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= -4.13! C(o=-4.1!,f=-13!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS : no HD1:sc= -0.764 K(o=-0.76,f=0.066) 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= -0.782 X(o=-0.78,f=-0.96) USER MOD Single : A 30 LYS NZ :NH3+ -164:sc= 0.389 (180deg=0.287) USER MOD Single : A 35 SER OG : rot -62:sc= 1.09 USER MOD Single : A 43 SER OG : rot -159:sc= 0.0119 USER MOD Single : A 45 SER OG : rot 180:sc= 0.00277 USER MOD Single : A 49 CYS SG : rot 64:sc= 0.535 USER MOD Single : A 50 GLN : amide:sc= -2.49! K(o=-2.5!,f=0) USER MOD Single : A 52 LYS NZ :NH3+ -152:sc= -0.657 (180deg=-1.59) USER MOD ----------------------------------------------------------------- ATOM 115 N TRP A 11 2.241 -7.800 -5.113 1.00 0.00 N ATOM 116 CA TRP A 11 2.654 -9.107 -5.595 1.00 0.00 C ATOM 117 C TRP A 11 2.275 -9.208 -7.074 1.00 0.00 C ATOM 118 O TRP A 11 1.319 -8.574 -7.518 1.00 0.00 O ATOM 119 CB TRP A 11 2.045 -10.223 -4.744 1.00 0.00 C ATOM 120 CG TRP A 11 2.635 -10.326 -3.337 1.00 0.00 C ATOM 121 CD1 TRP A 11 3.118 -9.339 -2.570 1.00 0.00 C ATOM 122 CD2 TRP A 11 2.786 -11.529 -2.553 1.00 0.00 C ATOM 123 NE1 TRP A 11 3.568 -9.815 -1.356 1.00 0.00 N ATOM 124 CE2 TRP A 11 3.359 -11.189 -1.345 1.00 0.00 C ATOM 125 CE3 TRP A 11 2.449 -12.860 -2.856 1.00 0.00 C ATOM 126 CZ2 TRP A 11 3.646 -12.124 -0.343 1.00 0.00 C ATOM 127 CZ3 TRP A 11 2.742 -13.782 -1.844 1.00 0.00 C ATOM 128 CH2 TRP A 11 3.319 -13.456 -0.622 1.00 0.00 C ATOM 0 HA TRP A 11 3.733 -9.228 -5.504 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.970 -10.060 -4.665 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.186 -11.175 -5.256 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.151 -8.301 -2.865 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.979 -9.261 -0.605 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.000 -13.148 -3.795 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.096 -11.833 0.595 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.503 -14.819 -2.025 1.00 0.00 H new ATOM 0 HH2 TRP A 11 3.514 -14.227 0.109 1.00 0.00 H new ATOM 139 N ASN A 12 3.045 -10.009 -7.796 1.00 0.00 N ATOM 140 CA ASN A 12 2.802 -10.200 -9.215 1.00 0.00 C ATOM 141 C ASN A 12 2.012 -11.494 -9.423 1.00 0.00 C ATOM 142 O ASN A 12 2.127 -12.430 -8.633 1.00 0.00 O ATOM 143 CB ASN A 12 4.117 -10.321 -9.988 1.00 0.00 C ATOM 144 CG ASN A 12 4.988 -11.441 -9.417 1.00 0.00 C ATOM 145 OD1 ASN A 12 4.514 -12.371 -8.785 1.00 0.00 O ATOM 146 ND2 ASN A 12 6.286 -11.301 -9.673 1.00 0.00 N ATOM 0 H ASN A 12 3.837 -10.533 -7.424 1.00 0.00 H new ATOM 0 HA ASN A 12 2.246 -9.337 -9.581 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.908 -10.518 -11.039 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.658 -9.376 -9.942 1.00 0.00 H new ATOM 0 HD21 ASN A 12 6.951 -11.997 -9.334 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.617 -10.498 -10.208 1.00 0.00 H new ATOM 153 N GLU A 13 1.226 -11.505 -10.490 1.00 0.00 N ATOM 154 CA GLU A 13 0.417 -12.669 -10.812 1.00 0.00 C ATOM 155 C GLU A 13 1.191 -13.954 -10.509 1.00 0.00 C ATOM 156 O GLU A 13 0.596 -14.977 -10.175 1.00 0.00 O ATOM 157 CB GLU A 13 -0.038 -12.634 -12.272 1.00 0.00 C ATOM 158 CG GLU A 13 -1.486 -13.108 -12.407 1.00 0.00 C ATOM 159 CD GLU A 13 -2.218 -12.332 -13.503 1.00 0.00 C ATOM 160 OE1 GLU A 13 -2.155 -12.792 -14.663 1.00 0.00 O ATOM 161 OE2 GLU A 13 -2.824 -11.295 -13.155 1.00 0.00 O ATOM 0 H GLU A 13 1.132 -10.727 -11.142 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.476 -12.650 -10.187 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.054 -11.620 -12.661 1.00 0.00 H new ATOM 0 HB3 GLU A 13 0.613 -13.267 -12.875 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.503 -14.173 -12.637 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.005 -12.979 -11.457 1.00 0.00 H new ATOM 168 N LYS A 14 2.507 -13.858 -10.638 1.00 0.00 N ATOM 169 CA LYS A 14 3.368 -15.000 -10.383 1.00 0.00 C ATOM 170 C LYS A 14 3.204 -15.442 -8.927 1.00 0.00 C ATOM 171 O LYS A 14 2.869 -16.595 -8.659 1.00 0.00 O ATOM 172 CB LYS A 14 4.813 -14.678 -10.769 1.00 0.00 C ATOM 173 CG LYS A 14 5.103 -15.100 -12.210 1.00 0.00 C ATOM 174 CD LYS A 14 6.480 -15.757 -12.323 1.00 0.00 C ATOM 175 CE LYS A 14 7.459 -14.852 -13.074 1.00 0.00 C ATOM 176 NZ LYS A 14 8.810 -14.940 -12.475 1.00 0.00 N ATOM 0 H LYS A 14 2.997 -13.008 -10.916 1.00 0.00 H new ATOM 0 HA LYS A 14 3.076 -15.844 -11.008 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.994 -13.609 -10.656 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.497 -15.190 -10.092 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.336 -15.795 -12.550 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.057 -14.229 -12.864 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.868 -15.971 -11.327 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.390 -16.711 -12.842 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.500 -15.143 -14.124 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.107 -13.821 -13.