USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=10 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 Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 TYR OH : rot -44:sc= 1.86 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN :FLIP amide:sc= -5.43! C(o=-7.7!,f=-5.4!) USER MOD Single : A 22 THR OG1 : rot -130:sc= -2.01 USER MOD Single : A 24 ASN : amide:sc= -0.0451 K(o=-0.045,f=-2.3!) USER MOD Single : A 26 CYS SG : rot 76:sc= 0.846 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 GLN : amide:sc= -21.7! C(o=-22!,f=-25!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 ASN : amide:sc= -1.97! C(o=-2!,f=-2.8!) USER MOD Single : A 43 SER OG : rot 160:sc= 0.0953 USER MOD Single : A 44 TYR OH : rot -176:sc= -1.69! USER MOD Single : A 46 GLN : amide:sc= -0.213 K(o=-0.21,f=-1.4!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 6 -8.584 11.818 1.254 1.00 0.00 N ATOM 2 CA GLY A 6 -7.949 11.017 2.338 1.00 0.00 C ATOM 3 C GLY A 6 -8.599 9.635 2.419 1.00 0.00 C ATOM 4 O GLY A 6 -9.640 9.464 3.022 1.00 0.00 O ATOM 0 HA2 GLY A 6 -6.881 10.915 2.147 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -8.054 11.534 3.292 1.00 0.00 H new ATOM 8 N ASN A 7 -7.991 8.642 1.825 1.00 0.00 N ATOM 9 CA ASN A 7 -8.570 7.286 1.881 1.00 0.00 C ATOM 10 C ASN A 7 -7.549 6.317 2.454 1.00 0.00 C ATOM 11 O ASN A 7 -6.365 6.548 2.399 1.00 0.00 O ATOM 12 CB ASN A 7 -8.925 6.813 0.486 1.00 0.00 C ATOM 13 CG ASN A 7 -9.695 7.906 -0.258 1.00 0.00 C ATOM 14 OD1 ASN A 7 -9.252 8.386 -1.283 1.00 0.00 O ATOM 15 ND2 ASN A 7 -10.836 8.323 0.218 1.00 0.00 N ATOM 0 H ASN A 7 -7.117 8.721 1.305 1.00 0.00 H new ATOM 0 HA ASN A 7 -9.462 7.319 2.506 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -8.018 6.559 -0.062 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -9.528 5.907 0.543 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -11.356 9.052 -0.270 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -11.208 7.920 1.078 1.00 0.00 H new ATOM 22 N PHE A 8 -7.999 5.213 2.962 1.00 0.00 N ATOM 23 CA PHE A 8 -7.046 4.212 3.506 1.00 0.00 C ATOM 24 C PHE A 8 -6.751 3.204 2.408 1.00 0.00 C ATOM 25 O PHE A 8 -7.616 2.859 1.629 1.00 0.00 O ATOM 26 CB PHE A 8 -7.664 3.506 4.714 1.00 0.00 C ATOM 27 CG PHE A 8 -7.185 4.174 5.978 1.00 0.00 C ATOM 28 CD1 PHE A 8 -5.992 3.759 6.581 1.00 0.00 C ATOM 29 CD2 PHE A 8 -7.934 5.212 6.546 1.00 0.00 C ATOM 30 CE1 PHE A 8 -5.547 4.381 7.752 1.00 0.00 C ATOM 31 CE2 PHE A 8 -7.488 5.835 7.718 1.00 0.00 C ATOM 32 CZ PHE A 8 -6.295 5.420 8.320 1.00 0.00 C ATOM 0 H PHE A 8 -8.984 4.958 3.026 1.00 0.00 H new ATOM 0 HA PHE A 8 -6.126 4.699 3.829 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.752 3.547 4.657 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -7.384 2.453 4.717 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.415 2.958 6.142 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -8.855 5.532 6.081 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -4.627 4.060 8.218 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -8.065 6.636 8.157 1.00 0.00 H new ATOM 0 HZ PHE A 8 -5.951 5.901 9.223 1.00 0.00 H new ATOM 42 N TYR A 9 -5.543 2.737 2.310 1.00 0.00 N ATOM 43 CA TYR A 9 -5.242 1.765 1.226 1.00 0.00 C ATOM 44 C TYR A 9 -4.287 0.687 1.714 1.00 0.00 C ATOM 45 O TYR A 9 -3.121 0.940 1.933 1.00 0.00 O ATOM 46 CB TYR A 9 -4.595 2.490 0.048 1.00 0.00 C ATOM 47 CG TYR A 9 -5.239 2.039 -1.236 1.00 0.00 C ATOM 48 CD1 TYR A 9 -5.509 0.685 -1.437 1.00 0.00 C ATOM 49 CD2 TYR A 9 -5.564 2.975 -2.224 1.00 0.00 C ATOM 50 CE1 TYR A 9 -6.107 0.261 -2.626 1.00 0.00 C ATOM 51 CE2 TYR A 9 -6.162 2.552 -3.416 1.00 0.00 C ATOM 52 CZ TYR A 9 -6.435 1.194 -3.618 1.00 0.00 C ATOM 53 OH TYR A 9 -7.026 0.775 -4.792 1.00 0.00 O ATOM 0 H TYR A 9 -4.762 2.979 2.920 1.00 0.00 H new ATOM 0 HA TYR A 9 -6.180 1.302 0.918 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.708 3.568 0.165 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.525 2.282 0.023 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -5.256 -0.035 -0.673 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -5.354 4.023 -2.067 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -6.317 -0.787 -2.781 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -6.413 3.273 -4.180 1.00 0.00 H new ATOM 0 HH TYR A 9 -6.567 -0.025 -5.122 1.00 0.00 H new ATOM 63 N ALA A 10 -4.748 -0.528 1.839 1.00 0.00 N ATOM 64 CA ALA A 10 -3.824 -1.608 2.260 1.00 0.00 C ATOM 65 C ALA A 10 -3.024 -1.968 1.014 1.00 0.00 C ATOM 66 O ALA A 10 -3.494 -2.668 0.141 1.00 0.00 O ATOM 67 CB ALA A 10 -4.624 -2.818 2.747 1.00 0.00 C ATOM 0 H ALA A 10 -5.713 -0.813 1.669 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.175 -1.296 3.078 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.938 -3.608 3.055 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.245 -2.527 3.594 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.259 -3.183 1.940 1.00 0.00 H new ATOM 73 N VAL A 11 -1.844 -1.422 