOM 0 HA LYS A 18 1.770 -20.283 -6.861 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.229 -17.715 -6.381 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.669 -19.154 -5.483 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.708 -20.358 -7.807 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.704 -18.747 -8.497 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.677 -18.889 -6.353 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.945 -20.197 -7.488 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.373 -17.535 -8.726 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.885 -17.640 -7.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.167 -18.275 -10.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.470 -19.604 -9.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.005 -19.502 -9.992 1.00 0.00 H new ATOM 263 N LEU A 19 0.778 -18.219 -4.505 1.00 0.00 N ATOM 264 CA LEU A 19 0.151 -18.166 -3.195 1.00 0.00 C ATOM 265 C LEU A 19 -1.150 -18.971 -3.224 1.00 0.00 C ATOM 266 O LEU A 19 -1.338 -19.881 -2.419 1.00 0.00 O ATOM 267 CB LEU A 19 -0.035 -16.714 -2.749 1.00 0.00 C ATOM 268 CG LEU A 19 -0.924 -16.497 -1.523 1.00 0.00 C ATOM 269 CD1 LEU A 19 -0.309 -17.141 -0.279 1.00 0.00 C ATOM 270 CD2 LEU A 19 -1.216 -15.010 -1.314 1.00 0.00 C ATOM 0 H LEU A 19 0.950 -17.309 -4.933 1.00 0.00 H new ATOM 0 HA LEU A 19 0.795 -18.626 -2.446 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.947 -16.290 -2.540 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.455 -16.150 -3.582 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.879 -16.991 -1.702 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.961 -16.972 0.578 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.195 -18.213 -0.443 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.668 -16.698 -0.085 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.850 -14.884 -0.436 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.279 -14.473 -1.166 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.727 -14.613 -2.191 1.00 0.00 H new ATOM 282 N HIS A 20 -2.013 -18.607 -4.161 1.00 0.00 N ATOM 283 CA HIS A 20 -3.290 -19.285 -4.306 1.00 0.00 C ATOM 284 C HIS A 20 -3.054 -20.760 -4.633 1.00 0.00 C ATOM 285 O HIS A 20 -3.512 -21.642 -3.907 1.00 0.00 O ATOM 286 CB HIS A 20 -4.165 -18.580 -5.344 1.00 0.00 C ATOM 287 CG HIS A 20 -4.527 -17.160 -4.980 1.00 0.00 C ATOM 288 ND1 HIS A 20 -3.744 -16.110 -4.599 1.00 0.00 N flip ATOM 289 CD2 HIS A 20 -5.830 -16.693 -4.986 1.00 0.00 C flip ATOM 290 CE1 HIS A 20 -4.526 -15.059 -4.385 1.00 0.00 C flip ATOM 291 NE2 HIS A 20 -5.820 -15.419 -4.624 1.00 0.00 N flip ATOM 0 H HIS A 20 -1.853 -17.851 -4.827 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.838 -19.241 -3.365 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.644 -18.577 -6.301 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -5.081 -19.154 -5.481 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.729 -16.129 -4.496 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -6.706 -17.270 -5.242 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -4.193 -14.080 -4.073 1.00 0.00 H new ATOM 299 N CYS A 21 -2.340 -20.984 -5.726 1.00 0.00 N ATOM 300 CA CYS A 21 -2.038 -22.338 -6.158 1.00 0.00 C ATOM 301 C CYS A 21 -1.605 -23.148 -4.934 1.00 0.00 C ATOM 302 O CYS A 21 -2.338 -24.021 -4.472 1.00 0.00 O ATOM 303 CB CYS A 21 -0.976 -22.357 -7.260 1.00 0.00 C ATOM 304 SG CYS A 21 -0.648 -24.079 -7.783 1.00 0.00 S ATOM 0 H CYS A 21 -1.962 -20.251 -6.326 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.929 -22.790 -6.595 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.314 -21.767 -8.112 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.057 -21.897 -6.898 1.00 0.00 H new ATOM 0 HG CYS A 21 0.253 -24.084 -8.720 1.00 0.00 H new ATOM 310 N ALA A 22 -0.416 -22.829 -4.444 1.00 0.00 N ATOM 311 CA ALA A 22 0.123 -23.515 -3.283 1.00 0.00 C ATOM 312 C ALA A 22 -0.975 -23.663 -2.227 1.00 0.00 C ATOM 313 O ALA A 22 -1.269 -24.772 -1.784 1.00 0.00 O ATOM 314 CB ALA A 22 1.339 -22.750 -2.756 1.00 0.00 C ATOM 0 H ALA A 22 0.189 -22.104 -4.830 1.00 0.00 H new ATOM 0 HA ALA A 22 0.459 -24.516 -3.552 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.743 -23.265 -1.885 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.101 -22.699 -3.533 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.040 -21.741 -2.474 1.00 0.00 H new ATOM 320 N PHE A 23 -1.551 -22.529 -1.856 1.00 0.00 N ATOM 321 CA PHE A 23 -2.610 -22.519 -0.861 1.00 0.00 C ATOM 322 C PHE A 23 -3.694 -23.543 -1.204 1.00 0.00 C ATOM 323 O PHE A 23 -4.327 -24.105 -0.311 1.00 0.00 O ATOM 324 CB PHE A 23 -3.225 -21.118 -0.878 1.00 0.00 C ATOM 325 CG PHE A 23 -4.625 -21.046 -0.265 1.00 0.00 C ATOM 326 CD1 PHE A 23 -5.713 -21.374 -1.012 1.00 0.00 C ATOM 327 CD2 PHE A 23 -4.782 -20.654 1.028 1.00 0.00 C ATOM 328 CE1 PHE A 23 -7.012 -21.307 -0.443 1.00 0.00 C ATOM 329 CE2 PHE A 23 -6.081 -20.587 1.597 1.00 0.00 C ATOM 330 CZ PHE A 23 -7.169 -20.915 0.849 1.00 0.00 C ATOM 0 H PHE A 23 -1.305 -21.611 -2.226 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.204 -22.774 0.118 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.567 -20.437 -0.338 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.272 -20.765 -1.908 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.589 -21.686 -2.039 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.918 -20.394 1.622 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.876 -21.568 -1.037 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.205 -20.276 2.624 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.157 -20.864 1.282 1.00 0.00 H new ATOM 340 N ALA A 24 -3.875 -23.755 -2.499 1.00 0.00 N ATOM 341 CA ALA A 24 -4.872 -24.702 -2.970 1.00 0.00 C ATOM 342 C ALA A 24 -4.272 -26.110 -2.968 1.00 0.00 C ATOM 343 O ALA A 24 -4.819 -27.020 -2.346 1.00 0.00 O ATOM 344 CB ALA A 24 -5.362 -24.279 -4.356 1.00 0.00 C ATOM 0 H ALA A 24 -3.348 -23.288 -3.237 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.737 -24.711 -2.307 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.110 -24.989 -4.710 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.805 -23.285 -4.298 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.521 -24.262 -5.050 1.00 0.00 H new ATOM 350 N SER A 25 -3.157 -26.245 -3.671 1.00 0.00 N ATOM 351 CA SER A 25 -2.478 -27.526 -3.758 1.00 0.00 C ATOM 352 C SER A 25 -2.215 -28.075 -2.354 1.00 0.00 C ATOM 353 O SER A 25 -2.599 -29.201 -2.041 1.00 0.00 O ATOM 354 CB SER A 25 -1.166 -27.403 -4.534 1.00 0.00 C ATOM 355 OG SER A 25 -1.328 -27.731 -5.911 1.00 0.00 O ATOM 0 H SER A 25 -2.707 -25.488 -4.186 1.00 0.00 H new ATOM 0 HA SER A 25 -3.124 -28.219 -4.298 1.00 0.00 H new ATOM 0 HB2 SER A 25 -0.787 -26.385 -4.446 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.419 -28.061 -4.090 1.00 0.00 H new ATOM 0 HG SER A 25 -0.468 -27.639 -6.373 1.00 0.00 H new ATOM 361 N LEU A 26 -1.561 -27.254 -1.545 1.00 0.00 N ATOM 362 CA LEU A 26 -1.242 -27.643 -0.182 1.00 0.00 C ATOM 363 C LEU A 26 -2.478 -27.458 0.699 1.00 0.00 C ATOM 364 O LEU A 26 -3.278 -26.553 0.471 1.00 0.00 O ATOM 365 CB LEU A 26 -0.011 -26.883 0.317 1.00 0.00 C ATOM 366 CG LEU A 26 1.326 -27.287 -0.307 1.00 0.00 C ATOM 367 CD1 LEU A 26 2.303 -26.110 -0.319 1.00 0.00 C ATOM 368 CD2 LEU A 26 1.912 -28.512 0.397 1.00 0.00 C ATOM 0 H LEU A 26 -1.243 -26.321 -1.808 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.975 -28.699 -0.139 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.167 -25.820 0.136 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.060 -27.015 1.397 1.00 0.00 H new ATOM 0 HG LEU A 26 1.148 -27.568 -1.345 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.245 -26.424 -0.768 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.879 -25.291 -0.901 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.481 -25.775 