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.462 -14.320 -12.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.769 -14.641 -11.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.150 -15.922 -12.527 1.00 0.00 H new ATOM 190 N GLU A 15 3.447 -14.502 -8.026 1.00 0.00 N ATOM 191 CA GLU A 15 3.331 -14.780 -6.605 1.00 0.00 C ATOM 192 C GLU A 15 1.891 -15.164 -6.255 1.00 0.00 C ATOM 193 O GLU A 15 1.662 -16.126 -5.524 1.00 0.00 O ATOM 194 CB GLU A 15 3.797 -13.585 -5.772 1.00 0.00 C ATOM 195 CG GLU A 15 5.273 -13.276 -6.033 1.00 0.00 C ATOM 196 CD GLU A 15 6.009 -14.515 -6.548 1.00 0.00 C ATOM 197 OE1 GLU A 15 6.079 -15.495 -5.774 1.00 0.00 O ATOM 198 OE2 GLU A 15 6.484 -14.455 -7.702 1.00 0.00 O ATOM 0 H GLU A 15 3.724 -13.547 -8.253 1.00 0.00 H new ATOM 0 HA GLU A 15 3.980 -15.622 -6.366 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.191 -12.711 -6.012 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.648 -13.795 -4.713 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.356 -12.470 -6.762 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.743 -12.925 -5.114 1.00 0.00 H new ATOM 205 N LEU A 16 0.959 -14.392 -6.795 1.00 0.00 N ATOM 206 CA LEU A 16 -0.451 -14.639 -6.549 1.00 0.00 C ATOM 207 C LEU A 16 -0.771 -16.102 -6.863 1.00 0.00 C ATOM 208 O LEU A 16 -1.047 -16.888 -5.959 1.00 0.00 O ATOM 209 CB LEU A 16 -1.313 -13.641 -7.325 1.00 0.00 C ATOM 210 CG LEU A 16 -1.419 -12.237 -6.725 1.00 0.00 C ATOM 211 CD1 LEU A 16 -2.135 -12.272 -5.373 1.00 0.00 C ATOM 212 CD2 LEU A 16 -0.043 -11.577 -6.628 1.00 0.00 C ATOM 0 H LEU A 16 1.153 -13.595 -7.402 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.688 -14.479 -5.497 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.912 -13.554 -8.335 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.318 -14.053 -7.415 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.023 -11.624 -7.394 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.197 -11.262 -4.968 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.140 -12.673 -5.504 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.578 -12.906 -4.683 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.147 -10.581 -6.198 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.606 -12.180 -5.993 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.394 -11.499 -7.623 1.00 0.00 H new ATOM 224 N GLN A 17 -0.723 -16.422 -8.148 1.00 0.00 N ATOM 225 CA GLN A 17 -1.004 -17.777 -8.592 1.00 0.00 C ATOM 226 C GLN A 17 -0.244 -18.787 -7.730 1.00 0.00 C ATOM 227 O GLN A 17 -0.750 -19.872 -7.447 1.00 0.00 O ATOM 228 CB GLN A 17 -0.658 -17.951 -10.073 1.00 0.00 C ATOM 229 CG GLN A 17 0.856 -18.019 -10.278 1.00 0.00 C ATOM 230 CD GLN A 17 1.197 -18.467 -11.701 1.00 0.00 C ATOM 231 OE1 GLN A 17 1.411 -19.636 -11.977 1.00 0.00 O ATOM 232 NE2 GLN A 17 1.235 -17.475 -12.586 1.00 0.00 N ATOM 0 H GLN A 17 -0.494 -15.767 -8.895 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.072 -17.962 -8.477 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -1.121 -18.861 -10.454 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -1.069 -17.120 -10.646 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.297 -17.041 -10.085 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.293 -18.713 -9.560 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.046 -16.518 -12.288 1.00 0.00 H new ATOM 0 HE22 GLN A 17 1.453 -17.671 -13.563 1.00 0.00 H new ATOM 241 N LYS A 18 0.959 -18.394 -7.336 1.00 0.00 N ATOM 242 CA LYS A 18 1.793 -19.251 -6.511 1.00 0.00 C ATOM 243 C LYS A 18 1.144 -19.417 -5.135 1.00 0.00 C ATOM 244 O LYS A 18 0.971 -20.537 -4.658 1.00 0.00 O ATOM 245 CB LYS A 18 3.224 -18.713 -6.455 1.00 0.00 C ATOM 246 CG LYS A 18 4.031 -19.173 -7.670 1.00 0.00 C ATOM 247 CD LYS A 18 5.533 -19.020 -7.421 1.00 0.00 C ATOM 248 CE LYS A 18 6.142 -17.983 -8.367 1.00 0.00 C ATOM 249 NZ LYS A 18 6.942 -18.649 -9.420 1.00 0.00 N ATOM 0 H LYS A 18 1.376 -17.494 -7.573 1.00 0.00 H new ATOM 0 HA LYS A 18 1.868 -20.246 -6.950 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.205 -17.624 -6.418 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.709 -19.055 -5.541 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.800 -20.215 -7.891 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.743 -18.590 -8.545 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.705 -18.720 -6.387 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.028 -19.981 -7.561 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.350 -17.390 -8.824 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.772 -17.294 -7.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.348 -17.931 -10.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.709 -19.196 -8.