USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 300 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 22 CYS SG : rot -141:sc= 0.0438 USER MOD Set 1.2: A 25 CYS SG : rot 180:sc= 0.15 USER MOD Set 1.3: A 30 TYR OH : rot 123:sc= 0.00746 USER MOD Set 1.4: A 39 HIS : no HD1:sc= -3.65 K(o=-2.7,f=0.0027) USER MOD Set 1.5: A 47 HIS : no HE2:sc= 0.73 K(o=-2.7,f=-6.9!) USER MOD Set 2.1: A 11 CYS SG : rot 155:sc= 0.226 USER MOD Set 2.2: A 14 CYS SG : rot 180:sc= -0.992 USER MOD Set 2.3: A 31 CYS SG : rot 176:sc= 2.13 USER MOD Set 2.4: A 34 CYS SG : rot 86:sc= -3.47! USER MOD Single : A 12 CYS SG : rot -35:sc= 0.0734 USER MOD Single : A 15 ASN : amide:sc= -1.83! C(o=-1.8!,f=-1.7!) USER MOD Single : A 19 THR OG1 : rot 2:sc= 0.991 USER MOD Single : A 41 ASN : amide:sc= -4.96! C(o=-5!,f=-0.54!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc= -0.722 X(o=-0.72,f=-0.3) USER MOD Single : A 49 THR OG1 : rot -149:sc= 0.237 USER MOD Single : A 50 SER OG : rot 155:sc= 0.976 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 9 -7.417 -8.916 7.780 1.00 0.00 N ATOM 86 CA PRO A 9 -8.052 -8.147 6.706 1.00 0.00 C ATOM 87 C PRO A 9 -8.386 -6.721 7.133 1.00 0.00 C ATOM 88 O PRO A 9 -8.448 -5.814 6.304 1.00 0.00 O ATOM 89 CB PRO A 9 -9.334 -8.932 6.418 1.00 0.00 C ATOM 90 CG PRO A 9 -9.632 -9.651 7.688 1.00 0.00 C ATOM 91 CD PRO A 9 -8.298 -9.972 8.305 1.00 0.00 C ATOM 0 HA PRO A 9 -7.398 -8.039 5.841 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -10.151 -8.267 6.139 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -9.194 -9.629 5.592 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -10.232 -9.032 8.355 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -10.203 -10.560 7.497 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.344 -9.953 9.394 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.951 -10.965 8.018 1.00 0.00 H new ATOM 99 N TRP A 10 -8.599 -6.532 8.430 1.00 0.00 N ATOM 100 CA TRP A 10 -8.926 -5.216 8.967 1.00 0.00 C ATOM 101 C TRP A 10 -7.718 -4.595 9.660 1.00 0.00 C ATOM 102 O TRP A 10 -6.652 -5.207 9.737 1.00 0.00 O ATOM 103 CB TRP A 10 -10.096 -5.319 9.947 1.00 0.00 C ATOM 104 CG TRP A 10 -10.184 -6.650 10.629 1.00 0.00 C ATOM 105 CD1 TRP A 10 -9.177 -7.308 11.276 1.00 0.00 C ATOM 106 CD2 TRP A 10 -11.342 -7.486 10.730 1.00 0.00 C ATOM 107 NE1 TRP A 10 -9.639 -8.503 11.773 1.00 0.00 N ATOM 108 CE2 TRP A 10 -10.964 -8.635 11.452 1.00 0.00 C ATOM 109 CE3 TRP A 10 -12.661 -7.376 10.283 1.00 0.00 C ATOM 110 CZ2 TRP A 10 -11.859 -9.664 11.734 1.00 0.00 C ATOM 111 CZ3 TRP A 10 -13.547 -8.398 10.563 1.00 0.00 C ATOM 112 CH2 TRP A 10 -13.144 -9.530 11.284 1.00 0.00 C ATOM 0 H TRP A 10 -8.551 -7.273 9.129 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.214 -4.573 8.135 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.999 -4.538 10.701 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.027 -5.131 9.412 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -8.166 -6.943 11.381 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -9.085 -9.181 12.296 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -12.982 -6.507 9.728 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -11.549 -10.537 12.289 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -14.568 -8.323 10.220 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -13.861 -10.311 11.488 1.00 0.00 H new ATOM 123 N CYS A 11 -7.892 -3.378 10.164 1.00 0.00 N ATOM 124 CA CYS A 11 -6.816 -2.674 10.852 1.00 0.00 C ATOM 125 C CYS A 11 -6.224 -3.537 11.963 1.00 0.00 C ATOM 126 O CYS A 11 -6.939 -3.995 12.855 1.00 0.00 O ATOM 127 CB CYS A 11 -7.330 -1.356 11.434 1.00 0.00 C ATOM 128 SG CYS A 11 -6.020 -0.263 12.071 1.00 0.00 S ATOM 0 H CYS A 11 -8.768 -2.859 10.109 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.032 -2.461 10.125 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.889 -0.825 10.664 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -8.029 -1.576 12.241 1.00 0.00 H new ATOM 0 HG CYS A 11 -6.432 0.970 12.045 1.00 0.00 H new ATOM 133 N CYS A 12 -4.915 -3.754 11.902 1.00 0.00 N ATOM 134 CA CYS A 12 -4.227 -4.562 12.902 1.00 0.00 C ATOM 135 C CYS A 12 -4.314 -3.913 14.279 1.00 0.00 C ATOM 136 O CYS A 12 -3.896 -4.497 15.279 1.00 0.00 O ATOM 137 CB CYS A 12 -2.761 -4.758 12.510 1.00 0.00 C ATOM 138 SG CYS A 12 -1.858 -5.903 13.577 1.00 0.00 S ATOM 0 H CYS A 12 -4.309 -3.382 11.171 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.717 -5.535 12.946 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.716 -5.123 11.484 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.259 -3.790 12.527 1.00 0.00 H new ATOM 0 HG CYS A 12 -2.289 -5.790 14.798 1.00 0.00 H new ATOM 144 N ILE A 13 -4.860 -2.703 14.324 1.00 0.00 N ATOM 145 CA ILE A 13 -5.001 -1.974 15.578 1.00 0.00 C ATOM 146 C ILE A 13 -6.393 -2.167 16.171 1.00 0.00 C ATOM 147 O ILE A 13 -6.550 -2.777 17.229 1.00 0.00 O ATOM 148 CB ILE A 13 -4.741 -0.468 15.388 1.00 0.00 C ATOM 149 CG1 ILE A 13 -3.336 -0.238 14.828 1.00 0.00 C ATOM 150 CG2 ILE A 13 -4.920 0.271 16.705 1.00 0.00 C ATOM 151 CD1 ILE A 13 -2.262 -0.186 15.892 1.00 0.00 C ATOM 0 H ILE A 13 -5.212 -2.206 13.506 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.256 -2.378 16.263 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.465 -0.076 14.674 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -3.100 -1.035 14.123 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.326 0.697 14.267 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.733 1.334 16.554 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -5.939 0.130 17.066 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.217 -0.120 17.440 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.292 -0.020 15.422 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.474 0.629 16.584 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -2.244 -1.129 16.438 1.00 0.00 H new ATOM 163 N CYS A 14 -7.402 -1.644 15.482 1.00 0.00 N ATOM 164 CA CYS A 14 -8.781 -1.759 15.939 1.00 0.00 C ATOM 165 C CYS A 14 -9.453 -2.990 15.337 1.00 0.00 C ATOM 166 O CYS A 14 -10.307 -3.613 15.965 1.00 0.00 O ATOM 167 CB CYS A 14 -9.570 -0.502 15.567 1.00 0.00 C ATOM 168 SG CYS A 14 -9.300 0.067 13.858 1.00 0.00 S ATOM 0 H CYS A 14 -7.290 -1.136 14.605 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.770 -1.866 17.024 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -10.633 -0.698 15.710 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.299 0.301 16.253 1.00 0.00 H new ATOM 0 HG CYS A 14 -10.011 1.133 13.638 1.00 0.00 H new ATOM 173 N ASN A 15 -9.058 -3.335 14.116 1.00 0.00 N ATOM 174 CA ASN A 15 -9.622 -4.491 13.428 1.00 0.00 C ATOM 175 C ASN A 15 -11.033 -4.194 12.931 1.00 0.00 C ATOM 176 O ASN A 15 -11.885 -5.081 12.886 1.00 0.00 O ATOM 177 CB ASN A 15 -9.642 -5.705 14.360 1.00 0.00 C ATOM 178 CG ASN A 15 -8.420 -5.766 15.256 1.00 0.00 C ATOM 179 OD1 ASN A 15 -8.533 -5.733 16.482 1.00 0.00 O ATOM 180 ND2 ASN A 15 -7.243 -5.854 14.647 1.00 0.00 N ATOM 0 H ASN A 15 -8.350 -2.831 13.583 1.00 0.00 H new ATOM 0 HA ASN A 15 -8.992 -4.713 12.566 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -10.540 -5.671 14.977 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -9.698 -6.616 13.764 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -6.386 -5.897 15.198 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -7.196 -5.878 13.628 1.00 0.00 H new ATOM 187 N GLU A 16 -11.272 -2.941 12.560 1.00 0.00 N ATOM 188 CA GLU A 16 -12.581 -2.527 12.066 1.00 0.00 C ATOM 189 C GLU A 16 -12.624 -2.565 10.541 1.00 0.00 C ATOM 190 O GLU A 16 -13.408 -3.308 9.950 1.00 0.00 O ATOM 191 CB GLU A 16 -12.916 -1.119 12.562 1.00 0.00 C ATOM 192 CG GLU A 16 -13.177 -1.046 14.057 1.00 0.00 C ATOM 193 CD GLU A 16 -14.610 -1.391 14.416 1.00 0.00 C ATOM 194 OE1 GLU A 16 -15.530 -0.746 13.872 1.00 0.00 O ATOM 195 OE2 GLU A 16 -14.810 -2.307 15.241 1.00 0.00 O ATOM 0 H GLU A 16 -10.577 -2.195 12.592 1.00 0.00 H new ATOM 0 HA GLU A 16 -13.324 -3.226 12.451 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -12.093 -0.450 12.312 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -13.795 -0.755 12.030 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -12.502 -1.729 14.574 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -12.949 -0.042 14.413 1.00 0.00 H new ATOM 202 N ASP A 17 -11.777 -1.758 9.911 1.00 0.00 N ATOM 203 CA ASP A 17 -11.718 -1.699 8.455 1.00 0.00 C ATOM 204 C ASP A 17 -10.416 -1.053 7.991 1.00 0.00 C ATOM 205 O ASP A 17 -10.249 0.163 8.079 1.00 0.00 O ATOM 206 CB ASP A 17 -12.913 -0.919 7.906 1.00 0.00 C ATOM 207 CG ASP A 17 -14.142 -1.790 7.731 1.00 0.00 C ATOM 208 OD1 ASP A 17 -13.979 -3.009 7.510 1.00 0.00 O ATOM 209 OD2 ASP A 17 -15.266 -1.253 7.817 1.00 0.00 O ATOM 0 H ASP A 17 -11.122 -1.136 10.385 1.00 0.00 H new ATOM 0 HA ASP A 17 -11.754 -2.719 8.072 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -13.148 -0.096 8.581 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -12.645 -0.477 6.946 1.00 0.00 H new ATOM 214 N ALA A 18 -9.497 -1.876 7.496 1.00 0.00 N ATOM 215 CA ALA A 18 -8.211 -1.385 7.017 1.00 0.00 C ATOM 216 C ALA A 18 -8.337 -0.788 5.620 1.00 0.00 C ATOM 217 O ALA A 18 -8.918 -1.399 4.722 1.00 0.00 O ATOM 218 CB ALA A 18 -7.182 -2.506 7.023 1.00 0.00 C ATOM 0 H ALA A 18 -9.619 -2.885 7.416 1.00 0.00 H new ATOM 0 HA ALA A 18 -7.877 -0.597 7.692 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.226 -2.125 6.663 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.062 -2.885 8.038 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.519 -3.313 6.372 1.00 0.00 H new ATOM 224 N THR A 19 -7.791 0.411 5.442 1.00 0.00 N ATOM 225 CA THR A 19 -7.844 1.091 4.154 1.00 0.00 C ATOM 226 C THR A 19 -6.445 1.437 3.656 1.00 0.00 C ATOM 227 O THR A 19 -6.285 2.061 2.606 1.00 0.00 O ATOM 228 CB THR A 19 -8.681 2.382 4.235 1.00 0.00 C ATOM 229 OG1 THR A 19 -8.435 3.198 3.084 1.00 0.00 O ATOM 230 CG2 THR A 19 -8.350 3.163 5.498 1.00 0.00 C ATOM 0 H THR A 19 -7.307 0.931 6.174 1.00 0.00 H new ATOM 0 