USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 452 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 43 ASN : amide:sc= 0.651 K(o=1.3,f=-7.8!) USER MOD Set 1.2: A 58 LYS NZ :NH3+ 165:sc= 0.684 (180deg=-0.0703) USER MOD Set 2.1: A 18 SER OG : rot 180:sc= 0.54 USER MOD Set 2.2: A 30 SER OG : rot 180:sc= 0 USER MOD Set 3.1: A 12 LYS NZ :NH3+ 167:sc= 0.582 (180deg=0) USER MOD Set 3.2: A 36 THR OG1 : rot -123:sc= 0.535 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 GLN : amide:sc= 0.303 K(o=0.3,f=-0.44) USER MOD Single : A 17 CYS SG : rot 104:sc= 0.791 USER MOD Single : A 20 THR OG1 : rot 78:sc= 1.36 USER MOD Single : A 22 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00622) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 HIS : no HD1:sc= -0.998 K(o=-1,f=-2.8) USER MOD Single : A 28 ASN : amide:sc= -1.01! C(o=-1!,f=-3.4!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.154 X(o=-0.15,f=-0.59) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 50 HIS : no HD1:sc= -0.359 X(o=-0.36,f=-0.014) USER MOD Single : A 59 SER OG : rot -92:sc= 0.0214 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 97 N ASN A 10 -0.810 1.134 6.637 1.00 0.00 N ATOM 98 CA ASN A 10 0.117 0.165 6.062 1.00 0.00 C ATOM 99 C ASN A 10 0.296 0.446 4.563 1.00 0.00 C ATOM 100 O ASN A 10 -0.373 1.328 4.009 1.00 0.00 O ATOM 101 CB ASN A 10 -0.399 -1.262 6.340 1.00 0.00 C ATOM 102 CG ASN A 10 0.209 -1.819 7.616 1.00 0.00 C ATOM 103 OD1 ASN A 10 1.358 -2.243 7.612 1.00 0.00 O ATOM 104 ND2 ASN A 10 -0.511 -1.801 8.724 1.00 0.00 N ATOM 0 HA ASN A 10 1.100 0.255 6.525 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -1.486 -1.250 6.425 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -0.152 -1.912 5.501 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.112 -2.144 9.597 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.466 -1.444 8.706 1.00 0.00 H new ATOM 111 N LEU A 11 1.136 -0.340 3.883 1.00 0.00 N ATOM 112 CA LEU A 11 1.326 -0.239 2.448 1.00 0.00 C ATOM 113 C LEU A 11 -0.013 -0.599 1.799 1.00 0.00 C ATOM 114 O LEU A 11 -0.742 -1.449 2.304 1.00 0.00 O ATOM 115 CB LEU A 11 2.500 -1.158 2.038 1.00 0.00 C ATOM 116 CG LEU A 11 2.540 -1.459 0.555 1.00 0.00 C ATOM 117 CD1 LEU A 11 2.896 -0.222 -0.258 1.00 0.00 C ATOM 118 CD2 LEU A 11 3.585 -2.536 0.295 1.00 0.00 C ATOM 0 H LEU A 11 1.702 -1.065 4.322 1.00 0.00 H new ATOM 0 HA LEU A 11 1.600 0.762 2.114 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.439 -0.688 2.331 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.427 -2.095 2.589 1.00 0.00 H new ATOM 0 HG LEU A 11 1.549 -1.796 0.250 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.915 -0.476 -1.318 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.151 0.554 -0.085 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.877 0.143 0.045 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.620 -2.759 -0.771 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.562 -2.182 0.624 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.322 -3.439 0.846 1.00 0.00 H new ATOM 130 N LYS A 12 -0.349 0.008 0.657 1.00 0.00 N ATOM 131 CA LYS A 12 -1.430 -0.476 -0.188 1.00 0.00 C ATOM 132 C LYS A 12 -0.869 -0.782 -1.562 1.00 0.00 C ATOM 133 O LYS A 12 0.107 -0.168 -2.006 1.00 0.00 O ATOM 134 CB LYS A 12 -2.597 0.516 -0.237 1.00 0.00 C ATOM 135 CG LYS A 12 -3.291 0.651 1.133 1.00 0.00 C ATOM 136 CD LYS A 12 -4.778 0.953 0.937 1.00 0.00 C ATOM 137 CE LYS A 12 -5.422 1.497 2.219 1.00 0.00 C ATOM 138 NZ LYS A 12 -6.282 0.522 2.920 1.00 0.00 N ATOM 0 H LYS A 12 0.119 0.841 0.300 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.844 -1.392 0.233 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.232 1.492 -0.557 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.322 0.187 -0.981 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.170 -0.270 1.704 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.822 1.448 1.711 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.899 1.679 0.133 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.296 0.045 0.627 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.635 1.825 2.898 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.016 2.377 1.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.502 0.875 3.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.165 0.392 2.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.785 -0.389 2.994 1.00 0.00 H new ATOM 152 N ALA A 13 -1.487 -1.745 -2.231 1.00 0.00 N ATOM 153 CA ALA A 13 -1.131 -2.179 -3.562 1.00 0.00 C ATOM 154 C ALA A 13 -2.428 -2.489 -4.287 1.00 0.00 C ATOM 155 O ALA A 13 -3.257 -3.248 -3.777 1.00 0.00 O ATOM 156 CB ALA A 13 -0.179 -3.372 -3.498 1.00 0.00 C ATOM 0 H ALA A 13 -2.277 -2.260 -1.842 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.592 -1.406 -4.110 1.00 0.00 H new ATOM 0 HB1 ALA A 13 0.079 -3.686 -4.509 1.00 0.00 H new ATOM 0 HB2 ALA A 13 0.727 -3.086 -2.964 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -0.663 -4.196 -2.974 1.00 0.00 H new ATOM 162 N GLN A 14 -2.634 -1.866 -5.445 1.00 0.00 N ATOM 163 CA GLN A 14 -3.814 -2.088 -6.253 1.00 0.00 C ATOM 164 C GLN A 14 -3.562 -3.329 -7.111 1.00 0.00 C ATOM 165 O GLN A 14 -2.493 -3.454 -7.721 1.00 0.00 O ATOM 166 CB GLN A 14 -4.083 -0.851 -7.123 1.00 0.00 C ATOM 167 CG GLN A 14 -5.480 -0.968 -7.756 1.00 0.00 C ATOM 168 CD GLN A 14 -5.787 0.132 -8.758 1.00 0.00 C ATOM 169 OE1 GLN A 14 -4.917 0.542 -9.522 1.00 0.00 O ATOM 170 NE2 GLN A 14 -7.023 0.585 -8.842 1.00 0.00 N ATOM 0 H GLN A 14 -1.981 -1.192 -5.844 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.694 -2.249 -5.631 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.020 0.054 -6.518 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.324 -0.768 -7.901 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.565 -1.935 -8.253 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -6.231 -0.948 -6.966 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.738 0.238 -8.203 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -7.264 1.282 -9.546 1.00 0.00 H new ATOM 179 N ALA A 15 -4.540 -4.230 -7.177 1.00 0.00 N ATOM 180 CA ALA A 15 -4.534 -5.349 -8.103 1.00 0.00 C ATOM 181 C ALA A 15 -4.625 -4.856 -9.557 1.00 0.00 C ATOM 182 O ALA A 15 -5.283 -3.855 -9.868 1.00 0.00 O ATOM 183 CB ALA A 15 -5.675 -6.298 -7.736 1.00 0.00 C ATOM 0 H ALA A 15 -5.366 -4.199 -6.580 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.594 -5.895 -8.024 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.681 -7.143 -8.425 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.533 -6.661 -6.718 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -6.625 -5.768 -7.804 1.00 0.00 H new ATOM 189 N LEU A 16 -3.961 -5.574 -10.461 1.00 0.00 N ATOM 190 CA LEU A 16 -3.861 -5.283 -11.892 1.00 0.00 C ATOM 191 C LEU A 16 -4.810 -6.148 -12.717 1.00 0.00 C ATOM 192 O LEU A 16 -5.082 -5.800 -13.866 1.00 0.00 O ATOM 193 CB LEU A 16 -2.445 -5.589 -12.413 1.00 0.00 C ATOM 194 CG LEU A 16 -1.293 -4.875 -11.701 1.00 0.00 C ATOM 195 CD1 LEU