0.703 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.862 -28.778 -0.066 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.073 -28.284 1.451 1.00 0.00 H new ATOM 0 HD23 LEU A 26 1.219 -29.349 0.309 1.00 0.00 H new ATOM 380 N PRO A 27 -2.599 -28.355 1.715 1.00 0.00 N ATOM 381 CA PRO A 27 -3.725 -28.299 2.632 1.00 0.00 C ATOM 382 C PRO A 27 -3.568 -27.145 3.624 1.00 0.00 C ATOM 383 O PRO A 27 -2.451 -26.729 3.926 1.00 0.00 O ATOM 384 CB PRO A 27 -3.751 -29.662 3.306 1.00 0.00 C ATOM 385 CG PRO A 27 -2.371 -30.261 3.087 1.00 0.00 C ATOM 386 CD PRO A 27 -1.671 -29.441 2.016 1.00 0.00 C ATOM 0 HA PRO A 27 -4.670 -28.101 2.126 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -3.972 -29.568 4.369 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -4.525 -30.296 2.875 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -1.798 -30.247 4.014 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -2.452 -31.303 2.778 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.715 -29.058 2.373 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.463 -30.041 1.130 1.00 0.00 H new ATOM 394 N LYS A 28 -4.704 -26.660 4.103 1.00 0.00 N ATOM 395 CA LYS A 28 -4.707 -25.562 5.054 1.00 0.00 C ATOM 396 C LYS A 28 -4.723 -26.125 6.477 1.00 0.00 C ATOM 397 O LYS A 28 -4.493 -25.395 7.440 1.00 0.00 O ATOM 398 CB LYS A 28 -5.861 -24.601 4.760 1.00 0.00 C ATOM 399 CG LYS A 28 -5.693 -23.946 3.387 1.00 0.00 C ATOM 400 CD LYS A 28 -6.031 -24.931 2.265 1.00 0.00 C ATOM 401 CE LYS A 28 -6.837 -24.246 1.160 1.00 0.00 C ATOM 402 NZ LYS A 28 -8.181 -23.874 1.653 1.00 0.00 N ATOM 0 H LYS A 28 -5.629 -27.008 3.850 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.797 -24.970 4.955 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.807 -25.141 4.796 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.904 -23.832 5.531 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.340 -23.072 3.315 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.668 -23.594 3.271 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.112 -25.342 1.848 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.600 -25.768 2.670 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -6.310 -23.356 0.816 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -6.929 -24.913 0.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.905 -24.366 1.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.272 -24.148 2.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.312 -22.846 1.562 1.00 0.00 H new ATOM 416 N HIS A 29 -4.996 -27.418 6.564 1.00 0.00 N ATOM 417 CA HIS A 29 -5.045 -28.088 7.853 1.00 0.00 C ATOM 418 C HIS A 29 -3.622 -28.337 8.355 1.00 0.00 C ATOM 419 O HIS A 29 -3.423 -28.689 9.517 1.00 0.00 O ATOM 420 CB HIS A 29 -5.877 -29.369 7.768 1.00 0.00 C ATOM 421 CG HIS A 29 -5.501 -30.271 6.617 1.00 0.00 C ATOM 422 ND1 HIS A 29 -4.310 -30.975 6.576 1.00 0.00 N ATOM 423 CD2 HIS A 29 -6.170 -30.577 5.469 1.00 0.00 C ATOM 424 CE1 HIS A 29 -4.274 -31.670 5.448 1.00 0.00 C ATOM 425 NE2 HIS A 29 -5.427 -31.421 4.763 1.00 0.00 N ATOM 0 H HIS A 29 -5.186 -28.020 5.763 1.00 0.00 H new ATOM 0 HA HIS A 29 -5.544 -27.448 8.581 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -5.769 -29.923 8.701 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -6.930 -29.101 7.677 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -7.140 -30.197 5.183 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -3.473 -32.319 5.128 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -5.677 -31.818 3.857 1.00 0.00 H new ATOM 433 N LYS A 30 -2.669 -28.146 7.456 1.00 0.00 N ATOM 434 CA LYS A 30 -1.270 -28.346 7.793 1.00 0.00 C ATOM 435 C LYS A 30 -0.832 -27.272 8.791 1.00 0.00 C ATOM 436 O LYS A 30 -1.462 -26.220 8.893 1.00 0.00 O ATOM 437 CB LYS A 30 -0.414 -28.393 6.526 1.00 0.00 C ATOM 438 CG LYS A 30 0.085 -29.814 6.254 1.00 0.00 C ATOM 439 CD LYS A 30 1.429 -29.793 5.524 1.00 0.00 C ATOM 440 CE LYS A 30 