USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 315 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 9 TYR OH : rot -65:sc= -0.449! USER MOD Set 1.2: A 40 LYS NZ :NH3+ -143:sc= -0.527 (180deg=-2.05!) USER MOD Set 2.1: A 26 CYS SG : rot 180:sc= -2.18! USER MOD Set 2.2: A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.1: A 20 TYR OH : rot -160:sc= -1.16! USER MOD Set 3.2: A 29 GLN : amide:sc= -8.99! C(o=-10!,f=-11!) USER MOD Single : A 7 ASN : amide:sc= -0.278 K(o=-0.28,f=-1.8!) USER MOD Single : A 21 ASN : amide:sc= -0.997! C(o=-1!,f=-1.2!) USER MOD Single : A 22 THR OG1 : rot -150:sc= -1.15 USER MOD Single : A 24 ASN : amide:sc= -0.103 X(o=-0.1,f=-0.056) USER MOD Single : A 28 ASN : amide:sc= -0.246 X(o=-0.25,f=-0.033) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= -0.019 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 ASN : amide:sc= -0.493 K(o=-0.49,f=-2.3!) USER MOD Single : A 43 SER OG : rot 63:sc= 0.919 USER MOD Single : A 44 TYR OH : rot 180:sc= -0.0117 USER MOD Single : A 46 GLN : amide:sc= 0 K(o=0,f=-0.5) USER MOD Single : A 48 LYS NZ :NH3+ -151:sc= -0.0912 (180deg=-0.606) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 6 -7.439 11.982 2.170 1.00 0.00 N ATOM 2 CA GLY A 6 -6.875 10.946 3.076 1.00 0.00 C ATOM 3 C GLY A 6 -7.728 9.675 3.048 1.00 0.00 C ATOM 4 O GLY A 6 -8.835 9.645 3.550 1.00 0.00 O ATOM 0 HA2 GLY A 6 -5.854 10.711 2.775 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.826 11.334 4.093 1.00 0.00 H new ATOM 8 N ASN A 7 -7.208 8.616 2.485 1.00 0.00 N ATOM 9 CA ASN A 7 -7.956 7.343 2.442 1.00 0.00 C ATOM 10 C ASN A 7 -7.086 6.247 3.045 1.00 0.00 C ATOM 11 O ASN A 7 -5.899 6.419 3.220 1.00 0.00 O ATOM 12 CB ASN A 7 -8.275 6.969 1.001 1.00 0.00 C ATOM 13 CG ASN A 7 -8.999 8.124 0.306 1.00 0.00 C ATOM 14 OD1 ASN A 7 -8.432 8.793 -0.535 1.00 0.00 O ATOM 15 ND2 ASN A 7 -10.239 8.387 0.620 1.00 0.00 N ATOM 0 H ASN A 7 -6.286 8.587 2.050 1.00 0.00 H new ATOM 0 HA ASN A 7 -8.885 7.453 3.001 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.355 6.732 0.466 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -8.896 6.074 0.978 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -10.730 9.153 0.159 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -10.716 7.826 1.326 1.00 0.00 H new ATOM 22 N PHE A 8 -7.656 5.112 3.335 1.00 0.00 N ATOM 23 CA PHE A 8 -6.845 4.001 3.908 1.00 0.00 C ATOM 24 C PHE A 8 -6.558 2.998 2.798 1.00 0.00 C ATOM 25 O PHE A 8 -7.423 2.694 2.002 1.00 0.00 O ATOM 26 CB PHE A 8 -7.631 3.307 5.025 1.00 0.00 C ATOM 27 CG PHE A 8 -7.754 4.228 6.217 1.00 0.00 C ATOM 28 CD1 PHE A 8 -6.759 4.235 7.202 1.00 0.00 C ATOM 29 CD2 PHE A 8 -8.866 5.070 6.340 1.00 0.00 C ATOM 30 CE1 PHE A 8 -6.877 5.084 8.310 1.00 0.00 C ATOM 31 CE2 PHE A 8 -8.984 5.918 7.448 1.00 0.00 C ATOM 32 CZ PHE A 8 -7.990 5.925 8.432 1.00 0.00 C ATOM 0 H PHE A 8 -8.646 4.905 3.201 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.915 4.393 4.319 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.622 3.029 4.666 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -7.128 2.385 5.317 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.901 3.586 7.108 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -9.633 5.065 5.580 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -6.110 5.090 9.070 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -9.842 6.567 7.543 1.00 0.00 H new ATOM 0 HZ PHE A 8 -8.081 6.579 9.286 1.00 0.00 H new ATOM 42 N TYR A 9 -5.363 2.480 2.708 1.00 0.00 N ATOM 43 CA TYR A 9 -5.105 1.509 1.604 1.00 0.00 C ATOM 44 C TYR A 9 -4.337 0.285 2.073 1.00 0.00 C ATOM 45 O TYR A 9 -3.156 0.349 2.325 1.00 0.00 O ATOM 46 CB TYR A 9 -4.321 2.170 0.478 1.00 0.00 C ATOM 47 CG TYR A 9 -5.100 1.962 -0.785 1.00 0.00 C ATOM 48 CD1 TYR A 9 -5.325 0.661 -1.238 1.00 0.00 C ATOM 49 CD2 TYR A 9 -5.632 3.053 -1.476 1.00 0.00 C ATOM 50 CE1 TYR A 9 -6.085 0.448 -2.388 1.00 0.00 C ATOM 51 CE2 TYR A 9 -6.387 2.840 -2.634 1.00 0.00 C ATOM 52 CZ TYR A 9 -6.616 1.540 -3.091 1.00 0.00 C ATOM 53 OH TYR A 9 -7.374 1.341 -4.227 1.00 0.00 O ATOM 0 H TYR A 9 -4.577 2.677 3.328 1.00 0.00 H new ATOM 0 HA TYR A 9 -6.083 1.187 1.247 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.186 3.233 0.676 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.326 1.732 0.393 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.912 -0.179 -0.699 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -5.461 4.057 -1.118 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -6.265 -0.558 -2.737 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -6.793 3.682 -3.175 1.00 0.00 H new ATOM 0 HH TYR A 9 -6.814 0.948 -4.929 1.00 0.00 H new ATOM 63 N ALA A 10 -4.986 -0.851 2.115 1.00 0.00 N ATOM 64 CA ALA A 10 -4.265 -2.097 2.502 1.00 0.00 C ATOM 65 C ALA A 10 -3.516 -2.554 1.263 1.00 0.00 C ATOM 66 O ALA A 10 -4.016 -3.316 0.467 1.00 0.00 O ATOM 67 CB ALA A 10 -5.264 -3.176 2.917 1.00 0.00 C ATOM 0 H ALA A 10 -5.976 -0.968 1.900 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.593 -1.918 