A 16 0.044 -5.321 -12.289 1.00 0.00 C ATOM 196 CD2 LEU A 16 -1.419 -3.357 -11.773 1.00 0.00 C ATOM 0 H LEU A 16 -3.451 -6.419 -10.203 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.112 -4.228 -12.000 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.278 -6.664 -12.341 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.406 -5.331 -13.471 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.340 -5.153 -10.648 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.857 -4.807 -11.776 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.157 -6.398 -12.161 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.074 -5.077 -13.351 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.578 -2.897 -11.254 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.418 -3.041 -12.816 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.351 -3.046 -11.301 1.00 0.00 H new ATOM 208 N CYS A 17 -5.269 -7.269 -12.161 1.00 0.00 N ATOM 209 CA CYS A 17 -6.034 -8.335 -12.795 1.00 0.00 C ATOM 210 C CYS A 17 -6.804 -9.089 -11.701 1.00 0.00 C ATOM 211 O CYS A 17 -6.604 -8.805 -10.518 1.00 0.00 O ATOM 212 CB CYS A 17 -5.076 -9.273 -13.547 1.00 0.00 C ATOM 213 SG CYS A 17 -3.568 -9.656 -12.601 1.00 0.00 S ATOM 0 H CYS A 17 -5.100 -7.468 -11.175 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.743 -7.930 -13.517 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.596 -10.201 -13.783 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.797 -8.814 -14.495 1.00 0.00 H new ATOM 0 HG CYS A 17 -3.655 -10.858 -12.114 1.00 0.00 H new ATOM 219 N SER A 18 -7.669 -10.036 -12.075 1.00 0.00 N ATOM 220 CA SER A 18 -8.465 -10.800 -11.121 1.00 0.00 C ATOM 221 C SER A 18 -7.835 -12.168 -10.852 1.00 0.00 C ATOM 222 O SER A 18 -7.248 -12.783 -11.755 1.00 0.00 O ATOM 223 CB SER A 18 -9.895 -10.954 -11.649 1.00 0.00 C ATOM 224 OG SER A 18 -10.490 -9.695 -11.932 1.00 0.00 O ATOM 0 H SER A 18 -7.834 -10.292 -13.049 1.00 0.00 H new ATOM 0 HA SER A 18 -8.493 -10.259 -10.175 1.00 0.00 H new ATOM 0 HB2 SER A 18 -9.885 -11.563 -12.553 1.00 0.00 H new ATOM 0 HB3 SER A 18 -10.499 -11.485 -10.913 1.00 0.00 H new ATOM 0 HG SER A 18 -11.400 -9.832 -12.268 1.00 0.00 H new ATOM 230 N TRP A 19 -7.958 -12.657 -9.611 1.00 0.00 N ATOM 231 CA TRP A 19 -7.393 -13.933 -9.204 1.00 0.00 C ATOM 232 C TRP A 19 -8.046 -14.458 -7.921 1.00 0.00 C ATOM 233 O TRP A 19 -8.189 -13.719 -6.943 1.00 0.00 O ATOM 234 CB TRP A 19 -5.898 -13.737 -8.959 1.00 0.00 C ATOM 235 CG TRP A 19 -5.169 -15.000 -8.665 1.00 0.00 C ATOM 236 CD1 TRP A 19 -5.207 -16.132 -9.400 1.00 0.00 C ATOM 237 CD2 TRP A 19 -4.418 -15.323 -7.469 1.00 0.00 C ATOM 238 NE1 TRP A 19 -4.543 -17.134 -8.721 1.00 0.00 N ATOM 239 CE2 TRP A 19 -4.146 -16.718 -7.468 1.00 0.00 C ATOM 240 CE3 TRP A 19 -4.012 -14.580 -6.350 1.00 0.00 C ATOM 241 CZ2 TRP A 19 -3.588 -17.365 -6.355 1.00 0.00 C ATOM 242 CZ3 TRP A 19 -3.471 -15.217 -5.227 1.00 0.00 C ATOM 243 CH2 TRP A 19 -3.264 -16.601 -5.224 1.00 0.00 C ATOM 0 H TRP A 19 -8.455 -12.171 -8.865 1.00 0.00 H new ATOM 0 HA TRP A 19 -7.573 -14.663 -9.993 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.454 -13.267 -9.837 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -5.763 -13.048 -8.126 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -5.681 -16.237 -10.365 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -4.368 -18.065 -9.099 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -4.118 -13.505 -6.355 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -3.411 -18.430 -6.369 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -3.211 -14.635 -4.355 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -2.854 -17.082 -4.349 1.00 0.00 H new ATOM 254 N THR A 20 -8.392 -15.745 -7.913 1.00 0.00 N ATOM 255 CA THR A 20 -9.092 -16.420 -6.830 1.00 0.00 C ATOM 256 C THR A 20 -8.114 -16.919 -5.757 1.00 0.00 C ATOM 257 O THR A 20 -6.890 -16.892 -5.920 1.00 0.00 O ATOM 258 CB THR A 20 -9.872 -17.611 -7.431 1.00 0.00 C ATOM 259 OG1 THR A 20 -8.991 -18.547 -8.027 1.00 0.00 O ATOM 260 CG2 THR A 20 -10.848 -17.193 -8.528 1.00 0.00 C ATOM 0 H THR A 20 -8.182 -16.367 -8.694 1.00 0.00 H new ATOM 0 HA THR A 20 -9.773 -15.718 -6.348 1.00 0.00 H new ATOM 0 HB THR A 20 -10.418 -18.041 -6.591 1.00 0.00 H new ATOM 0 HG1 THR A 20 -8.575 -19.095 -7.329 1.00 0.00 H new ATOM 0 HG21 THR A 20 -11.365 -18.073 -8.910 1.00 0.00 H new ATOM 0 HG22 THR A 20 -11.577 -16.493 -8.119 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.300 -16.714 -9.339 1.00 0.00 H new ATOM 268 N ALA A 21 -8.665 -17.511 -4.699 1.00 0.00 N ATOM 269 CA ALA A 21 -7.988 -18.519 -3.911 1.00 0.00 C ATOM 270 C ALA A 21 -7.649 -19.740 -4.753 1.00 0.00 C ATOM 271 O ALA A 21 -8.129 -19.906 -5.874 1.00 0.00 O ATOM 272 CB ALA A 21 -8.867 -18.930 -2.730 1.00 0.00 C ATOM 0 H ALA A 21 -9.605 -17.296 -4.367 1.00 0.00 H new ATOM 0 HA ALA A 21 -7.056 -18.092 -3.541 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -8.353 -19.689 -2.140 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -9.068 -18.059 -2.105 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.808 -19.335 -3.101 1.00 0.00 H new ATOM 278 N LYS A 22 -6.793 -20.582 -4.178 1.00 0.00 N ATOM 279 CA LYS A 22 -6.381 -21.878 -4.696 1.00 0.00 C ATOM 280 C LYS A 22 -5.957 -22.708 -3.496 1.00 0.00 C ATOM 281 O LYS A 22 -6.596 -23.709 -3.179 1.00 0.00 O ATOM 282 CB LYS A 22 -5.245 -21.754 -5.737 1.00 0.00 C ATOM 283 CG LYS A 22 -5.781 -21.580 -7.166 1.00 0.00 C ATOM 284 CD LYS A 22 -5.564 -20.206 -7.813 1.00 0.00 C ATOM 285 CE LYS A 22 -6.324 -20.118 -9.148 1.00 0.00 C ATOM 286 NZ LYS A 22 -5.777 -21.021 -10.184 1.00 0.00 N ATOM 0 H LYS A 22 -6.345 -20.363 -3.288 1.00 0.00 H new ATOM 0 HA LYS A 22 -7.204 -22.356 -5.228 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.613 -20.903 -5.482 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.616 -22.643 -5.693 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.314 -22.334 -7.800 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.851 -21.789 -7.157 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.907 -19.421 -7.139 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.500 -20.040 -7.981 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.373 -20.361 -8.979 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.289 -19.092 -9.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.306 -20.894 -11.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.774 -20.798 -10.