2.005 -31.204 5.394 1.00 0.00 C ATOM 441 NZ LYS A 30 3.190 -31.363 6.266 1.00 0.00 N ATOM 0 H LYS A 30 -2.838 -27.854 6.493 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.130 -29.311 8.280 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.997 -28.039 5.676 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.436 -27.719 6.632 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.187 -30.354 7.195 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.650 -30.353 5.655 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.302 -29.356 4.534 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.131 -29.158 6.065 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.247 -31.939 5.664 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.281 -31.396 4.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.568 -32.327 6.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.919 -30.674 5.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.917 -31.200 7.256 1.00 0.00 H new ATOM 455 N PRO A 31 0.273 -27.582 9.521 1.00 0.00 N ATOM 456 CA PRO A 31 0.802 -26.655 10.508 1.00 0.00 C ATOM 457 C PRO A 31 1.533 -25.493 9.832 1.00 0.00 C ATOM 458 O PRO A 31 1.053 -24.361 9.847 1.00 0.00 O ATOM 459 CB PRO A 31 1.712 -27.496 11.389 1.00 0.00 C ATOM 460 CG PRO A 31 2.022 -28.752 10.590 1.00 0.00 C ATOM 461 CD PRO A 31 1.044 -28.818 9.428 1.00 0.00 C ATOM 0 HA PRO A 31 0.020 -26.182 11.102 1.00 0.00 H new ATOM 0 HB2 PRO A 31 2.625 -26.955 11.636 1.00 0.00 H new ATOM 0 HB3 PRO A 31 1.223 -27.743 12.331 1.00 0.00 H new ATOM 0 HG2 PRO A 31 3.049 -28.728 10.224 1.00 0.00 H new ATOM 0 HG3 PRO A 31 1.928 -29.637 11.219 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.567 -28.888 8.474 1.00 0.00 H new ATOM 0 HD3 PRO A 31 0.399 -29.693 9.503 1.00 0.00 H new ATOM 469 N GLY A 32 2.681 -25.814 9.254 1.00 0.00 N ATOM 470 CA GLY A 32 3.483 -24.810 8.574 1.00 0.00 C ATOM 471 C GLY A 32 2.959 -24.558 7.159 1.00 0.00 C ATOM 472 O GLY A 32 3.726 -24.571 6.197 1.00 0.00 O ATOM 0 H GLY A 32 3.075 -26.755 9.242 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.467 -23.880 9.143 1.00 0.00 H new ATOM 0 HA3 GLY A 32 4.521 -25.138 8.528 1.00 0.00 H new ATOM 476 N PHE A 33 1.656 -24.333 7.076 1.00 0.00 N ATOM 477 CA PHE A 33 1.021 -24.078 5.794 1.00 0.00 C ATOM 478 C PHE A 33 1.726 -22.943 5.049 1.00 0.00 C ATOM 479 O PHE A 33 2.035 -23.071 3.865 1.00 0.00 O ATOM 480 CB PHE A 33 -0.422 -23.660 6.085 1.00 0.00 C ATOM 481 CG PHE A 33 -1.221 -23.272 4.840 1.00 0.00 C ATOM 482 CD1 PHE A 33 -1.372 -24.163 3.823 1.00 0.00 C ATOM 483 CD2 PHE A 33 -1.781 -22.036 4.749 1.00 0.00 C ATOM 484 CE1 PHE A 33 -2.113 -23.803 2.667 1.00 0.00 C ATOM 485 CE2 PHE A 33 -2.522 -21.675 3.592 1.00 0.00 C ATOM 486 CZ PHE A 33 -2.673 -22.567 2.576 1.00 0.00 C ATOM 0 H PHE A 33 1.023 -24.322 7.875 1.00 0.00 H new ATOM 0 HA PHE A 33 1.069 -24.971 5.171 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -0.932 -24.480 6.590 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.413 -22.817 6.776 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -0.928 -25.145 3.895 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.662 -21.329 5.557 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.232 -24.511 1.860 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -2.965 -20.693 3.519 1.00 0.00 H new ATOM 0 HZ PHE A 33 -3.238 -22.294 1.697 1.00 0.00 H new ATOM 496 N TRP A 34 1.962 -21.859 5.773 1.00 0.00 N ATOM 497 CA TRP A 34 2.626 -20.703 5.195 1.00 0.00 C ATOM 498 C TRP A 34 4.003 -21.148 4.699 1.00 0.00 C ATOM 499 O TRP A 34 4.397 -20.825 3.579 1.00 0.00 O ATOM 500 CB TRP A 34 2.696 -19.552 6.200 1.00 0.00 C ATOM 501 CG TRP A 34 1.347 -18.886 6.478 1.00 0.00 C ATOM 502 CD1 TRP A 34 0.759 -18.677 7.664 1.00 0.00 C ATOM 503 CD2 TRP A 34 0.436 -18.346 5.498 1.00 0.00 C ATOM 504 NE1 TRP A 34 -0.460 -18.046 7.521 1.00 0.00 N ATOM 505 CE2 TRP A 34 -0.662 -17.838 6.161 1.00 0.00 C ATOM 506 CE3 TRP A 