3.341 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.726 -4.081 3.198 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.848 -2.823 3.767 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.931 -3.394 2.083 1.00 0.00 H new ATOM 73 N VAL A 11 -2.346 -2.035 1.064 1.00 0.00 N ATOM 74 CA VAL A 11 -1.591 -2.365 -0.173 1.00 0.00 C ATOM 75 C VAL A 11 -0.404 -3.284 0.094 1.00 0.00 C ATOM 76 O VAL A 11 0.191 -3.263 1.154 1.00 0.00 O ATOM 77 CB VAL A 11 -1.074 -1.057 -0.749 1.00 0.00 C ATOM 78 CG1 VAL A 11 -0.352 -1.333 -2.053 1.00 0.00 C ATOM 79 CG2 VAL A 11 -2.252 -0.119 -1.000 1.00 0.00 C ATOM 0 H VAL A 11 -1.875 -1.395 1.704 1.00 0.00 H new ATOM 0 HA VAL A 11 -2.257 -2.889 -0.859 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.383 -0.591 -0.047 1.00 0.00 H new ATOM 0 HG11 VAL A 11 0.020 -0.396 -2.468 1.00 0.00 H new ATOM 0 HG12 VAL A 11 0.485 -2.006 -1.870 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.041 -1.795 -2.760 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -1.887 0.821 -1.413 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.942 -0.582 -1.706 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -2.770 0.074 -0.060 1.00 0.00 H new ATOM 89 N ARG A 12 -0.035 -4.073 -0.886 1.00 0.00 N ATOM 90 CA ARG A 12 1.134 -4.965 -0.706 1.00 0.00 C ATOM 91 C ARG A 12 2.003 -4.941 -1.966 1.00 0.00 C ATOM 92 O ARG A 12 3.161 -4.574 -1.925 1.00 0.00 O ATOM 93 CB ARG A 12 0.663 -6.394 -0.430 1.00 0.00 C ATOM 94 CG ARG A 12 0.143 -6.496 1.005 1.00 0.00 C ATOM 95 CD ARG A 12 0.451 -7.888 1.559 1.00 0.00 C ATOM 96 NE ARG A 12 -0.775 -8.733 1.485 1.00 0.00 N ATOM 97 CZ ARG A 12 -0.753 -9.960 1.932 1.00 0.00 C ATOM 98 NH1 ARG A 12 0.303 -10.413 2.553 1.00 0.00 N ATOM 99 NH2 ARG A 12 -1.790 -10.734 1.761 1.00 0.00 N ATOM 0 H ARG A 12 -0.495 -4.132 -1.795 1.00 0.00 H new ATOM 0 HA ARG A 12 1.722 -4.614 0.142 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.123 -6.670 -1.133 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.485 -7.094 -0.580 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.610 -5.733 1.628 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.931 -6.313 1.028 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.258 -8.348 0.989 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.793 -7.813 2.591 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.632 -8.352 1.085 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.113 -9.808 2.690 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.318 -11.372 2.901 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.616 -10.380 1.279 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.774 -11.692 2.110 1.00 0.00 H new ATOM 195 N GLY A 18 1.839 -1.885 3.129 1.00 0.00 N ATOM 196 CA GLY A 18 1.083 -1.747 4.403 1.00 0.00 C ATOM 197 C GLY A 18 -0.189 -0.943 4.160 1.00 0.00 C ATOM 198 O GLY A 18 -0.617 -0.764 3.036 1.00 0.00 O ATOM 0 HA2 GLY A 18 0.833 -2.732 4.797 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.701 -1.251 5.152 1.00 0.00 H new ATOM 202 N ILE A 19 -0.811 -0.470 5.203 1.00 0.00 N ATOM 203 CA ILE A 19 -2.059 0.298 5.029 1.00 0.00 C ATOM 204 C ILE A 19 -1.773 1.799 4.981 1.00 0.00 C ATOM 205 O ILE A 19 -1.282 2.380 5.928 1.00 0.00 O ATOM 206 CB ILE A 19 -3.015 -0.025 6.174 1.00 0.00 C ATOM 207 CG1 ILE A 19 -3.657 -1.372 5.880 1.00 0.00 C ATOM 208 CG2 ILE A 19 -4.105 1.048 6.278 1.00 0.00 C ATOM 209 CD1 ILE A 19 -4.589 -1.753 7.020 1.00 0.00 C ATOM 0 H ILE A 19 -0.502 -0.586 6.168 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.519 0.015 4.082 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.469 -0.053 7.117 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.212 -1.325 4.943 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -2.887 -2.134 5.756 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -4.779 0.804 7.099 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.644 2.018 6.463 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.668 1.086 5.346 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -5.048 -2.718 6.807 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.021 -1.818 7.948 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.367 -0.996 7.123 1.00 0.00 H new ATOM 221 N TYR A 20 -2.097 2.433 3.887 1.00 0.00 N ATOM 222 CA TYR A 20 -1.863 3.897 3.784 1.00 0.00 C ATOM 223 C TYR A 20 -3.000 4.628 4.455 1.00 0.00 C ATOM 224 O TYR A 20 -3.960 4.037 4.912 1.00 0.00 O ATOM 225 CB TYR A 20 -1.859 4.343 2.335 1.00 0.00 C ATOM 226 CG TYR A 20 -0.838 3.550 1.558 1.00 0.00 C ATOM 227 CD1 TYR A 20 0.424 3.312 2.115 1.00 0.00 C ATOM 228 CD2 TYR A 20 -1.146 3.058 0.287 1.00 0.00 C ATOM 229 CE1 TYR A 20 1.378 2.579 1.401 1.00 0.00 C ATOM 230 CE2 TYR A 20 -0.191 2.326 -0.429 1.00 0.00 C ATOM 231 CZ TYR A 20 1.069 2.086 0.129 1.00 0.00 C ATOM 232 OH TYR A 20 2.007 1.364 -0.578 1.00 0.00 O ATOM 0 H TYR A 20 -2.513 1.999 3.063 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.903 4.115 4.251 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.849 4.204 1.900 