USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=8 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= -8.87! C(o=-8.9!,f=-24!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc=-0.00562 X(o=-0.0056,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS :FLIP no HE2:sc= -0.17 F(o=-0.7,f=-0.17) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 HIS : no HD1:sc= -1.58 K(o=-1.6,f=-2.1!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot -62:sc= 1.24 USER MOD Single : A 43 SER OG : rot -3:sc= 0.0964 USER MOD Single : A 45 SER OG : rot 180:sc= 0.00599 USER MOD Single : A 49 CYS SG : rot 63:sc= 0.559 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 169:sc= 0.0117 (180deg=0.000577) USER MOD ----------------------------------------------------------------- ATOM 115 N TRP A 11 2.290 -7.805 -4.916 1.00 0.00 N ATOM 116 CA TRP A 11 2.866 -9.007 -5.495 1.00 0.00 C ATOM 117 C TRP A 11 2.489 -9.046 -6.977 1.00 0.00 C ATOM 118 O TRP A 11 1.743 -8.193 -7.454 1.00 0.00 O ATOM 119 CB TRP A 11 2.415 -10.253 -4.730 1.00 0.00 C ATOM 120 CG TRP A 11 2.862 -10.282 -3.267 1.00 0.00 C ATOM 121 CD1 TRP A 11 3.254 -9.252 -2.504 1.00 0.00 C ATOM 122 CD2 TRP A 11 2.946 -11.444 -2.416 1.00 0.00 C ATOM 123 NE1 TRP A 11 3.584 -9.665 -1.229 1.00 0.00 N ATOM 124 CE2 TRP A 11 3.390 -11.040 -1.174 1.00 0.00 C ATOM 125 CE3 TRP A 11 2.656 -12.793 -2.688 1.00 0.00 C ATOM 126 CZ2 TRP A 11 3.585 -11.923 -0.105 1.00 0.00 C ATOM 127 CZ3 TRP A 11 2.856 -13.663 -1.609 1.00 0.00 C ATOM 128 CH2 TRP A 11 3.303 -13.271 -0.352 1.00 0.00 C ATOM 0 HA TRP A 11 3.953 -8.992 -5.413 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.327 -10.316 -4.768 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.803 -11.137 -5.235 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.305 -8.228 -2.844 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.910 -9.070 -0.467 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.307 -13.131 -3.652 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 3.934 -11.582 0.858 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.649 -14.712 -1.764 1.00 0.00 H new ATOM 0 HH2 TRP A 11 3.432 -14.004 0.431 1.00 0.00 H new ATOM 139 N ASN A 12 3.024 -10.044 -7.664 1.00 0.00 N ATOM 140 CA ASN A 12 2.753 -10.206 -9.083 1.00 0.00 C ATOM 141 C ASN A 12 1.986 -11.511 -9.306 1.00 0.00 C ATOM 142 O ASN A 12 2.081 -12.436 -8.502 1.00 0.00 O ATOM 143 CB ASN A 12 4.052 -10.277 -9.887 1.00 0.00 C ATOM 144 CG ASN A 12 4.793 -11.589 -9.617 1.00 0.00 C ATOM 145 OD1 ASN A 12 4.503 -12.313 -8.679 1.00 0.00 O ATOM 146 ND2 ASN A 12 5.762 -11.852 -10.488 1.00 0.00 N ATOM 0 H ASN A 12 3.644 -10.749 -7.265 1.00 0.00 H new ATOM 0 HA ASN A 12 2.170 -9.347 -9.415 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.830 -10.193 -10.951 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.692 -9.434 -9.627 1.00 0.00 H new ATOM 0 HD21 ASN A 12 6.315 -12.704 -10.394 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.952 -11.202 -11.251 1.00 0.00 H new ATOM 153 N GLU A 13 1.243 -11.543 -10.403 1.00 0.00 N ATOM 154 CA GLU A 13 0.460 -12.719 -10.742 1.00 0.00 C ATOM 155 C GLU A 13 1.234 -13.991 -10.390 1.00 0.00 C ATOM 156 O GLU A 13 0.705 -14.879 -9.724 1.00 0.00 O ATOM 157 CB GLU A 13 0.066 -12.708 -12.220 1.00 0.00 C ATOM 158 CG GLU A 13 -1.209 -11.891 -12.442 1.00 0.00 C ATOM 159 CD GLU A 13 -0.876 -10.457 -12.859 1.00 0.00 C ATOM 160 OE1 GLU A 13 -0.378 -10.298 -13.994 1.00 0.00 O ATOM 161 OE2 GLU A 13 -1.128 -9.553 -12.033 1.00 0.00 O ATOM 0 H GLU A 13 1.167 -10.773 -11.068 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.458 -12.702 -10.155 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.879 -12.289 -12.813 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.088 -13.730 -12.567 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.819 -12.365 -13.211 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.801 -11.879 -11.527 1.00 0.00 H new ATOM 168 N LYS A 14 2.474 -14.038 -10.854 1.00 0.00 N ATOM 169 CA LYS A 14 3.326 -15.187 -10.597 1.00 0.00 C ATOM 170 C LYS A 14 3.259 -15.543 -9.111 1.00 0.00 C ATOM 171 O LYS A 14 3.041 -16.700 -8.755 1.00 0.00 O ATOM 172 CB LYS A 14 4.745 -14.925 -11.104 1.00 0.00 C ATOM 173 CG LYS A 14 4.990 -15.632 -12.439 1.00 0.00 C ATOM 174 CD LYS A 14 5.113 -17.145 -12.243 1.00 0.00 C ATOM 175 CE LYS A 14 5.738 -17.808 -13.472 1.00 0.00 C ATOM 176 NZ LYS A 14 5.553 -19.275 -13.420 1.00 0.00 N ATOM 0 H LYS A 14 2.909 -13.299 -11.406 1.00 0.00 H new ATOM 0 HA LYS A 14 2.971 -16.057 -11.150 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.900 -13.853 -11.222 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.468 -15.272 -10.366 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.171 -15.416 -13.125 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.900 -15.246 -12.898 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.723 -17.353 -11.364 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.128 -17.572 -12.056 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.282 -17.410 -14.379 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.801 -17.571 -13.