34 0.536 -18.289 4.097 1.00 0.00 C ATOM 507 CZ2 TRP A 34 -1.744 -17.236 5.506 1.00 0.00 C ATOM 508 CZ3 TRP A 34 -0.553 -17.685 3.456 1.00 0.00 C ATOM 509 CH2 TRP A 34 -1.665 -17.169 4.110 1.00 0.00 C ATOM 0 H TRP A 34 1.705 -21.757 6.755 1.00 0.00 H new ATOM 0 HA TRP A 34 2.059 -20.316 4.348 1.00 0.00 H new ATOM 0 HB2 TRP A 34 3.105 -19.927 7.138 1.00 0.00 H new ATOM 0 HB3 TRP A 34 3.391 -18.800 5.827 1.00 0.00 H new ATOM 0 HD1 TRP A 34 1.186 -18.966 8.613 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -1.095 -17.781 8.274 1.00 0.00 H new ATOM 0 HE3 TRP A 34 1.386 -18.680 3.557 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -2.592 -16.845 6.048 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -0.527 -17.616 2.379 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -2.466 -16.718 3.543 1.00 0.00 H new ATOM 520 N SER A 35 4.697 -21.882 5.556 1.00 0.00 N ATOM 521 CA SER A 35 6.022 -22.374 5.218 1.00 0.00 C ATOM 522 C SER A 35 5.964 -23.188 3.925 1.00 0.00 C ATOM 523 O SER A 35 6.895 -23.152 3.122 1.00 0.00 O ATOM 524 CB SER A 35 6.600 -23.221 6.353 1.00 0.00 C ATOM 525 OG SER A 35 6.335 -24.610 6.172 1.00 0.00 O ATOM 0 H SER A 35 4.367 -22.148 6.484 1.00 0.00 H new ATOM 0 HA SER A 35 6.678 -21.516 5.070 1.00 0.00 H new ATOM 0 HB2 SER A 35 7.677 -23.062 6.412 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.177 -22.892 7.302 1.00 0.00 H new ATOM 0 HG SER A 35 5.413 -24.805 6.442 1.00 0.00 H new ATOM 531 N GLU A 36 4.861 -23.904 3.762 1.00 0.00 N ATOM 532 CA GLU A 36 4.669 -24.726 2.580 1.00 0.00 C ATOM 533 C GLU A 36 4.407 -23.844 1.357 1.00 0.00 C ATOM 534 O GLU A 36 5.190 -23.844 0.408 1.00 0.00 O ATOM 535 CB GLU A 36 3.531 -25.728 2.787 1.00 0.00 C ATOM 536 CG GLU A 36 3.890 -26.749 3.868 1.00 0.00 C ATOM 537 CD GLU A 36 3.116 -28.054 3.668 1.00 0.00 C ATOM 538 OE1 GLU A 36 2.087 -28.001 2.961 1.00 0.00 O ATOM 539 OE2 GLU A 36 3.571 -29.075 4.228 1.00 0.00 O ATOM 0 H GLU A 36 4.091 -23.932 4.430 1.00 0.00 H new ATOM 0 HA GLU A 36 5.582 -25.295 2.405 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.622 -25.198 3.070 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.321 -26.244 1.850 1.00 0.00 H new ATOM 0 HG2 GLU A 36 4.961 -26.950 3.843 1.00 0.00 H new ATOM 0 HG3 GLU A 36 3.666 -26.336 4.852 1.00 0.00 H new ATOM 546 N VAL A 37 3.303 -23.114 1.419 1.00 0.00 N ATOM 547 CA VAL A 37 2.928 -22.230 0.329 1.00 0.00 C ATOM 548 C VAL A 37 4.100 -21.299 0.007 1.00 0.00 C ATOM 549 O VAL A 37 4.202 -20.787 -1.107 1.00 0.00 O ATOM 550 CB VAL A 37 1.646 -21.475 0.685 1.00 0.00 C ATOM 551 CG1 VAL A 37 0.613 -22.414 1.312 1.00 0.00 C ATOM 552 CG2 VAL A 37 1.944 -20.292 1.609 1.00 0.00 C ATOM 0 H VAL A 37 2.656 -23.117 2.208 1.00 0.00 H new ATOM 0 HA VAL A 37 2.712 -22.805 -0.572 1.00 0.00 H new ATOM 0 HB VAL A 37 1.223 -21.080 -0.239 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -0.289 -21.852 1.556 1.00 0.00 H new ATOM 0 HG12 VAL A 37 0.367 -23.207 0.606 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.024 -22.852 2.221 1.00 0.00 H new ATOM 0 HG21 VAL A 37 1.015 -19.773 1.846 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.402 -20.655 2.529 1.00 0.00 H new ATOM 0 HG23 VAL A 37 2.627 -19.604 1.111 1.00 0.00 H new ATOM 562 N ALA A 38 4.954 -21.109 1.002 1.00 0.00 N ATOM 563 CA ALA A 38 6.114 -20.250 0.839 1.00 0.00 C ATOM 564 C ALA A 38 7.162 -20.971 -0.011 1.00 0.00 C ATOM 565 O ALA A 38 7.999 -20.331 -0.645 1.00 0.00 O ATOM 566 CB ALA A 38 6.652 -19.852 2.214 1.00 0.00 C ATOM 0 H ALA A 38 4.866 -21.536 1.924 1.00 0.00 H new ATOM 0 HA ALA A 38 5.842 -19.332 0.318 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.522 -19.207 2.092 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.879 -19.317 2.766 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.938 -20.747 2.766 1.00 0.00 H new ATOM 572 N ALA A 39 7.080 -22.293 0.003 1.00 0.00 N ATOM 573 CA ALA A 39 8.011 -23.108 -0.759 1.00 0.00 C ATOM 574 C