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.630 5.407 2.273 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.661 3.695 3.097 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.120 3.242 -0.143 1.00 0.00 H new ATOM 0 HE1 TYR A 20 2.351 2.394 1.831 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.427 1.947 -1.412 1.00 0.00 H new ATOM 0 HH TYR A 20 1.775 1.370 -1.530 1.00 0.00 H new ATOM 242 N ASN A 21 -2.887 5.915 4.500 1.00 0.00 N ATOM 243 CA ASN A 21 -3.918 6.747 5.127 1.00 0.00 C ATOM 244 C ASN A 21 -3.778 8.143 4.532 1.00 0.00 C ATOM 245 O ASN A 21 -3.472 9.101 5.214 1.00 0.00 O ATOM 246 CB ASN A 21 -3.599 6.752 6.596 1.00 0.00 C ATOM 247 CG ASN A 21 -4.341 7.887 7.305 1.00 0.00 C ATOM 248 OD1 ASN A 21 -5.506 8.120 7.049 1.00 0.00 O ATOM 249 ND2 ASN A 21 -3.713 8.608 8.193 1.00 0.00 N ATOM 0 H ASN A 21 -2.098 6.434 4.116 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.936 6.392 4.966 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.879 5.796 7.038 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.525 6.867 6.740 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.200 9.366 8.671 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.735 8.414 8.409 1.00 0.00 H new ATOM 256 N THR A 22 -3.959 8.248 3.244 1.00 0.00 N ATOM 257 CA THR A 22 -3.793 9.556 2.573 1.00 0.00 C ATOM 258 C THR A 22 -4.520 9.535 1.235 1.00 0.00 C ATOM 259 O THR A 22 -4.742 8.487 0.668 1.00 0.00 O ATOM 260 CB THR A 22 -2.303 9.794 2.325 1.00 0.00 C ATOM 261 OG1 THR A 22 -1.544 9.101 3.305 1.00 0.00 O ATOM 262 CG2 THR A 22 -1.996 11.285 2.400 1.00 0.00 C ATOM 0 H THR A 22 -4.216 7.476 2.629 1.00 0.00 H new ATOM 0 HA THR A 22 -4.204 10.348 3.199 1.00 0.00 H new ATOM 0 HB THR A 22 -2.041 9.426 1.333 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.707 9.582 3.471 1.00 0.00 H new ATOM 0 HG21 THR A 22 -0.933 11.447 2.222 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.575 11.814 1.643 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.260 11.662 3.388 1.00 0.00 H new ATOM 270 N TRP A 23 -4.881 10.669 0.710 1.00 0.00 N ATOM 271 CA TRP A 23 -5.550 10.665 -0.615 1.00 0.00 C ATOM 272 C TRP A 23 -4.459 10.454 -1.658 1.00 0.00 C ATOM 273 O TRP A 23 -4.631 9.748 -2.630 1.00 0.00 O ATOM 274 CB TRP A 23 -6.262 11.993 -0.862 1.00 0.00 C ATOM 275 CG TRP A 23 -6.613 12.113 -2.309 1.00 0.00 C ATOM 276 CD1 TRP A 23 -7.779 11.709 -2.864 1.00 0.00 C ATOM 277 CD2 TRP A 23 -5.812 12.663 -3.390 1.00 0.00 C ATOM 278 NE1 TRP A 23 -7.742 11.977 -4.221 1.00 0.00 N ATOM 279 CE2 TRP A 23 -6.550 12.566 -4.593 1.00 0.00 C ATOM 280 CE3 TRP A 23 -4.529 13.231 -3.441 1.00 0.00 C ATOM 281 CZ2 TRP A 23 -6.030 13.017 -5.806 1.00 0.00 C ATOM 282 CZ3 TRP A 23 -4.002 13.687 -4.660 1.00 0.00 C ATOM 283 CH2 TRP A 23 -4.752 13.579 -5.840 1.00 0.00 C ATOM 0 H TRP A 23 -4.744 11.586 1.134 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.302 9.877 -0.665 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.164 12.052 -0.253 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -5.620 12.822 -0.563 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.603 11.253 -2.335 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -8.502 11.765 -4.867 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.944 13.318 -2.537 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -6.611 12.932 -6.712 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -3.014 14.123 -4.689 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -4.341 13.930 -6.775 1.00 0.00 H new ATOM 294 N ASN A 24 -3.321 11.062 -1.438 1.00 0.00 N ATOM 295 CA ASN A 24 -2.193 10.905 -2.379 1.00 0.00 C ATOM 296 C ASN A 24 -1.643 9.487 -2.246 1.00 0.00 C ATOM 297 O ASN A 24 -1.614 8.733 -3.197 1.00 0.00 O ATOM 298 CB ASN A 24 -1.098 11.917 -2.047 1.00 0.00 C ATOM 299 CG ASN A 24 -0.197 12.114 -3.268 1.00 0.00 C ATOM 300 OD1 ASN A 24 -0.649 12.563 -4.303 1.00 0.00 O ATOM 301 ND2 ASN A 24 1.064 11.792 -3.192 1.00 0.00 N ATOM 0 H ASN A 24 -3.132 11.664 -0.637 1.00 0.00 H new ATOM 0 HA ASN A 24 -2.533 11.079 -3.400 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.544 12.868 -1.754 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -0.509 11.566 -1.200 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.672 11.917 -4.001 1.00 0.00 H new ATOM 0 HD22 ASN A 24 1.443 11.415 -2.323 1.00 0.00 H new ATOM 308 N GLU A 25 -1.226 9.108 -1.063 1.00 0.00 N ATOM 309 CA GLU A 25 -0.704 7.730 -0.866 1.00 0.00 C ATOM 310 C GLU A 25 -1.634 6.760 -1.584 1.00 0.00 C ATOM 311 O GLU A 25 -1.217 5.760 -2.131 1.00 0.00 O ATOM 312 CB GLU A 25 -0.699 7.397 0.627 1.00 0.00 C ATOM 313 CG GLU A 25 0.399 8.190 1.337 1.00 0.00 C ATOM 314 CD GLU A 25 1.721 8.025 0.584 1.00 0.00 C ATOM 315 OE1 GLU A 25 2.040 6.903 0.226 1.00 0.00 O ATOM 316 OE2 GLU A 25 2.393 9.023 0.378 1.00 0.00 O ATOM 0 H GLU A 25 -1.226 9.696 -0.229 1.00 0.00 H new ATOM 0 HA GLU A 25 0.310 7.653 -1.260 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.669 7.633 1.064 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.537 6.329 0.769 1.00 0.00 H new ATOM 