HA THR A 19 -8.316 0.403 3.453 1.00 0.00 H new ATOM 0 HB THR A 19 -9.735 2.105 4.264 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.806 2.741 2.487 1.00 0.00 H new ATOM 0 HG21 THR A 19 -8.953 4.070 5.533 1.00 0.00 H new ATOM 0 HG22 THR A 19 -8.566 2.549 6.372 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.293 3.430 5.494 1.00 0.00 H new ATOM 238 N LEU A 20 -5.434 1.027 4.415 1.00 0.00 N ATOM 239 CA LEU A 20 -4.047 1.292 4.049 1.00 0.00 C ATOM 240 C LEU A 20 -3.156 0.103 4.394 1.00 0.00 C ATOM 241 O LEU A 20 -3.422 -0.629 5.348 1.00 0.00 O ATOM 242 CB LEU A 20 -3.542 2.546 4.765 1.00 0.00 C ATOM 243 CG LEU A 20 -4.483 3.751 4.753 1.00 0.00 C ATOM 244 CD1 LEU A 20 -4.246 4.625 5.974 1.00 0.00 C ATOM 245 CD2 LEU A 20 -4.303 4.556 3.475 1.00 0.00 C ATOM 0 H LEU A 20 -5.549 0.510 5.287 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.005 1.453 2.972 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.329 2.287 5.802 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.597 2.844 4.311 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.510 3.386 4.787 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.925 5.478 5.948 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.427 4.044 6.878 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.216 4.981 5.972 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.981 5.410 3.484 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.274 4.910 3.410 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.525 3.926 2.614 1.00 0.00 H new ATOM 257 N ARG A 21 -2.098 -0.084 3.612 1.00 0.00 N ATOM 258 CA ARG A 21 -1.167 -1.183 3.834 1.00 0.00 C ATOM 259 C ARG A 21 0.260 -0.666 3.982 1.00 0.00 C ATOM 260 O ARG A 21 0.902 -0.293 3.000 1.00 0.00 O ATOM 261 CB ARG A 21 -1.242 -2.184 2.680 1.00 0.00 C ATOM 262 CG ARG A 21 0.016 -3.023 2.519 1.00 0.00 C ATOM 263 CD ARG A 21 0.302 -3.322 1.055 1.00 0.00 C ATOM 264 NE ARG A 21 1.019 -2.229 0.403 1.00 0.00 N ATOM 265 CZ ARG A 21 2.341 -2.099 0.429 1.00 0.00 C ATOM 266 NH1 ARG A 21 3.086 -2.988 1.072 1.00 0.00 N ATOM 267 NH2 ARG A 21 2.920 -1.077 -0.188 1.00 0.00 N ATOM 0 H ARG A 21 -1.864 0.512 2.818 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.450 -1.684 4.759 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.093 -2.847 2.840 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.429 -1.643 1.752 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.864 -2.497 2.957 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.096 -3.958 3.067 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.890 -4.237 0.980 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.637 -3.503 0.532 1.00 0.00 H new ATOM 0 HE ARG A 21 0.475 -1.527 -0.100 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.644 -3.774 1.548 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.101 -2.885 1.090 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.350 -0.391 -0.683 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.935 -0.978 -0.168 1.00 0.00 H new ATOM 281 N CYS A 22 0.752 -0.646 5.216 1.00 0.00 N ATOM 282 CA CYS A 22 2.103 -0.174 5.494 1.00 0.00 C ATOM 283 C CYS A 22 3.141 -1.197 5.042 1.00 0.00 C ATOM 284 O CYS A 22 3.096 -2.360 5.441 1.00 0.00 O ATOM 285 CB CYS A 22 2.269 0.110 6.989 1.00 0.00 C ATOM 286 SG CYS A 22 3.869 0.863 7.429 1.00 0.00 S ATOM 0 H CYS A 22 0.235 -0.952 6.040 1.00 0.00 H new ATOM 0 HA CYS A 22 2.260 0.749 4.935 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.466 0.772 7.314 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.155 -0.823 7.540 1.00 0.00 H new ATOM 0 HG CYS A 22 4.293 0.358 8.550 1.00 0.00 H new ATOM 291 N ALA A 23 4.075 -0.754 4.206 1.00 0.00 N ATOM 292 CA ALA A 23 5.125 -1.630 3.701 1.00 0.00 C ATOM 293 C ALA A 23 6.224 -1.825 4.739 1.00 0.00 C ATOM 294 O ALA A 23 6.789 -2.910 4.863 1.00 0.00 O ATOM 295 CB ALA A 23 5.707 -1.067 2.413 1.00 0.00 C ATOM 0 H ALA A 23 4.126 0.206 3.865 1.00 0.00 H new ATOM 0 HA ALA A 23 4.682 -2.604 3.492 1.00 0.00 H new ATOM 0 HB1 ALA A 23 6.490 -1.731 2.047 1.00 0.00 H new ATOM 0 HB2 ALA A 23 4.920 -0.986 1.663 1.00 0.00 H new ATOM 0 HB3 ALA A 23 6.128 -0.080 2.605 1.00 0.00 H new ATOM 301 N GLY A 24 6.523 -0.765 5.485 1.00 0.00 N ATOM 302 CA GLY A 24 7.554 -0.841 6.502 1.00 0.00 C ATOM 303 C GLY A 24 7.144 -1.701 7.681 1.00 0.00 C ATOM 304 O GLY A 24 7.984 -2.112 8.482 1.00 0.00 O ATOM 0 H GLY A 24 6.069 0.145 5.402 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.465 -1.245 6.061 1.00 0.00 H new ATOM 0 HA3 GLY A 24 7.788 0.164 6.853 1.00 0.00 H new ATOM 308 N CYS A 25 5.847 -1.974 7.789 1.00 0.00 N ATOM 309 CA CYS A 25 5.326 -2.789 8.879 1.00 0.00 C ATOM 310 C CYS A 25 4.954 -4.185 8.385 1.00 0.00 C ATOM 311 O CYS A 25 4.044 -4.820 8.917 1.00 0.00 O ATOM 312 CB CYS A 25 4.104 -2.116 9.508 1.00 0.00 C ATOM 313 SG CYS A 25 4.508 -0.905 10.806 1.00 0.00 S ATOM 0 H CYS A 25 5.138 -1.642 7.135 1.00 0.00 H new ATOM 0 HA CYS A 25 6.107 -2.886 9.633 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.534 -1.616 8.724 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.457 -2.884 9.932 1.00 0.00 H new ATOM 0 HG CYS A 25 3.411 -0.389 11.275 1.00 0.00 H new ATOM 318 N ASP A 26 5.664 -4.654 7.366 1.00 0.00 N ATOM 319 CA ASP A 26 5.410 -5.974 6.800 1.00 0.00 C ATOM 320 C ASP A 26 4.037 -6.027 6.139 1.00 0.00 C ATOM 321 O ASP A 26 3.329 -7.029 6.234 1.00 0.00 O ATOM 322 CB ASP A 26 5.509 -7.045 7.887 1.00 0.00 C ATOM 323 CG ASP A 26 5.312 -8.445 7.340 1.00 0.00 C ATOM 324 OD1 ASP A 26 5.472 -8.631 6.116 1.00 0.00 O ATOM 325 OD2 ASP A 26 4.998 -9.355 8.136 1.00 0.00 O ATOM 0 H ASP A 26 6.420 -4.140 6.914 1.00 0.00 H new ATOM 0 HA ASP A 26 6.166 -6.168 6.039 1.00 0.00 H new ATOM 0 HB2 ASP A 26 6.485 -6.980 8.369 1.00 0.00 H new ATOM 0 HB3 ASP A 26 4.761 -6.849 8.655 1.00 0.00 H new ATOM 330 N GLY A 27 3.665 -4.940 5.470 1.00 0.00 N ATOM 331 CA GLY A 27 2.376 -4.883 4.805 1.00 0.00 C ATOM 332 C GLY A 27 1.219 -4.854 5.783 1.00 0.00 C ATOM 333 O GLY A 27 0.116 -5.298 5.463 1.00 0.00 O ATOM 0 H GLY A 27 4.233 -4.098 5.377 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.336 -3.996 4.173 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.271 -5.747 4.149 1.00 0.00 H new ATOM 337 N ASP A 28 1.470 -4.333 6.979 1.00 0.00 N ATOM 338 CA ASP A 28 0.440 -4.249 8.008 1.00 0.00 C ATOM 339 C ASP A 28 -0.694 -3.328 7.568 1.00 0.00 C ATOM 340 O ASP A 28 -0.463 -2.179 7.187 1.00 0.00 O ATOM 341 CB ASP A 28 1.041 -3.747 9.321 1.00 0.00 C ATOM 342 CG ASP A 28 0.190 -4.108 10.523 1.00 0.00 C ATOM 343 OD1 ASP A 28 -0.954 -4.566 10.323 1.00 0.00 O ATOM 344 OD2 ASP A 28 0.669 -3.932 11.663 1.00 0.00 O ATOM 0 H ASP A 28 2.378 -3.962 7.260 1.00 0.00 H new ATOM 0 HA