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.331 -19.288 -9.968 1.00 0.00 H new ATOM 263 N LEU A 19 0.802 -18.285 -4.538 1.00 0.00 N ATOM 264 CA LEU A 19 0.176 -18.291 -3.226 1.00 0.00 C ATOM 265 C LEU A 19 -1.126 -19.093 -3.291 1.00 0.00 C ATOM 266 O LEU A 19 -1.327 -20.020 -2.509 1.00 0.00 O ATOM 267 CB LEU A 19 -0.008 -16.861 -2.714 1.00 0.00 C ATOM 268 CG LEU A 19 -0.893 -16.700 -1.476 1.00 0.00 C ATOM 269 CD1 LEU A 19 -0.176 -17.201 -0.221 1.00 0.00 C ATOM 270 CD2 LEU A 19 -1.369 -15.254 -1.327 1.00 0.00 C ATOM 0 H LEU A 19 0.946 -17.358 -4.938 1.00 0.00 H new ATOM 0 HA LEU A 19 0.820 -18.785 -2.499 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.975 -16.447 -2.490 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.431 -16.260 -3.519 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.781 -17.319 -1.607 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.827 -17.075 0.644 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.070 -18.256 -0.339 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.740 -16.629 -0.072 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.996 -15.167 -0.440 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.506 -14.595 -1.228 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.944 -14.968 -2.207 1.00 0.00 H new ATOM 282 N HIS A 20 -1.975 -18.706 -4.231 1.00 0.00 N ATOM 283 CA HIS A 20 -3.252 -19.377 -4.408 1.00 0.00 C ATOM 284 C HIS A 20 -3.015 -20.855 -4.725 1.00 0.00 C ATOM 285 O HIS A 20 -3.541 -21.732 -4.041 1.00 0.00 O ATOM 286 CB HIS A 20 -4.094 -18.671 -5.472 1.00 0.00 C ATOM 287 CG HIS A 20 -4.473 -17.253 -5.115 1.00 0.00 C ATOM 288 ND1 HIS A 20 -5.778 -16.794 -5.150 1.00 0.00 N ATOM 289 CD2 HIS A 20 -3.704 -16.200 -4.714 1.00 0.00 C ATOM 290 CE1 HIS A 20 -5.783 -15.520 -4.786 1.00 0.00 C ATOM 291 NE2 HIS A 20 -4.497 -15.154 -4.516 1.00 0.00 N ATOM 0 H HIS A 20 -1.804 -17.936 -4.878 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.825 -19.326 -3.482 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.541 -18.663 -6.411 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -5.003 -19.247 -5.642 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.632 -16.215 -4.580 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -6.652 -14.883 -4.715 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -4.194 -14.229 -4.212 1.00 0.00 H new ATOM 299 N CYS A 21 -2.222 -21.086 -5.761 1.00 0.00 N ATOM 300 CA CYS A 21 -1.909 -22.442 -6.177 1.00 0.00 C ATOM 301 C CYS A 21 -1.521 -23.247 -4.935 1.00 0.00 C ATOM 302 O CYS A 21 -2.270 -24.118 -4.496 1.00 0.00 O ATOM 303 CB CYS A 21 -0.811 -22.469 -7.241 1.00 0.00 C ATOM 304 SG CYS A 21 -0.409 -24.199 -7.683 1.00 0.00 S ATOM 0 H CYS A 21 -1.787 -20.356 -6.325 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.785 -22.893 -6.643 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.139 -21.925 -8.127 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.080 -21.964 -6.869 1.00 0.00 H new ATOM 0 HG CYS A 21 0.523 -24.210 -8.589 1.00 0.00 H new ATOM 310 N ALA A 22 -0.349 -22.928 -4.405 1.00 0.00 N ATOM 311 CA ALA A 22 0.148 -23.610 -3.222 1.00 0.00 C ATOM 312 C ALA A 22 -0.975 -23.715 -2.189 1.00 0.00 C ATOM 313 O ALA A 22 -1.273 -24.803 -1.699 1.00 0.00 O ATOM 314 CB ALA A 22 1.371 -22.868 -2.681 1.00 0.00 C ATOM 0 H ALA A 22 0.271 -22.206 -4.773 1.00 0.00 H new ATOM 0 HA ALA A 22 0.464 -24.624 -3.468 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.744 -23.380 -1.794 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.151 -22.848 -3.443 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.091 -21.847 -2.421 1.00 0.00 H new ATOM 320 N PHE A 23 -1.567 -22.569 -1.887 1.00 0.00 N ATOM 321 CA PHE A 23 -2.651 -22.518 -0.921 1.00 0.00 C ATOM 322 C PHE A 23 -3.737 -23.541 -1.260 1.00 0.00 C ATOM 323 O PHE A 23 -4.400 -24.067 -0.368 1.00 0.00 O ATOM 324 CB PHE A 23 -3.251 -21.112 -0.995 1.00 0.00 C ATOM 325 CG PHE A 23 -4.634 -20.991 -0.352 1.00 0.00 C ATOM 326 CD1 PHE A 23 -5.746 -21.311 -1.066 1.00 0.00 C ATOM 327 CD2 PHE A 23 -4.751 -20.563 0.934 1.00 0.00 C ATOM 328 CE1 PHE A 23 -7.030 -21.198 -0.469 1.00 0.00 C ATOM 329 CE2 PHE A 23 -6.035 -20.450 1.530 1.00 0.00 C ATOM 330 CZ PHE A 23 -7.147 -20.770 0.816 1.00 0.00 C ATOM 0 H PHE A 23 -1.316 -21.668 -2.294 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.272 -22.747 0.075 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.572 -20.412 -0.507 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.320 -20.812 -2.041 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.653 -21.651 -2.087 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.868 -20.309 1.501 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.913 -21.452 -1.036 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.128 -20.110 2.551 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.123 -20.684 1.270 1.00 0.00 H new ATOM 340 N ALA A 24 -3.885 -23.792 -2.553 1.00 0.00 N ATOM 341 CA ALA A 24 -4.879 -24.743 -3.021 1.00 0.00 C ATOM 342 C ALA A 24 -4.283 -26.152 -2.995 1.00 0.00 C ATOM 343 O ALA A 24 -4.842 -27.054 -2.373 1.00 0.00 O ATOM 344 CB ALA A 24 -5.355 -24.337 -4.417 1.00 0.00 C ATOM 0 H ALA A 24 -3.333 -23.353 -3.290 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.750 -24.742 -2.366 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.101 -25.050 -4.769 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.796 -23.341 -4.376 