0.885 1.00 0.00 N ATOM 74 CA VAL A 11 -1.057 -1.657 -0.356 1.00 0.00 C ATOM 75 C VAL A 11 0.444 -1.683 -0.084 1.00 0.00 C ATOM 76 O VAL A 11 0.918 -1.052 0.835 1.00 0.00 O ATOM 77 CB VAL A 11 -1.340 -0.485 -1.282 1.00 0.00 C ATOM 78 CG1 VAL A 11 -0.860 -0.807 -2.686 1.00 0.00 C ATOM 79 CG2 VAL A 11 -2.840 -0.204 -1.289 1.00 0.00 C ATOM 0 H VAL A 11 -1.395 -0.827 1.582 1.00 0.00 H new ATOM 0 HA VAL A 11 -1.341 -2.620 -0.782 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.809 0.398 -0.928 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -1.066 0.037 -3.344 1.00 0.00 H new ATOM 0 HG12 VAL A 11 0.213 -1.000 -2.669 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.381 -1.690 -3.055 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.050 0.636 -1.951 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -3.374 -1.086 -1.642 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.169 0.040 -0.279 1.00 0.00 H new ATOM 89 N ARG A 12 1.187 -2.386 -0.915 1.00 0.00 N ATOM 90 CA ARG A 12 2.672 -2.445 -0.770 1.00 0.00 C ATOM 91 C ARG A 12 3.202 -3.734 -1.421 1.00 0.00 C ATOM 92 O ARG A 12 4.163 -4.321 -0.966 1.00 0.00 O ATOM 93 CB ARG A 12 3.051 -2.423 0.709 1.00 0.00 C ATOM 94 CG ARG A 12 4.552 -2.672 0.883 1.00 0.00 C ATOM 95 CD ARG A 12 5.068 -1.852 2.067 1.00 0.00 C ATOM 96 NE ARG A 12 6.316 -1.138 1.674 1.00 0.00 N ATOM 97 CZ ARG A 12 6.255 -0.129 0.849 1.00 0.00 C ATOM 98 NH1 ARG A 12 5.334 0.784 0.998 1.00 0.00 N ATOM 99 NH2 ARG A 12 7.120 -0.030 -0.125 1.00 0.00 N ATOM 0 H ARG A 12 0.816 -2.927 -1.696 1.00 0.00 H new ATOM 0 HA ARG A 12 3.115 -1.580 -1.264 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.783 -1.460 1.145 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.486 -3.184 1.247 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.739 -3.733 1.052 1.00 0.00 H new ATOM 0 HG3 ARG A 12 5.086 -2.395 -0.026 1.00 0.00 H new ATOM 0 HD2 ARG A 12 4.311 -1.135 2.383 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.263 -2.505 2.917 1.00 0.00 H new ATOM 0 HE ARG A 12 7.216 -1.438 2.049 1.00 0.00 H new ATOM 0 HH11 ARG A 12 4.660 0.709 1.760 1.00 0.00 H new ATOM 0 HH12 ARG A 12 5.288 1.572 0.352 1.00 0.00 H new ATOM 0 HH21 ARG A 12 7.842 -0.741 -0.240 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.073 0.758 -0.771 1.00 0.00 H new ATOM 195 N GLY A 18 1.057 -2.939 2.875 1.00 0.00 N ATOM 196 CA GLY A 18 1.078 -1.921 3.965 1.00 0.00 C ATOM 197 C GLY A 18 -0.255 -1.183 3.955 1.00 0.00 C ATOM 198 O GLY A 18 -1.221 -1.669 3.413 1.00 0.00 O ATOM 0 HA2 GLY A 18 1.239 -2.401 4.930 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.901 -1.222 3.816 1.00 0.00 H new ATOM 202 N ILE A 19 -0.327 -0.014 4.533 1.00 0.00 N ATOM 203 CA ILE A 19 -1.612 0.722 4.522 1.00 0.00 C ATOM 204 C ILE A 19 -1.383 2.229 4.432 1.00 0.00 C ATOM 205 O ILE A 19 -0.608 2.802 5.173 1.00 0.00 O ATOM 206 CB ILE A 19 -2.414 0.416 5.783 1.00 0.00 C ATOM 207 CG1 ILE A 19 -2.411 -1.097 6.015 1.00 0.00 C ATOM 208 CG2 ILE A 19 -3.847 0.921 5.585 1.00 0.00 C ATOM 209 CD1 ILE A 19 -3.591 -1.515 6.890 1.00 0.00 C ATOM 0 H ILE A 19 0.444 0.455 5.007 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.169 0.394 3.644 1.00 0.00 H new ATOM 0 HB ILE A 19 -1.975 0.910 6.650 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.461 -1.616 5.058 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -1.477 -1.394 6.491 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -4.434 0.710 6.479 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.832 1.996 5.406 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.295 0.417 4.729 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.568 -2.594 7.041 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -3.525 -1.012 7.855 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -4.524 -1.237 6.400 1.00 0.00 H new ATOM 221 N TYR A 20 -2.086 2.875 3.545 1.00 0.00 N ATOM 222 CA TYR A 20 -1.959 4.351 3.410 1.00 0.00 C ATOM 223 C TYR A 20 -3.222 4.987 3.955 1.00 0.00 C ATOM 224 O TYR A 20 -4.112 4.313 4.438 1.00 0.00 O ATOM 225 CB TYR A 20 -1.857 4.741 1.950 1.00 0.00 C ATOM 226 CG TYR A 20 -0.605 4.151 1.330 1.00 0.00 C ATOM 227 CD1 TYR A 20 0.647 4.695 1.640 1.00 0.00 C ATOM 228 CD2 TYR A 20 -0.695 3.080 0.430 1.00 0.00 C ATOM 229 CE1 TYR A 20 1.806 4.168 1.057 1.00 0.00 C ATOM 230 CE2 TYR A 20 0.463 2.556 -0.159 1.00 0.00 C ATOM 231 CZ TYR A 20 1.714 3.099 0.158 1.00 0.00 C ATOM 232 OH TYR A 20 2.856 2.582 -0.421 1.00 0.00 O ATOM 0 H TYR A 20 -2.748 2.439 2.903 1.00 0.00 H new ATOM 0 HA TYR A 20 -1.069 4.680 3.947 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.737 4.390 1.411 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.839 5.827 1.858 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.719 5.523 2.330 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.660 2.658 0.190 1.00 0.00 H new ATOM 0 HE1 TYR A 20 2.771 4.586 1.301 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.391 1.735 -0.856 1.00 0.00 H new ATOM 0 HH TYR