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.983 -19.709 -14.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.009 -19.652 -12.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.537 -19.496 -13.397 1.00 0.00 H new ATOM 190 N GLU A 15 3.452 -14.527 -8.282 1.00 0.00 N ATOM 191 CA GLU A 15 3.417 -14.719 -6.842 1.00 0.00 C ATOM 192 C GLU A 15 2.017 -15.146 -6.398 1.00 0.00 C ATOM 193 O GLU A 15 1.859 -16.163 -5.724 1.00 0.00 O ATOM 194 CB GLU A 15 3.862 -13.452 -6.110 1.00 0.00 C ATOM 195 CG GLU A 15 5.347 -13.171 -6.351 1.00 0.00 C ATOM 196 CD GLU A 15 5.614 -11.667 -6.432 1.00 0.00 C ATOM 197 OE1 GLU A 15 5.036 -10.941 -5.595 1.00 0.00 O ATOM 198 OE2 GLU A 15 6.392 -11.277 -7.330 1.00 0.00 O ATOM 0 H GLU A 15 3.633 -13.569 -8.580 1.00 0.00 H new ATOM 0 HA GLU A 15 4.117 -15.513 -6.583 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.268 -12.604 -6.450 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.678 -13.562 -5.041 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.939 -13.606 -5.546 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.666 -13.651 -7.276 1.00 0.00 H new ATOM 205 N LEU A 16 1.036 -14.348 -6.793 1.00 0.00 N ATOM 206 CA LEU A 16 -0.346 -14.631 -6.444 1.00 0.00 C ATOM 207 C LEU A 16 -0.659 -16.094 -6.766 1.00 0.00 C ATOM 208 O LEU A 16 -0.845 -16.907 -5.861 1.00 0.00 O ATOM 209 CB LEU A 16 -1.286 -13.636 -7.127 1.00 0.00 C ATOM 210 CG LEU A 16 -1.360 -12.243 -6.498 1.00 0.00 C ATOM 211 CD1 LEU A 16 -1.845 -12.321 -5.049 1.00 0.00 C ATOM 212 CD2 LEU A 16 -0.018 -11.517 -6.614 1.00 0.00 C ATOM 0 H LEU A 16 1.171 -13.505 -7.352 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.504 -14.499 -5.374 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.975 -13.528 -8.166 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.289 -14.062 -7.137 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.093 -11.657 -7.052 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.889 -11.318 -4.625 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.838 -12.770 -5.021 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.155 -12.931 -4.467 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.098 -10.530 -6.159 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.752 -12.092 -6.100 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.249 -11.412 -7.666 1.00 0.00 H new ATOM 224 N GLN A 17 -0.709 -16.385 -8.058 1.00 0.00 N ATOM 225 CA GLN A 17 -0.997 -17.735 -8.510 1.00 0.00 C ATOM 226 C GLN A 17 -0.230 -18.753 -7.664 1.00 0.00 C ATOM 227 O GLN A 17 -0.744 -19.830 -7.365 1.00 0.00 O ATOM 228 CB GLN A 17 -0.668 -17.897 -9.996 1.00 0.00 C ATOM 229 CG GLN A 17 0.845 -17.939 -10.221 1.00 0.00 C ATOM 230 CD GLN A 17 1.174 -18.317 -11.666 1.00 0.00 C ATOM 231 OE1 GLN A 17 1.534 -19.441 -11.975 1.00 0.00 O ATOM 232 NE2 GLN A 17 1.030 -17.318 -12.533 1.00 0.00 N ATOM 0 H GLN A 17 -0.555 -15.709 -8.806 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.064 -17.920 -8.386 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -1.121 -18.813 -10.375 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -1.100 -17.071 -10.560 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.278 -16.966 -9.988 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.298 -18.660 -9.541 1.00 0.00 H new ATOM 0 HE21 GLN A 17 0.725 -16.401 -12.208 1.00 0.00 H new ATOM 0 HE22 GLN A 17 1.225 -17.470 -13.523 1.00 0.00 H new ATOM 241 N LYS A 18 0.988 -18.377 -7.303 1.00 0.00 N ATOM 242 CA LYS A 18 1.831 -19.244 -6.498 1.00 0.00 C ATOM 243 C LYS A 18 1.222 -19.388 -5.102 1.00 0.00 C ATOM 244 O LYS A 18 1.153 -20.490 -4.561 1.00 0.00 O ATOM 245 CB LYS A 18 3.273 -18.732 -6.490 1.00 0.00 C ATOM 246 CG LYS A 18 4.059 -19.287 -7.679 1.00 0.00 C ATOM 247 CD LYS A 18 5.566 -19.201 -7.429 1.00 0.00 C ATOM 248 CE LYS A 18 6.247 -18.322 -8.480 1.00 0.00 C ATOM 249 NZ LYS A 18 7.376 -19.045 -9.108 1.00 0.00 N ATOM 0 H LYS A 18 1.411 -17.483 -7.553 1.00 0.00 H new ATOM 0 HA LYS A 18 1.874 -20.243 -6.932 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.276 -17.643 -6.524 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.761 -19.023 -5.560 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.775 -20.324 -7.855 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.804 -18.729 -8.580 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.751 -18.794 -6.435 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.999 -20.201 -7.450 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.525 -18.031 -9.243 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.608 -17.404 -8.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.827 -18.434 -9.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.073 -19.301 -8.