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.508 -24.330 -5.103 1.00 0.00 H new ATOM 350 N SER A 25 -3.157 -26.296 -3.677 1.00 0.00 N ATOM 351 CA SER A 25 -2.479 -27.580 -3.740 1.00 0.00 C ATOM 352 C SER A 25 -2.249 -28.120 -2.327 1.00 0.00 C ATOM 353 O SER A 25 -2.594 -29.263 -2.031 1.00 0.00 O ATOM 354 CB SER A 25 -1.150 -27.465 -4.488 1.00 0.00 C ATOM 355 OG SER A 25 -0.969 -28.526 -5.422 1.00 0.00 O ATOM 0 H SER A 25 -2.697 -25.545 -4.191 1.00 0.00 H new ATOM 0 HA SER A 25 -3.114 -28.276 -4.289 1.00 0.00 H new ATOM 0 HB2 SER A 25 -1.111 -26.510 -5.012 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.329 -27.469 -3.771 1.00 0.00 H new ATOM 0 HG SER A 25 -0.110 -28.415 -5.880 1.00 0.00 H new ATOM 361 N LEU A 26 -1.667 -27.272 -1.492 1.00 0.00 N ATOM 362 CA LEU A 26 -1.386 -27.649 -0.117 1.00 0.00 C ATOM 363 C LEU A 26 -2.649 -27.464 0.726 1.00 0.00 C ATOM 364 O LEU A 26 -3.448 -26.566 0.466 1.00 0.00 O ATOM 365 CB LEU A 26 -0.175 -26.879 0.413 1.00 0.00 C ATOM 366 CG LEU A 26 1.187 -27.309 -0.136 1.00 0.00 C ATOM 367 CD1 LEU A 26 2.124 -26.108 -0.280 1.00 0.00 C ATOM 368 CD2 LEU A 26 1.801 -28.415 0.724 1.00 0.00 C ATOM 0 H LEU A 26 -1.382 -26.325 -1.741 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.115 -28.703 -0.059 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.316 -25.821 0.191 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.154 -26.977 1.498 1.00 0.00 H new ATOM 0 HG LEU A 26 1.038 -27.723 -1.133 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.085 -26.441 -0.672 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.684 -25.383 -0.965 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.271 -25.643 0.695 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.768 -28.702 0.312 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.934 -28.052 1.743 1.00 0.00 H new ATOM 0 HD23 LEU A 26 1.138 -29.281 0.731 1.00 0.00 H new ATOM 380 N PRO A 27 -2.795 -28.353 1.745 1.00 0.00 N ATOM 381 CA PRO A 27 -3.947 -28.297 2.628 1.00 0.00 C ATOM 382 C PRO A 27 -3.827 -27.132 3.614 1.00 0.00 C ATOM 383 O PRO A 27 -2.721 -26.728 3.970 1.00 0.00 O ATOM 384 CB PRO A 27 -3.985 -29.653 3.313 1.00 0.00 C ATOM 385 CG PRO A 27 -2.596 -30.246 3.140 1.00 0.00 C ATOM 386 CD PRO A 27 -1.869 -29.430 2.084 1.00 0.00 C ATOM 0 HA PRO A 27 -4.878 -28.110 2.093 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -4.237 -29.551 4.368 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -4.743 -30.296 2.865 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -2.051 -30.222 4.083 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -2.662 -31.291 2.836 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.927 -29.037 2.467 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.630 -30.036 1.210 1.00 0.00 H new ATOM 394 N LYS A 28 -4.980 -26.627 4.027 1.00 0.00 N ATOM 395 CA LYS A 28 -5.018 -25.517 4.964 1.00 0.00 C ATOM 396 C LYS A 28 -5.116 -26.063 6.390 1.00 0.00 C ATOM 397 O LYS A 28 -5.130 -25.297 7.352 1.00 0.00 O ATOM 398 CB LYS A 28 -6.142 -24.545 4.599 1.00 0.00 C ATOM 399 CG LYS A 28 -5.858 -23.857 3.262 1.00 0.00 C ATOM 400 CD LYS A 28 -6.239 -24.761 2.088 1.00 0.00 C ATOM 401 CE LYS A 28 -7.086 -24.002 1.064 1.00 0.00 C ATOM 402 NZ LYS A 28 -8.082 -24.906 0.445 1.00 0.00 N ATOM 0 H LYS A 28 -5.895 -26.966 3.730 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.096 -24.938 4.906 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -7.088 -25.083 4.542 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.248 -23.795 5.383 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.418 -22.924 3.203 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.801 -23.599 3.199 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.337 -25.141 1.609 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.793 -25.625 2.455 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.594 -23.169 1.549 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -6.442 -23.578 0.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.649 -24.376 -0.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.591 -25.687 -0.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.707 -25.291 1.182 1.00 0.00 H new ATOM 416 N HIS A 29 -5.181 -27.383 6.481 1.00 0.00 N ATOM 417 CA HIS A 29 -5.278 -28.040 7.773 1.00 0.00 C ATOM 418 C HIS A 29 -3.880 -28.439 8.252 1.00 0.00 C ATOM 419 O HIS A 29 -3.742 -29.206 9.203 1.00 0.00 O ATOM 420 CB HIS A 29 -6.243 -29.225 7.709 1.00 0.00 C ATOM 421 CG HIS A 29 -5.673 -30.447 7.028 1.00 0.00 C ATOM 422 ND1 HIS A 29 -5.999 -30.803 5.732 1.00 0.00 N ATOM 423 CD2 HIS A 29 -4.794 -31.388 7.477 1.00 0.00 C ATOM 424 CE1 HIS A 29 -5.342 -31.911 5.424 1.00 0.00 C ATOM 425 NE2 HIS A 29 -4.596 -32.273 6.508 1.00 0.00 N ATOM 0 H HIS A 29 -5.168 -28.015 5.681 1.00 0.00 H new ATOM 0 HA HIS A 29 -5.692 -27.348 8.506 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -6.541 -29.493 8.723 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -7.146 -28.917 7.182 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -4.337 -31.409 8.455 