A 20 2.614 1.844 -1.019 1.00 0.00 H new ATOM 242 N ASN A 21 -3.308 6.280 3.886 1.00 0.00 N ATOM 243 CA ASN A 21 -4.494 6.964 4.406 1.00 0.00 C ATOM 244 C ASN A 21 -4.506 8.378 3.842 1.00 0.00 C ATOM 245 O ASN A 21 -4.337 9.349 4.554 1.00 0.00 O ATOM 246 CB ASN A 21 -4.318 6.982 5.894 1.00 0.00 C ATOM 247 CG ASN A 21 -5.472 7.732 6.560 1.00 0.00 C ATOM 248 OD1 ASN A 21 -6.611 7.844 5.931 1.00 0.00 O flip ATOM 249 ND2 ASN A 21 -5.338 8.221 7.663 1.00 0.00 N flip ATOM 0 H ASN A 21 -2.595 6.890 3.486 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.432 6.481 4.133 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.273 5.961 6.273 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.371 7.459 6.149 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.449 8.134 8.155 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.115 8.719 8.098 1.00 0.00 H new ATOM 256 N THR A 22 -4.674 8.498 2.555 1.00 0.00 N ATOM 257 CA THR A 22 -4.662 9.833 1.930 1.00 0.00 C ATOM 258 C THR A 22 -5.333 9.762 0.570 1.00 0.00 C ATOM 259 O THR A 22 -5.504 8.698 0.012 1.00 0.00 O ATOM 260 CB THR A 22 -3.214 10.274 1.730 1.00 0.00 C ATOM 261 OG1 THR A 22 -2.398 9.696 2.740 1.00 0.00 O ATOM 262 CG2 THR A 22 -3.121 11.790 1.802 1.00 0.00 C ATOM 0 H THR A 22 -4.819 7.719 1.912 1.00 0.00 H new ATOM 0 HA THR A 22 -5.192 10.538 2.571 1.00 0.00 H new ATOM 0 HB THR A 22 -2.869 9.942 0.751 1.00 0.00 H new ATOM 0 HG1 THR A 22 -1.847 10.393 3.154 1.00 0.00 H new ATOM 0 HG21 THR A 22 -2.085 12.098 1.659 1.00 0.00 H new ATOM 0 HG22 THR A 22 -3.742 12.230 1.022 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.469 12.130 2.777 1.00 0.00 H new ATOM 270 N TRP A 23 -5.685 10.878 0.012 1.00 0.00 N ATOM 271 CA TRP A 23 -6.284 10.851 -1.342 1.00 0.00 C ATOM 272 C TRP A 23 -5.124 10.674 -2.317 1.00 0.00 C ATOM 273 O TRP A 23 -5.138 9.826 -3.186 1.00 0.00 O ATOM 274 CB TRP A 23 -7.016 12.167 -1.619 1.00 0.00 C ATOM 275 CG TRP A 23 -7.057 12.428 -3.094 1.00 0.00 C ATOM 276 CD1 TRP A 23 -6.803 13.618 -3.683 1.00 0.00 C ATOM 277 CD2 TRP A 23 -7.350 11.491 -4.169 1.00 0.00 C ATOM 278 NE1 TRP A 23 -6.923 13.472 -5.054 1.00 0.00 N ATOM 279 CE2 TRP A 23 -7.259 12.178 -5.403 1.00 0.00 C ATOM 280 CE3 TRP A 23 -7.682 10.124 -4.192 1.00 0.00 C ATOM 281 CZ2 TRP A 23 -7.492 11.531 -6.617 1.00 0.00 C ATOM 282 CZ3 TRP A 23 -7.917 9.471 -5.413 1.00 0.00 C ATOM 283 CH2 TRP A 23 -7.820 10.173 -6.622 1.00 0.00 C ATOM 0 H TRP A 23 -5.585 11.803 0.431 1.00 0.00 H new ATOM 0 HA TRP A 23 -7.011 10.045 -1.442 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -8.030 12.120 -1.221 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -6.511 12.988 -1.110 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -6.548 14.533 -3.168 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -6.781 14.227 -5.725 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -7.757 9.574 -3.266 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -7.419 12.076 -7.546 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -8.174 8.422 -5.420 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -7.999 9.664 -7.558 1.00 0.00 H new ATOM 294 N ASN A 24 -4.114 11.489 -2.160 1.00 0.00 N ATOM 295 CA ASN A 24 -2.936 11.409 -3.045 1.00 0.00 C ATOM 296 C ASN A 24 -2.204 10.094 -2.803 1.00 0.00 C ATOM 297 O ASN A 24 -1.951 9.340 -3.717 1.00 0.00 O ATOM 298 CB ASN A 24 -1.997 12.580 -2.756 1.00 0.00 C ATOM 299 CG ASN A 24 -2.524 13.838 -3.446 1.00 0.00 C ATOM 300 OD1 ASN A 24 -3.528 13.796 -4.130 1.00 0.00 O ATOM 301 ND2 ASN A 24 -1.884 14.965 -3.295 1.00 0.00 N ATOM 0 H ASN A 24 -4.064 12.213 -1.444 1.00 0.00 H new ATOM 0 HA ASN A 24 -3.261 11.455 -4.084 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.925 12.745 -1.681 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -0.992 12.351 -3.112 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -2.226 15.811 -3.751 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -1.042 15.000 -2.721 1.00 0.00 H new ATOM 308 N GLU A 25 -1.867 9.803 -1.578 1.00 0.00 N ATOM 309 CA GLU A 25 -1.163 8.531 -1.298 1.00 0.00 C ATOM 310 C GLU A 25 -1.934 7.393 -1.963 1.00 0.00 C ATOM 311 O GLU A 25 -1.364 6.405 -2.382 1.00 0.00 O ATOM 312 CB GLU A 25 -1.108 8.312 0.212 1.00 0.00 C ATOM 313 CG GLU A 25 -0.315 9.447 0.862 1.00 0.00 C ATOM 314 CD GLU A 25 1.085 9.509 0.248 1.00 0.00 C ATOM 315 OE1 GLU A 25 1.479 8.540 -0.379 1.00 0.00 O ATOM 316 OE2 GLU A 25 1.738 10.527 0.414 1.00 0.00 O ATOM 0 H GLU A 25 -2.050 10.391 -0.765 1.00 0.00 H new ATOM 0 HA GLU A 25 -0.147 8.563 -1.690 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -2.117 8.277 0.622 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.640 7.353 0.435 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.831 10.396 0.714 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.245 9.286 1.938 1.00 0.00 H new ATOM 323 N CYS A 26 -3.231 7.529 -2.072 1.00 0.00 N ATOM 324 CA CYS A 26 -4.042 6.460 -2.722 1.00 0.00 C ATOM 325 C CYS A 26 -3.696 6.397 -4.203 