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.023 -19.908 -9.568 1.00 0.00 H new ATOM 263 N LEU A 19 0.795 -18.257 -4.558 1.00 0.00 N ATOM 264 CA LEU A 19 0.193 -18.244 -3.236 1.00 0.00 C ATOM 265 C LEU A 19 -1.110 -19.045 -3.265 1.00 0.00 C ATOM 266 O LEU A 19 -1.298 -19.961 -2.465 1.00 0.00 O ATOM 267 CB LEU A 19 0.020 -16.806 -2.741 1.00 0.00 C ATOM 268 CG LEU A 19 -0.800 -16.632 -1.461 1.00 0.00 C ATOM 269 CD1 LEU A 19 -0.068 -17.222 -0.255 1.00 0.00 C ATOM 270 CD2 LEU A 19 -1.171 -15.163 -1.244 1.00 0.00 C ATOM 0 H LEU A 19 0.854 -17.344 -5.009 1.00 0.00 H new ATOM 0 HA LEU A 19 0.849 -18.729 -2.514 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.009 -16.378 -2.577 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.452 -16.224 -3.533 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.731 -17.187 -1.574 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.673 -17.084 0.641 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.103 -18.286 -0.418 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.889 -16.716 -0.127 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.753 -15.066 -0.328 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.262 -14.567 -1.161 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.762 -14.808 -2.089 1.00 0.00 H new ATOM 282 N HIS A 20 -1.977 -18.672 -4.195 1.00 0.00 N ATOM 283 CA HIS A 20 -3.256 -19.344 -4.338 1.00 0.00 C ATOM 284 C HIS A 20 -3.026 -20.820 -4.671 1.00 0.00 C ATOM 285 O HIS A 20 -3.534 -21.702 -3.981 1.00 0.00 O ATOM 286 CB HIS A 20 -4.131 -18.633 -5.372 1.00 0.00 C ATOM 287 CG HIS A 20 -4.475 -17.208 -5.009 1.00 0.00 C ATOM 288 ND1 HIS A 20 -3.673 -16.140 -4.733 1.00 0.00 N flip ATOM 289 CD2 HIS A 20 -5.779 -16.756 -4.897 1.00 0.00 C flip ATOM 290 CE1 HIS A 20 -4.444 -15.093 -4.468 1.00 0.00 C flip ATOM 291 NE2 HIS A 20 -5.750 -15.473 -4.569 1.00 0.00 N flip ATOM 0 H HIS A 20 -1.818 -17.912 -4.857 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.801 -19.300 -3.395 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.617 -18.638 -6.333 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -5.055 -19.197 -5.501 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.653 -16.145 -4.731 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -6.669 -17.349 -5.051 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -4.095 -14.103 -4.214 1.00 0.00 H new ATOM 299 N CYS A 21 -2.260 -21.042 -5.729 1.00 0.00 N ATOM 300 CA CYS A 21 -1.957 -22.395 -6.163 1.00 0.00 C ATOM 301 C CYS A 21 -1.582 -23.221 -4.931 1.00 0.00 C ATOM 302 O CYS A 21 -2.339 -24.096 -4.511 1.00 0.00 O ATOM 303 CB CYS A 21 -0.852 -22.416 -7.221 1.00 0.00 C ATOM 304 SG CYS A 21 -0.456 -24.143 -7.678 1.00 0.00 S ATOM 0 H CYS A 21 -1.840 -20.307 -6.299 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.834 -22.832 -6.640 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.172 -21.862 -8.103 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.039 -21.919 -6.838 1.00 0.00 H new ATOM 0 HG CYS A 21 0.482 -24.150 -8.578 1.00 0.00 H new ATOM 310 N ALA A 22 -0.414 -22.915 -4.385 1.00 0.00 N ATOM 311 CA ALA A 22 0.070 -23.618 -3.209 1.00 0.00 C ATOM 312 C ALA A 22 -1.049 -23.693 -2.168 1.00 0.00 C ATOM 313 O ALA A 22 -1.380 -24.774 -1.683 1.00 0.00 O ATOM 314 CB ALA A 22 1.319 -22.917 -2.673 1.00 0.00 C ATOM 0 H ALA A 22 0.211 -22.189 -4.736 1.00 0.00 H new ATOM 0 HA ALA A 22 0.353 -24.640 -3.462 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.682 -23.444 -1.791 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.094 -22.917 -3.440 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.073 -21.889 -2.406 1.00 0.00 H new ATOM 320 N PHE A 23 -1.601 -22.530 -1.855 1.00 0.00 N ATOM 321 CA PHE A 23 -2.676 -22.450 -0.881 1.00 0.00 C ATOM 322 C PHE A 23 -3.783 -23.456 -1.201 1.00 0.00 C ATOM 323 O PHE A 23 -4.456 -23.952 -0.299 1.00 0.00 O ATOM 324 CB PHE A 23 -3.250 -21.034 -0.963 1.00 0.00 C ATOM 325 CG PHE A 23 -4.633 -20.885 -0.326 1.00 0.00 C ATOM 326 CD1 PHE A 23 -5.751 -21.091 -1.073 1.00 0.00 C ATOM 327 CD2 PHE A 23 -4.745 -20.547 0.986 1.00 0.00 C ATOM 328 CE1 PHE A 23 -7.035 -20.953 -0.482 1.00 0.00 C ATOM 329 CE2 PHE A 23 -6.029 -20.409 1.577 1.00 0.00 C ATOM 330 CZ PHE A 23 -7.147 -20.615 0.831 1.00 0.00 C ATOM 0 H PHE A 23 -1.324 -21.635 -2.259 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.293 -22.677 0.114 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.561 -20.345 -0.475 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.310 -20.737 -2.010 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.662 -21.359 -2.115 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.857 -20.383 1.579 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.923 -21.116 -1.075 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.117 -20.140 2.619 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.123 -20.510 1.281 1.00 0.00 H new ATOM 340 N ALA A 24 -3.938 -23.726 -2.489 1.00 0.00 N ATOM 341 CA ALA A 24 -4.952 -24.664 -2.940 1.00 0.00 C ATOM 342 C ALA A 24 -4.373 -26.081 -2.925 1.00 0.00 C ATOM 343 O ALA A 24 -4.936 -26.978 -2.299 1.00 0.00 O ATOM 344 CB ALA A 24 -5.448 -24.252 -4.327 1.00 0.00 C ATOM 0 H ALA A 24 -3.378 -23.312 -3.234 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.811 -24.652 -2.269 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.209 -24.956 -4.665 