ALA A 39 7.891 -22.760 -2.244 1.00 0.00 C ATOM 575 O ALA A 39 8.877 -22.395 -2.882 1.00 0.00 O ATOM 576 CB ALA A 39 7.738 -24.588 -0.483 1.00 0.00 C ATOM 0 H ALA A 39 6.384 -22.820 0.530 1.00 0.00 H new ATOM 0 HA ALA A 39 9.038 -22.903 -0.455 1.00 0.00 H new ATOM 0 HB1 ALA A 39 8.436 -25.200 -1.055 1.00 0.00 H new ATOM 0 HB2 ALA A 39 7.866 -24.789 0.581 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.717 -24.831 -0.778 1.00 0.00 H new ATOM 582 N ALA A 40 6.673 -22.884 -2.751 1.00 0.00 N ATOM 583 CA ALA A 40 6.411 -22.587 -4.149 1.00 0.00 C ATOM 584 C ALA A 40 6.410 -21.070 -4.352 1.00 0.00 C ATOM 585 O ALA A 40 6.735 -20.585 -5.435 1.00 0.00 O ATOM 586 CB ALA A 40 5.088 -23.231 -4.569 1.00 0.00 C ATOM 0 H ALA A 40 5.857 -23.186 -2.219 1.00 0.00 H new ATOM 0 HA ALA A 40 7.193 -23.005 -4.783 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.892 -23.008 -5.618 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.150 -24.311 -4.433 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.279 -22.834 -3.956 1.00 0.00 H new ATOM 592 N VAL A 41 6.043 -20.364 -3.294 1.00 0.00 N ATOM 593 CA VAL A 41 5.996 -18.912 -3.342 1.00 0.00 C ATOM 594 C VAL A 41 7.359 -18.348 -2.936 1.00 0.00 C ATOM 595 O VAL A 41 7.504 -17.142 -2.746 1.00 0.00 O ATOM 596 CB VAL A 41 4.851 -18.396 -2.468 1.00 0.00 C ATOM 597 CG1 VAL A 41 4.860 -16.867 -2.400 1.00 0.00 C ATOM 598 CG2 VAL A 41 3.502 -18.915 -2.969 1.00 0.00 C ATOM 0 H VAL A 41 5.775 -20.770 -2.397 1.00 0.00 H new ATOM 0 HA VAL A 41 5.792 -18.570 -4.357 1.00 0.00 H new ATOM 0 HB VAL A 41 5.002 -18.777 -1.458 1.00 0.00 H new ATOM 0 HG11 VAL A 41 4.036 -16.526 -1.773 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.805 -16.527 -1.975 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.745 -16.457 -3.404 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.705 -18.533 -2.330 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.340 -18.577 -3.993 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.498 -20.005 -2.942 1.00 0.00 H new ATOM 608 N GLY A 42 8.324 -19.249 -2.815 1.00 0.00 N ATOM 609 CA GLY A 42 9.670 -18.856 -2.434 1.00 0.00 C ATOM 610 C GLY A 42 9.918 -17.378 -2.743 1.00 0.00 C ATOM 611 O GLY A 42 10.513 -16.664 -1.938 1.00 0.00 O ATOM 0 H GLY A 42 8.200 -20.249 -2.974 1.00 0.00 H new ATOM 0 HA2 GLY A 42 9.818 -19.039 -1.370 1.00 0.00 H new ATOM 0 HA3 GLY A 42 10.396 -19.469 -2.967 1.00 0.00 H new ATOM 615 N SER A 43 9.450 -16.964 -3.912 1.00 0.00 N ATOM 616 CA SER A 43 9.614 -15.585 -4.337 1.00 0.00 C ATOM 617 C SER A 43 9.418 -14.643 -3.147 1.00 0.00 C ATOM 618 O SER A 43 9.990 -13.555 -3.111 1.00 0.00 O ATOM 619 CB SER A 43 8.633 -15.234 -5.458 1.00 0.00 C ATOM 620 OG SER A 43 9.278 -14.575 -6.545 1.00 0.00 O ATOM 0 H SER A 43 8.957 -17.560 -4.577 1.00 0.00 H new ATOM 0 HA SER A 43 10.626 -15.465 -4.724 1.00 0.00 H new ATOM 0 HB2 SER A 43 8.154 -16.144 -5.819 1.00 0.00 H new ATOM 0 HB3 SER A 43 7.844 -14.594 -5.062 1.00 0.00 H new ATOM 0 HG SER A 43 8.622 -14.386 -7.249 1.00 0.00 H new ATOM 626 N ARG A 44 8.609 -15.097 -2.201 1.00 0.00 N ATOM 627 CA ARG A 44 8.331 -14.309 -1.012 1.00 0.00 C ATOM 628 C ARG A 44 8.465 -15.175 0.242 1.00 0.00 C ATOM 629 O ARG A 44 8.838 -16.344 0.157 1.00 0.00 O ATOM 630 CB ARG A 44 6.923 -13.712 -1.064 1.00 0.00 C ATOM 631 CG ARG A 44 6.682 -12.991 -2.391 1.00 0.00 C ATOM 632 CD ARG A 44 6.679 -11.473 -2.199 1.00 0.00 C ATOM 633 NE ARG A 44 6.299 -10.803 -3.462 1.00 0.00 N ATOM 634 CZ ARG A 44 6.575 -9.523 -3.747 1.00 0.00 C ATOM 635 NH1 ARG A 44 7.236 -8.768 -2.859 1.00 0.00 N ATOM 636 NH2 ARG A 44 6.192 -8.999 -4.919 1.00 0.00 N ATOM 0 H ARG A 44 8.137 -16.001 -2.234 1.00 0.00 H new ATOM 0 HA ARG A 44 9.057 -13.496 -0.975 1.00 0.00 H new ATOM 0 HB2 ARG A 44 6.184 -14.503 -0.936 1.00 0.00 H new ATOM 0 HB3 ARG A 44 6.789 -13.014 -0.237 1.00 0.00 H new ATOM 0 HG2 ARG A 44 7.457 -13.269 -3.106 1.00 0.00 H new ATOM 0 HG3 ARG A 44 5.729 -13.309 -2.814 1.00 