1.00 0.00 C ATOM 326 O CYS A 26 -3.380 5.361 -4.751 1.00 0.00 O ATOM 327 CB CYS A 26 -5.527 6.775 -2.523 1.00 0.00 C ATOM 328 SG CYS A 26 -6.529 5.736 -3.619 1.00 0.00 S ATOM 0 H CYS A 26 -3.762 8.334 -1.739 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.823 5.491 -2.274 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -5.809 6.601 -1.485 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -5.716 7.828 -2.732 1.00 0.00 H new ATOM 0 HG CYS A 26 -6.579 4.527 -3.144 1.00 0.00 H new ATOM 334 N LYS A 27 -3.745 7.498 -4.853 1.00 0.00 N ATOM 335 CA LYS A 27 -3.412 7.523 -6.281 1.00 0.00 C ATOM 336 C LYS A 27 -1.892 7.446 -6.441 1.00 0.00 C ATOM 337 O LYS A 27 -1.377 6.663 -7.207 1.00 0.00 O ATOM 338 CB LYS A 27 -3.953 8.824 -6.831 1.00 0.00 C ATOM 339 CG LYS A 27 -5.207 8.551 -7.663 1.00 0.00 C ATOM 340 CD LYS A 27 -5.508 9.763 -8.547 1.00 0.00 C ATOM 341 CE LYS A 27 -6.674 9.437 -9.482 1.00 0.00 C ATOM 342 NZ LYS A 27 -6.143 8.937 -10.782 1.00 0.00 N ATOM 0 H LYS A 27 -4.006 8.399 -4.452 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.846 6.680 -6.819 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.189 9.505 -6.014 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.197 9.313 -7.445 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.061 7.665 -8.280 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -6.054 8.347 -7.008 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.755 10.625 -7.928 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.626 10.030 -9.129 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.320 8.686 -9.027 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.284 10.326 -9.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.935 8.715 -11.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -5.544 9.668 -11.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -5.579 8.079 -10.619 1.00 0.00 H new ATOM 356 N ASN A 28 -1.167 8.242 -5.705 1.00 0.00 N ATOM 357 CA ASN A 28 0.317 8.198 -5.806 1.00 0.00 C ATOM 358 C ASN A 28 0.782 6.753 -5.651 1.00 0.00 C ATOM 359 O ASN A 28 1.567 6.253 -6.431 1.00 0.00 O ATOM 360 CB ASN A 28 0.931 9.048 -4.691 1.00 0.00 C ATOM 361 CG ASN A 28 2.443 8.821 -4.654 1.00 0.00 C ATOM 362 OD1 ASN A 28 2.952 8.187 -3.751 1.00 0.00 O ATOM 363 ND2 ASN A 28 3.187 9.317 -5.603 1.00 0.00 N ATOM 0 H ASN A 28 -1.538 8.920 -5.039 1.00 0.00 H new ATOM 0 HA ASN A 28 0.631 8.588 -6.774 1.00 0.00 H new ATOM 0 HB2 ASN A 28 0.714 10.103 -4.861 1.00 0.00 H new ATOM 0 HB3 ASN A 28 0.489 8.783 -3.731 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.197 9.173 -5.588 1.00 0.00 H new ATOM 0 HD22 ASN A 28 2.759 9.849 -6.361 1.00 0.00 H new ATOM 370 N GLN A 29 0.294 6.075 -4.650 1.00 0.00 N ATOM 371 CA GLN A 29 0.697 4.661 -4.444 1.00 0.00 C ATOM 372 C GLN A 29 0.176 3.821 -5.609 1.00 0.00 C ATOM 373 O GLN A 29 0.832 2.907 -6.068 1.00 0.00 O ATOM 374 CB GLN A 29 0.108 4.153 -3.124 1.00 0.00 C ATOM 375 CG GLN A 29 -1.379 3.886 -3.319 1.00 0.00 C ATOM 376 CD GLN A 29 -2.012 3.400 -2.019 1.00 0.00 C ATOM 377 OE1 GLN A 29 -2.136 2.214 -1.799 1.00 0.00 O ATOM 378 NE2 GLN A 29 -2.422 4.272 -1.142 1.00 0.00 N ATOM 0 H GLN A 29 -0.368 6.442 -3.966 1.00 0.00 H new ATOM 0 HA GLN A 29 1.783 4.584 -4.401 1.00 0.00 H new ATOM 0 HB2 GLN A 29 0.617 3.242 -2.810 1.00 0.00 H new ATOM 0 HB3 GLN A 29 0.259 4.890 -2.335 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -1.877 4.796 -3.654 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -1.521 3.139 -4.100 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -2.318 5.270 -1.327 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -2.847 3.957 -0.270 1.00 0.00 H new ATOM 387 N VAL A 30 -1.003 4.117 -6.091 1.00 0.00 N ATOM 388 CA VAL A 30 -1.550 3.318 -7.221 1.00 0.00 C ATOM 389 C VAL A 30 -2.284 4.230 -8.212 1.00 0.00 C ATOM 390 O VAL A 30 -3.495 4.211 -8.311 1.00 0.00 O ATOM 391 CB VAL A 30 -2.506 2.270 -6.660 1.00 0.00 C ATOM 392 CG1 VAL A 30 -1.719 1.267 -5.805 1.00 0.00 C ATOM 393 CG2 VAL A 30 -3.550 2.954 -5.783 1.00 0.00 C ATOM 0 H VAL A 30 -1.603 4.870 -5.754 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.735 2.827 -7.752 1.00 0.00 H new ATOM 0 HB VAL A 30 -2.996 1.751 -7.483 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.401 0.517 -5.403 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.964 0.778 -6.420 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.233 1.792 -4.983 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.234 2.206 -5.381 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.053 3.470 -4.961 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.110 3.675 -6.379 1.00 0.00 H new ATOM 403 N ASP A 31 -1.554 5.022 -8.956 1.00 0.00 N ATOM 404 CA ASP A 31 -2.198 5.930 -9.951 1.00 0.00 C ATOM 405 C ASP A 31 -1.652 5.609 -11.344 1.00 0.00 C ATOM 406 O ASP A 31 -0.661 6.164 -11.775 1.00 0.00 O ATOM 407 CB ASP A 31 -1.874 7.386 -9.596 1.00 0.00 C ATOM 408 CG ASP A 31 -2.182 8.295 -10.788 1.00 0.00 C ATOM 409 OD1 ASP A 31 -3.076 