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.865 -22.007 -9.867 1.00 0.00 H new ATOM 300 N LYS A 23 -4.897 -22.258 -2.822 1.00 0.00 N ATOM 301 CA LYS A 23 -4.496 -22.766 -1.523 1.00 0.00 C ATOM 302 C LYS A 23 -5.247 -22.006 -0.434 1.00 0.00 C ATOM 303 O LYS A 23 -5.620 -20.852 -0.639 1.00 0.00 O ATOM 304 CB LYS A 23 -2.984 -22.593 -1.343 1.00 0.00 C ATOM 305 CG LYS A 23 -2.159 -23.692 -2.035 1.00 0.00 C ATOM 306 CD LYS A 23 -1.716 -24.783 -1.051 1.00 0.00 C ATOM 307 CE LYS A 23 -0.654 -24.253 -0.080 1.00 0.00 C ATOM 308 NZ LYS A 23 -0.464 -25.158 1.066 1.00 0.00 N ATOM 0 H LYS A 23 -4.289 -21.519 -3.175 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.737 -23.827 -1.453 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.687 -21.622 -1.739 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.750 -22.589 -0.278 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.751 -24.141 -2.833 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.281 -23.246 -2.502 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.578 -25.143 -0.490 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.316 -25.634 -1.603 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.292 -24.130 -0.607 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.949 -23.267 0.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.261 -24.767 1.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.361 -25.256 1.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.158 -26.091 0.724 1.00 0.00 H new ATOM 322 N ASP A 24 -5.348 -22.632 0.737 1.00 0.00 N ATOM 323 CA ASP A 24 -6.224 -22.272 1.857 1.00 0.00 C ATOM 324 C ASP A 24 -6.044 -20.857 2.406 1.00 0.00 C ATOM 325 O ASP A 24 -6.981 -20.300 2.978 1.00 0.00 O ATOM 326 CB ASP A 24 -6.028 -23.245 3.030 1.00 0.00 C ATOM 327 CG ASP A 24 -6.506 -24.673 2.774 1.00 0.00 C ATOM 328 OD1 ASP A 24 -7.601 -24.852 2.179 1.00 0.00 O ATOM 329 OD2 ASP A 24 -5.793 -25.606 3.204 1.00 0.00 O ATOM 0 H ASP A 24 -4.786 -23.457 0.945 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.225 -22.328 1.430 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.969 -23.273 3.285 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.555 -22.852 3.900 1.00 0.00 H new ATOM 334 N ASN A 25 -4.858 -20.268 2.263 1.00 0.00 N ATOM 335 CA ASN A 25 -4.477 -19.011 2.913 1.00 0.00 C ATOM 336 C ASN A 25 -4.336 -17.888 1.873 1.00 0.00 C ATOM 337 O ASN A 25 -3.518 -16.983 2.042 1.00 0.00 O ATOM 338 CB ASN A 25 -3.195 -19.244 3.745 1.00 0.00 C ATOM 339 CG ASN A 25 -3.485 -19.625 5.192 1.00 0.00 C ATOM 340 OD1 ASN A 25 -4.003 -20.701 5.493 1.00 0.00 O ATOM 341 ND2 ASN A 25 -3.159 -18.755 6.128 1.00 0.00 N ATOM 0 H ASN A 25 -4.118 -20.658 1.680 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.257 -18.683 3.600 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.604 -20.033 3.279 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.588 -18.339 3.728 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.336 -18.971 7.109 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.730 -17.866 5.871 1.00 0.00 H new ATOM 348 N HIS A 26 -5.066 -17.959 0.754 1.00 0.00 N ATOM 349 CA HIS A 26 -5.041 -16.931 -0.285 1.00 0.00 C ATOM 350 C HIS A 26 -6.059 -15.815 -0.006 1.00 0.00 C ATOM 351 O HIS A 26 -6.929 -15.957 0.849 1.00 0.00 O ATOM 352 CB HIS A 26 -5.270 -17.592 -1.649 1.00 0.00 C ATOM 353 CG HIS A 26 -4.092 -18.366 -2.190 1.00 0.00 C ATOM 354 ND1 HIS A 26 -4.085 -19.101 -3.356 1.00 0.00 N ATOM 355 CD2 HIS A 26 -2.822 -18.384 -1.679 1.00 0.00 C ATOM 356 CE1 HIS A 26 -2.839 -19.579 -3.523 1.00 0.00 C ATOM 357 NE2 HIS A 26 -2.039 -19.181 -2.519 1.00 0.00 N ATOM 0 H HIS A 26 -5.693 -18.736 0.546 1.00 0.00 H new ATOM 0 HA HIS A 26 -4.063 -16.450 -0.288 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -6.123 -18.266 -1.570 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.539 -16.820 -2.369 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -2.486 -17.875 -0.788 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.524 -20.198 -4.350 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -1.054 -19.415 -2.394 1.00 0.00 H new ATOM 365 N LEU A 27 -5.905 -14.683 -0.700 1.00 0.00 N ATOM 366 CA LEU A 27 -6.538 -13.405 -0.378 1.00 0.00 C ATOM 367 C LEU A 27 -7.922 -13.294 -1.023 1.00 0.00 C ATOM 368 O LEU A 27 -8.918 -13.294 -0.301 1.00 0.00 O ATOM 369 CB LEU A 27 -5.549 -12.281 -0.768 1.00 0.00 C ATOM 370 CG LEU A 27 -6.042 -10.824 -0.615 1.00 0.00 C ATOM 371 CD1 LEU A 27 -6.809 -10.382 -1.856 1.00 0.00 C ATOM 372 CD2 LEU A 27 -6.841 -10.615 0.662 1.00 0.00 C ATOM 0 H LEU A 27 -5.315 -14.632 -1.530 1.00 0.00 H new ATOM 0 HA LEU A 27 -6.739 -13.315 0.690 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -4.649 -12.398 -0.165 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -5.258 -12.432 -1.808 1.00 0.00 H new ATOM 0 HG LEU A 27 -5.163 -10.186 -0.524 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -7.147 -9.354 -1.728 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.157 -10.444 -2.728 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.672 -11.032 -2.001 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -7.165 -9.576 0.723 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -7.714 -11.267 0.656 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -6.218 -10.852 1.524 1.00 0.00 H new ATOM 384 N ASN A 28 -7.967 -13.268 -2.358 1.00 0.00 N ATOM 385 CA ASN A 28 -9.064 -13.168 -3.342 1.00 0.00 C ATOM 386 C ASN A 28 -9.352 -11.703 -3.681 1.00 0.00 C ATOM 387 O ASN A 28 -10.057 -11.026 -2.928 1.00 0.00 O ATOM 388 CB ASN A 28 -10.394 -13.834 -2.918 1.00 0.00 C ATOM 389 CG ASN A 28 -10.322 -15.324 -2.688 1.00 0.00 C ATOM 390 OD1 ASN A 28 -10.742 -16.122 -3.524 1.00 0.00 O ATOM 391 ND2 ASN A 28 -9.797 -15.720 -1.548 1.00 0.00 N ATOM 0 H ASN A 28 -7.082 -13.327 -2.862 1.00 0.00 H new ATOM 0 HA ASN A 28 -8.697 -13.720 -4.207 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -10.745 -13.358 -2.002 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -11.142 -13.637 -3.686 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -9.729 -16.715 -1.336 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -9.458 -15.031 -0.876 1.00 0.00 H new ATOM 398 N PHE A 29 -8.858 -11.227 -4.825 1.00 0.00 N ATOM 399 CA PHE A 29 -9.190 -9.922 -5.390 1.00 0.00 C ATOM 400 C PHE A 29 -9.584 -10.065 -6.849 1.00 0.00 C ATOM 401 O PHE A 29 -9.258 -11.039 -7.538 1.00 0.00 O ATOM 402 CB PHE A 29 -8.031 -8.904 -5.302 1.00 0.00 C ATOM 403 CG PHE A 29 -6.671 -9.341 -5.843 1.00 0.00 C ATOM 404 CD1 PHE A 29 -6.483 -9.633 -7.210 1.00 0.00 C ATOM 405 CD2 PHE A 29 -5.559 -9.411 -4.982 1.00 0.00 C ATOM 406 CE1 PHE A 29 -5.236 -10.077 -7.683 1.00 0.00 C ATOM 407 CE2 PHE A 29 -4.311 -9.848 -5.452 1.00 0.00 C ATOM 408 CZ PHE A 29 -4.153 -10.205 -6.799 1.00 0.00 C ATOM 0 H PHE A 29 -8.199 -11.754 -5.398 1.00 0.00 H new ATOM 0 HA PHE A 29 -10.019 -9.542 -4.793 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -8.333 -8.003 -5.836 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -7.904 -8.627 -4.255 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -7.305 -9.514 -7.900 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -5.668 -9.125 -3.946 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -5.111 -10.320 -8.728 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.471 -9.909 -4.776 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.203 -10.576 -7.154 1.00 0.00 H new ATOM 418 N SER A 30 -10.139 -8.975 -7.337 1.00 0.00 N ATOM 419 CA SER A 30 -10.426 -8.679 -8.701 1.00 0.00 C ATOM 420 C SER A 30 -9.606 -7.476 -9.192 1.00 0.00 C ATOM 421 O SER A 30 -8.993 -6.723 -8.431 1.00 0.00 O ATOM 422 CB SER A 30 -11.921 -8.431 -8.749 1.00 0.00 C ATOM 423 OG SER A 30 -12.610 -9.656 -8.941 1.00 0.00 O ATOM 0 H SER A 30 -10.421 -8.212 -6.721 1.00 0.00 H new ATOM 0 HA SER A 30 -10.149 -9.494 -9.370 1.00 0.00 H new ATOM 0 HB2 SER A 30 -12.250 -7.961 -7.822 1.00 0.00 H new ATOM 0 HB3 SER A 30 -12.158 -7.740 -9.558 1.00 0.00 H new ATOM 0 HG SER A 30 -13.575 -9.488 -8.969 1.00 0.00 H new ATOM 429 N LYS A 31 -9.603 -7.290 -10.512 1.00 0.00 N ATOM 430 CA LYS A 31 -8.949 -6.190 -11.206 1.00 0.00 C ATOM 431 C LYS A 31 -9.360 -4.852 -10.603 1.00 0.00 C ATOM 432 O LYS A 31 -10.553 -4.546 -10.544 1.00 0.00 O ATOM 433 CB LYS A 31 -9.320 -6.298 -12.687 1.00 0.00 C ATOM 434 CG LYS A 31 -8.518 -5.306 -13.523 1.00 0.00 C ATOM 435 CD LYS A 31 -8.647 -5.623 -15.011 1.00 0.00 C ATOM 436 CE LYS A 31 -7.522 -4.938 -15.774 1.00 0.00 C ATOM 437 NZ LYS A 31 -7.521 -5.329 -17.195 1.00 0.00 N ATOM 0 H LYS A 31 -10.077 -7.930 -11.149 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.866 -6.248 -11.099 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -9.133 -7.312 -13.040 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -10.386 -6.108 -12.814 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.870 -4.293 -13.330 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -7.469 -5.340 -13.229 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -8.605 -6.701 -15.169 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -9.613 -5.283 -15.384 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -7.631 -3.857 -15.693 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -6.564 -5.197 -15.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -6.743 -4.846 -17.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -7.393 -6.358 -17.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -8.426 -5.059 -17.630 1.00 0.00 H new ATOM 451 N HIS A 32 -8.352 -4.061 -10.231 1.00 0.00 N ATOM 452 CA HIS A 32 -8.405 -2.695 -9.739 1.00 0.00 C ATOM 453 C HIS A 32 -8.798 -2.586 -8.263 1.00 0.00 C ATOM 454 O HIS A 32 -8.885 -1.463 -7.756 1.00 0.00 O ATOM 455 CB HIS A 32 -9.237 -1.758 -10.637 1.00 0.00 C ATOM 456 CG HIS A 32 -8.879 -1.756 -12.103 1.00 0.00 C ATOM 457 ND1 HIS A 32 -9.767 -1.581 -13.139 1.00 0.00 N ATOM 458 CD2 HIS A 32 -7.626 -1.877 -12.647 1.00 0.00 C ATOM 459 CE1 HIS A 32 -9.068 -1.630 -14.284 1.00 0.00 C ATOM 460 NE2 HIS A 32 -7.754 -1.804 -14.040 1.00 0.00 N ATOM 0 H HIS A 32 -7.390 -4.398 -10.273 1.00 0.00 H new ATOM 0 HA HIS A 32 -7.376 -2.341 -9.797 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -10.287 -2.033 -10.540 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -9.137 -0.741 -10.258 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -6.704 -2.006 -12.099 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -9.501 -1.542 -15.269 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -7.005 -1.869 -14.729 1.00 0.00 H new ATOM 468 N ASP A 33 -8.998 -3.699 -7.551 1.00 0.00 N ATOM 469 CA ASP A 33 -9.230 -3.688 -6.104 1.00 0.00 C ATOM 470 C ASP A 33 -8.008 -3.092 -5.409 1.00 0.00 C ATOM 471 O ASP A 33 -6.879 -3.261 -5.882 1.00 0.00 O ATOM 472 CB ASP A 33 -9.456 -5.106 -5.556 1.00 0.00 C ATOM 473 CG ASP A 33 -10.747 -5.783 -6.008 1.00 0.00 C ATOM 474 OD1 ASP A 33 -11.539 -5.166 -6.765 1.00 0.00 O ATOM 475 OD2 ASP A 33 -10.939 -6.953 -5.629 1.00 0.00 O ATOM 0 H ASP A 33 -9.004 -4.633 -7.962 1.00 0.00 H new ATOM 0 HA ASP A 33 -10.123 -3.094 -5.911 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -8.614 -5.731 -5.854 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.451 -5.062 -4.467 1.00 0.00 H new ATOM 480 N ILE A 34 -8.210 -2.416 -4.279 1.00 0.00 N ATOM 481 CA ILE A 34 -7.138 -1.861 -3.463 1.00 0.00 C ATOM 482 C ILE A 34 -7.001 -2.756 -2.252 1.00 0.00 C ATOM 483 O ILE A 34 -7.969 -2.956 -1.521 1.00 0.00 O ATOM 484 CB ILE A 34 -7.460 -0.405 -3.061 1.00 0.00 C ATOM 485 CG1 ILE A 34 -7.391 0.528 -4.286 1.00 0.00 C ATOM 486 CG2 ILE A 34 -6.531 0.089 -1.932 1.00 0.00 C ATOM 487 CD1 ILE A 34 -5.962 0.923 -4.639 1.00 0.00 C ATOM 0 H ILE A 34 -9.140 -2.237 -3.901 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.198 -1.828 -4.015 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.479 -0.384 -2.675 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -7.850 0.033 -5.142 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -7.974 1.427 -4.087 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.786 1.117 -1.675 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.655 -0.546 -1.055 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.495 0.045 -2.268 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.970 1.580 -5.509 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.509 1.444 -3.795 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.383 0.028 -4.866 1.00 0.00 H new ATOM 499 N ILE A 35 -5.802 -3.288 -2.032 1.00 0.00 N ATOM 500 CA ILE A 35 -5.555 -4.228 -0.960 1.00 0.00 C ATOM 501 C ILE A 35 -4.584 -3.553 0.000 1.00 0.00 C ATOM 502 O ILE A 35 -3.575 -2.980 -0.430 1.00 0.00 O ATOM 503 CB ILE A 35 -5.084 -5.568 -1.573 1.00 0.00 C ATOM 504 CG1 ILE A 35 -6.042 -6.091 -2.672 1.00 0.00 C ATOM 505 CG2 ILE A 35 -4.819 -6.675 -0.541 1.00 0.00 C ATOM 506 CD1 ILE A 35 -5.510 -5.946 -4.094 1.00 0.00 C ATOM 0 H ILE A 35 -4.979 -3.075 -2.596 1.00 0.00 H new ATOM 0 HA ILE A 35 -6.440 -4.488 -0.379 1.00 0.00 H new ATOM 0 HB ILE A 35 -4.126 -5.323 -2.031 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.253 -7.143 -2.482 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -6.989 -5.557 -2.595 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -4.493 -7.580 -1.054 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -4.042 -6.349 0.150 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -5.734 -6.882 0.014 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.244 -6.337 -4.799 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -5.326 -4.893 -4.308 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -4.579 -6.504 -4.193 1.00 0.00 H new ATOM 518 N THR A 36 -4.910 -3.630 1.288 1.00 0.00 N ATOM 519 CA THR A 36 -4.043 -3.258 2.388 1.00 0.00 C ATOM 520 C THR A 36 -2.958 -4.326 2.400 1.00 0.00 C ATOM 521 O THR A 36 -3.235 -5.476 2.714 1.00 0.00 O ATOM 522 CB THR A 36 -4.873 -3.270 3.689 1.00 0.00 C ATOM 523 OG1 THR A 36 -5.853 -2.243 3.681 1.00 0.00 O ATOM 524 CG2 THR A 36 -4.017 -3.064 4.933 1.00 0.00 C ATOM 0 H THR A 36 -5.821 -3.967 1.599 1.00 0.00 H new ATOM 0 HA THR A 36 -3.607 -2.263 2.293 1.00 0.00 H new ATOM 0 HB THR A 36 -5.338 -4.255 3.726 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.729 -1.666 4.464 1.00 0.00 H new ATOM 0 HG21 THR A 36 -4.652 -3.081 5.819 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.277 -3.861 5.002 1.00 0.00 H new ATOM 0 HG23 THR A 36 -3.509 -2.102 4.870 1.00 0.00 H new ATOM 532 N VAL A 37 -1.747 -3.983 1.977 1.00 0.00 N ATOM 533 CA VAL A 37 -0.598 -4.868 2.088 1.00 0.00 C ATOM 534 C VAL A 37 -0.224 -4.980 3.558 1.00 0.00 C ATOM 535 O VAL A 37 -0.364 -4.017 4.314 1.00 0.00 O ATOM 536 