0 HG2 GLU A 25 0.126 9.244 1.386 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.508 7.841 2.364 1.00 0.00 H new ATOM 323 N CYS A 26 -2.899 7.064 -1.598 1.00 0.00 N ATOM 324 CA CYS A 26 -3.866 6.176 -2.286 1.00 0.00 C ATOM 325 C CYS A 26 -3.531 6.136 -3.771 1.00 0.00 C ATOM 326 O CYS A 26 -2.805 5.282 -4.245 1.00 0.00 O ATOM 327 CB CYS A 26 -5.276 6.733 -2.047 1.00 0.00 C ATOM 328 SG CYS A 26 -6.433 6.119 -3.299 1.00 0.00 S ATOM 0 H CYS A 26 -3.304 7.892 -1.161 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.816 5.158 -1.900 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -5.622 6.445 -1.054 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -5.250 7.822 -2.072 1.00 0.00 H new ATOM 0 HG CYS A 26 -7.617 6.604 -3.071 1.00 0.00 H new ATOM 334 N LYS A 27 -4.051 7.060 -4.494 1.00 0.00 N ATOM 335 CA LYS A 27 -3.794 7.132 -5.940 1.00 0.00 C ATOM 336 C LYS A 27 -2.288 7.117 -6.210 1.00 0.00 C ATOM 337 O LYS A 27 -1.811 6.427 -7.088 1.00 0.00 O ATOM 338 CB LYS A 27 -4.392 8.443 -6.392 1.00 0.00 C ATOM 339 CG LYS A 27 -5.761 8.199 -7.031 1.00 0.00 C ATOM 340 CD LYS A 27 -6.840 8.917 -6.218 1.00 0.00 C ATOM 341 CE LYS A 27 -8.221 8.544 -6.759 1.00 0.00 C ATOM 342 NZ LYS A 27 -9.146 8.277 -5.621 1.00 0.00 N ATOM 0 H LYS A 27 -4.663 7.793 -4.134 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.227 6.285 -6.472 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.493 9.119 -5.543 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.728 8.928 -7.108 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.764 8.561 -8.059 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.971 7.130 -7.069 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.763 8.640 -5.167 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.695 9.996 -6.275 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.612 9.353 -7.377 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.148 7.663 -7.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -10.085 8.023 -5.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.775 7.492 -5.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.224 9.129 -5.030 1.00 0.00 H new ATOM 356 N ASN A 28 -1.534 7.876 -5.462 1.00 0.00 N ATOM 357 CA ASN A 28 -0.061 7.905 -5.678 1.00 0.00 C ATOM 358 C ASN A 28 0.479 6.474 -5.678 1.00 0.00 C ATOM 359 O ASN A 28 1.258 6.095 -6.531 1.00 0.00 O ATOM 360 CB ASN A 28 0.606 8.701 -4.554 1.00 0.00 C ATOM 361 CG ASN A 28 1.964 9.216 -5.030 1.00 0.00 C ATOM 362 OD1 ASN A 28 2.975 8.973 -4.401 1.00 0.00 O ATOM 363 ND2 ASN A 28 2.031 9.926 -6.125 1.00 0.00 N ATOM 0 H ASN A 28 -1.875 8.477 -4.711 1.00 0.00 H new ATOM 0 HA ASN A 28 0.157 8.378 -6.635 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -0.029 9.537 -4.260 1.00 0.00 H new ATOM 0 HB3 ASN A 28 0.732 8.071 -3.673 1.00 0.00 H new ATOM 0 HD21 ASN A 28 2.932 10.276 -6.452 1.00 0.00 H new ATOM 0 HD22 ASN A 28 1.183 10.130 -6.653 1.00 0.00 H new ATOM 370 N GLN A 29 0.072 5.675 -4.730 1.00 0.00 N ATOM 371 CA GLN A 29 0.564 4.272 -4.682 1.00 0.00 C ATOM 372 C GLN A 29 -0.072 3.472 -5.819 1.00 0.00 C ATOM 373 O GLN A 29 0.505 2.527 -6.321 1.00 0.00 O ATOM 374 CB GLN A 29 0.196 3.647 -3.337 1.00 0.00 C ATOM 375 CG GLN A 29 0.920 4.396 -2.217 1.00 0.00 C ATOM 376 CD GLN A 29 2.220 3.671 -1.872 1.00 0.00 C ATOM 377 OE1 GLN A 29 2.686 2.840 -2.628 1.00 0.00 O ATOM 378 NE2 GLN A 29 2.826 3.947 -0.752 1.00 0.00 N ATOM 0 H GLN A 29 -0.579 5.934 -3.988 1.00 0.00 H new ATOM 0 HA GLN A 29 1.648 4.260 -4.796 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -0.882 3.694 -3.184 1.00 0.00 H new ATOM 0 HB3 GLN A 29 0.474 2.593 -3.324 1.00 0.00 H new ATOM 0 HG2 GLN A 29 1.134 5.418 -2.529 1.00 0.00 H new ATOM 0 HG3 GLN A 29 0.282 4.458 -1.336 1.00 0.00 H new ATOM 0 HE21 GLN A 29 2.434 4.644 -0.119 1.00 0.00 H new ATOM 0 HE22 GLN A 29 3.692 3.466 -0.509 1.00 0.00 H new ATOM 387 N VAL A 30 -1.254 3.839 -6.234 1.00 0.00 N ATOM 388 CA VAL A 30 -1.905 3.087 -7.340 1.00 0.00 C ATOM 389 C VAL A 30 -2.673 4.047 -8.251 1.00 0.00 C ATOM 390 O VAL A 30 -3.865 4.233 -8.114 1.00 0.00 O ATOM 391 CB VAL A 30 -2.864 2.049 -6.758 1.00 0.00 C ATOM 392 CG1 VAL A 30 -2.059 0.928 -6.099 1.00 0.00 C ATOM 393 CG2 VAL A 30 -3.753 2.711 -5.707 1.00 0.00 C ATOM 0 H VAL A 30 -1.792 4.620 -5.858 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.137 2.583 -7.927 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.482 1.639 -7.556 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.741 0.186 -5.683 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.418 0.455 -6.843 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.444 1.343 -5.301 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.437 1.971 -5.291 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.132 3.119 -4.910 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.325 3.516 -6.169 1.00 0.00 H new ATOM 403 N ASP A 31 -1.992 4.649 -9.190 1.00 0.00 N ATOM 404 CA ASP A 31 -2.669 5.586 -10.126 1.00 0.00 C ATOM 405 C ASP A 31 -2.680 4.963 -11.521 1.00 0.00 C ATOM 406 O ASP A 31 -3.465 5.325 -12.375 1.00 0.00 O ATOM 407 CB ASP A 31 -1.905 6.909 -10.154 1.00 0.00 C ATOM 408 CG ASP A 31 -2.723 7.963 -10.903 1.00 0.00 C ATOM 409 OD1 ASP A 31 -3.479 7.585 -11.783 1.00 0.00 O ATOM 410 OD2 ASP A 31 -2.579 9.133 -10.585 1.00 0.00 O ATOM 0 H ASP A 31 -0.991 4.530 -9.347 1.00 0.00 H new ATOM 0 HA ASP A 31 -3.692 5.772 -9.800 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -1.705 7.246 -9.137 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.939 6.772 -10.640 1.00 0.00 H new ATOM 415 N GLY A 32 -1.815 4.018 -11.744 1.00 0.00 N ATOM 416 CA GLY A 32 -1.755 3.337 -13.070 1.00 0.00 C ATOM 417 C GLY A 32 -2.037 1.846 -12.871 1.00 0.00 C ATOM 418 O GLY A 32 -3.044 1.339 -13.320 1.00 0.00 O ATOM 0 H GLY A 32 -1.138 3.682 -11.059 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.486 3.772 -13.751 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.774 3.478 -13.523 1.00 0.00 H new ATOM 422 N TYR A 33 -1.151 1.166 -12.175 1.00 0.00 N ATOM 423 CA TYR A 33 -1.309 -0.303 -11.884 1.00 0.00 C ATOM 424 C TYR A 33 -2.303 -0.970 -12.840 1.00 0.00 C ATOM 425 O TYR A 33 -3.503 -0.837 -12.695 1.00 0.00 O ATOM 426 CB TYR A 33 -1.799 -0.481 -10.443 1.00 0.00 C ATOM 427 CG TYR A 33 -3.054 0.331 -10.235 1.00 0.00 C ATOM 428 CD1 TYR A 33 -2.990 1.727 -10.255 1.00 0.00 C ATOM 429 CD2 TYR A 33 -4.280 -0.312 -10.026 1.00 0.00 C ATOM 430 CE1 TYR A 33 -4.149 2.486 -10.068 1.00 0.00 C ATOM 431 CE2 TYR A 33 -5.443 0.447 -9.840 1.00 0.00 C ATOM 432 CZ TYR A 33 -5.377 1.846 -9.861 1.00 0.00 C ATOM 433 OH TYR A 33 -6.522 2.595 -9.677 1.00 0.00 O ATOM 0 H TYR A 33 -0.303 1.578 -11.786 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.338 -0.779 -12.022 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -1.997 -1.534 -10.242 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.027 -0.163 -9.743 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.043 2.221 -10.415 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -4.329 -1.391 -10.008 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -4.097 3.565 -10.083 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -6.390 -0.047 -9.680 1.00 0.00 H new ATOM 0 HH TYR A 33 -7.287 1.996 -9.548 1.00 0.00 H new ATOM 443 N GLY A 34 -1.816 -1.698 -13.806 1.00 0.00 N ATOM 444 CA GLY A 34 -2.733 -2.383 -14.761 1.00 0.00 C ATOM 445 C GLY A 34 -3.566 -3.426 -14.012 1.00 0.00 C ATOM 446 O GLY A 34 -4.539 -3.946 -14.524 1.00 0.00 O ATOM 0 H GLY A 34 -0.822 -1.849 -13.976 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.388 -1.654 -15.239 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.158 -2.862 -15.553 1.00 0.00 H new ATOM 450 N GLY A 35 -3.190 -3.734 -12.803 1.00 0.00 N ATOM 451 CA GLY A 35 -3.953 -4.745 -12.013 1.00 0.00 C ATOM 452 C GLY A 35 -3.272 -4.947 -10.659 1.00 0.00 C ATOM 453 O GLY A 35 -3.030 -6.060 -10.234 1.00 0.00 O ATOM 0 H GLY A 35 -2.385 -3.329 -12.325 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -4.981 -4.411 -11.870 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -3.997 -5.689 -12.555 1.00 0.00 H new ATOM 457 N ALA A 36 -2.957 -3.877 -9.981 1.00 0.00 N ATOM 458 CA ALA A 36 -2.286 -4.000 -8.655 1.00 0.00 C ATOM 459 C ALA A 36 -3.229 -4.697 -7.667 1.00 0.00 C ATOM 460 O ALA A 36 -4.412 -4.830 -7.911 1.00 0.00 O ATOM 461 CB ALA A 36 -1.927 -2.602 -8.138 1.00 0.00 C ATOM 0 H ALA A 36 -3.136 -2.921 -10.289 1.00 0.00 H new ATOM 0 HA ALA A 36 -1.376 -4.591 -8.756 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -1.436 -2.688 -7.169 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.254 -2.115 -8.844 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -2.835 -2.008 -8.034 1.00 0.00 H new ATOM 467 N ILE A 37 -2.715 -5.149 -6.551 1.00 0.00 N ATOM 468 CA ILE A 37 -3.583 -5.844 -5.553 1.00 0.00 C ATOM 469 C ILE A 37 -4.310 -4.812 -4.703 1.00 0.00 C ATOM 470 O ILE A 37 -5.504 -4.890 -4.495 1.00 0.00 O ATOM 471 CB ILE A 37 -2.717 -6.728 -4.643 1.00 0.00 C ATOM 472 CG1 ILE A 37 -3.613 -7.484 -3.653 1.00 0.00 C ATOM 473 CG2 ILE A 37 -1.712 -5.874 -3.872 1.00 0.00 C ATOM 474 CD1 ILE A 37 -4.083 -6.543 -2.535 1.00 0.00 C ATOM 0 H ILE A 37 -1.733 -5.067 -6.288 1.00 0.00 H new ATOM 0 HA ILE A 37 -4.310 -6.463 -6.079 1.00 0.00 H new ATOM 0 HB ILE A 37 -2.173 -7.441 -5.262 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -4.475 -7.898 -4.175 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -3.066 -8.324 -3.225 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -1.106 -6.515 -3.232 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.066 -5.348 -4.575 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.246 -5.149 -3.258 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -4.718 -7.092 -1.840 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.217 -6.150 -2.002 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -4.648 -5.718 -2.968 1.00 0.00 H new ATOM 486 N TYR A 38 -3.567 -3.865 -4.222 1.00 0.00 N ATOM 487 CA TYR A 38 -4.099 -2.769 -3.359 1.00 0.00 C ATOM 488 C TYR A 38 -5.528 -3.028 -2.867 1.00 0.00 C ATOM 489 O TYR A 38 -6.481 -2.981 -3.620 1.00 0.00 O ATOM 490 CB TYR A 38 -4.070 -1.473 -4.151 1.00 0.00 C ATOM 491 CG TYR A 38 -4.978 -1.587 -5.351 1.00 0.00 C ATOM 492 CD1 TYR A 38 -4.534 -2.247 -6.498 1.00 0.00 C ATOM 493 CD2 TYR A 38 -6.257 -1.026 -5.321 1.00 0.00 C ATOM 494 CE1 TYR A 38 -5.367 -2.344 -7.618 1.00 0.00 C ATOM 495 CE2 TYR A 38 -7.093 -1.121 -6.435 1.00 0.00 C ATOM 496 CZ TYR A 38 -6.649 -1.780 -7.588 1.00 0.00 C ATOM 497 OH TYR A 38 -7.473 -1.876 -8.691 1.00 0.00 O ATOM 0 H TYR A 38 -2.564 -3.799 -4.397 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.466 -2.712 -2.473 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -4.389 -0.643 -3.520 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -3.052 -1.256 -4.473 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -3.546 -2.683 -6.521 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -6.600 -0.517 -4.433 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -5.022 -2.854 -8.505 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -8.081 -0.687 -6.408 1.00 0.00 H new ATOM 0 HH TYR A 38 -8.326 -1.433 -8.502 1.00 0.00 H new ATOM 507 N LYS A 39 -5.680 -3.257 -1.589 1.00 0.00 N ATOM 508 CA LYS A 39 -7.034 -3.472 -1.011 1.00 0.00 C ATOM 509 C LYS A 39 -7.517 -2.137 -0.449 1.00 0.00 C ATOM 510 O LYS A 39 -7.366 -1.850 0.724 1.00 0.00 O ATOM 511 CB LYS A 39 -6.960 -4.502 0.121 1.00 0.00 C ATOM 512 CG LYS A 39 -6.400 -5.818 -0.420 1.00 0.00 C ATOM 513 CD LYS A 39 -7.384 -6.417 -1.427 1.00 0.00 C ATOM 514 CE LYS A 39 -7.555 -7.911 -1.145 1.00 0.00 C ATOM 515 NZ LYS A 39 -7.415 -8.673 -2.418 1.00 0.00 N ATOM 0 H LYS A 39 -4.914 -3.304 -0.917 1.00 0.00 H new ATOM 0 HA LYS A 39 -7.717 -3.841 -1.776 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -6.326 -4.129 0.925 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -7.951 -4.664 0.545 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -5.435 -5.646 -0.897 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -6.231 -6.517 0.399 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -8.346 -5.910 -1.357 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -7.018 -6.267 -2.443 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -6.808 -8.244 -0.424 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -8.533 -8.099 -0.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -7.531 -9.689 -2.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -8.144 -8.361 -3.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -6.473 -8.502 -2.823 1.00 0.00 H new ATOM 529 N LYS A 40 -8.069 -1.309 -1.285 1.00 0.00 N ATOM 530 CA LYS A 40 -8.538 0.024 -0.819 1.00 0.00 C ATOM 531 C LYS A 40 -9.307 -0.113 0.492 1.00 0.00 C ATOM 532 O LYS A 40 -9.898 -1.135 0.777 1.00 0.00 O ATOM 533 CB LYS A 40 -9.448 0.641 -1.882 1.00 0.00 C ATOM 534 CG LYS A 40 -9.139 2.130 -2.012 1.00 0.00 C ATOM 535 CD LYS A 40 -10.354 2.951 -1.571 1.00 0.00 C ATOM 536 CE LYS A 40 -11.341 3.077 -2.734 1.00 0.00 C ATOM 537 NZ LYS A 40 -10.614 3.530 -3.953 1.00 0.00 N ATOM 0 H LYS A 40 -8.217 -1.497 -2.276 1.00 0.00 H new ATOM 0 HA LYS A 40 -7.673 0.667 -0.654 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -9.297 0.142 -2.839 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -10.494 0.498 -1.609 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -8.274 2.386 -1.400 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -8.882 2.369 -3.044 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -10.839 2.473 -0.720 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -10.036 3.940 -1.242 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -11.824 2.118 -2.921 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -12.129 3.787 -2.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -11.217 4.182 -4.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -9.739 4.018 -3.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -10.378 2.706 -4.543 1.00 0.00 H new ATOM 551 N PHE A 41 -9.303 0.917 1.294 1.00 0.00 N ATOM 552 CA PHE A 41 -10.033 0.856 2.587 1.00 0.00 C ATOM 553 C PHE A 41 -10.353 2.261 3.086 1.00 0.00 C ATOM 554 O PHE A 41 -9.745 3.241 2.687 1.00 0.00 O ATOM 555 CB PHE A 41 -9.184 0.147 3.623 1.00 0.00 C ATOM 556 CG PHE A 41 -9.696 -1.262 3.781 1.00 0.00 C ATOM 557 CD1 PHE A 41 -10.946 -1.482 4.365 1.00 0.00 C ATOM 558 CD2 PHE A 41 -8.933 -2.344 3.329 1.00 0.00 C ATOM 559 CE1 PHE A 41 -11.436 -2.782 4.500 1.00 0.00 C ATOM 560 CE2 PHE A 41 -9.421 -3.649 3.465 1.00 0.00 C ATOM 561 CZ PHE A 41 -10.673 -3.869 4.052 1.00 0.00 C ATOM 0 H PHE A 41 -8.824 1.798 1.107 1.00 0.00 H new ATOM 0 HA PHE A 41 -10.963 0.309 2.431 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -8.139 0.137 3.313 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -9.230 0.675 4.575 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -11.534 -0.645 4.712 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -7.968 -2.173 2.875 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -12.403 -2.950 4.950 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -8.832 -4.485 3.118 1.00 0.00 