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -5.388 -32.436 4.481 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -3.987 -33.089 6.564 1.00 0.00 H new ATOM 433 N LYS A 30 -2.880 -27.901 7.570 1.00 0.00 N ATOM 434 CA LYS A 30 -1.498 -28.191 7.913 1.00 0.00 C ATOM 435 C LYS A 30 -0.995 -27.146 8.911 1.00 0.00 C ATOM 436 O LYS A 30 -1.623 -26.104 9.094 1.00 0.00 O ATOM 437 CB LYS A 30 -0.643 -28.296 6.649 1.00 0.00 C ATOM 438 CG LYS A 30 -0.235 -29.746 6.382 1.00 0.00 C ATOM 439 CD LYS A 30 1.040 -29.811 5.539 1.00 0.00 C ATOM 440 CE LYS A 30 1.615 -31.228 5.521 1.00 0.00 C ATOM 441 NZ LYS A 30 3.017 -31.226 5.996 1.00 0.00 N ATOM 0 H LYS A 30 -2.999 -27.266 6.781 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.422 -29.162 8.402 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.200 -27.908 5.796 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.248 -27.678 6.756 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.076 -30.263 7.328 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.043 -30.266 5.867 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.823 -29.490 4.520 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.781 -29.119 5.940 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.012 -31.879 6.153 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.568 -31.633 4.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.475 -32.120 5.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.529 -30.431 5.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.033 -31.125 7.031 1.00 0.00 H new ATOM 455 N PRO A 31 0.162 -27.470 9.547 1.00 0.00 N ATOM 456 CA PRO A 31 0.757 -26.571 10.522 1.00 0.00 C ATOM 457 C PRO A 31 1.428 -25.381 9.834 1.00 0.00 C ATOM 458 O PRO A 31 0.875 -24.282 9.807 1.00 0.00 O ATOM 459 CB PRO A 31 1.735 -27.432 11.306 1.00 0.00 C ATOM 460 CG PRO A 31 1.993 -28.658 10.445 1.00 0.00 C ATOM 461 CD PRO A 31 0.933 -28.695 9.356 1.00 0.00 C ATOM 0 HA PRO A 31 0.018 -26.124 11.187 1.00 0.00 H new ATOM 0 HB2 PRO A 31 2.661 -26.891 11.503 1.00 0.00 H new ATOM 0 HB3 PRO A 31 1.319 -27.714 12.273 1.00 0.00 H new ATOM 0 HG2 PRO A 31 2.990 -28.613 10.006 1.00 0.00 H new ATOM 0 HG3 PRO A 31 1.951 -29.564 11.049 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.385 -28.728 8.365 1.00 0.00 H new ATOM 0 HD3 PRO A 31 0.302 -29.579 9.448 1.00 0.00 H new ATOM 469 N GLY A 32 2.609 -25.640 9.293 1.00 0.00 N ATOM 470 CA GLY A 32 3.361 -24.603 8.606 1.00 0.00 C ATOM 471 C GLY A 32 2.839 -24.400 7.182 1.00 0.00 C ATOM 472 O GLY A 32 3.613 -24.408 6.227 1.00 0.00 O ATOM 0 H GLY A 32 3.064 -26.553 9.316 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.288 -23.668 9.161 1.00 0.00 H new ATOM 0 HA3 GLY A 32 4.416 -24.874 8.575 1.00 0.00 H new ATOM 476 N PHE A 33 1.530 -24.222 7.086 1.00 0.00 N ATOM 477 CA PHE A 33 0.895 -24.017 5.795 1.00 0.00 C ATOM 478 C PHE A 33 1.567 -22.876 5.029 1.00 0.00 C ATOM 479 O PHE A 33 1.701 -22.937 3.808 1.00 0.00 O ATOM 480 CB PHE A 33 -0.563 -23.644 6.068 1.00 0.00 C ATOM 481 CG PHE A 33 -1.354 -23.267 4.813 1.00 0.00 C ATOM 482 CD1 PHE A 33 -1.552 -24.187 3.832 1.00 0.00 C ATOM 483 CD2 PHE A 33 -1.859 -22.011 4.679 1.00 0.00 C ATOM 484 CE1 PHE A 33 -2.286 -23.838 2.668 1.00 0.00 C ATOM 485 CE2 PHE A 33 -2.592 -21.661 3.515 1.00 0.00 C ATOM 486 CZ PHE A 33 -2.791 -22.582 2.534 1.00 0.00 C ATOM 0 H PHE A 33 0.891 -24.215 7.881 1.00 0.00 H new ATOM 0 HA PHE A 33 0.977 -24.921 5.192 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.057 -24.483 6.558 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.589 -22.808 6.766 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -1.151 -25.184 3.938 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.702 -21.280 5.458 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.443 -24.569 1.889 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -2.992 -20.663 3.408 1.00 0.00 H new ATOM 0 HZ PHE A 33 -3.350 -22.316 1.649 1.00 0.00 H new ATOM 496 N TRP A 34 1.973 -21.861 5.778 1.00 0.00 N ATOM 497 CA TRP A 34 2.627 -20.708 5.185 1.00 0.00 C ATOM 498 C TRP A 34 3.991 -21.157 4.658 1.00 0.00 C ATOM 499 O TRP A 34 4.350 -20.860 3.520 1.00 0.00 O ATOM 500 CB TRP A 34 2.724 -19.556 6.188 1.00 0.00 C ATOM 501 CG TRP A 34 1.384 -18.887 6.498 1.00 0.00 C ATOM 502 CD1 TRP A 34 0.822 -18.681 7.697 1.00 0.00 C ATOM 503 CD2 TRP A 34 0.454 -18.340 5.540 1.00 0.00 C ATOM 504 NE1 TRP A 34 -0.397 -18.044 7.582 1.00 0.00 N ATOM 505 CE2 TRP A 34 -0.628 -17.830 6.229 1.00 0.00 C ATOM 506 CE3 TRP A 34 0.524 -18.278 4.137 1.00 0.00 C ATOM 507 CZ2 TRP A 34 -1.721 -17.222 5.599 1.00 0.00 C ATOM 508 CZ3 TRP A 34 -0.576 -17.667 3.522 1.00 0.00 C ATOM 509 CH2 TRP A 34 -1.672 -17.149 4.201 1.00 0.00 C ATOM 0 H TRP A 34 1.861 -21.814 6.791 1.00 0.00 H new ATOM 0 HA TRP A 34 2.042 -20.320 4.351 1.00 0.00 H new ATOM 0 HB2 TRP A 34 3.154 -19.931 7.116 1.00 0.00 H new ATOM 0 HB3 TRP A 34 3.412 -18.805 5.798 1.00 0.00 H new ATOM 0 HD1 TRP A 34 1.267 -18.976 8.636 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -1.015 -17.779 8.349 1.00 0.00 H new ATOM 