CB VAL A 37 0.576 -4.326 1.261 1.00 0.00 C ATOM 537 CG1 VAL A 37 1.769 -5.289 1.361 1.00 0.00 C ATOM 538 CG2 VAL A 37 0.173 -4.232 -0.219 1.00 0.00 C ATOM 0 H VAL A 37 -1.536 -3.082 1.547 1.00 0.00 H new ATOM 0 HA VAL A 37 -0.844 -5.855 1.697 1.00 0.00 H new ATOM 0 HB VAL A 37 0.844 -3.342 1.646 1.00 0.00 H new ATOM 0 HG11 VAL A 37 2.600 -4.901 0.773 1.00 0.00 H new ATOM 0 HG12 VAL A 37 2.075 -5.383 2.403 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.480 -6.268 0.978 1.00 0.00 H new ATOM 0 HG21 VAL A 37 1.011 -3.847 -0.800 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -0.098 -5.222 -0.586 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -0.680 -3.561 -0.322 1.00 0.00 H new ATOM 548 N LEU A 38 0.288 -6.138 3.967 1.00 0.00 N ATOM 549 CA LEU A 38 0.590 -6.408 5.360 1.00 0.00 C ATOM 550 C LEU A 38 1.896 -7.184 5.542 1.00 0.00 C ATOM 551 O LEU A 38 2.362 -7.243 6.676 1.00 0.00 O ATOM 552 CB LEU A 38 -0.554 -7.244 5.956 1.00 0.00 C ATOM 553 CG LEU A 38 -1.929 -6.554 6.063 1.00 0.00 C ATOM 554 CD1 LEU A 38 -2.954 -7.633 6.443 1.00 0.00 C ATOM 555 CD2 LEU A 38 -1.933 -5.401 7.079 1.00 0.00 C ATOM 0 H LEU A 38 0.503 -6.912 3.338 1.00 0.00 H new ATOM 0 HA LEU A 38 0.700 -5.448 5.864 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.670 -8.143 5.351 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -0.256 -7.567 6.954 1.00 0.00 H new ATOM 0 HG LEU A 38 -2.182 -6.098 5.106 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -3.943 -7.182 6.528 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -2.973 -8.404 5.673 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -2.675 -8.080 7.397 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -2.925 -4.951 7.114 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.673 -5.785 8.066 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.204 -4.649 6.779 1.00 0.00 H new ATOM 567 N GLU A 39 2.472 -7.826 4.514 1.00 0.00 N ATOM 568 CA GLU A 39 3.735 -8.559 4.665 1.00 0.00 C ATOM 569 C GLU A 39 4.377 -8.824 3.296 1.00 0.00 C ATOM 570 O GLU A 39 3.666 -8.818 2.287 1.00 0.00 O ATOM 571 CB GLU A 39 3.459 -9.901 5.380 1.00 0.00 C ATOM 572 CG GLU A 39 4.691 -10.588 5.959 1.00 0.00 C ATOM 573 CD GLU A 39 5.517 -9.653 6.834 1.00 0.00 C ATOM 574 OE1 GLU A 39 6.419 -8.997 6.277 1.00 0.00 O ATOM 575 OE2 GLU A 39 5.267 -9.604 8.064 1.00 0.00 O ATOM 0 H GLU A 39 2.083 -7.851 3.572 1.00 0.00 H new ATOM 0 HA GLU A 39 4.425 -7.957 5.256 1.00 0.00 H new ATOM 0 HB2 GLU A 39 2.747 -9.726 6.186 1.00 0.00 H new ATOM 0 HB3 GLU A 39 2.981 -10.580 4.674 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.380 -11.452 6.547 1.00 0.00 H new ATOM 0 HG3 GLU A 39 5.311 -10.963 5.145 1.00 0.00 H new ATOM 582 N GLN A 40 5.686 -9.123 3.254 1.00 0.00 N ATOM 583 CA GLN A 40 6.456 -9.327 2.022 1.00 0.00 C ATOM 584 C GLN A 40 7.378 -10.561 2.115 1.00 0.00 C ATOM 585 O GLN A 40 8.351 -10.541 2.879 1.00 0.00 O ATOM 586 CB GLN A 40 7.286 -8.066 1.703 1.00 0.00 C ATOM 587 CG GLN A 40 6.463 -6.784 1.504 1.00 0.00 C ATOM 588 CD GLN A 40 7.345 -5.589 1.121 1.00 0.00 C ATOM 589 OE1 GLN A 40 8.268 -5.218 1.847 1.00 0.00 O ATOM 590 NE2 GLN A 40 7.075 -4.979 -0.020 1.00 0.00 N ATOM 0 H GLN A 40 6.249 -9.232 4.098 1.00 0.00 H new ATOM 0 HA GLN A 40 5.746 -9.509 1.215 1.00 0.00 H new ATOM 0 HB2 GLN A 40 7.997 -7.902 2.513 1.00 0.00 H new ATOM 0 HB3 GLN A 40 7.868 -8.251 0.800 1.00 0.00 H new ATOM 0 HG2 GLN A 40 5.718 -6.949 0.726 1.00 0.00 H new ATOM 0 HG3 GLN A 40 5.921 -6.555 2.421 1.00 0.00 H new ATOM 0 HE21 GLN A 40 6.305 -5.306 -0.603 1.00 0.00 H new ATOM 0 HE22 GLN A 40 7.637 -4.181 -0.317 1.00 0.00 H new ATOM 599 N GLN A 41 7.093 -11.606 1.322 1.00 0.00 N ATOM 600 CA GLN A 41 7.937 -12.793 1.091 1.00 0.00 C ATOM 601 C GLN A 41 8.702 -12.651 -0.240 1.00 0.00 C ATOM 602 O GLN A 41 8.807 -11.547 -0.787 1.00 0.00 O ATOM 603 CB GLN A 41 7.069 -14.072 1.092 1.00 0.00 C ATOM 604 CG GLN A 41 6.405 -14.356 2.440 1.00 0.00 C ATOM 605 CD GLN A 41 7.208 -15.255 3.373 1.00 0.00 C ATOM 606 OE1 GLN A 41 8.393 -15.522 3.188 1.00 0.00 O ATOM 607 NE2 GLN A 41 6.538 -15.766 4.393 1.00 0.00 N ATOM 0 H GLN A 41 6.221 -11.650 0.795 1.00 0.00 H new ATOM 0 HA GLN A 41 8.666 -12.873 1.898 1.00 0.00 H new ATOM 0 HB2 GLN A 41 6.297 -13.979 0.328 1.00 0.00 H new ATOM 0 HB3 GLN A 41 7.690 -14.924 0.815 1.00 0.00 H new ATOM 0 HG2 GLN A 41 6.219 -13.408 2.944 1.00 0.00 H new ATOM 0 HG3 GLN A 41 5.434 -14.818 2.260 1.00 0.00 H new ATOM 0 HE21 GLN A 41 5.555 -15.530 4.527 1.00 0.00 H new ATOM 0 HE22 GLN A 41 7.005 -16.396 5.046 1.00 0.00 H new ATOM 616 N GLU A 42 9.239 -13.764 -0.763 1.00 0.00 N ATOM 617 CA GLU A 42 10.112 -13.847 -1.935 1.00 0.00 C ATOM 618 C GLU A 42 9.515 -13.113 -3.139 1.00 0.00 C ATOM 619 O GLU A 42 10.198 -12.338 -3.803 1.00 0.00 O ATOM 620 CB GLU A 42 10.421 -15.329 -2.257 1.00 0.00 C ATOM 621 CG GLU A 42 9.230 -16.114 -2.839 1.00 0.00 C ATOM 622 CD GLU A 42 9.487 -17.611 -2.975 1.00 0.00 C ATOM 623 OE1 GLU A 42 10.200 -18.016 -3.916 1.00 0.00 O ATOM 624 OE2 GLU A 42 8.864 -18.410 -2.240 1.00 0.00 O ATOM 0 H GLU A 42 9.063 -14.681 -0.353 1.00 0.00 H new ATOM 0 HA GLU A 42 11.051 -13.344 -1.704 1.00 0.00 H new ATOM 0 HB2 GLU A 42 11.249 -15.370 -2.965 1.00 0.00 H new ATOM 0 HB3 GLU A 42 10.757 -15.824 -1.346 1.00 0.00 H new ATOM 0 HG2 GLU A 42 8.359 -15.961 -2.201 1.00 0.00 H new ATOM 0 HG3 GLU A 42 8.983 -15.707 -3.819 1.00 0.00 H new ATOM 631 N ASN A 43 8.230 -13.350 -3.416 1.00 0.00 N ATOM 632 CA ASN A 43 7.480 -12.760 -4.521 1.00 0.00 C ATOM 633 C ASN A 43 5.982 -12.685 -4.209 1.00 0.00 C ATOM 634 O ASN A 43 5.195 -12.282 -5.069 1.00 0.00 O ATOM 635 CB ASN A 43 7.698 -13.552 -5.826 1.00 0.00 C ATOM 636 CG ASN A 43 9.043 -13.282 -6.482 1.00 0.00 C ATOM 637 OD1 ASN A 43 9.350 -12.137 -6.805 1.00 0.00 O ATOM 638 ND2 ASN A 43 9.857 -14.302 -6.698 1.00 0.00 N ATOM 0 H ASN A 43 7.664 -13.984 -2.852 1.00 0.00 H new ATOM 0 HA ASN A 43 7.857 -11.746 -4.654 1.00 0.00 H new ATOM 0 HB2 ASN A 43 7.614 -14.618 -5.613 1.00 0.00 H new ATOM 0 HB3 ASN A 43 6.903 -13.304 -6.529 1.00 0.00 H new ATOM 0 HD21 ASN A 43 10.762 -14.147 -7.142 1.00 0.00 H new ATOM 0 HD22 ASN A 43 9.579 -15.244 -6.421 1.00 0.00 H new ATOM 645 N TRP A 44 5.574 -13.090 -3.006 1.00 0.00 N ATOM 646 CA TRP A 44 4.190 -13.130 -2.568 1.00 0.00 C ATOM 647 C TRP A 44 4.052 -12.205 -1.385 1.00 0.00 C ATOM 648 O TRP A 44 4.962 -12.171 -0.559 1.00 0.00 O ATOM 649 CB TRP A 44 3.817 -14.546 -2.142 1.00 0.00 C ATOM 650 CG TRP A 44 3.549 -15.465 -3.297 1.00 0.00 C ATOM 651 CD1 TRP A 44 4.414 -15.845 -4.266 1.00 0.00 C ATOM 652 CD2 TRP A 44 2.279 -16.071 -3.653 1.00 0.00 C ATOM 653 NE1 TRP A 44 3.741 -16.585 -5.222 1.00 0.00 N ATOM 654 CE2 TRP A 44 2.415 -16.758 -4.890 1.00 0.00 C ATOM 655 CE3 TRP A 44 1.012 -16.081 -3.052 1.00 0.00 C ATOM 656 CZ2 TRP A 44 1.333 -17.422 -5.493 1.00 0.00 C ATOM 657 CZ3 TRP A 44 -0.076 -16.747 -3.629 1.00 0.00 C ATOM 658 CH2 TRP A 44 0.083 -17.430 -4.848 1.00 0.00 C ATOM 0 H TRP A 44 6.226 -13.409 -2.289 1.00 0.00 H new ATOM 0 HA TRP A 44 3.532 -12.823 -3.381 