H new ATOM 0 HZ PHE A 41 -11.050 -4.875 4.159 1.00 0.00 H new ATOM 571 N ASN A 42 -11.301 2.358 3.968 1.00 0.00 N ATOM 572 CA ASN A 42 -11.683 3.678 4.518 1.00 0.00 C ATOM 573 C ASN A 42 -11.697 3.575 6.037 1.00 0.00 C ATOM 574 O ASN A 42 -12.582 4.081 6.699 1.00 0.00 O ATOM 575 CB ASN A 42 -13.077 4.017 4.014 1.00 0.00 C ATOM 576 CG ASN A 42 -13.072 5.402 3.362 1.00 0.00 C ATOM 577 OD1 ASN A 42 -12.045 5.876 2.921 1.00 0.00 O ATOM 578 ND2 ASN A 42 -14.188 6.073 3.280 1.00 0.00 N ATOM 0 H ASN A 42 -11.833 1.569 4.335 1.00 0.00 H new ATOM 0 HA ASN A 42 -10.981 4.452 4.208 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -13.405 3.267 3.294 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -13.787 3.997 4.841 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -14.198 6.996 2.845 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -15.051 5.675 3.650 1.00 0.00 H new ATOM 585 N SER A 43 -10.733 2.902 6.592 1.00 0.00 N ATOM 586 CA SER A 43 -10.697 2.741 8.061 1.00 0.00 C ATOM 587 C SER A 43 -9.594 1.754 8.429 1.00 0.00 C ATOM 588 O SER A 43 -9.774 0.553 8.366 1.00 0.00 O ATOM 589 CB SER A 43 -12.045 2.201 8.534 1.00 0.00 C ATOM 590 OG SER A 43 -12.773 3.246 9.166 1.00 0.00 O ATOM 0 H SER A 43 -9.967 2.456 6.087 1.00 0.00 H new ATOM 0 HA SER A 43 -10.499 3.701 8.538 1.00 0.00 H new ATOM 0 HB2 SER A 43 -12.610 1.808 7.688 1.00 0.00 H new ATOM 0 HB3 SER A 43 -11.895 1.374 9.229 1.00 0.00 H new ATOM 0 HG SER A 43 -12.964 3.952 8.514 1.00 0.00 H new ATOM 596 N TYR A 44 -8.454 2.256 8.815 1.00 0.00 N ATOM 597 CA TYR A 44 -7.319 1.366 9.201 1.00 0.00 C ATOM 598 C TYR A 44 -7.851 0.161 9.983 1.00 0.00 C ATOM 599 O TYR A 44 -7.264 -0.899 9.980 1.00 0.00 O ATOM 600 CB TYR A 44 -6.349 2.164 10.078 1.00 0.00 C ATOM 601 CG TYR A 44 -5.149 1.319 10.445 1.00 0.00 C ATOM 602 CD1 TYR A 44 -4.885 0.122 9.764 1.00 0.00 C ATOM 603 CD2 TYR A 44 -4.293 1.741 11.469 1.00 0.00 C ATOM 604 CE1 TYR A 44 -3.767 -0.648 10.110 1.00 0.00 C ATOM 605 CE2 TYR A 44 -3.177 0.970 11.814 1.00 0.00 C ATOM 606 CZ TYR A 44 -2.914 -0.224 11.135 1.00 0.00 C ATOM 607 OH TYR A 44 -1.812 -0.983 11.475 1.00 0.00 O ATOM 0 H TYR A 44 -8.257 3.255 8.881 1.00 0.00 H new ATOM 0 HA TYR A 44 -6.806 1.008 8.308 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -6.023 3.059 9.548 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -6.857 2.497 10.983 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -5.543 -0.206 8.973 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -4.494 2.663 11.994 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -3.563 -1.570 9.585 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -2.519 1.297 12.605 1.00 0.00 H new ATOM 0 HH TYR A 44 -1.326 -0.545 12.205 1.00 0.00 H new ATOM 617 N GLU A 45 -8.964 0.317 10.649 1.00 0.00 N ATOM 618 CA GLU A 45 -9.542 -0.814 11.429 1.00 0.00 C ATOM 619 C GLU A 45 -10.066 -1.890 10.475 1.00 0.00 C ATOM 620 O GLU A 45 -9.943 -3.071 10.733 1.00 0.00 O ATOM 621 CB GLU A 45 -10.695 -0.299 12.291 1.00 0.00 C ATOM 622 CG GLU A 45 -10.327 1.068 12.870 1.00 0.00 C ATOM 623 CD GLU A 45 -10.786 1.146 14.326 1.00 0.00 C ATOM 624 OE1 GLU A 45 -10.397 0.283 15.096 1.00 0.00 O ATOM 625 OE2 GLU A 45 -11.518 2.068 14.647 1.00 0.00 O ATOM 0 H GLU A 45 -9.500 1.184 10.686 1.00 0.00 H new ATOM 0 HA GLU A 45 -8.768 -1.243 12.066 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -11.603 -0.220 11.693 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -10.904 -1.003 13.097 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -9.250 1.223 12.809 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -10.797 1.860 12.287 1.00 0.00 H new ATOM 632 N GLN A 46 -10.639 -1.496 9.369 1.00 0.00 N ATOM 633 CA GLN A 46 -11.151 -2.493 8.409 1.00 0.00 C ATOM 634 C GLN A 46 -9.966 -3.057 7.655 1.00 0.00 C ATOM 635 O GLN A 46 -9.710 -4.247 7.642 1.00 0.00 O ATOM 636 CB GLN A 46 -12.113 -1.816 7.433 1.00 0.00 C ATOM 637 CG GLN A 46 -13.276 -1.194 8.207 1.00 0.00 C ATOM 638 CD GLN A 46 -14.391 -0.821 7.230 1.00 0.00 C ATOM 639 OE1 GLN A 46 -14.129 -0.477 6.093 1.00 0.00 O ATOM 640 NE2 GLN A 46 -15.633 -0.875 7.624 1.00 0.00 N ATOM 0 H GLN A 46 -10.771 -0.522 9.096 1.00 0.00 H new ATOM 0 HA GLN A 46 -11.685 -3.289 8.928 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -11.589 -1.048 6.864 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -12.489 -2.544 6.714 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -13.649 -1.897 8.952 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -12.937 -0.309 8.746 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -15.854 -1.163 8.577 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -16.384 -0.629 6.979 1.00 0.00 H new ATOM 649 N ALA A 47 -9.218 -2.190 7.056 1.00 0.00 N ATOM 650 CA ALA A 47 -8.019 -2.630 6.324 1.00 0.00 C ATOM 651 C ALA A 47 -7.201 -3.502 7.269 1.00 0.00 C ATOM 652 O ALA A 47 -6.891 -4.640 6.981 1.00 0.00 O ATOM 653 CB ALA A 47 -7.204 -1.401 5.917 1.00 0.00 C ATOM 0 H ALA A 47 -9.389 -1.185 7.043 1.00 0.00 H new ATOM 0 HA ALA A 47 -8.288 -3.188 5.427 