0 HE3 TRP A 34 1.360 -18.671 3.578 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -2.556 -16.831 6.161 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -0.572 -17.593 2.445 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -2.483 -16.692 3.653 1.00 0.00 H new ATOM 520 N SER A 35 4.715 -21.867 5.512 1.00 0.00 N ATOM 521 CA SER A 35 6.032 -22.361 5.146 1.00 0.00 C ATOM 522 C SER A 35 5.946 -23.172 3.852 1.00 0.00 C ATOM 523 O SER A 35 6.866 -23.144 3.035 1.00 0.00 O ATOM 524 CB SER A 35 6.632 -23.212 6.267 1.00 0.00 C ATOM 525 OG SER A 35 6.368 -24.600 6.082 1.00 0.00 O ATOM 0 H SER A 35 4.415 -22.112 6.456 1.00 0.00 H new ATOM 0 HA SER A 35 6.687 -21.504 4.987 1.00 0.00 H new ATOM 0 HB2 SER A 35 7.709 -23.050 6.308 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.224 -22.890 7.225 1.00 0.00 H new ATOM 0 HG SER A 35 5.401 -24.755 6.103 1.00 0.00 H new ATOM 531 N GLU A 36 4.833 -23.875 3.704 1.00 0.00 N ATOM 532 CA GLU A 36 4.615 -24.692 2.523 1.00 0.00 C ATOM 533 C GLU A 36 4.360 -23.804 1.303 1.00 0.00 C ATOM 534 O GLU A 36 5.147 -23.803 0.357 1.00 0.00 O ATOM 535 CB GLU A 36 3.459 -25.671 2.739 1.00 0.00 C ATOM 536 CG GLU A 36 3.775 -26.651 3.871 1.00 0.00 C ATOM 537 CD GLU A 36 2.743 -27.779 3.924 1.00 0.00 C ATOM 538 OE1 GLU A 36 1.557 -27.475 3.673 1.00 0.00 O ATOM 539 OE2 GLU A 36 3.163 -28.920 4.214 1.00 0.00 O ATOM 0 H GLU A 36 4.072 -23.896 4.383 1.00 0.00 H new ATOM 0 HA GLU A 36 5.515 -25.279 2.340 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.549 -25.119 2.975 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.268 -26.222 1.818 1.00 0.00 H new ATOM 0 HG2 GLU A 36 4.770 -27.071 3.726 1.00 0.00 H new ATOM 0 HG3 GLU A 36 3.788 -26.120 4.823 1.00 0.00 H new ATOM 546 N VAL A 37 3.259 -23.070 1.364 1.00 0.00 N ATOM 547 CA VAL A 37 2.891 -22.180 0.276 1.00 0.00 C ATOM 548 C VAL A 37 4.066 -21.251 -0.036 1.00 0.00 C ATOM 549 O VAL A 37 4.175 -20.735 -1.147 1.00 0.00 O ATOM 550 CB VAL A 37 1.609 -21.424 0.629 1.00 0.00 C ATOM 551 CG1 VAL A 37 0.553 -22.373 1.202 1.00 0.00 C ATOM 552 CG2 VAL A 37 1.898 -20.277 1.599 1.00 0.00 C ATOM 0 H VAL A 37 2.609 -23.073 2.150 1.00 0.00 H new ATOM 0 HA VAL A 37 2.678 -22.750 -0.628 1.00 0.00 H new ATOM 0 HB VAL A 37 1.210 -20.994 -0.290 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -0.348 -21.810 1.445 1.00 0.00 H new ATOM 0 HG12 VAL A 37 0.315 -23.140 0.465 1.00 0.00 H new ATOM 0 HG13 VAL A 37 0.940 -22.845 2.105 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.970 -19.756 1.833 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.332 -20.676 2.516 1.00 0.00 H new ATOM 0 HG23 VAL A 37 2.599 -19.580 1.140 1.00 0.00 H new ATOM 562 N ALA A 38 4.915 -21.066 0.964 1.00 0.00 N ATOM 563 CA ALA A 38 6.078 -20.209 0.810 1.00 0.00 C ATOM 564 C ALA A 38 7.128 -20.928 -0.040 1.00 0.00 C ATOM 565 O ALA A 38 7.981 -20.287 -0.652 1.00 0.00 O ATOM 566 CB ALA A 38 6.612 -19.819 2.190 1.00 0.00 C ATOM 0 H ALA A 38 4.821 -21.495 1.884 1.00 0.00 H new ATOM 0 HA ALA A 38 5.810 -19.288 0.292 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.485 -19.176 2.074 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.838 -19.285 2.742 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.894 -20.718 2.738 1.00 0.00 H new ATOM 572 N ALA A 39 7.031 -22.249 -0.050 1.00 0.00 N ATOM 573 CA ALA A 39 7.961 -23.062 -0.814 1.00 0.00 C ATOM 574 C ALA A 39 7.836 -22.713 -2.299 1.00 0.00 C ATOM 575 O ALA A 39 8.821 -22.349 -2.940 1.00 0.00 O ATOM 576 CB ALA A 39 7.692 -24.542 -0.539 1.00 0.00 C ATOM 0 H ALA A 39 6.322 -22.777 0.459 1.00 0.00 H new ATOM 0 HA ALA A 39 8.988 -22.856 -0.512 1.00 0.00 H new ATOM 0 HB1 ALA A 39 8.390 -25.151 -1.113 1.00 0.00 H new ATOM 0 HB2 ALA A 39 7.823 -24.744 0.524 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.671 -24.787 -0.832 1.00 0.00 H new ATOM 582 N ALA A 40 6.617 -22.837 -2.802 1.00 0.00 N ATOM 583 CA ALA A 40 6.350 -22.539 -4.199 1.00 0.00 C ATOM 584 C ALA A 40 6.339 -21.022 -4.400 1.00 0.00 C ATOM 585 O ALA A 40 6.570 -20.538 -5.507 1.00 0.00 O ATOM 586 CB ALA A 40 5.031 -23.192 -4.618 1.00 0.00 C ATOM 0 H ALA A 40 5.803 -23.140 -2.267 1.00 0.00 H new ATOM 0 HA ALA A 40 7.134 -22.950 -4.835 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.831 -22.968 -5.666 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.101 -24.272 -4.484 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.220 -22.802 -4.003 1.00 0.00 H new ATOM 592 N VAL A 41 6.070 -20.315 -3.312 1.00 0.00 N ATOM 593 CA VAL A 41 6.026 -18.864 -3.355 1.00 0.00 C ATOM 594 C VAL A 41 7.387 -18.304 -2.937 1.00 0.00 C ATOM 595 O VAL A 41 7.534 -17.098 -2.745 1.00 0.00 O ATOM 596 CB VAL A 41 4.876 -18.349 -2.487 1.00 0.00 C ATOM 597 CG1 VAL A 41 4.897 -16.822 -2.399 1.00 0.00 C ATOM 598 CG2 VAL A 41 3.528 -18.850 -3.010 1.00 0.00 C ATOM 0 H VAL A 41 5.880 -20.721 -2.396 1.00 0.00 H new ATOM 0 HA VAL A 41 5.830 -18.518 -4.370 1.00 0.00 H new ATOM 0 HB VAL A 41 5.013 -18.744 -1.480 1.00 0.00 H new ATOM 0 HG11 VAL A 41 4.069 -16.482 -1.776 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.840 -16.496 -1.959 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.797 -16.399 -3.398 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.727 -18.470 -2.375 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.380 -18.498 -4.031 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.515 -19.940 -2.997 1.00 0.00 H new ATOM 608 N GLY A 42 8.348 -19.207 -2.809 1.00 0.00 N ATOM 609 CA GLY A 42 9.692 -18.819 -2.417 1.00 0.00 C ATOM 610 C GLY A 42 9.950 -17.344 -2.729 1.00 0.00 C ATOM 611 O GLY A 42 10.544 -16.629 -1.923 1.00 0.00 O ATOM 0 H GLY A 42 8.222 -20.206 -2.970 1.00 0.00 H new ATOM 0 HA2 GLY A 42 9.830 -18.998 -1.351 1.00 0.00 H new ATOM 0 HA3 GLY A 42 10.420 -19.438 -2.941 1.00 0.00 H new ATOM 615 N SER A 43 9.490 -16.931 -3.901 1.00 0.00 N ATOM 616 CA SER A 43 9.663 -15.554 -4.330 1.00 0.00 C ATOM 617 C SER A 43 9.456 -14.607 -3.146 1.00 0.00 C ATOM 618 O SER A 43 10.024 -13.516 -3.113 1.00 0.00 O ATOM 619 CB SER A 43 8.697 -15.204 -5.464 1.00 0.00 C ATOM 620 OG SER A 43 9.365 -14.595 -6.566 1.00 0.00 O ATOM 0 H SER A 43 8.998 -17.526 -4.567 1.00 0.00 H new ATOM 0 HA SER A 43 10.679 -15.439 -4.706 1.00 0.00 H new ATOM 0 HB2 SER A 43 8.191 -16.109 -5.802 1.00 0.00 H new ATOM 0 HB3 SER A 43 7.927 -14.530 -5.089 1.00 0.00 H new ATOM 0 HG SER A 43 8.717 -14.094 -7.105 1.00 0.00 H new ATOM 626 N ARG A 44 8.642 -15.059 -2.204 1.00 0.00 N ATOM 627 CA ARG A 44 8.354 -14.265 -1.021 1.00 0.00 C ATOM 628 C ARG A 44 8.488 -15.123 0.239 1.00 0.00 C ATOM 629 O ARG A 44 8.867 -16.290 0.162 1.00 0.00 O ATOM 630 CB ARG A 44 6.942 -13.679 -1.082 1.00 0.00 C ATOM 631 CG ARG A 44 6.719 -12.920 -2.392 1.00 0.00 C ATOM 632 CD ARG A 44 6.691 -11.410 -2.152 1.00 0.00 C ATOM 633 NE ARG A 44 6.302 -10.707 -3.396 1.00 0.00 N ATOM 634 CZ ARG A 44 6.446 -9.389 -3.590 1.00 0.00 C ATOM 635 NH1 ARG A 44 6.971 -8.623 -2.625 1.00 0.00 N ATOM 636 NH2 ARG A 44 6.066 -8.838 -4.751 1.00 0.00 N ATOM 0 H ARG A 44 8.173 -15.964 -2.235 1.00 0.00 H new ATOM 0 HA ARG A 44 9.074 -13.447 -0.987 1.00 0.00 H new ATOM 0 HB2 ARG A 44 6.208 -14.480 -0.992 1.00 0.00 H new ATOM 0 HB3 ARG A 44 6.786 -13.008 -0.238 1.00 0.00 H new ATOM 0 HG2 ARG A 44 7.512 -13.165 -3.098 1.00 0.00 H new ATOM 0 HG3 ARG A 44 5.780 -13.237 -2.845 1.00 0.00 H new ATOM 0 HD2 ARG A 44 5.986 -11.173 -1.355 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.672 -11.068 -1.822 1.00 0.00 H new ATOM 0 HE ARG A 44 5.899 -11.261 -4.152 1.00 0.00 H new ATOM 0 HH11 ARG A 44 7.261 -9.043 -1.742 1.00 0.00 H new ATOM 0 HH12 ARG A 44 7.080 -7.620 -2.773 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.667 -9.422 -5.486 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.175 -7.835 -4.899 1.00 0.00 H new ATOM 650 N SER A 45 8.170 -14.510 1.370 1.00 0.00 N ATOM 651 CA SER A 45 8.251 -15.203 2.645 1.00 0.00 C ATOM 652 C SER A 45 6.881 -15.771 3.019 1.00 0.00 C ATOM 653 O SER A 45 5.861 -15.355 2.471 1.00 0.00 O ATOM 654 CB SER A 45 8.758 -14.270 3.747 1.00 0.00 C ATOM 655 OG SER A 45 9.263 -13.047 3.220 1.00 0.00 O ATOM 0 H SER A 45 7.856 -13.541 1.430 1.00 0.00 H new ATOM 0 HA SER A 45 8.962 -16.023 2.545 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.947 -14.057 4.443 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.542 -14.771 4.314 1.00 0.00 H new ATOM 0 HG SER A 45 9.575 -12.478 3.955 1.00 0.00 H new ATOM 661 N PRO A 46 6.902 -16.740 3.974 1.00 0.00 N ATOM 662 CA PRO A 46 5.674 -17.370 4.427 1.00 0.00 C ATOM 663 C PRO A 46 4.883 -16.434 5.345 1.00 0.00 C ATOM 664 O PRO A 46 3.658 -16.511 5.409 1.00 0.00 O ATOM 665 CB PRO A 46 6.120 -18.646 5.123 1.00 0.00 C ATOM 666 CG PRO A 46 7.594 -18.453 5.441 1.00 0.00 C ATOM 667 CD PRO A 46 8.090 -17.258 4.644 1.00 0.00 C ATOM 0 HA PRO A 46 4.991 -17.596 3.608 1.00 0.00 H new ATOM 0 HB2 PRO A 46 5.543 -18.817 6.032 1.00 0.00 H new ATOM 0 HB3 PRO A 46 5.969 -19.514 4.481 1.00 0.00 H new ATOM 0 HG2 PRO A 46 7.735 -18.285 6.509 1.00 0.00 H new ATOM 0 HG3 PRO A 46 8.161 -19.347 5.181 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.537 -16.506 5.295 1.00 0.00 H new ATOM 0 HD3 PRO A 46 8.854 -17.552 3.924 1.00 0.00 H new ATOM 675 N GLU A 47 5.618 -15.572 6.032 1.00 0.00 N ATOM 676 CA GLU A 47 5.001 -14.622 6.942 1.00 0.00 C ATOM 677 C GLU A 47 4.264 -13.536 6.157 1.00 0.00 C ATOM 678 O GLU A 47 3.355 -12.894 6.682 1.00 0.00 O ATOM 679 CB GLU A 47 6.042 -14.009 7.882 1.00 0.00 C ATOM 680 CG GLU A 47 6.577 -15.053 8.863 1.00 0.00 C ATOM 681 CD GLU A 47 6.696 -14.471 10.273 1.00 0.00 C ATOM 682 OE1 GLU A 47 7.464 -13.495 10.421 1.00 0.00 O ATOM 683 OE2 GLU A 47 6.017 -15.014 11.171 1.00 0.00 O ATOM 0 H GLU A 47 6.635 -15.512 5.977 1.00 0.00 H new ATOM 0 HA GLU A 47 4.274 -15.155 7.555 1.00 0.00 H new ATOM 0 HB2 GLU A 47 6.866 -13.597 7.299 1.00 0.00 H new ATOM 0 HB3 GLU A 47 5.596 -13.181 8.434 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.913 -15.917 8.877 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.552 -15.406 8.528 1.00 0.00 H new ATOM 690 N GLU A 48 4.682 -13.363 4.912 1.00 0.00 N ATOM 691 CA GLU A 48 4.072 -12.366 4.049 1.00 0.00 C ATOM 692 C GLU A 48 2.848 -12.952 3.343 1.00 0.00 C ATOM 693 O GLU A 48 1.863 -12.250 3.116 1.00 0.00 O ATOM 694 CB GLU A 48 5.083 -11.826 3.035 1.00 0.00 C ATOM 695 CG GLU A 48 6.259 -11.147 3.741 1.00 0.00 C ATOM 696 CD GLU A 48 5.846 -9.787 4.307 1.00 0.00 C ATOM 697 OE1 GLU A 48 4.620 -9.560 4.402 1.00 0.00 O ATOM 698 OE2 GLU A 48 6.765 -9.005 4.632 1.00 0.00 O ATOM 0 H GLU A 48 5.436 -13.897 4.480 1.00 0.00 H new ATOM 0 HA GLU A 48 3.745 -11.530 4.667 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.450 -12.642 2.412 1.00 0.00 H new ATOM 0 HB3 GLU A 48 4.593 -11.114 2.371 1.00 0.00 H new ATOM 0 HG2 GLU A 48 6.622 -11.785 4.547 1.00 0.00 H new ATOM 0 HG3 GLU A 48 7.084 -11.018 3.040 1.00 0.00 H new ATOM 705 N CYS A 49 2.949 -14.232 3.016 1.00 0.00 N ATOM 706 CA CYS A 49 1.861 -14.919 2.341 1.00 0.00 C ATOM 707 C CYS A 49 0.586 -14.724 3.163 1.00 0.00 C ATOM 708 O CYS A 49 -0.517 -14.751 2.619 1.00 0.00 O ATOM 709 CB CYS A 49 2.178 -16.400 2.122 1.00 0.00 C ATOM 710 SG CYS A 49 3.723 -16.574 1.157 1.00 0.00 S ATOM 0 H CYS A 49 3.767 -14.811 3.206 1.00 0.00 H new ATOM 0 HA CYS A 49 1.719 -14.494 1.347 1.00 0.00 H new ATOM 0 HB2 CYS A 49 2.281 -16.904 3.083 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.355 -16.883 1.596 1.00 0.00 H new ATOM 0 HG CYS A 49 4.718 -16.090 1.840 1.00 0.00 H new ATOM 716 N GLN A 50 0.779 -14.532 4.460 1.00 0.00 N ATOM 717 CA GLN A 50 -0.343 -14.333 5.362 1.00 0.00 C ATOM 718 C GLN A 50 -0.863 -12.898 5.253 1.00 0.00 C ATOM 719 O GLN A 50 -2.048 -12.681 5.006 1.00 0.00 O ATOM 720 CB GLN A 50 0.047 -14.666 6.803 1.00 0.00 C ATOM 721 CG GLN A 50 -1.081 -14.309 7.773 1.00 0.00 C ATOM 722 CD GLN A 50 -0.578 -13.378 8.879 1.00 0.00 C ATOM 723 OE1 GLN A 50 -0.532 -13.728 10.047 1.00 0.00 O ATOM 724 NE2 GLN A 50 -0.206 -12.177 8.447 1.00 0.00 N ATOM 0 H GLN A 50 1.695 -14.510 4.908 1.00 0.00 H new ATOM 0 HA GLN A 50 -1.144 -15.013 5.070 1.00 0.00 H new ATOM 0 HB2 GLN A 50 0.279 -15.728 6.885 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.951 -14.120 7.074 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -1.894 -13.828 7.230 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.487 -15.219 8.215 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -0.270 -11.949 7.455 1.00 0.00 H new ATOM 0 HE22 GLN A 50 0.144 -11.483 9.108 1.00 0.00 H new ATOM 733 N ARG A 51 0.049 -11.956 5.441 1.00 0.00 N ATOM 734 CA ARG A 51 -0.303 -10.548 5.367 1.00 0.00 C ATOM 735 C ARG A 51 -0.955 -10.234 4.019 1.00 0.00 C ATOM 736 O ARG A 51 -1.926 -9.481 3.955 1.00 0.00 O ATOM 737 CB ARG A 51 0.931 -9.661 5.547 1.00 0.00 C ATOM 738 CG ARG A 51 0.922 -8.980 6.917 1.00 0.00 C ATOM 739 CD ARG A 51 2.281 -9.115 7.605 1.00 0.00 C ATOM 740 NE ARG A 51 3.007 -7.826 7.549 1.00 0.00 N ATOM 741 CZ ARG A 51 4.072 -7.530 8.306 1.00 0.00 C ATOM 742 NH1 ARG A 51 4.542 -8.429 9.182 1.00 0.00 N ATOM 743 NH2 ARG A 51 4.667 -6.335 8.188 1.00 0.00 N ATOM 0 H ARG A 51 1.031 -12.140 5.644 1.00 0.00 H new ATOM 0 HA ARG A 51 -1.007 -10.340 6.173 1.00 0.00 H new ATOM 0 HB2 ARG A 51 1.834 -10.262 5.442 1.00 0.00 H new ATOM 0 HB3 ARG A 51 0.958 -8.906 4.762 1.00 0.00 H new ATOM 0 HG2 ARG A 51 0.672 -7.925 6.801 1.00 0.00 H new ATOM 0 HG3 ARG A 51 0.148 -9.424 7.543 1.00 0.00 H new ATOM 0 HD2 ARG A 51 2.144 -9.420 8.642 1.00 0.00 H new ATOM 0 HD3 ARG A 51 2.868 -9.894 7.119 1.00 0.00 H new ATOM 0 HE ARG A 51 2.676 -7.119 6.893 1.00 0.00 H new ATOM 0 HH11 ARG A 51 4.089 -9.338 9.272 1.00 0.00 H new ATOM 0 HH12 ARG A 51 5.353 -8.204 9.758 1.00 0.00 H new ATOM 0 HH21 ARG A 51 4.309 -5.651 7.522 1.00 0.00 H new ATOM 0 HH22 ARG A 51 5.478 -6.110 8.764 1.00 0.00 H new ATOM 757 N LYS A 52 -0.396 -10.828 2.974 1.00 0.00 N ATOM 758 CA LYS A 52 -0.912 -10.621 1.632 1.00 0.00 C ATOM 759 C LYS A 52 -2.343 -11.155 1.552 1.00 0.00 C ATOM 760 O LYS A 52 -3.277 -10.401 1.283 1.00 0.00 O ATOM 761 CB LYS A 52 0.032 -11.235 0.595 1.00 0.00 C ATOM 762 CG LYS A 52 -0.693 -11.479 -0.730 1.00 0.00 C ATOM 763 CD LYS A 52 -1.135 -10.160 -1.365 1.00 0.00 C ATOM 764 CE LYS A 52 -0.386 -9.903 -2.674 1.00 0.00 C ATOM 765 NZ LYS A 52 -1.283 -9.275 -3.670 1.00 0.00 N ATOM 0 H LYS A 52 0.409 -11.452 3.030 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.955 -9.557 1.401 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.881 -10.571 0.432 1.00 0.00 H new ATOM 0 HB3 LYS A 52 0.432 -12.176 0.974 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -0.035 -12.014 -1.415 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.562 -12.115 -0.561 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.208 -10.185 -1.555 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.953 -9.339 -0.671 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.471 -9.255 -2.488 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.003 -10.842 -3.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.968 -9.527 -4.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.255 -9.615 -3.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.257 -8.241 -3.557 1.00 0.00 H new