7.961 -11.548 1.00 0.00 O ATOM 410 OD2 ASP A 31 -1.519 9.310 -10.919 1.00 0.00 O ATOM 0 H ASP A 31 -0.536 5.078 -8.916 1.00 0.00 H new ATOM 0 HA ASP A 31 -3.279 5.788 -9.938 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.459 7.697 -8.730 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.823 7.477 -9.320 1.00 0.00 H new ATOM 415 N GLY A 32 -2.287 4.712 -12.050 1.00 0.00 N ATOM 416 CA GLY A 32 -1.798 4.354 -13.412 1.00 0.00 C ATOM 417 C GLY A 32 -1.310 2.904 -13.408 1.00 0.00 C ATOM 418 O GLY A 32 -0.501 2.509 -14.224 1.00 0.00 O ATOM 0 H GLY A 32 -3.122 4.213 -11.743 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.597 4.479 -14.143 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.989 5.022 -13.708 1.00 0.00 H new ATOM 422 N TYR A 33 -1.786 2.114 -12.486 1.00 0.00 N ATOM 423 CA TYR A 33 -1.345 0.704 -12.414 1.00 0.00 C ATOM 424 C TYR A 33 -2.472 -0.218 -12.882 1.00 0.00 C ATOM 425 O TYR A 33 -3.561 -0.212 -12.342 1.00 0.00 O ATOM 426 CB TYR A 33 -0.954 0.373 -10.972 1.00 0.00 C ATOM 427 CG TYR A 33 0.298 1.137 -10.616 1.00 0.00 C ATOM 428 CD1 TYR A 33 0.305 2.537 -10.684 1.00 0.00 C ATOM 429 CD2 TYR A 33 1.455 0.451 -10.230 1.00 0.00 C ATOM 430 CE1 TYR A 33 1.464 3.248 -10.366 1.00 0.00 C ATOM 431 CE2 TYR A 33 2.618 1.164 -9.913 1.00 0.00 C ATOM 432 CZ TYR A 33 2.623 2.563 -9.980 1.00 0.00 C ATOM 433 OH TYR A 33 3.768 3.267 -9.669 1.00 0.00 O ATOM 0 H TYR A 33 -2.465 2.392 -11.778 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.483 0.556 -13.064 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -1.763 0.638 -10.292 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.785 -0.698 -10.864 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -0.587 3.067 -10.983 1.00 0.00 H new ATOM 0 HD2 TYR A 33 1.451 -0.628 -10.177 1.00 0.00 H new ATOM 0 HE1 TYR A 33 1.467 4.327 -10.418 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.512 0.635 -9.617 1.00 0.00 H new ATOM 0 HH TYR A 33 4.480 2.641 -9.420 1.00 0.00 H new ATOM 443 N GLY A 34 -2.218 -1.008 -13.890 1.00 0.00 N ATOM 444 CA GLY A 34 -3.269 -1.929 -14.405 1.00 0.00 C ATOM 445 C GLY A 34 -3.747 -2.856 -13.286 1.00 0.00 C ATOM 446 O GLY A 34 -4.796 -2.652 -12.706 1.00 0.00 O ATOM 0 H GLY A 34 -1.325 -1.055 -14.380 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -4.109 -1.354 -14.795 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.874 -2.518 -15.233 1.00 0.00 H new ATOM 450 N GLY A 35 -2.994 -3.878 -12.980 1.00 0.00 N ATOM 451 CA GLY A 35 -3.419 -4.819 -11.904 1.00 0.00 C ATOM 452 C GLY A 35 -2.495 -4.688 -10.690 1.00 0.00 C ATOM 453 O GLY A 35 -2.045 -5.670 -10.133 1.00 0.00 O ATOM 0 H GLY A 35 -2.105 -4.102 -13.427 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -4.448 -4.608 -11.612 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -3.398 -5.843 -12.277 1.00 0.00 H new ATOM 457 N ALA A 36 -2.213 -3.486 -10.266 1.00 0.00 N ATOM 458 CA ALA A 36 -1.325 -3.304 -9.081 1.00 0.00 C ATOM 459 C ALA A 36 -1.888 -4.079 -7.898 1.00 0.00 C ATOM 460 O ALA A 36 -3.058 -4.404 -7.860 1.00 0.00 O ATOM 461 CB ALA A 36 -1.286 -1.830 -8.685 1.00 0.00 C ATOM 0 H ALA A 36 -2.558 -2.624 -10.687 1.00 0.00 H new ATOM 0 HA ALA A 36 -0.327 -3.659 -9.338 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -0.636 -1.703 -7.819 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -0.902 -1.240 -9.517 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -2.292 -1.493 -8.436 1.00 0.00 H new ATOM 467 N ILE A 37 -1.084 -4.338 -6.906 1.00 0.00 N ATOM 468 CA ILE A 37 -1.616 -5.042 -5.716 1.00 0.00 C ATOM 469 C ILE A 37 -2.153 -3.992 -4.765 1.00 0.00 C ATOM 470 O ILE A 37 -1.486 -3.025 -4.476 1.00 0.00 O ATOM 471 CB ILE A 37 -0.520 -5.857 -4.997 1.00 0.00 C ATOM 472 CG1 ILE A 37 -1.144 -7.156 -4.496 1.00 0.00 C ATOM 473 CG2 ILE A 37 0.033 -5.087 -3.785 1.00 0.00 C ATOM 474 CD1 ILE A 37 -2.248 -6.813 -3.489 1.00 0.00 C ATOM 0 H ILE A 37 -0.094 -4.095 -6.870 1.00 0.00 H new ATOM 0 HA ILE A 37 -2.393 -5.738 -6.032 1.00 0.00 H new ATOM 0 HB ILE A 37 0.295 -6.047 -5.695 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.556 -7.724 -5.330 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.386 -7.783 -4.027 1.00 0.00 H new ATOM 0 HG21 ILE A 37 0.804 -5.683 -3.296 1.00 0.00 H new ATOM 0 HG22 ILE A 37 0.462 -4.142 -4.119 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -0.775 -4.889 -3.080 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -2.704 -7.732 -3.122 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -1.819 -6.261 -2.653 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -3.007 -6.201 -3.976 1.00 0.00 H new ATOM 486 N TYR A 38 -3.318 -4.180 -4.250 1.00 0.00 N ATOM 487 CA TYR A 38 -3.836 -3.185 -3.288 1.00 0.00 C ATOM 488 C TYR A 38 -5.219 -3.579 -2.778 1.00 0.00 C ATOM 489 O TYR A 38 -6.016 -4.176 -3.474 1.00 0.00 O ATOM 490 CB TYR A 38 -3.906 -1.818 -3.954 1.00 0.00 C ATOM 491 CG TYR A 38 -4.885 -1.838 -5.110 1.00 0.00 C ATOM 492 CD1 TYR A 38 -6.259 -2.016 -4.882 1.00 