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.314 -1.718 5.374 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.809 -0.758 5.278 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -6.908 -0.849 6.809 1.00 0.00 H new ATOM 659 N LYS A 48 -6.869 -2.965 8.409 1.00 0.00 N ATOM 660 CA LYS A 48 -6.085 -3.749 9.406 1.00 0.00 C ATOM 661 C LYS A 48 -6.756 -5.105 9.577 1.00 0.00 C ATOM 662 O LYS A 48 -6.138 -6.138 9.420 1.00 0.00 O ATOM 663 CB LYS A 48 -6.068 -3.014 10.748 1.00 0.00 C ATOM 664 CG LYS A 48 -5.434 -3.903 11.821 1.00 0.00 C ATOM 665 CD LYS A 48 -3.920 -3.685 11.838 1.00 0.00 C ATOM 666 CE LYS A 48 -3.396 -3.875 13.262 1.00 0.00 C ATOM 667 NZ LYS A 48 -3.861 -2.748 14.117 1.00 0.00 N ATOM 0 H LYS A 48 -7.107 -2.015 8.695 1.00 0.00 H new ATOM 0 HA LYS A 48 -5.058 -3.873 9.061 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -5.507 -2.084 10.656 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -7.084 -2.746 11.039 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -5.856 -3.669 12.798 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -5.659 -4.950 11.619 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -3.433 -4.388 11.162 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -3.682 -2.683 11.482 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -3.750 -4.823 13.667 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -2.307 -3.917 13.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -3.172 -2.582 14.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -3.952 -1.888 13.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -4.784 -2.985 14.532 1.00 0.00 H new ATOM 681 N SER A 49 -8.026 -5.105 9.885 1.00 0.00 N ATOM 682 CA SER A 49 -8.747 -6.391 10.050 1.00 0.00 C ATOM 683 C SER A 49 -8.341 -7.316 8.907 1.00 0.00 C ATOM 684 O SER A 49 -8.136 -8.499 9.090 1.00 0.00 O ATOM 685 CB SER A 49 -10.255 -6.139 10.006 1.00 0.00 C ATOM 686 OG SER A 49 -10.904 -7.004 10.928 1.00 0.00 O ATOM 0 H SER A 49 -8.591 -4.268 10.028 1.00 0.00 H new ATOM 0 HA SER A 49 -8.495 -6.849 11.007 1.00 0.00 H new ATOM 0 HB2 SER A 49 -10.469 -5.099 10.253 1.00 0.00 H new ATOM 0 HB3 SER A 49 -10.635 -6.312 8.999 1.00 0.00 H new ATOM 0 HG SER A 49 -11.870 -6.843 10.903 1.00 0.00 H new ATOM 692 N PHE A 50 -8.201 -6.774 7.726 1.00 0.00 N ATOM 693 CA PHE A 50 -7.781 -7.609 6.572 1.00 0.00 C ATOM 694 C PHE A 50 -6.285 -7.891 6.689 1.00 0.00 C ATOM 695 O PHE A 50 -5.809 -8.943 6.313 1.00 0.00 O ATOM 696 CB PHE A 50 -8.061 -6.867 5.265 1.00 0.00 C ATOM 697 CG PHE A 50 -8.159 -7.863 4.136 1.00 0.00 C ATOM 698 CD1 PHE A 50 -9.355 -8.558 3.919 1.00 0.00 C ATOM 699 CD2 PHE A 50 -7.054 -8.095 3.307 1.00 0.00 C ATOM 700 CE1 PHE A 50 -9.446 -9.483 2.873 1.00 0.00 C ATOM 701 CE2 PHE A 50 -7.147 -9.021 2.261 1.00 0.00 C ATOM 702 CZ PHE A 50 -8.342 -9.715 2.043 1.00 0.00 C ATOM 0 H PHE A 50 -8.360 -5.789 7.515 1.00 0.00 H new ATOM 0 HA PHE A 50 -8.339 -8.546 6.573 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -8.989 -6.301 5.347 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -7.266 -6.149 5.064 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -10.207 -8.380 4.559 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -6.131 -7.560 3.475 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -10.369 -10.019 2.706 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -6.295 -9.200 1.622 1.00 0.00 H new ATOM 0 HZ PHE A 50 -8.413 -10.429 1.236 1.00 0.00 H new ATOM 712 N LEU A 51 -5.536 -6.953 7.207 1.00 0.00 N ATOM 713 CA LEU A 51 -4.086 -7.156 7.350 1.00 0.00 C ATOM 714 C LEU A 51 -3.828 -8.360 8.261 1.00 0.00 C ATOM 715 O LEU A 51 -3.315 -9.375 7.836 1.00 0.00 O ATOM 716 CB LEU A 51 -3.466 -5.905 7.975 1.00 0.00 C ATOM 717 CG LEU A 51 -3.555 -4.685 7.034 1.00 0.00 C ATOM 718 CD1 LEU A 51 -2.248 -3.894 7.109 1.00 0.00 C ATOM 719 CD2 LEU A 51 -3.778 -5.111 5.581 1.00 0.00 C ATOM 0 H LEU A 51 -5.881 -6.051 7.536 1.00 0.00 H new ATOM 0 HA LEU A 51 -3.641 -7.339 6.372 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -3.974 -5.678 8.912 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -2.422 -6.100 8.218 1.00 0.00 H new ATOM 0 HG LEU A 51 -4.401 -4.076 7.355 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -2.306 -3.031 6.446 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -2.086 -3.555 8.132 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.419 -4.532 6.803 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -3.836 -4.226 4.947 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -2.948 -5.738 5.254 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -4.709 -5.673 5.505 1.00 0.00 H new ATOM 731 N GLY A 52 -4.181 -8.250 9.515 1.00 0.00 N ATOM 732 CA GLY A 52 -3.955 -9.380 10.454 1.00 0.00 C ATOM 733 C GLY A 52 -4.877 -9.239 11.669 1.00 0.00 C ATOM 734 O GLY A 52 -5.606 -10.148 12.013 1.00 0.00 O ATOM 0 H GLY A 52 -4.616 -7.424 9.927 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -4.146 -10.327 9.950 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -2.914 -9.394 10.776 1.00 0.00 H new