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.876 -23.251 -4.278 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.613 -24.256 -5.028 1.00 0.00 H new ATOM 350 N SER A 25 -3.257 -26.237 -3.621 1.00 0.00 N ATOM 351 CA SER A 25 -2.597 -27.529 -3.696 1.00 0.00 C ATOM 352 C SER A 25 -2.377 -28.086 -2.288 1.00 0.00 C ATOM 353 O SER A 25 -2.815 -29.193 -1.979 1.00 0.00 O ATOM 354 CB SER A 25 -1.263 -27.424 -4.439 1.00 0.00 C ATOM 355 OG SER A 25 -1.032 -28.549 -5.282 1.00 0.00 O ATOM 0 H SER A 25 -2.793 -25.490 -4.138 1.00 0.00 H new ATOM 0 HA SER A 25 -3.240 -28.210 -4.254 1.00 0.00 H new ATOM 0 HB2 SER A 25 -1.252 -26.514 -5.038 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.451 -27.339 -3.717 1.00 0.00 H new ATOM 0 HG SER A 25 -0.172 -28.444 -5.740 1.00 0.00 H new ATOM 361 N LEU A 26 -1.698 -27.293 -1.472 1.00 0.00 N ATOM 362 CA LEU A 26 -1.415 -27.693 -0.104 1.00 0.00 C ATOM 363 C LEU A 26 -2.671 -27.502 0.749 1.00 0.00 C ATOM 364 O LEU A 26 -3.488 -26.627 0.470 1.00 0.00 O ATOM 365 CB LEU A 26 -0.190 -26.948 0.430 1.00 0.00 C ATOM 366 CG LEU A 26 1.162 -27.390 -0.134 1.00 0.00 C ATOM 367 CD1 LEU A 26 2.093 -26.192 -0.328 1.00 0.00 C ATOM 368 CD2 LEU A 26 1.795 -28.472 0.743 1.00 0.00 C ATOM 0 H LEU A 26 -1.336 -26.376 -1.732 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.159 -28.752 -0.062 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.317 -25.885 0.224 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.164 -27.062 1.514 1.00 0.00 H new ATOM 0 HG LEU A 26 0.995 -27.830 -1.117 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.047 -26.534 -0.730 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.638 -25.487 -1.023 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.258 -25.701 0.631 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.755 -28.768 0.320 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.947 -28.082 1.749 1.00 0.00 H new ATOM 0 HD23 LEU A 26 1.135 -29.338 0.786 1.00 0.00 H new ATOM 380 N PRO A 27 -2.787 -28.358 1.800 1.00 0.00 N ATOM 381 CA PRO A 27 -3.929 -28.292 2.696 1.00 0.00 C ATOM 382 C PRO A 27 -3.817 -27.093 3.640 1.00 0.00 C ATOM 383 O PRO A 27 -2.714 -26.671 3.984 1.00 0.00 O ATOM 384 CB PRO A 27 -3.934 -29.625 3.426 1.00 0.00 C ATOM 385 CG PRO A 27 -2.537 -30.199 3.255 1.00 0.00 C ATOM 386 CD PRO A 27 -1.838 -29.407 2.162 1.00 0.00 C ATOM 0 HA PRO A 27 -4.870 -28.139 2.168 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -4.175 -29.492 4.481 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -4.686 -30.296 3.009 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -1.980 -30.133 4.190 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -2.588 -31.255 2.988 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.898 -28.985 2.518 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.600 -30.038 1.306 1.00 0.00 H new ATOM 394 N LYS A 28 -4.973 -26.579 4.031 1.00 0.00 N ATOM 395 CA LYS A 28 -5.019 -25.437 4.929 1.00 0.00 C ATOM 396 C LYS A 28 -5.114 -25.932 6.373 1.00 0.00 C ATOM 397 O LYS A 28 -5.141 -25.132 7.307 1.00 0.00 O ATOM 398 CB LYS A 28 -6.149 -24.486 4.530 1.00 0.00 C ATOM 399 CG LYS A 28 -5.895 -23.883 3.147 1.00 0.00 C ATOM 400 CD LYS A 28 -6.184 -24.901 2.042 1.00 0.00 C ATOM 401 CE LYS A 28 -6.928 -24.249 0.875 1.00 0.00 C ATOM 402 NZ LYS A 28 -8.362 -24.087 1.201 1.00 0.00 N ATOM 0 H LYS A 28 -5.886 -26.932 3.743 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.101 -24.855 4.851 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -7.098 -25.023 4.528 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.236 -23.689 5.268 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.524 -23.003 3.009 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.860 -23.549 3.077 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.248 -25.332 1.686 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.779 -25.721 2.445 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -6.487 -23.277 0.653 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -6.819 -24.861 -0.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.852 -23.643 0.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.782 -25.019 1.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.461 -23.485 2.043 1.00 0.00 H new ATOM 416 N HIS A 29 -5.160 -27.249 6.512 1.00 0.00 N ATOM 417 CA HIS A 29 -5.252 -27.861 7.826 1.00 0.00 C ATOM 418 C HIS A 29 -3.862 -28.312 8.280 1.00 0.00 C ATOM 419 O HIS A 29 -3.736 -29.107 9.210 1.00 0.00 O ATOM 420 CB HIS A 29 -6.274 -28.999 7.827 1.00 0.00 C ATOM 421 CG HIS A 29 -5.815 -30.237 7.094 1.00 0.00 C ATOM 422 ND1 HIS A 29 -6.007 -30.418 5.735 1.00 0.00 N ATOM 423 CD2 HIS A 29 -5.170 -31.351 7.543 1.00 0.00 C ATOM 424 CE1 HIS A 29 -5.498 -31.593 5.394 1.00 0.00 C ATOM 425 NE2 HIS A 29 -4.980 -32.170 6.516 1.00 0.00 N ATOM 0 H HIS A 29 -5.135 -27.909 5.735 1.00 0.00 H new ATOM 0 HA HIS A 29 -5.613 -27.128 8.547 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -6.506 -29.265 8.858 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -7.199 -28.643 7.374 