1.00 0.00 H new ATOM 0 HB2 TRP A 44 4.624 -14.960 -1.538 1.00 0.00 H new ATOM 0 HB3 TRP A 44 2.932 -14.505 -1.507 1.00 0.00 H new ATOM 0 HD1 TRP A 44 5.467 -15.607 -4.289 1.00 0.00 H new ATOM 0 HE1 TRP A 44 4.173 -16.957 -6.068 1.00 0.00 H new ATOM 0 HE3 TRP A 44 0.871 -15.560 -2.117 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 1.460 -17.921 -6.442 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -1.038 -16.736 -3.138 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -0.751 -17.958 -5.287 1.00 0.00 H new ATOM 669 N TRP A 45 2.932 -11.496 -1.286 1.00 0.00 N ATOM 670 CA TRP A 45 2.653 -10.507 -0.259 1.00 0.00 C ATOM 671 C TRP A 45 1.393 -10.925 0.457 1.00 0.00 C ATOM 672 O TRP A 45 0.507 -11.523 -0.156 1.00 0.00 O ATOM 673 CB TRP A 45 2.515 -9.116 -0.889 1.00 0.00 C ATOM 674 CG TRP A 45 3.738 -8.630 -1.599 1.00 0.00 C ATOM 675 CD1 TRP A 45 4.967 -9.167 -1.456 1.00 0.00 C ATOM 676 CD2 TRP A 45 3.907 -7.495 -2.493 1.00 0.00 C ATOM 677 NE1 TRP A 45 5.863 -8.531 -2.276 1.00 0.00 N ATOM 678 CE2 TRP A 45 5.287 -7.426 -2.849 1.00 0.00 C ATOM 679 CE3 TRP A 45 3.062 -6.482 -3.003 1.00 0.00 C ATOM 680 CZ2 TRP A 45 5.814 -6.409 -3.646 1.00 0.00 C ATOM 681 CZ3 TRP A 45 3.602 -5.404 -3.738 1.00 0.00 C ATOM 682 CH2 TRP A 45 4.985 -5.343 -4.020 1.00 0.00 C ATOM 0 H TRP A 45 2.164 -11.602 -1.949 1.00 0.00 H new ATOM 0 HA TRP A 45 3.471 -10.450 0.459 1.00 0.00 H new ATOM 0 HB2 TRP A 45 1.684 -9.132 -1.594 1.00 0.00 H new ATOM 0 HB3 TRP A 45 2.257 -8.402 -0.107 1.00 0.00 H new ATOM 0 HD1 TRP A 45 5.211 -9.982 -0.790 1.00 0.00 H new ATOM 0 HE1 TRP A 45 6.823 -8.837 -2.437 1.00 0.00 H new ATOM 0 HE3 TRP A 45 1.997 -6.533 -2.829 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 6.844 -6.443 -3.969 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 2.950 -4.617 -4.089 1.00 0.00 H new ATOM 0 HH2 TRP A 45 5.400 -4.481 -4.520 1.00 0.00 H new ATOM 693 N PHE A 46 1.342 -10.660 1.755 1.00 0.00 N ATOM 694 CA PHE A 46 0.117 -10.817 2.509 1.00 0.00 C ATOM 695 C PHE A 46 -0.609 -9.488 2.430 1.00 0.00 C ATOM 696 O PHE A 46 0.016 -8.427 2.303 1.00 0.00 O ATOM 697 CB PHE A 46 0.439 -11.175 3.957 1.00 0.00 C ATOM 698 CG PHE A 46 -0.714 -11.658 4.811 1.00 0.00 C ATOM 699 CD1 PHE A 46 -1.294 -12.903 4.527 1.00 0.00 C ATOM 700 CD2 PHE A 46 -1.122 -10.950 5.958 1.00 0.00 C ATOM 701 CE1 PHE A 46 -2.274 -13.437 5.376 1.00 0.00 C ATOM 702 CE2 PHE A 46 -2.134 -11.465 6.788 1.00 0.00 C ATOM 703 CZ PHE A 46 -2.699 -12.718 6.505 1.00 0.00 C ATOM 0 H PHE A 46 2.138 -10.335 2.304 1.00 0.00 H new ATOM 0 HA PHE A 46 -0.502 -11.619 2.107 1.00 0.00 H new ATOM 0 HB2 PHE A 46 1.207 -11.948 3.953 1.00 0.00 H new ATOM 0 HB3 PHE A 46 0.873 -10.297 4.436 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -0.984 -13.453 3.651 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -0.655 -10.007 6.202 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -2.703 -14.404 5.161 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -2.475 -10.897 7.641 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.459 -13.128 7.154 1.00 0.00 H new ATOM 713 N GLY A 47 -1.923 -9.518 2.566 1.00 0.00 N ATOM 714 CA GLY A 47 -2.708 -8.310 2.617 1.00 0.00 C ATOM 715 C GLY A 47 -4.146 -8.631 2.952 1.00 0.00 C ATOM 716 O GLY A 47 -4.474 -9.787 3.229 1.00 0.00 O ATOM 0 H GLY A 47 -2.467 -10.377 2.643 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -2.296 -7.632 3.365 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -2.658 -7.795 1.658 1.00 0.00 H new ATOM 720 N GLU A 48 -4.980 -7.599 2.946 1.00 0.00 N ATOM 721 CA GLU A 48 -6.370 -7.641 3.329 1.00 0.00 C ATOM 722 C GLU A 48 -7.186 -6.756 2.390 1.00 0.00 C ATOM 723 O GLU A 48 -6.819 -5.602 2.157 1.00 0.00 O ATOM 724 CB GLU A 48 -6.483 -7.210 4.801 1.00 0.00 C ATOM 725 CG GLU A 48 -7.933 -7.248 5.283 1.00 0.00 C ATOM 726 CD GLU A 48 -8.134 -7.224 6.796 1.00 0.00 C ATOM 727 OE1 GLU A 48 -7.200 -6.931 7.579 1.00 0.00 O ATOM 728 OE2 GLU A 48 -9.271 -7.539 7.219 1.00 0.00 O ATOM 0 H GLU A 48 -4.682 -6.667 2.658 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.774 -8.650 3.242 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -5.874 -7.867 5.422 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -6.085 -6.202 4.918 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -8.461 -6.397 4.852 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -8.403 -8.148 4.888 1.00 0.00 H new ATOM 735 N VAL A 49 -8.259 -7.300 1.814 1.00 0.00 N ATOM 736 CA VAL A 49 -9.252 -6.532 1.059 1.00 0.00 C ATOM 737 C VAL A 49 -10.622 -7.189 1.203 1.00 0.00 C ATOM 738 O VAL A 49 -10.697 -8.395 1.449 1.00 0.00 O ATOM 739 CB VAL A 49 -8.806 -6.368 -0.407 1.00 0.00 C ATOM 740 CG1 VAL A 49 -8.626 -7.688 -1.144 1.00 0.00 C ATOM 741 CG2 VAL A 49 -9.696 -5.446 -1.241 1.00 0.00 C ATOM 0 H VAL A 49 -8.466 -8.298 1.859 1.00 0.00 H new ATOM 0 HA VAL A 49 -9.335 -5.524 1.465 1.00 0.00 H new ATOM 0 HB VAL A 49 -7.832 -5.889 -0.306 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -8.312 -7.492 -2.169 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -7.867 -8.286 -0.639 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -9.570 -8.232 -1.152 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -9.309 -5.389 -2.258 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -10.712 -5.841 -1.261 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -9.703 -4.450 -0.799 1.00 0.00 H new ATOM 751 N HIS A 50 -11.706 -6.423 1.035 1.00 0.00 N ATOM 752 CA HIS A 50 -13.083 -6.898 1.174 1.00 0.00 C ATOM 753 C HIS A 50 -13.298 -7.681 2.485 1.00 0.00 C ATOM 754 O HIS A 50 -14.170 -8.546 2.560 1.00 0.00 O ATOM 755 CB HIS A 50 -13.521 -7.668 -0.092 1.00 0.00 C ATOM 756 CG HIS A 50 -13.703 -6.806 -1.319 1.00 0.00 C ATOM 757 ND1 HIS A 50 -14.767 -5.961 -1.558 1.00 0.00 N ATOM 758 CD2 HIS A 50 -12.919 -6.805 -2.443 1.00 0.00 C ATOM 759 CE1 HIS A 50 -14.612 -5.431 -2.780 1.00 0.00 C ATOM 760 NE2 HIS A 50 -13.493 -5.907 -3.350 1.00 0.00 N ATOM 0 H HIS A 50 -11.646 -5.434 0.793 1.00 0.00 H new ATOM 0 HA HIS A 50 -13.741 -6.033 1.255 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -12.778 -8.436 -0.310 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -14.459 -8.182 0.117 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -12.024 -7.389 -2.600 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -15.288 -4.725 -3.239 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -13.130 -5.660 -4.271 1.00 0.00 H new ATOM 768 N GLY A 51 -12.557 -7.362 3.553 1.00 0.00 N ATOM 769 CA GLY A 51 -12.677 -8.028 4.845 1.00 0.00 C ATOM 770 C GLY A 51 -11.987 -9.391 4.908 1.00 0.00 C ATOM 771 O GLY A 51 -12.098 -10.069 5.935 1.00 0.00 O ATOM 0 H GLY A 51 -11.851 -6.626 3.539 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -12.255 -7.383 5.616 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -13.734 -8.156 5.080 1.00 0.00 H new ATOM 775 N GLY A 52 -11.268 -9.808 3.864 1.00 0.00 N ATOM 776 CA GLY A 52 -10.520 -11.050 3.818 1.00 0.00 C ATOM 777 C GLY A 52 -9.036 -10.766 3.752 1.00 0.00 C ATOM 778 O GLY A 52 -8.607 -9.852 3.060 1.00 0.00 O ATOM 0 H GLY A 52 -11.193 -9.267 3.003 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -10.744 -11.650 4.700 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -10.825 -11.634 2.950 1.00 0.00 H new ATOM 782 N ARG A 53 -8.261 -11.547 4.498 1.00 0.00 N ATOM 783 CA ARG A 53 -6.803 -11.559 4.488 1.00 0.00 C ATOM 784 C ARG A 53 -6.326 -12.727 3.632 1.00 0.00 C ATOM 785 O ARG A 53 -7.102 -13.641 3.341 1.00 0.00 O ATOM 786 CB ARG A 53 -6.250 -11.697 5.919 1.00 0.00 C ATOM 787 CG ARG A 53 -6.336 -10.415 6.748 1.00 0.00 C ATOM 788 CD ARG A 53 -6.088 -10.673 8.244 1.00 0.00 C ATOM 789 NE ARG A 53 -6.793 -9.685 9.078 1.00 0.00 N ATOM 790 CZ ARG A 53 -8.108 -9.674 9.330 1.00 0.00 C ATOM 791 NH1 ARG A 53 -8.869 -10.713 9.000 1.00 0.00 N ATOM 792 NH2 ARG A 53 -8.686 -8.633 9.923 1.00 0.00 N ATOM 0 H ARG A 53 -8.652 -12.220 5.157 1.00 0.00 H new ATOM 0 HA ARG A 53 -6.439 -10.619 4.073 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -6.797 -12.487 6.434 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -5.208 -12.013 5.865 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -5.605 -9.696 6.379 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -7.320 -9.965 6.617 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -6.423 -11.677 8.503 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -5.019 -10.631 8.451 1.00 0.00 H new ATOM 0 HE ARG A 53 -6.231 -8.946 9.500 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -8.452 -11.528 8.551 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -9.870 -10.695 9.196 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -8.126 -7.825 10.194 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -9.689 -8.643 10.107 1.00 0.00 H new ATOM 806 N GLY A 54 -5.046 -12.735 3.278 1.00 0.00 N ATOM 807 CA GLY A 54 -4.401 -13.875 2.656 1.00 0.00 C ATOM 808 C GLY A 54 -3.183 -13.455 1.850 1.00 0.00 C ATOM 809 O GLY A 54 -2.883 -12.268 1.709 1.00 0.00 O ATOM 0 H GLY A 54 -4.424 -11.939 3.418 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -4.102 -14.589 3.424 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.111 -14.386 2.005 1.00 0.00 H new ATOM 813 N TRP A 55 -2.478 -14.448 1.315 1.00 0.00 N ATOM 814 CA TRP A 55 -1.300 -14.270 0.481 1.00 0.00 C ATOM 815 C TRP A 55 -1.672 -14.140 -0.984 1.00 0.00 C ATOM 816 O TRP A 55 -2.652 -14.746 -1.432 1.00 0.00 O ATOM 817 CB TRP A 55 -0.375 -15.470 0.670 1.00 0.00 C ATOM 818 CG TRP A 55 0.323 -15.437 1.976 1.00 0.00 C ATOM 819 CD1 TRP A 55 -0.075 -16.049 3.111 1.00 0.00 C ATOM 820 CD2 TRP A 55 1.489 -14.641 2.315 1.00 0.00 C ATOM 821 NE1 TRP A 55 0.790 -15.696 4.130 1.00 0.00 N ATOM 822 CE2 TRP A 55 1.773 -14.831 3.697 1.00 0.00 C ATOM 823 CE3 TRP A 55 2.326 -13.760 1.601 1.00 0.00 C ATOM 824 CZ2 TRP A 55 2.829 -14.166 4.337 1.00 0.00 C ATOM 825 CZ3 TRP A 55 3.383 -13.112 2.221 1.00 0.00 C ATOM 826 CH2 TRP A 55 3.628 -13.281 3.596 1.00 0.00 C ATOM 0 H TRP A 55 -2.721 -15.428 1.456 1.00 0.00 H new ATOM 0 HA TRP A 55 -0.798 -13.350 0.781 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -0.955 -16.390 0.593 1.00 0.00 H new ATOM 0 HB3 TRP A 55 0.361 -15.489 -0.133 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -0.927 -16.705 3.207 1.00 0.00 H new ATOM 0 HE1 TRP A 55 0.711 -16.035 5.089 1.00 0.00 H new ATOM 0 HE3 TRP A 55 2.140 -13.587 0.551 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 3.025 -14.333 5.386 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 4.027 -12.468 1.640 1.00 0.00 H new ATOM 0 HH2 TRP A 55 4.425 -12.734 4.078 1.00 0.00 H new ATOM 837 N PHE A 56 -0.835 -13.441 -1.753 1.00 0.00 N ATOM 838 CA PHE A 56 -1.015 -13.340 -3.200 1.00 0.00 C ATOM 839 C PHE A 56 0.309 -13.072 -3.919 1.00 0.00 C ATOM 840 O PHE A 56 1.205 -12.466 -3.330 1.00 0.00 O ATOM 841 CB PHE A 56 -2.049 -12.247 -3.521 1.00 0.00 C ATOM 842 CG PHE A 56 -1.753 -10.903 -2.894 1.00 0.00 C ATOM 843 CD1 PHE A 56 -0.934 -9.971 -3.556 1.00 0.00 C ATOM 844 CD2 PHE A 56 -2.281 -10.596 -1.628 1.00 0.00 C ATOM 845 CE1 PHE A 56 -0.649 -8.738 -2.946 1.00 0.00 C ATOM 846 CE2 PHE A 56 -2.013 -9.354 -1.033 1.00 0.00 C ATOM 847 CZ PHE A 56 -1.191 -8.422 -1.688 1.00 0.00 C ATOM 0 H PHE A 56 -0.024 -12.936 -1.395 1.00 0.00 H new ATOM 0 HA PHE A 56 -1.386 -14.298 -3.565 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -2.107 -12.125 -4.603 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -3.030 -12.583 -3.185 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -0.526 -10.202 -4.529 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -2.895 -11.319 -1.111 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -0.009 -8.027 -3.447 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -2.439 -9.114 -0.070 1.00 0.00 H new ATOM 0 HZ PHE A 56 -0.977 -7.469 -1.228 1.00 0.00 H new ATOM 857 N PRO A 57 0.457 -13.490 -5.190 1.00 0.00 N ATOM 858 CA PRO A 57 1.627 -13.174 -5.989 1.00 0.00 C ATOM 859 C PRO A 57 1.632 -11.683 -6.288 1.00 0.00 C ATOM 860 O PRO A 57 0.669 -11.157 -6.853 1.00 0.00 O ATOM 861 CB PRO A 57 1.517 -13.990 -7.277 1.00 0.00 C ATOM 862 CG PRO A 57 0.104 -14.570 -7.305 1.00 0.00 C ATOM 863 CD PRO A 57 -0.540 -14.180 -5.986 1.00 0.00 C ATOM 0 HA PRO A 57 2.555 -13.417 -5.471 1.00 0.00 H new ATOM 0 HB2 PRO A 57 1.696 -13.362 -8.150 1.00 0.00 H new ATOM 0 HB3 PRO A 57 2.263 -14.785 -7.297 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -0.463 -14.174 -8.147 1.00 0.00 H new ATOM 0 HG3 PRO A 57 0.130 -15.654 -7.420 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -1.403 -13.537 -6.158 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -0.902 -15.065 -5.462 1.00 0.00 H new ATOM 871 N LYS A 58 2.724 -10.993 -5.956 1.00 0.00 N ATOM 872 CA LYS A 58 2.781 -9.551 -6.155 1.00 0.00 C ATOM 873 C LYS A 58 2.724 -9.163 -7.632 1.00 0.00 C ATOM 874 O LYS A 58 2.519 -7.988 -7.933 1.00 0.00 O ATOM 875 CB LYS A 58 4.036 -8.965 -5.499 1.00 0.00 C ATOM 876 CG LYS A 58 5.231 -8.914 -6.464 1.00 0.00 C ATOM 877 CD LYS A 58 6.566 -8.643 -5.771 1.00 0.00 C ATOM 878 CE LYS A 58 7.549 -9.663 -6.284 1.00 0.00 C ATOM 879 NZ LYS A 58 8.891 -9.571 -5.697 1.00 0.00 N ATOM 0 H LYS A 58 3.567 -11.404 -5.555 1.00 0.00 H new ATOM 0 HA LYS A 58 1.897 -9.130 -5.676 1.00 0.00 H new ATOM 0 HB2 LYS A 58 3.819 -7.959 -5.140 1.00 0.00 H new ATOM 0 HB3 LYS A 58 4.301 -9.564 -4.628 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.295 -9.861 -7.000 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.053 -8.138 -7.208 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.913 -7.632 -5.986 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.461 -8.720 -4.689 1.00 0.00 H new ATOM 0 HE2 LYS A 58 7.151 -10.659 -6.092 1.00 0.00 H new ATOM 0 HE3 LYS A 58 7.632 -9.556 -7.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 9.420 -10.442 -5.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 9.393 -8.756 -6.