0.00 H new ATOM 0 HD2 ARG A 44 5.980 -11.200 -1.408 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.666 -11.136 -1.882 1.00 0.00 H new ATOM 0 HE ARG A 44 5.795 -11.350 -4.160 1.00 0.00 H new ATOM 0 HH11 ARG A 44 7.528 -9.168 -1.967 1.00 0.00 H new ATOM 0 HH12 ARG A 44 7.447 -7.794 -3.075 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.690 -9.574 -5.595 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.402 -8.025 -5.135 1.00 0.00 H new ATOM 650 N SER A 45 8.153 -14.568 1.377 1.00 0.00 N ATOM 651 CA SER A 45 8.233 -15.269 2.648 1.00 0.00 C ATOM 652 C SER A 45 6.861 -15.834 3.022 1.00 0.00 C ATOM 653 O SER A 45 5.845 -15.429 2.459 1.00 0.00 O ATOM 654 CB SER A 45 8.747 -14.346 3.755 1.00 0.00 C ATOM 655 OG SER A 45 9.390 -13.188 3.229 1.00 0.00 O ATOM 0 H SER A 45 7.844 -13.598 1.444 1.00 0.00 H new ATOM 0 HA SER A 45 8.940 -16.091 2.541 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.914 -14.042 4.389 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.446 -14.893 4.388 1.00 0.00 H new ATOM 0 HG SER A 45 9.716 -12.632 3.967 1.00 0.00 H new ATOM 661 N PRO A 46 6.877 -16.785 3.994 1.00 0.00 N ATOM 662 CA PRO A 46 5.647 -17.410 4.449 1.00 0.00 C ATOM 663 C PRO A 46 4.848 -16.459 5.344 1.00 0.00 C ATOM 664 O PRO A 46 3.622 -16.545 5.408 1.00 0.00 O ATOM 665 CB PRO A 46 6.090 -18.672 5.171 1.00 0.00 C ATOM 666 CG PRO A 46 7.561 -18.471 5.496 1.00 0.00 C ATOM 667 CD PRO A 46 8.061 -17.289 4.682 1.00 0.00 C ATOM 0 HA PRO A 46 4.970 -17.653 3.630 1.00 0.00 H new ATOM 0 HB2 PRO A 46 5.507 -18.828 6.079 1.00 0.00 H new ATOM 0 HB3 PRO A 46 5.945 -19.552 4.544 1.00 0.00 H new ATOM 0 HG2 PRO A 46 7.694 -18.284 6.562 1.00 0.00 H new ATOM 0 HG3 PRO A 46 8.131 -19.368 5.256 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.502 -16.525 5.323 1.00 0.00 H new ATOM 0 HD3 PRO A 46 8.831 -17.594 3.973 1.00 0.00 H new ATOM 675 N GLU A 47 5.574 -15.575 6.011 1.00 0.00 N ATOM 676 CA GLU A 47 4.949 -14.610 6.899 1.00 0.00 C ATOM 677 C GLU A 47 4.219 -13.538 6.088 1.00 0.00 C ATOM 678 O GLU A 47 3.299 -12.894 6.589 1.00 0.00 O ATOM 679 CB GLU A 47 5.980 -13.980 7.838 1.00 0.00 C ATOM 680 CG GLU A 47 6.447 -14.985 8.893 1.00 0.00 C ATOM 681 CD GLU A 47 6.756 -14.284 10.218 1.00 0.00 C ATOM 682 OE1 GLU A 47 5.808 -13.700 10.785 1.00 0.00 O ATOM 683 OE2 GLU A 47 7.933 -14.350 10.633 1.00 0.00 O ATOM 0 H GLU A 47 6.590 -15.507 5.954 1.00 0.00 H new ATOM 0 HA GLU A 47 4.218 -15.133 7.515 1.00 0.00 H new ATOM 0 HB2 GLU A 47 6.836 -13.629 7.261 1.00 0.00 H new ATOM 0 HB3 GLU A 47 5.546 -13.108 8.328 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.676 -15.740 9.048 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.336 -15.505 8.537 1.00 0.00 H new ATOM 690 N GLU A 48 4.656 -13.380 4.847 1.00 0.00 N ATOM 691 CA GLU A 48 4.056 -12.397 3.961 1.00 0.00 C ATOM 692 C GLU A 48 2.837 -12.994 3.255 1.00 0.00 C ATOM 693 O GLU A 48 1.847 -12.301 3.024 1.00 0.00 O ATOM 694 CB GLU A 48 5.076 -11.876 2.948 1.00 0.00 C ATOM 695 CG GLU A 48 6.320 -11.331 3.653 1.00 0.00 C ATOM 696 CD GLU A 48 7.544 -11.401 2.738 1.00 0.00 C ATOM 697 OE1 GLU A 48 7.425 -12.056 1.680 1.00 0.00 O ATOM 698 OE2 GLU A 48 8.572 -10.799 3.118 1.00 0.00 O ATOM 0 H GLU A 48 5.419 -13.917 4.434 1.00 0.00 H new ATOM 0 HA GLU A 48 3.725 -11.549 4.561 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.361 -12.679 2.268 1.00 0.00 H new ATOM 0 HB3 GLU A 48 4.624 -11.091 2.342 1.00 0.00 H new ATOM 0 HG2 GLU A 48 6.147 -10.299 3.957 1.00 0.00 H new ATOM 0 HG3 GLU A 48 6.508 -11.903 4.562 1.00 0.00 H new ATOM 705 N CYS A 49 2.949 -14.274 2.930 1.00 0.00 N ATOM 706 CA CYS A 49 1.868 -14.972 2.254 1.00 0.00 C ATOM 707 C CYS A 49 0.586 -14.771 3.064 1.00 0.00 C ATOM 708 O CYS A 49 -0.513 -14.815 2.514 1.00 0.00 O ATOM 709 CB CYS A 49 2.190 -16.454 2.054 1.00 0.00 C ATOM 710 SG CYS A 49 3.730 -16.634 1.082 1.00 0.00 S ATOM 0 H CYS A 49 3.772 -14.846 3.122 1.00 0.00 H new ATOM 0 HA CYS A 