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -4.865 -31.536 8.562 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -5.494 -32.019 4.402 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -4.522 -33.080 6.559 1.00 0.00 H new ATOM 433 N LYS A 30 -2.853 -27.785 7.602 1.00 0.00 N ATOM 434 CA LYS A 30 -1.477 -28.124 7.923 1.00 0.00 C ATOM 435 C LYS A 30 -0.931 -27.114 8.934 1.00 0.00 C ATOM 436 O LYS A 30 -1.527 -26.059 9.148 1.00 0.00 O ATOM 437 CB LYS A 30 -0.639 -28.231 6.647 1.00 0.00 C ATOM 438 CG LYS A 30 -0.177 -29.670 6.414 1.00 0.00 C ATOM 439 CD LYS A 30 1.104 -29.706 5.578 1.00 0.00 C ATOM 440 CE LYS A 30 1.671 -31.125 5.503 1.00 0.00 C ATOM 441 NZ LYS A 30 2.874 -31.248 6.357 1.00 0.00 N ATOM 0 H LYS A 30 -2.961 -27.125 6.831 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.426 -29.106 8.393 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.225 -27.891 5.793 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.228 -27.574 6.721 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.004 -30.160 7.372 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.962 -30.230 5.907 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.896 -29.340 4.572 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.846 -29.037 6.014 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.915 -31.842 5.823 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.924 -31.368 4.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.246 -32.217 6.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.600 -30.577 6.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.622 -31.037 7.344 1.00 0.00 H new ATOM 455 N PRO A 31 0.227 -27.481 9.545 1.00 0.00 N ATOM 456 CA PRO A 31 0.861 -26.620 10.529 1.00 0.00 C ATOM 457 C PRO A 31 1.553 -25.434 9.854 1.00 0.00 C ATOM 458 O PRO A 31 1.055 -24.310 9.902 1.00 0.00 O ATOM 459 CB PRO A 31 1.826 -27.522 11.279 1.00 0.00 C ATOM 460 CG PRO A 31 2.038 -28.737 10.390 1.00 0.00 C ATOM 461 CD PRO A 31 0.962 -28.722 9.317 1.00 0.00 C ATOM 0 HA PRO A 31 0.145 -26.168 11.216 1.00 0.00 H new ATOM 0 HB2 PRO A 31 2.769 -27.010 11.472 1.00 0.00 H new ATOM 0 HB3 PRO A 31 1.417 -27.813 12.247 1.00 0.00 H new ATOM 0 HG2 PRO A 31 3.029 -28.711 9.937 1.00 0.00 H new ATOM 0 HG3 PRO A 31 1.980 -29.654 10.976 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.398 -28.746 8.318 1.00 0.00 H new ATOM 0 HD3 PRO A 31 0.308 -29.590 9.400 1.00 0.00 H new ATOM 469 N GLY A 32 2.691 -25.724 9.241 1.00 0.00 N ATOM 470 CA GLY A 32 3.456 -24.696 8.557 1.00 0.00 C ATOM 471 C GLY A 32 2.917 -24.459 7.145 1.00 0.00 C ATOM 472 O GLY A 32 3.684 -24.407 6.184 1.00 0.00 O ATOM 0 H GLY A 32 3.102 -26.657 9.204 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.414 -23.767 9.126 1.00 0.00 H new ATOM 0 HA3 GLY A 32 4.504 -24.992 8.505 1.00 0.00 H new ATOM 476 N PHE A 33 1.602 -24.322 7.063 1.00 0.00 N ATOM 477 CA PHE A 33 0.952 -24.091 5.784 1.00 0.00 C ATOM 478 C PHE A 33 1.621 -22.943 5.028 1.00 0.00 C ATOM 479 O PHE A 33 1.791 -23.011 3.811 1.00 0.00 O ATOM 480 CB PHE A 33 -0.500 -23.711 6.083 1.00 0.00 C ATOM 481 CG PHE A 33 -1.307 -23.314 4.845 1.00 0.00 C ATOM 482 CD1 PHE A 33 -1.496 -24.211 3.840 1.00 0.00 C ATOM 483 CD2 PHE A 33 -1.834 -22.064 4.749 1.00 0.00 C ATOM 484 CE1 PHE A 33 -2.245 -23.842 2.691 1.00 0.00 C ATOM 485 CE2 PHE A 33 -2.582 -21.695 3.600 1.00 0.00 C ATOM 486 CZ PHE A 33 -2.772 -22.592 2.596 1.00 0.00 C ATOM 0 H PHE A 33 0.969 -24.366 7.861 1.00 0.00 H new ATOM 0 HA PHE A 33 1.020 -24.986 5.165 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -0.992 -24.553 6.570 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.510 -22.883 6.791 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -1.077 -25.203 3.916 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.684 -21.352 5.547 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.396 -24.554 1.893 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -3.000 -20.702 3.524 1.00 0.00 H new ATOM 0 HZ PHE A 33 -3.342 -22.312 1.722 1.00 0.00 H new ATOM 496 N TRP A 34 1.984 -21.913 5.779 1.00 0.00 N ATOM 497 CA TRP A 34 2.632 -20.751 5.194 1.00 0.00 C ATOM 498 C TRP A 34 3.992 -21.192 4.650 1.00 0.00 C ATOM 499 O TRP A 34 4.334 -20.892 3.508 1.00 0.00 O ATOM 500 CB TRP A 34 2.734 -19.612 6.210 1.00 0.00 C ATOM 501 CG TRP A 34 1.397 -18.939 6.527 1.00 0.00 C ATOM 502 CD1 TRP A 34 0.837 -18.743 7.728 1.00 0.00 C ATOM 503 CD2 TRP A 34 0.470 -18.376 5.574 1.00 0.00 C ATOM 504 NE1 TRP A 34 -0.379 -18.099 7.620 1.00 0.00 N ATOM 505 CE2 TRP A 34 -0.608 -17.868 6.269 1.00 0.00 C ATOM 506 CE3 TRP A 34 0.542 -18.299 4.172 1.00 0.00 C ATOM 507 CZ2 TRP A 34 -1.698 -17.248 5.646 1.00 0.00 C ATOM 508 CZ3 TRP A 34 -0.555 -17.676 3.565 1.00 0.00 C ATOM 509 CH2 TRP A 34 -1.649 -17.160 4.249 1.00 0.00 C ATOM 0 H TRP A 34 1.842 -21.859 6.788 1.00 0.00 H new ATOM 0 HA TRP A 34 2.041 -20.353 4.369 1.00 0.00 H new ATOM 0 HB2 TRP A 34 3.162 -20.001 7.134 1.00 0.00 H new ATOM 0 HB3 TRP A 34 3.426 -18.861 5.830 1.00 0.00 H new ATOM 0 HD1 TRP A 34 1.281 -19.050 8.663 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -0.996 -17.840 8.390 1.00 0.00 H new ATOM 0 HE3 TRP A 34 1.377 -18.689 3.608 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -2.531 -16.859 6.212 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -0.551 -17.590 2.488 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -2.458 -16.693 3.706 1.00 0.00 H new ATOM 520 N SER A 35 4.731 -21.896 5.495 1.00 0.00 N ATOM 521 CA SER A 35 6.047 -22.381 5.113 1.00 0.00 C ATOM 522 C SER A 35 5.954 -23.176 3.810 1.00 0.00 C ATOM 523 O SER A 35 6.864 -23.129 2.983 1.00 0.00 O ATOM 524 CB SER A 35 6.658 -23.244 6.219 1.00 0.00 C ATOM 525 OG SER A 35 6.391 -24.630 6.023 1.00 0.00 O ATOM 0 H SER A 35 4.444 -22.142 6.442 1.00 0.00 H new ATOM 0 HA SER A 35 6.698 -21.520 4.960 1.00 0.00 H new ATOM 0 HB2 SER A 35 7.736 -23.083 6.251 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.260 -22.931 7.184 1.00 0.00 H new ATOM 0 HG SER A 35 5.423 -24.783 6.047 1.00 0.00 H new ATOM 531 N GLU A 36 4.846 -23.888 3.666 1.00 0.00 N ATOM 532 CA GLU A 36 4.622 -24.692 2.477 1.00 0.00 C ATOM 533 C GLU A 36 4.364 -23.791 1.267 1.00 0.00 C ATOM 534 O GLU A 36 5.153 -23.773 0.323 1.00 0.00 O ATOM 535 CB GLU A 36 3.465 -25.672 2.687 1.00 0.00 C ATOM 536 CG GLU A 36 3.787 -26.670 3.801 1.00 0.00 C ATOM 537 CD GLU A 36 2.670 -27.705 3.950 1.00 0.00 C ATOM 538 OE1 GLU A 36 1.505 -27.269 4.069 1.00 0.00 O ATOM 539 OE2 GLU A 36 3.007 -28.908 3.941 1.00 0.00 O ATOM 0 H GLU A 36 4.093 -23.925 4.354 1.00 0.00 H new ATOM 0 HA GLU A 36 5.521 -25.278 2.284 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.558 -25.121 2.938 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.265 -26.209 1.760 1.00 0.00 H new ATOM 0 HG2 GLU A 36 4.728 -27.174 3.581 1.00 0.00 H new ATOM 0 HG3 GLU A 36 3.923 -26.138 4.743 1.00 0.00 H new ATOM 546 N VAL A 37 3.258 -23.066 1.335 1.00 0.00 N ATOM 547 CA VAL A 37 2.887 -22.165 0.257 1.00 0.00 C ATOM 548 C VAL A 37 4.061 -21.232 -0.049 1.00 0.00 C ATOM 549 O VAL A 37 4.181 -20.725 -1.163 1.00 0.00 O ATOM 550 CB VAL A 37 1.606 -21.412 0.621 1.00 0.00 C ATOM 551 CG1 VAL A 37 0.561 -22.362 1.212 1.00 0.00 C ATOM 552 CG2 VAL A 37 1.901 -20.258 1.581 1.00 0.00 C ATOM 0 H VAL A 37 2.606 -23.084 2.120 1.00 0.00 H new ATOM 0 HA VAL A 37 2.671 -22.727 -0.652 1.00 0.00 H new ATOM 0 HB VAL A 37 1.195 -20.988 -0.296 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -0.340 -21.802 1.462 1.00 0.00 H new ATOM 0 HG12 VAL A 37 0.317 -23.134 0.482 1.00 0.00 H new ATOM 0 HG13 VAL A 37 0.961 -22.828 2.113 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.973 -19.740 1.823 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.347 -20.650 2.495 1.00 0.00 H new ATOM 0 HG23 VAL A 37 2.594 -19.561 1.110 1.00 0.00 H new ATOM 562 N ALA A 38 4.897 -21.035 0.959 1.00 0.00 N ATOM 563 CA ALA A 38 6.057 -20.173 0.812 1.00 0.00 C ATOM 564 C ALA A 38 7.111 -20.884 -0.039 1.00 0.00 C ATOM 565 O ALA A 38 7.943 -20.237 -0.674 1.00 0.00 O ATOM 566 CB ALA A 38 6.587 -19.788 2.195 1.00 0.00 C ATOM 0 H ALA A 38 4.794 -21.458 1.882 1.00 0.00 H new ATOM 0 HA ALA A 38 5.786 -19.250 0.299 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.457 -19.141 2.084 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.810 -19.260 2.748 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.871 -20.689 2.739 1.00 0.00 H new ATOM 572 N ALA A 39 7.043 -22.207 -0.025 1.00 0.00 N ATOM 573 CA ALA A 39 7.981 -23.014 -0.787 1.00 0.00 C ATOM 574 C ALA A 39 7.875 -22.648 -2.269 1.00 0.00 C ATOM 575 O ALA A 39 8.869 -22.283 -2.895 1.00 0.00 O ATOM 576 CB ALA A 39 7.705 -24.497 -0.531 1.00 0.00 C ATOM 0 H ALA A 39 6.352 -22.741 0.503 1.00 0.00 H new ATOM 0 HA ALA A 39 9.005 -22.814 -0.470 1.00 0.00 H new ATOM 0 HB1 ALA A 39 8.409 -25.102 -1.103 1.00 0.00 H new ATOM 0 HB2 ALA A 39 7.822 -24.711 0.531 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.687 -24.736 -0.839 1.00 0.00 H new ATOM 582 N ALA A 40 6.660 -22.758 -2.787 1.00 0.00 N ATOM 583 CA ALA A 40 6.411 -22.443 -4.184 1.00 0.00 C ATOM 584 C ALA A 40 6.408 -20.924 -4.367 1.00 0.00 C ATOM 585 O ALA A 40 6.799 -20.422 -5.419 1.00 0.00 O ATOM 586 CB ALA A 40 5.095 -23.087 -4.625 1.00 0.00 C ATOM 0 H ALA A 40 5.838 -23.061 -2.265 1.00 0.00 H new ATOM 0 HA ALA A 40 7.201 -22.849 -4.816 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.908 -22.851 -5.673 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.160 -24.168 -4.502 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.279 -22.701 -4.015 1.00 0.00 H new ATOM 592 N VAL A 41 5.961 -20.236 -3.327 1.00 0.00 N ATOM 593 CA VAL A 41 5.902 -18.784 -3.360 1.00 0.00 C ATOM 594 C VAL A 41 7.258 -18.213 -2.941 1.00 0.00 C ATOM 595 O VAL A 41 7.391 -17.008 -2.735 1.00 0.00 O ATOM 596 CB VAL A 41 4.749 -18.288 -2.485 1.00 0.00 C ATOM 597 CG1 VAL A 41 4.740 -16.760 -2.405 1.00 0.00 C ATOM 598 CG2 VAL A 41 3.407 -18.818 -2.995 1.00 0.00 C ATOM 0 H VAL A 41 5.636 -20.657 -2.456 1.00 0.00 H new ATOM 0 HA VAL A 41 5.700 -18.433 -4.372 1.00 0.00 H new ATOM 0 HB VAL A 41 4.902 -18.676 -1.478 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.911 -16.433 -1.777 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.679 -16.413 -1.975 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.623 -16.344 -3.406 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.604 -18.451 -2.356 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.244 -18.473 -4.016 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.416 -19.908 -2.977 1.00 0.00 H new ATOM 608 N GLY A 42 8.231 -19.105 -2.829 1.00 0.00 N ATOM 609 CA GLY A 42 9.572 -18.705 -2.439 1.00 0.00 C ATOM 610 C GLY A 42 9.809 -17.222 -2.733 1.00 0.00 C ATOM 611 O GLY A 42 10.400 -16.512 -1.921 1.00 0.00 O ATOM 0 H GLY A 42 8.117 -20.104 -3.002 1.00 0.00 H new ATOM 0 HA2 GLY A 42 9.718 -18.897 -1.376 1.00 0.00 H new ATOM 0 HA3 GLY A 42 10.305 -19.307 -2.975 1.00 0.00 H new ATOM 615 N SER A 43 9.335 -16.799 -3.895 1.00 0.00 N ATOM 616 CA SER A 43 9.488 -15.413 -4.305 1.00 0.00 C ATOM 617 C SER A 43 9.303 -14.487 -3.101 1.00 0.00 C ATOM 618 O SER A 43 9.876 -13.400 -3.056 1.00 0.00 O ATOM 619 CB SER A 43 8.491 -15.053 -5.409 1.00 0.00 C ATOM 620 OG SER A 43 7.169 -15.480 -5.095 1.00 0.00 O ATOM 0 H SER A 43 8.845 -17.391 -4.566 1.00 0.00 H new ATOM 0 HA SER A 43 10.494 -15.283 -4.704 1.00 0.00 H new ATOM 0 HB2 SER A 43 8.496 -13.974 -5.564 1.00 0.00 H new ATOM 0 HB3 SER A 43 8.807 -15.511 -6.346 1.00 0.00 H new ATOM 0 HG SER A 43 7.176 -15.967 -4.244 1.00 0.00 H new ATOM 626 N ARG A 44 8.502 -14.953 -2.154 1.00 0.00 N ATOM 627 CA ARG A 44 8.235 -14.181 -0.953 1.00 0.00 C ATOM 628 C ARG A 44 8.389 -15.061 0.289 1.00 0.00 C ATOM 629 O ARG A 44 8.762 -16.228 0.185 1.00 0.00 O ATOM 630 CB ARG A 44 6.824 -13.590 -0.980 1.00 0.00 C ATOM 631 CG ARG A 44 6.554 -12.874 -2.305 1.00 0.00 C ATOM 632 CD ARG A 44 6.587 -11.355 -2.124 1.00 0.00 C ATOM 633 NE ARG A 44 6.290 -10.686 -3.410 1.00 0.00 N ATOM 634 CZ ARG A 44 6.536 -9.392 -3.658 1.00 0.00 C ATOM 635 NH1 ARG A 44 7.083 -8.620 -2.709 1.00 0.00 N ATOM 636 NH2 ARG A 44 6.233 -8.870 -4.854 1.00 0.00 N ATOM 0 H ARG A 44 8.029 -15.856 -2.194 1.00 0.00 H new ATOM 0 HA ARG A 44 8.957 -13.365 -0.916 1.00 0.00 H new ATOM 0 HB2 ARG A 44 6.091 -14.384 -0.835 1.00 0.00 H new ATOM 0 HB3 ARG A 44 6.703 -12.890 -0.153 1.00 0.00 H new ATOM 0 HG2 ARG A 44 7.299 -13.172 -3.042 1.00 0.00 H new ATOM 0 HG3 ARG A 44 5.582 -13.176 -2.694 1.00 0.00 H new ATOM 0 HD2 ARG A 44 5.858 -11.054 -1.371 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.567 -11.045 -1.761 1.00 0.00 H new ATOM 0 HE ARG A 44 5.872 -11.244 -4.154 1.00 0.00 H new ATOM 0 HH11 ARG A 44 7.312 -9.017 -1.798 1.00 0.00 H new ATOM 0 HH12 ARG A 44 7.270 -7.635 -2.898 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.815 -9.457 -5.576 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.420 -7.885 -5.043 1.00 0.00 H new ATOM 650 N SER A 45 8.094 -14.467 1.436 1.00 0.00 N ATOM 651 CA SER A 45 8.195 -15.182 2.697 1.00 0.00 C ATOM 652 C SER A 45 6.833 -15.768 3.077 1.00 0.00 C ATOM 653 O SER A 45 5.805 -15.354 2.543 1.00 0.00 O ATOM 654 CB SER A 45 8.708 -14.267 3.810 1.00 0.00 C ATOM 655 OG SER A 45 9.137 -13.004 3.308 1.00 0.00 O ATOM 0 H SER A 45 7.785 -13.498 1.519 1.00 0.00 H new ATOM 0 HA SER A 45 8.911 -15.994 2.573 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.919 -14.115 4.547 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.537 -14.753 4.325 1.00 0.00 H new ATOM 0 HG SER A 45 9.456 -12.448 4.050 1.00 0.00 H new ATOM 661 N PRO A 46 6.871 -16.746 4.020 1.00 0.00 N ATOM 662 CA PRO A 46 5.653 -17.393 4.478 1.00 0.00 C ATOM 663 C PRO A 46 4.863 -16.475 5.412 1.00 0.00 C ATOM 664 O PRO A 46 3.643 -16.594 5.521 1.00 0.00 O ATOM 665 CB PRO A 46 6.117 -18.672 5.155 1.00 0.00 C ATOM 666 CG PRO A 46 7.592 -18.470 5.462 1.00 0.00 C ATOM 667 CD PRO A 46 8.071 -17.261 4.674 1.00 0.00 C ATOM 0 HA PRO A 46 4.964 -17.617 3.664 1.00 0.00 H new ATOM 0 HB2 PRO A 46 5.550 -18.859 6.067 1.00 0.00 H new ATOM 0 HB3 PRO A 46 5.968 -19.534 4.505 1.00 0.00 H new ATOM 0 HG2 PRO A 46 7.742 -18.313 6.530 1.00 0.00 H new ATOM 0 HG3 PRO A 46 8.164 -19.356 5.187 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.517 -16.513 5.329 1.00 0.00 H new ATOM 0 HD3 PRO A 46 8.831 -17.540 3.944 1.00 0.00 H new ATOM 675 N GLU A 47 5.590 -15.579 6.063 1.00 0.00 N ATOM 676 CA GLU A 47 4.972 -14.641 6.985 1.00 0.00 C ATOM 677 C GLU A 47 4.250 -13.535 6.213 1.00 0.00 C ATOM 678 O GLU A 47 3.342 -12.895 6.741 1.00 0.00 O ATOM 679 CB GLU A 47 6.008 -14.052 7.945 1.00 0.00 C ATOM 680 CG GLU A 47 6.634 -15.146 8.813 1.00 0.00 C ATOM 681 CD GLU A 47 6.710 -14.707 10.277 1.00 0.00 C ATOM 682 OE1 GLU A 47 7.302 -13.634 10.518 1.00 0.00 O ATOM 683 OE2 GLU A 47 6.173 -15.456 11.122 1.00 0.00 O ATOM 0 H GLU A 47 6.601 -15.483 5.970 1.00 0.00 H new ATOM 0 HA GLU A 47 4.237 -15.180 7.582 1.00 0.00 H new ATOM 0 HB2 GLU A 47 6.787 -13.543 7.378 1.00 0.00 H new ATOM 0 HB3 GLU A 47 5.536 -13.303 8.581 1.00 0.00 H new ATOM 0 HG2 GLU A 47 6.045 -16.060 8.734 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.634 -15.378 8.447 1.00 0.00 H new ATOM 690 N GLU A 48 4.680 -13.345 4.974 1.00 0.00 N ATOM 