0.00 C ATOM 493 CD2 TYR A 38 -4.414 -1.663 -6.417 1.00 0.00 C ATOM 494 CE1 TYR A 38 -7.152 -2.021 -5.957 1.00 0.00 C ATOM 495 CE2 TYR A 38 -5.310 -1.667 -7.493 1.00 0.00 C ATOM 496 CZ TYR A 38 -6.679 -1.846 -7.262 1.00 0.00 C ATOM 497 OH TYR A 38 -7.562 -1.849 -8.323 1.00 0.00 O ATOM 0 H TYR A 38 -3.933 -4.970 -4.448 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.157 -3.147 -2.437 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -4.211 -1.067 -3.225 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -2.917 -1.531 -4.312 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -6.626 -2.149 -3.875 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -3.358 -1.525 -6.595 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -8.208 -2.160 -5.780 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -4.945 -1.532 -8.501 1.00 0.00 H new ATOM 0 HH TYR A 38 -7.069 -1.714 -9.159 1.00 0.00 H new ATOM 507 N LYS A 39 -5.506 -3.215 -1.561 1.00 0.00 N ATOM 508 CA LYS A 39 -6.832 -3.517 -0.966 1.00 0.00 C ATOM 509 C LYS A 39 -7.380 -2.219 -0.372 1.00 0.00 C ATOM 510 O LYS A 39 -7.160 -1.907 0.784 1.00 0.00 O ATOM 511 CB LYS A 39 -6.678 -4.573 0.130 1.00 0.00 C ATOM 512 CG LYS A 39 -7.195 -5.917 -0.386 1.00 0.00 C ATOM 513 CD LYS A 39 -6.118 -6.590 -1.242 1.00 0.00 C ATOM 514 CE LYS A 39 -6.585 -7.994 -1.629 1.00 0.00 C ATOM 515 NZ LYS A 39 -5.481 -8.712 -2.324 1.00 0.00 N ATOM 0 H LYS A 39 -4.866 -2.713 -0.945 1.00 0.00 H new ATOM 0 HA LYS A 39 -7.514 -3.906 -1.722 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -5.631 -4.661 0.422 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -7.233 -4.274 1.019 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -7.462 -6.561 0.452 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -8.100 -5.768 -0.974 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -5.926 -5.998 -2.137 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -5.180 -6.646 -0.690 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -6.888 -8.546 -0.739 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -7.458 -7.932 -2.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -5.799 -9.667 -2.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -5.212 -8.188 -3.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -4.660 -8.783 -1.690 1.00 0.00 H new ATOM 529 N LYS A 40 -8.062 -1.446 -1.169 1.00 0.00 N ATOM 530 CA LYS A 40 -8.600 -0.150 -0.677 1.00 0.00 C ATOM 531 C LYS A 40 -9.198 -0.314 0.714 1.00 0.00 C ATOM 532 O LYS A 40 -9.650 -1.376 1.093 1.00 0.00 O ATOM 533 CB LYS A 40 -9.656 0.368 -1.644 1.00 0.00 C ATOM 534 CG LYS A 40 -9.183 1.710 -2.187 1.00 0.00 C ATOM 535 CD LYS A 40 -10.330 2.715 -2.141 1.00 0.00 C ATOM 536 CE LYS A 40 -10.489 3.374 -3.513 1.00 0.00 C ATOM 537 NZ LYS A 40 -11.116 4.717 -3.349 1.00 0.00 N ATOM 0 H LYS A 40 -8.270 -1.658 -2.145 1.00 0.00 H new ATOM 0 HA LYS A 40 -7.784 0.570 -0.618 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -9.806 -0.340 -2.459 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -10.615 0.479 -1.137 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -8.342 2.076 -1.598 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -8.828 1.595 -3.211 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -11.255 2.214 -1.858 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -10.133 3.473 -1.383 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -9.517 3.471 -3.997 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -11.106 2.749 -4.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -11.224 5.166 -4.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -12.050 4.612 -2.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -10.511 5.311 -2.747 1.00 0.00 H new ATOM 551 N PHE A 41 -9.181 0.736 1.485 1.00 0.00 N ATOM 552 CA PHE A 41 -9.721 0.656 2.864 1.00 0.00 C ATOM 553 C PHE A 41 -10.082 2.045 3.379 1.00 0.00 C ATOM 554 O PHE A 41 -9.645 3.057 2.857 1.00 0.00 O ATOM 555 CB PHE A 41 -8.666 0.051 3.761 1.00 0.00 C ATOM 556 CG PHE A 41 -9.026 -1.390 3.995 1.00 0.00 C ATOM 557 CD1 PHE A 41 -10.207 -1.703 4.674 1.00 0.00 C ATOM 558 CD2 PHE A 41 -8.199 -2.412 3.518 1.00 0.00 C ATOM 559 CE1 PHE A 41 -10.561 -3.036 4.883 1.00 0.00 C ATOM 560 CE2 PHE A 41 -8.551 -3.750 3.729 1.00 0.00 C ATOM 561 CZ PHE A 41 -9.732 -4.063 4.412 1.00 0.00 C ATOM 0 H PHE A 41 -8.814 1.649 1.216 1.00 0.00 H new ATOM 0 HA PHE A 41 -10.621 0.041 2.862 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -7.682 0.128 3.298 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -8.616 0.590 4.707 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -10.846 -0.912 5.037 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -7.290 -2.169 2.988 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -11.474 -3.277 5.408 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -7.912 -4.541 3.365 1.00 0.00 H new ATOM 0 HZ PHE A 41 -10.004 -5.095 4.576 1.00 0.00 H new ATOM 571 N ASN A 42 -10.875 2.096 4.406 1.00 0.00 N ATOM 572 CA ASN