49 1.734 -14.559 1.254 1.00 0.00 H new ATOM 0 HB2 CYS A 49 2.301 -16.944 3.021 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.366 -16.948 1.539 1.00 0.00 H new ATOM 0 HG CYS A 49 4.639 -15.834 1.556 1.00 0.00 H new ATOM 716 N GLN A 50 0.769 -14.553 4.358 1.00 0.00 N ATOM 717 CA GLN A 50 -0.359 -14.345 5.249 1.00 0.00 C ATOM 718 C GLN A 50 -0.883 -12.914 5.117 1.00 0.00 C ATOM 719 O GLN A 50 -2.060 -12.704 4.828 1.00 0.00 O ATOM 720 CB GLN A 50 0.021 -14.659 6.698 1.00 0.00 C ATOM 721 CG GLN A 50 -1.115 -14.290 7.654 1.00 0.00 C ATOM 722 CD GLN A 50 -0.636 -13.301 8.719 1.00 0.00 C ATOM 723 OE1 GLN A 50 -0.006 -13.661 9.699 1.00 0.00 O ATOM 724 NE2 GLN A 50 -0.969 -12.037 8.471 1.00 0.00 N ATOM 0 H GLN A 50 1.682 -14.516 4.811 1.00 0.00 H new ATOM 0 HA GLN A 50 -1.156 -15.031 4.961 1.00 0.00 H new ATOM 0 HB2 GLN A 50 0.253 -15.720 6.795 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.922 -14.109 6.969 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -1.941 -13.853 7.092 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.498 -15.190 8.135 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -1.498 -11.804 7.630 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -0.695 -11.300 9.121 1.00 0.00 H new ATOM 733 N ARG A 51 0.017 -11.966 5.334 1.00 0.00 N ATOM 734 CA ARG A 51 -0.340 -10.560 5.243 1.00 0.00 C ATOM 735 C ARG A 51 -1.095 -10.288 3.941 1.00 0.00 C ATOM 736 O ARG A 51 -2.203 -9.755 3.961 1.00 0.00 O ATOM 737 CB ARG A 51 0.904 -9.672 5.299 1.00 0.00 C ATOM 738 CG ARG A 51 0.950 -8.874 6.603 1.00 0.00 C ATOM 739 CD ARG A 51 2.357 -8.885 7.205 1.00 0.00 C ATOM 740 NE ARG A 51 2.962 -7.538 7.104 1.00 0.00 N ATOM 741 CZ ARG A 51 2.570 -6.483 7.832 1.00 0.00 C ATOM 742 NH1 ARG A 51 1.573 -6.613 8.718 1.00 0.00 N ATOM 743 NH2 ARG A 51 3.177 -5.299 7.675 1.00 0.00 N ATOM 0 H ARG A 51 0.993 -12.144 5.573 1.00 0.00 H new ATOM 0 HA ARG A 51 -0.979 -10.324 6.094 1.00 0.00 H new ATOM 0 HB2 ARG A 51 1.799 -10.288 5.214 1.00 0.00 H new ATOM 0 HB3 ARG A 51 0.906 -8.988 4.450 1.00 0.00 H new ATOM 0 HG2 ARG A 51 0.639 -7.846 6.415 1.00 0.00 H new ATOM 0 HG3 ARG A 51 0.242 -9.296 7.317 1.00 0.00 H new ATOM 0 HD2 ARG A 51 2.312 -9.195 8.249 1.00 0.00 H new ATOM 0 HD3 ARG A 51 2.979 -9.612 6.683 1.00 0.00 H new ATOM 0 HE ARG A 51 3.724 -7.404 6.439 1.00 0.00 H new ATOM 0 HH11 ARG A 51 1.112 -7.515 8.839 1.00 0.00 H new ATOM 0 HH12 ARG A 51 1.275 -5.810 9.272 1.00 0.00 H new ATOM 0 HH21 ARG A 51 3.937 -5.201 7.002 1.00 0.00 H new ATOM 0 HH22 ARG A 51 2.879 -4.496 8.229 1.00 0.00 H new ATOM 757 N LYS A 52 -0.464 -10.666 2.838 1.00 0.00 N ATOM 758 CA LYS A 52 -1.063 -10.468 1.529 1.00 0.00 C ATOM 759 C LYS A 52 -2.474 -11.059 1.524 1.00 0.00 C ATOM 760 O LYS A 52 -3.457 -10.326 1.433 1.00 0.00 O ATOM 761 CB LYS A 52 -0.155 -11.034 0.435 1.00 0.00 C ATOM 762 CG LYS A 52 -0.896 -11.121 -0.901 1.00 0.00 C ATOM 763 CD LYS A 52 -1.301 -9.731 -1.395 1.00 0.00 C ATOM 764 CE LYS A 52 -0.477 -9.321 -2.617 1.00 0.00 C ATOM 765 NZ LYS A 52 -1.347 -9.189 -3.808 1.00 0.00 N ATOM 0 H LYS A 52 0.455 -11.108 2.824 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.162 -9.405 1.311 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.726 -10.402 0.326 1.00 0.00 H new ATOM 0 HB3 LYS A 52 0.197 -12.024 0.725 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -0.260 -11.603 -1.643 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.783 -11.744 -0.789 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.361 -9.726 -1.649 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.161 -9.002 -0.597 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.028 -8.375 -2.422 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.298 -10.063 -2.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.943 -9.736 -4.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.297 -9.550 -3.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.413 -8.188 -4.081 1.00 0.00 H new