691 CA GLU A 48 4.086 -12.327 4.124 1.00 0.00 C ATOM 692 C GLU A 48 2.867 -12.892 3.392 1.00 0.00 C ATOM 693 O GLU A 48 1.915 -12.166 3.112 1.00 0.00 O ATOM 694 CB GLU A 48 5.112 -11.774 3.133 1.00 0.00 C ATOM 695 CG GLU A 48 6.379 -11.311 3.855 1.00 0.00 C ATOM 696 CD GLU A 48 6.041 -10.324 4.975 1.00 0.00 C ATOM 697 OE1 GLU A 48 5.307 -9.357 4.677 1.00 0.00 O ATOM 698 OE2 GLU A 48 6.526 -10.558 6.103 1.00 0.00 O ATOM 0 H GLU A 48 5.432 -13.879 4.539 1.00 0.00 H new ATOM 0 HA GLU A 48 3.757 -11.501 4.755 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.366 -12.541 2.401 1.00 0.00 H new ATOM 0 HB3 GLU A 48 4.678 -10.940 2.582 1.00 0.00 H new ATOM 0 HG2 GLU A 48 6.901 -12.173 4.270 1.00 0.00 H new ATOM 0 HG3 GLU A 48 7.057 -10.840 3.143 1.00 0.00 H new ATOM 705 N CYS A 49 2.936 -14.184 3.104 1.00 0.00 N ATOM 706 CA CYS A 49 1.849 -14.855 2.410 1.00 0.00 C ATOM 707 C CYS A 49 0.572 -14.678 3.234 1.00 0.00 C ATOM 708 O CYS A 49 -0.529 -14.685 2.686 1.00 0.00 O ATOM 709 CB CYS A 49 2.166 -16.330 2.158 1.00 0.00 C ATOM 710 SG CYS A 49 3.676 -16.481 1.135 1.00 0.00 S ATOM 0 H CYS A 49 3.727 -14.784 3.338 1.00 0.00 H new ATOM 0 HA CYS A 49 1.710 -14.407 1.426 1.00 0.00 H new ATOM 0 HB2 CYS A 49 2.307 -16.847 3.107 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.327 -16.810 1.655 1.00 0.00 H new ATOM 0 HG CYS A 49 4.688 -15.979 1.778 1.00 0.00 H new ATOM 716 N GLN A 50 0.762 -14.522 4.536 1.00 0.00 N ATOM 717 CA GLN A 50 -0.361 -14.344 5.440 1.00 0.00 C ATOM 718 C GLN A 50 -0.895 -12.913 5.347 1.00 0.00 C ATOM 719 O GLN A 50 -2.102 -12.702 5.238 1.00 0.00 O ATOM 720 CB GLN A 50 0.032 -14.690 6.877 1.00 0.00 C ATOM 721 CG GLN A 50 -1.101 -14.358 7.851 1.00 0.00 C ATOM 722 CD GLN A 50 -0.637 -14.499 9.302 1.00 0.00 C ATOM 723 OE1 GLN A 50 -1.005 -15.419 10.012 1.00 0.00 O ATOM 724 NE2 GLN A 50 0.192 -13.537 9.700 1.00 0.00 N ATOM 0 H GLN A 50 1.677 -14.515 4.986 1.00 0.00 H new ATOM 0 HA GLN A 50 -1.155 -15.028 5.141 1.00 0.00 H new ATOM 0 HB2 GLN A 50 0.276 -15.750 6.946 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.929 -14.137 7.155 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -1.450 -13.341 7.675 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.947 -15.021 7.670 1.00 0.00 H new ATOM 0 HE21 GLN A 50 0.460 -12.795 9.053 1.00 0.00 H new ATOM 0 HE22 GLN A 50 0.559 -13.542 10.652 1.00 0.00 H new ATOM 733 N ARG A 51 0.031 -11.966 5.393 1.00 0.00 N ATOM 734 CA ARG A 51 -0.331 -10.561 5.316 1.00 0.00 C ATOM 735 C ARG A 51 -1.042 -10.268 3.993 1.00 0.00 C ATOM 736 O ARG A 51 -2.137 -9.708 3.983 1.00 0.00 O ATOM 737 CB ARG A 51 0.905 -9.666 5.432 1.00 0.00 C ATOM 738 CG ARG A 51 0.908 -8.905 6.759 1.00 0.00 C ATOM 739 CD ARG A 51 2.293 -8.937 7.407 1.00 0.00 C ATOM 740 NE ARG A 51 2.825 -7.562 7.535 1.00 0.00 N ATOM 741 CZ ARG A 51 2.496 -6.719 8.524 1.00 0.00 C ATOM 742 NH1 ARG A 51 1.636 -7.106 9.476 1.00 0.00 N ATOM 743 NH2 ARG A 51 3.028 -5.490 8.560 1.00 0.00 N ATOM 0 H ARG A 51 1.031 -12.144 5.483 1.00 0.00 H new ATOM 0 HA ARG A 51 -1.001 -10.345 6.148 1.00 0.00 H new ATOM 0 HB2 ARG A 51 1.807 -10.273 5.355 1.00 0.00 H new ATOM 0 HB3 ARG A 51 0.925 -8.959 4.603 1.00 0.00 H new ATOM 0 HG2 ARG A 51 0.606 -7.872 6.590 1.00 0.00 H new ATOM 0 HG3 ARG A 51 0.176 -9.345 7.436 1.00 0.00 H new ATOM 0 HD2 ARG A 51 2.233 -9.405 8.389 1.00 0.00 H new ATOM 0 HD3 ARG A 51 2.971 -9.543 6.806 1.00 0.00 H new ATOM 0 HE ARG A 51 3.483 -7.236 6.827 1.00 0.00 H new ATOM 0 HH11 ARG A 51 1.232 -8.042 9.448 1.00 0.00 H new ATOM 0 HH12 ARG A 51 1.386 -6.465 10.229 1.00 0.00 H new ATOM 0 HH21 ARG A 51 3.683 -5.196 7.835 1.00 0.00 H new ATOM 0 HH22 ARG A 51 2.778 -4.848 9.312 1.00 0.00 H new ATOM 757 N LYS A 52 -0.390 -10.660 2.908 1.00 0.00 N ATOM 758 CA LYS A 52 -0.946 -10.446 1.583 1.00 0.00 C ATOM 759 C LYS A 52 -2.343 -11.066 1.515 1.00 0.00 C ATOM 760 O LYS A 52 -3.337 -10.352 1.391 1.00 0.00 O ATOM 761 CB LYS A 52 0.011 -10.969 0.510 1.00 0.00 C ATOM 762 CG LYS A 52 -0.672 -11.018 -0.858 1.00 0.00 C ATOM 763 CD LYS A 52 -0.917 -9.608 -1.399 1.00 0.00 C ATOM 764 CE LYS A 52 -0.011 -9.315 -2.596 1.00 0.00 C ATOM 765 NZ LYS A 52 -0.764 -8.609 -3.657 1.00 0.00 N ATOM 0 H LYS A 52 0.518 -11.125 2.920 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.059 -9.380 1.385 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.891 -10.327 0.458 1.00 0.00 H new ATOM 0 HB3 LYS A 52 0.359 -11.965 0.783 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -0.052 -11.577 -1.558 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.620 -11.550 -0.776 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -1.961 -9.504 -1.695 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.734 -8.876 -0.612 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.836 -8.708 -2.278 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.395 -10.247 -2.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.101 -8.254 -4.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.437 -9.266 -4.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.284 -7.810 -3.241 1.00 0.00 H new