A 42 -11.276 3.399 4.980 1.00 0.00 C ATOM 573 C ASN A 42 -11.215 3.294 6.501 1.00 0.00 C ATOM 574 O ASN A 42 -12.075 3.783 7.207 1.00 0.00 O ATOM 575 CB ASN A 42 -12.700 3.687 4.538 1.00 0.00 C ATOM 576 CG ASN A 42 -13.198 4.979 5.189 1.00 0.00 C ATOM 577 OD1 ASN A 42 -13.855 4.944 6.212 1.00 0.00 O ATOM 578 ND2 ASN A 42 -12.911 6.128 4.638 1.00 0.00 N ATOM 0 H ASN A 42 -11.266 1.280 4.876 1.00 0.00 H new ATOM 0 HA ASN A 42 -10.616 4.199 4.645 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -12.742 3.777 3.453 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -13.350 2.857 4.814 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -13.238 6.994 5.066 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -12.360 6.159 3.780 1.00 0.00 H new ATOM 585 N SER A 43 -10.204 2.643 7.010 1.00 0.00 N ATOM 586 CA SER A 43 -10.079 2.483 8.480 1.00 0.00 C ATOM 587 C SER A 43 -8.835 1.647 8.784 1.00 0.00 C ATOM 588 O SER A 43 -8.860 0.435 8.718 1.00 0.00 O ATOM 589 CB SER A 43 -11.327 1.777 9.019 1.00 0.00 C ATOM 590 OG SER A 43 -10.942 0.649 9.795 1.00 0.00 O ATOM 0 H SER A 43 -9.457 2.214 6.464 1.00 0.00 H new ATOM 0 HA SER A 43 -9.986 3.459 8.957 1.00 0.00 H new ATOM 0 HB2 SER A 43 -11.912 2.466 9.627 1.00 0.00 H new ATOM 0 HB3 SER A 43 -11.964 1.462 8.192 1.00 0.00 H new ATOM 0 HG SER A 43 -11.679 0.393 10.388 1.00 0.00 H new ATOM 596 N TYR A 44 -7.752 2.296 9.109 1.00 0.00 N ATOM 597 CA TYR A 44 -6.484 1.570 9.426 1.00 0.00 C ATOM 598 C TYR A 44 -6.795 0.269 10.173 1.00 0.00 C ATOM 599 O TYR A 44 -6.068 -0.697 10.077 1.00 0.00 O ATOM 600 CB TYR A 44 -5.612 2.462 10.315 1.00 0.00 C ATOM 601 CG TYR A 44 -4.216 1.891 10.418 1.00 0.00 C ATOM 602 CD1 TYR A 44 -3.510 1.539 9.260 1.00 0.00 C ATOM 603 CD2 TYR A 44 -3.624 1.728 11.675 1.00 0.00 C ATOM 604 CE1 TYR A 44 -2.211 1.027 9.362 1.00 0.00 C ATOM 605 CE2 TYR A 44 -2.326 1.213 11.777 1.00 0.00 C ATOM 606 CZ TYR A 44 -1.619 0.864 10.620 1.00 0.00 C ATOM 607 OH TYR A 44 -0.337 0.363 10.719 1.00 0.00 O ATOM 0 H TYR A 44 -7.688 3.312 9.170 1.00 0.00 H new ATOM 0 HA TYR A 44 -5.962 1.333 8.499 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -5.571 3.470 9.902 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -6.054 2.542 11.308 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.968 1.663 8.290 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -4.169 2.000 12.567 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -1.665 0.758 8.470 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.870 1.085 12.748 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.100 0.254 11.664 1.00 0.00 H new ATOM 617 N GLU A 45 -7.865 0.243 10.916 1.00 0.00 N ATOM 618 CA GLU A 45 -8.225 -0.989 11.675 1.00 0.00 C ATOM 619 C GLU A 45 -8.719 -2.070 10.713 1.00 0.00 C ATOM 620 O GLU A 45 -8.406 -3.234 10.866 1.00 0.00 O ATOM 621 CB GLU A 45 -9.330 -0.661 12.680 1.00 0.00 C ATOM 622 CG GLU A 45 -8.978 0.630 13.421 1.00 0.00 C ATOM 623 CD GLU A 45 -8.990 0.372 14.929 1.00 0.00 C ATOM 624 OE1 GLU A 45 -8.777 -0.765 15.317 1.00 0.00 O ATOM 625 OE2 GLU A 45 -9.210 1.316 15.668 1.00 0.00 O ATOM 0 H GLU A 45 -8.510 1.025 11.032 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.344 -1.355 12.202 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -10.284 -0.549 12.164 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.446 -1.480 13.390 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -7.995 0.984 13.110 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -9.693 1.413 13.169 1.00 0.00 H new ATOM 632 N GLN A 46 -9.481 -1.704 9.720 1.00 0.00 N ATOM 633 CA GLN A 46 -9.973 -2.715 8.763 1.00 0.00 C ATOM 634 C GLN A 46 -8.813 -3.119 7.878 1.00 0.00 C ATOM 635 O GLN A 46 -8.490 -4.283 7.727 1.00 0.00 O ATOM 636 CB GLN A 46 -11.102 -2.122 7.921 1.00 0.00 C ATOM 637 CG GLN A 46 -12.285 -1.782 8.829 1.00 0.00 C ATOM 638 CD GLN A 46 -13.415 -2.787 8.598 1.00 0.00 C ATOM 639 OE1 GLN A 46 -13.624 -3.240 7.491 1.00 0.00 O ATOM 640 NE2 GLN A 46 -14.156 -3.158 9.606 1.00 0.00 N ATOM 0 H GLN A 46 -9.781 -0.747 9.536 1.00 0.00 H new ATOM 0 HA GLN A 46 -10.363 -3.586 9.290 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -10.755 -1.226 7.406 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -11.410 -2.832 7.153 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -11.973 -1.804 9.873 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -12.636 -0.771 8.622 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -13.980 -2.777 10.536 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -14.911 -3.829 9.464 1.00 0.00 H new ATOM 649 N ALA A 47 -8.171 -2.152 7.311 1.00 0.00 N ATOM 650 CA ALA A 47 -7.008 -2.435 6.448 1.00 0.00 C ATOM 651 C ALA A 47 -6.013 -3.304 7.221 1.00 0.00 C ATOM 652 O ALA A 47 -5.493 -4.275 6.709 1.00 0.00 O ATOM 653 CB ALA A 47 -6.346 -1.113 6.050 1.00 0.00 C ATOM 0 H ALA A 47 -8.405 -1.164 7.410 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.327 -2.963 5.549 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -5.486 -1.315 5.412 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.063 -0.496 5.508 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -6.018 -0.586 6.946 1.00 0.00 H new ATOM 659 N LYS A 48 -5.754 -2.967 8.456 1.00 0.00 N ATOM 660 CA LYS A 48 -4.799 -3.784 9.267 1.00 0.00 C ATOM 661 C LYS A 48 -5.352 -5.195 9.402 1.00 0.00 C ATOM 662 O LYS A 48 -4.744 -6.154 8.970 1.00 0.00 O ATOM 663 CB LYS A 48 -4.638 -3.176 10.661 1.00 0.00 C ATOM 664 CG LYS A 48 -3.313 -2.417 10.740 1.00 0.00 C ATOM 665 CD LYS A 48 -2.348 -3.172 11.659 1.00 0.00 C ATOM 666 CE LYS A 48 -1.157 -2.274 11.997 1.00 0.00 C ATOM 667 NZ LYS A 48 0.080 -3.100 12.084 1.00 0.00 N ATOM 0 H LYS A 48 -6.159 -2.165 8.939 1.00 0.00 H new ATOM 0 HA LYS A 48 -3.828 -3.802 8.771 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -5.468 -2.502 10.873 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -4.664 -3.961 11.416 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -2.880 -2.315 9.745 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.481 -1.409 11.120 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.860 -3.474 12.573 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -2.003 -4.084 11.171 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -1.040 -1.505 11.234 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -1.332 -1.761 12.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 0.890 -2.489 12.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.034 -3.818 12.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 0.249 -3.570 11.172 1.00 0.00 H new ATOM 681 N SER A 49 -6.503 -5.326 9.997 1.00 0.00 N ATOM 682 CA SER A 49 -7.109 -6.669 10.159 1.00 0.00 C ATOM 683 C SER A 49 -6.920 -7.462 8.865 1.00 0.00 C ATOM 684 O SER A 49 -6.667 -8.650 8.885 1.00 0.00 O ATOM 685 CB SER A 49 -8.600 -6.511 10.456 1.00 0.00 C ATOM 686 OG SER A 49 -8.994 -7.490 11.409 1.00 0.00 O ATOM 0 H SER A 49 -7.051 -4.555 10.379 1.00 0.00 H new ATOM 0 HA SER A 49 -6.630 -7.200 10.982 1.00 0.00 H new ATOM 0 HB2 SER A 49 -8.802 -5.511 10.839 1.00 0.00 H new ATOM 0 HB3 SER A 49 -9.179 -6.624 9.540 1.00 0.00 H new ATOM 0 HG SER A 49 -9.949 -7.391 11.604 1.00 0.00 H new ATOM 692 N PHE A 50 -7.034 -6.811 7.737 1.00 0.00 N ATOM 693 CA PHE A 50 -6.853 -7.523 6.446 1.00 0.00 C ATOM 694 C PHE A 50 -5.363 -7.741 6.178 1.00 0.00 C ATOM 695 O PHE A 50 -4.966 -8.741 5.612 1.00 0.00 O ATOM 696 CB PHE A 50 -7.457 -6.693 5.314 1.00 0.00 C ATOM 697 CG PHE A 50 -7.831 -7.609 4.178 1.00 0.00 C ATOM 698 CD1 PHE A 50 -6.895 -7.908 3.181 1.00 0.00 C ATOM 699 CD2 PHE A 50 -9.114 -8.164 4.123 1.00 0.00 C ATOM 700 CE1 PHE A 50 -7.243 -8.763 2.129 1.00 0.00 C ATOM 701 CE2 PHE A 50 -9.463 -9.019 3.071 1.00 0.00 C ATOM 702 CZ PHE A 50 -8.528 -9.318 2.073 1.00 0.00 C ATOM 0 H PHE A 50 -7.245 -5.816 7.658 1.00 0.00 H new ATOM 0 HA PHE A 50 -7.355 -8.489 6.497 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -8.336 -6.156 5.669 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -6.742 -5.944 4.974 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -5.905 -7.479 3.224 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -9.836 -7.933 4.893 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -6.521 -8.995 1.360 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -10.453 -9.448 3.029 1.00 0.00 H new ATOM 0 HZ PHE A 50 -8.797 -9.976 1.260 1.00 0.00 H new ATOM 712 N LEU A 51 -4.533 -6.808 6.565 1.00 0.00 N ATOM 713 CA LEU A 51 -3.081 -6.961 6.314 1.00 0.00 C ATOM 714 C LEU A 51 -2.608 -8.308 6.854 1.00 0.00 C ATOM 715 O LEU A 51 -1.737 -8.943 6.293 1.00 0.00 O ATOM 716 CB LEU A 51 -2.317 -5.831 7.004 1.00 0.00 C ATOM 717 CG LEU A 51 -1.713 -4.903 5.948 1.00 0.00 C ATOM 718 CD1 LEU A 51 -2.803 -4.439 4.985 1.00 0.00 C ATOM 719 CD2 LEU A 51 -1.085 -3.685 6.630 1.00 0.00 C ATOM 0 H LEU A 51 -4.804 -5.949 7.044 1.00 0.00 H new ATOM 0 HA LEU A 51 -2.893 -6.917 5.241 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -2.987 -5.270 7.656 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.529 -6.243 7.635 1.00 0.00 H new ATOM 0 HG LEU A 51 -0.946 -5.444 5.394 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -2.369 -3.778 4.235 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -3.247 -5.305 4.493 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -3.573 -3.902 5.539 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -0.656 -3.026 5.875 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -1.850 -3.146 7.189 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -0.301 -4.014 7.312 1.00 0.00 H new ATOM 731 N GLY A 52 -3.180 -8.752 7.935 1.00 0.00 N ATOM 732 CA GLY A 52 -2.768 -10.060 8.506 1.00 0.00 C ATOM 733 C GLY A 52 -2.690 -9.964 10.030 1.00 0.00 C ATOM 734 O GLY A 52 -1.836 -10.562 10.650 1.00 0.00 O ATOM 0 H GLY A 52 -3.915 -8.265 8.448 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -3.481 -10.833 8.218 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -1.799 -10.354 8.102 1.00 0.00 H new