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 8.812 -9.449 -4.667 1.00 0.00 H new ATOM 893 N SER A 59 2.998 -10.083 -8.556 1.00 0.00 N ATOM 894 CA SER A 59 3.090 -9.744 -9.963 1.00 0.00 C ATOM 895 C SER A 59 1.726 -9.330 -10.519 1.00 0.00 C ATOM 896 O SER A 59 1.659 -8.565 -11.482 1.00 0.00 O ATOM 897 CB SER A 59 3.693 -10.925 -10.707 1.00 0.00 C ATOM 898 OG SER A 59 3.089 -12.146 -10.325 1.00 0.00 O ATOM 0 H SER A 59 3.159 -11.069 -8.348 1.00 0.00 H new ATOM 0 HA SER A 59 3.741 -8.881 -10.100 1.00 0.00 H new ATOM 0 HB2 SER A 59 3.572 -10.779 -11.780 1.00 0.00 H new ATOM 0 HB3 SER A 59 4.764 -10.971 -10.510 1.00 0.00 H new ATOM 0 HG SER A 59 3.597 -12.546 -9.589 1.00 0.00 H new ATOM 904 N TYR A 60 0.655 -9.788 -9.869 1.00 0.00 N ATOM 905 CA TYR A 60 -0.726 -9.444 -10.155 1.00 0.00 C ATOM 906 C TYR A 60 -1.101 -8.057 -9.623 1.00 0.00 C ATOM 907 O TYR A 60 -2.237 -7.639 -9.822 1.00 0.00 O ATOM 908 CB TYR A 60 -1.631 -10.489 -9.486 1.00 0.00 C ATOM 909 CG TYR A 60 -1.663 -11.860 -10.134 1.00 0.00 C ATOM 910 CD1 TYR A 60 -0.502 -12.651 -10.210 1.00 0.00 C ATOM 911 CD2 TYR A 60 -2.883 -12.382 -10.599 1.00 0.00 C ATOM 912 CE1 TYR A 60 -0.555 -13.956 -10.718 1.00 0.00 C ATOM 913 CE2 TYR A 60 -2.944 -13.677 -11.137 1.00 0.00 C ATOM 914 CZ TYR A 60 -1.785 -14.482 -11.181 1.00 0.00 C ATOM 915 OH TYR A 60 -1.870 -15.758 -11.648 1.00 0.00 O ATOM 0 H TYR A 60 0.739 -10.442 -9.090 1.00 0.00 H new ATOM 0 HA TYR A 60 -0.856 -9.431 -11.237 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -1.311 -10.607 -8.451 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -2.648 -10.097 -9.463 1.00 0.00 H new ATOM 0 HD1 TYR A 60 0.441 -12.248 -9.873 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -3.779 -11.782 -10.542 1.00 0.00 H new ATOM 0 HE1 TYR A 60 0.340 -14.559 -10.756 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -3.880 -14.059 -11.518 1.00 0.00 H new ATOM 0 HH TYR A 60 -2.792 -15.946 -11.921 1.00 0.00 H new ATOM 925 N VAL A 61 -0.211 -7.353 -8.919 1.00 0.00 N ATOM 926 CA VAL A 61 -0.514 -6.093 -8.249 1.00 0.00 C ATOM 927 C VAL A 61 0.606 -5.088 -8.554 1.00 0.00 C ATOM 928 O VAL A 61 1.622 -5.436 -9.169 1.00 0.00 O ATOM 929 CB VAL A 61 -0.789 -6.314 -6.738 1.00 0.00 C ATOM 930 CG1 VAL A 61 -1.617 -7.588 -6.465 1.00 0.00 C ATOM 931 CG2 VAL A 61 0.479 -6.372 -5.873 1.00 0.00 C ATOM 0 H VAL A 61 0.757 -7.651 -8.799 1.00 0.00 H new ATOM 0 HA VAL A 61 -1.440 -5.665 -8.634 1.00 0.00 H new ATOM 0 HB VAL A 61 -1.360 -5.431 -6.452 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -1.780 -7.693 -5.392 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -2.579 -7.512 -6.972 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -1.078 -8.459 -6.837 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.202 -6.529 -4.831 1.00 0.00 H new ATOM 0 HG22 VAL A 61 1.111 -7.195 -6.208 1.00 0.00 H new ATOM 0 HG23 VAL A 61 1.026 -5.434 -5.966 1.00 0.00 H new ATOM 941 N LYS A 62 0.449 -3.846 -8.098 1.00 0.00 N ATOM 942 CA LYS A 62 1.544 -2.889 -7.970 1.00 0.00 C ATOM 943 C LYS A 62 1.394 -2.167 -6.642 1.00 0.00 C ATOM 944 O LYS A 62 0.264 -1.912 -6.226 1.00 0.00 O ATOM 945 CB LYS A 62 1.548 -1.905 -9.153 1.00 0.00 C ATOM 946 CG LYS A 62 0.252 -1.077 -9.289 1.00 0.00 C ATOM 947 CD LYS A 62 0.264 -0.207 -10.548 1.00 0.00 C ATOM 948 CE LYS A 62 1.166 1.019 -10.372 1.00 0.00 C ATOM 949 NZ LYS A 62 1.442 1.682 -11.662 1.00 0.00 N ATOM 0 H LYS A 62 -0.454 -3.473 -7.804 1.00 0.00 H new ATOM 0 HA LYS A 62 2.502 -3.409 -7.990 1.00 0.00 H new ATOM 0 HB2 LYS A 62 2.392 -1.224 -9.042 1.00 0.00 H new ATOM 0 HB3 LYS A 62 1.708 -2.463 -10.075 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -0.607 -1.748 -9.319 1.00 0.00 H new ATOM 0 HG3 LYS A 62 0.131 -0.443 -8.410 1.00 0.00 H new ATOM 0 HD2 LYS A 62 0.611 -0.797 -11.396 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -0.751 0.116 -10.778 1.00 0.00 H new ATOM 0 HE2 LYS A 62 0.690 1.727 -9.693 1.00 0.00 H new ATOM 0 HE3 LYS A 62 2.106 0.716 -9.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 2.055 2.507 -11.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 1.918 1.014 -12.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 0.547 1.993 -12.091 1.00 0.00 H new ATOM 963 N ILE A 63 2.505 -1.785 -6.011 1.00 0.00 N ATOM 964 CA ILE A 63 2.473 -0.803 -4.932 1.00 0.00 C ATOM 965 C ILE A 63 1.970 0.499 -5.534 1.00 0.00 C ATOM 966 O ILE A 63 2.152 0.763 -6.727 1.00 0.00 O ATOM 967 CB ILE A 63 3.889 -0.674 -4.311 1.00 0.00 C ATOM 968 CG1 ILE A 63 4.121 -1.869 -3.369 1.00 0.00 C ATOM 969 CG2 ILE A 63 4.212 0.685 -3.661 1.00 0.00 C ATOM 970 CD1 ILE A 63 5.302 -1.778 -2.387 1.00 0.00 C ATOM 0 H ILE A 63 3.435 -2.141 -6.230 1.00 0.00 H new ATOM 0 HA ILE A 63 1.807 -1.097 -4.121 1.00 0.00 H new ATOM 0 HB ILE A 63 4.605 -0.703 -5.132 1.00 0.00 H new ATOM 0 HG12 ILE A 63 3.211 -2.022 -2.788 1.00 0.00 H new ATOM 0 HG13 ILE A 63 4.261 -2.759 -3.982 1.00 0.00 H new ATOM 0 HG21 ILE A 63 5.225 0.665 -3.260 1.00 0.00 H new ATOM 0 HG22 ILE A 63 4.134 1.474 -4.409 1.00 0.00 H new ATOM 0 HG23 ILE A 63 3.506 0.879 -2.854 1.00 0.00 H new ATOM 0 HD11 ILE A 63 5.347 -2.687 -1.787 1.00 0.00 H new ATOM 0 HD12 ILE A 63 6.231 -1.666 -2.945 1.00 0.00 H new ATOM 0 HD13 ILE A 63 5.166 -0.917 -1.733 1.00 0.00 H new ATOM 982 N ILE A 64 1.348 1.309 -4.688 1.00 0.00 N ATOM 983 CA ILE A 64 0.808 2.605 -5.042 1.00 0.00 C ATOM 984 C ILE A 64 1.524 3.620 -4.154 1.00 0.00 C ATOM 985 O ILE A 64 1.745 3.331 -2.976 1.00 0.00 O ATOM 986 CB ILE A 64 -0.710 2.683 -4.799 1.00 0.00 C ATOM 987 CG1 ILE A 64 -1.437 1.336 -4.841 1.00 0.00 C ATOM 988 CG2 ILE A 64 -1.358 3.625 -5.819 1.00 0.00 C ATOM 989 CD1 ILE A 64 -2.851 1.488 -4.311 1.00 0.00 C ATOM 0 H ILE A 64 1.203 1.070 -3.707 1.00 0.00 H new ATOM 0 HA ILE A 64 0.964 2.799 -6.103 1.00 0.00 H new ATOM 0 HB ILE A 64 -0.816 3.060 -3.782 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -1.462 0.960 -5.864 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -0.894 0.602 -4.245 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -2.432 3.673 -5.639 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -0.928 4.622 -5.718 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -1.176 3.251 -6.827 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -3.358 0.524 -4.346 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -2.817 1.843 -3.281 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -3.394 2.206 -4.925 1.00 0.00 H new ATOM 1001 N PRO A 65 1.881 4.793 -4.681 1.00 0.00 N ATOM 1002 CA PRO A 65 2.597 5.803 -3.928 1.00 0.00 C ATOM 1003 C PRO A 65 1.665 6.605 -3.015 1.00 0.00 C ATOM 1004 O PRO A 65 2.054 6.961 -1.904 1.00 0.00 O ATOM 1005 CB PRO A 65 3.282 6.656 -4.995 1.00 0.00 C ATOM 1006 CG PRO A 65 2.364 6.551 -6.212 1.00 0.00 C ATOM 1007 CD PRO A 65 1.709 5.179 -6.064 1.00 0.00 C ATOM 0 HA PRO A 65 3.324 5.376 -3.237 1.00 0.00 H new ATOM 0 HB2 PRO A 65 3.391 7.690 -4.668 1.00 0.00 H new ATOM 0 HB3 PRO A 65 4.282 6.285 -5.219 1.00 0.00 H new ATOM 0 HG2 PRO A 65 1.621 7.349 -6.222 1.00 0.00 H new ATOM 0 HG3 PRO A 65 2.925 6.627 -7.143 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.652 5.223 -6.327 1.00 0.00 H new ATOM 0 HD3 PRO A 65 2.174 4.453 -6.731 1.00 0.00 H new