ASP A 28 0.033 -5.248 8.162 1.00 0.00 H new ATOM 0 HB2 ASP A 28 2.038 -4.169 9.446 1.00 0.00 H new ATOM 0 HB3 ASP A 28 1.157 -2.664 9.274 1.00 0.00 H new ATOM 349 N LEU A 29 -1.919 -3.839 7.622 1.00 0.00 N ATOM 350 CA LEU A 29 -3.089 -3.062 7.228 1.00 0.00 C ATOM 351 C LEU A 29 -3.525 -2.126 8.351 1.00 0.00 C ATOM 352 O LEU A 29 -3.761 -2.561 9.479 1.00 0.00 O ATOM 353 CB LEU A 29 -4.241 -3.995 6.851 1.00 0.00 C ATOM 354 CG LEU A 29 -3.914 -5.088 5.832 1.00 0.00 C ATOM 355 CD1 LEU A 29 -5.117 -5.993 5.615 1.00 0.00 C ATOM 356 CD2 LEU A 29 -3.463 -4.471 4.516 1.00 0.00 C ATOM 0 H LEU A 29 -2.128 -4.787 7.935 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.819 -2.459 6.361 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.608 -4.472 7.760 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.057 -3.390 6.456 1.00 0.00 H new ATOM 0 HG LEU A 29 -3.097 -5.693 6.225 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.865 -6.764 4.887 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.395 -6.462 6.559 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.954 -5.402 5.243 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.234 -5.263 3.802 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.259 -3.842 4.117 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.572 -3.866 4.684 1.00 0.00 H new ATOM 368 N TYR A 30 -3.632 -0.841 8.035 1.00 0.00 N ATOM 369 CA TYR A 30 -4.039 0.157 9.017 1.00 0.00 C ATOM 370 C TYR A 30 -5.254 0.938 8.528 1.00 0.00 C ATOM 371 O TYR A 30 -5.643 0.841 7.364 1.00 0.00 O ATOM 372 CB TYR A 30 -2.885 1.117 9.309 1.00 0.00 C ATOM 373 CG TYR A 30 -1.869 0.565 10.283 1.00 0.00 C ATOM 374 CD1 TYR A 30 -2.079 0.645 11.655 1.00 0.00 C ATOM 375 CD2 TYR A 30 -0.700 -0.035 9.834 1.00 0.00 C ATOM 376 CE1 TYR A 30 -1.154 0.143 12.549 1.00 0.00 C ATOM 377 CE2 TYR A 30 0.230 -0.541 10.721 1.00 0.00 C ATOM 378 CZ TYR A 30 -0.001 -0.450 12.077 1.00 0.00 C ATOM 379 OH TYR A 30 0.924 -0.952 12.964 1.00 0.00 O ATOM 0 H TYR A 30 -3.442 -0.465 7.106 1.00 0.00 H new ATOM 0 HA TYR A 30 -4.310 -0.364 9.935 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -2.383 1.363 8.373 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -3.290 2.047 9.708 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -2.981 1.108 12.028 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -0.515 -0.107 8.772 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -1.332 0.214 13.612 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.133 -1.005 10.354 1.00 0.00 H new ATOM 0 HH TYR A 30 1.080 -1.900 12.772 1.00 0.00 H new ATOM 389 N CYS A 31 -5.851 1.715 9.426 1.00 0.00 N ATOM 390 CA CYS A 31 -7.022 2.515 9.089 1.00 0.00 C ATOM 391 C CYS A 31 -6.642 3.980 8.891 1.00 0.00 C ATOM 392 O CYS A 31 -5.462 4.329 8.881 1.00 0.00 O ATOM 393 CB CYS A 31 -8.081 2.395 10.187 1.00 0.00 C ATOM 394 SG CYS A 31 -7.491 2.871 11.844 1.00 0.00 S ATOM 0 H CYS A 31 -5.542 1.807 10.394 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.433 2.135 8.154 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -8.935 3.020 9.924 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -8.438 1.366 10.222 1.00 0.00 H new ATOM 0 HG CYS A 31 -8.478 2.819 12.688 1.00 0.00 H new ATOM 399 N ALA A 32 -7.651 4.831 8.736 1.00 0.00 N ATOM 400 CA ALA A 32 -7.423 6.257 8.541 1.00 0.00 C ATOM 401 C ALA A 32 -7.181 6.962 9.872 1.00 0.00 C ATOM 402 O ALA A 32 -6.848 8.146 9.907 1.00 0.00 O ATOM 403 CB ALA A 32 -8.604 6.886 7.816 1.00 0.00 C ATOM 0 H ALA A 32 -8.634 4.558 8.742 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.529 6.376 7.929 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -8.420 7.951 7.677 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -8.730 6.410 6.844 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -9.509 6.748 8.407 1.00 0.00 H new ATOM 409 N ARG A 33 -7.353 6.226 10.965 1.00 0.00 N ATOM 410 CA ARG A 33 -7.155 6.781 12.299 1.00 0.00 C ATOM 411 C ARG A 33 -5.829 6.314 12.891 1.00 0.00 C ATOM 412 O ARG A 33 -4.844 7.053 12.895 1.00 0.00 O ATOM 413 CB ARG A 33 -8.308 6.375 13.219 1.00 0.00 C ATOM 414 CG ARG A 33 -8.181 6.922 14.632 1.00 0.00 C ATOM 415 CD ARG A 33 -7.521 5.916 15.561 1.00 0.00 C ATOM 416 NE ARG A 33 -7.733 6.249 16.967 1.00 0.00 N ATOM 417 CZ ARG A 33 -7.086 5.661 17.968 1.00 0.00 C ATOM 418 NH1 ARG A 33 -6.190 4.716 17.718 1.00 0.00 N ATOM 419 NH2 ARG A 33 -7.333 6.019 19.221 1.00 0.00 N ATOM 0 H ARG A 33 -7.629 5.244 10.953 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.132 7.867 12.214 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -9.246 6.723 12.787 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -8.361 5.287 13.263 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -7.597 7.842 14.616 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.169 7.178 15.014 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.919 4.921 15.360 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.451 5.879 15.354 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.415 6.973 17.193 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.996 4.439 16.756 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -5.695 4.266 18.488 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.020 6.747 19.417 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.836 5.567 19.988 1.00 0.00 H new ATOM 433 N CYS A 34 -5.811 5.082 13.390 1.00 0.00 N ATOM 434 CA CYS A 34 -4.607 4.516 13.986 1.00 0.00 C ATOM 435 C CYS A 34 -3.377 4.844 13.144 1.00 0.00 C ATOM 436 O CYS A 34 -2.260 4.915 13.658 1.00 0.00 O ATOM 437 CB CYS A 34 -4.749 3.000 14.131 1.00 0.00 C ATOM 438 SG CYS A 34 -6.268 2.474 14.988 1.00 0.00 S ATOM 0 H CYS A 34 -6.617 4.457 13.393 1.00 0.00 H new ATOM 0 HA CYS A 34 -4.478 4.959 14.974 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.729 2.547 13.140 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.886 2.615 14.675 1.00 0.00 H new ATOM 0 HG CYS A 34 -7.244 2.395 14.132 1.00 0.00 H new ATOM 443 N PHE A 35 -3.591 5.043 11.847 1.00 0.00 N ATOM 444 CA PHE A 35 -2.500 5.363 10.933 1.00 0.00 C ATOM 445 C PHE A 35 -2.125 6.839 11.030 1.00 0.00 C ATOM 446 O PHE A 35 -0.992 7.182 11.368 1.00 0.00 O ATOM 447 CB PHE A 35 -2.894 5.018 9.496 1.00 0.00 C ATOM 448 CG PHE A 35 -1.756 5.122 8.521 1.00 0.00 C ATOM 449 CD1 PHE A 35 -0.672 4.263 8.606 1.00 0.00 C ATOM 450 CD2 PHE A 35 -1.771 6.079 7.519 1.00 0.00 C ATOM 451 CE1 PHE A 35 0.376 4.358 7.711 1.00 0.00 C ATOM 452 CE2 PHE A 35 -0.725 6.178 6.620 1.00 0.00 C ATOM 453 CZ PHE A 35 0.350 5.315 6.716 1.00 0.00 C ATOM 0 H PHE A 35 -4.509 4.988 11.406 1.00 0.00 H new ATOM 0 HA PHE A 35 -1.633 4.767 11.218 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -3.292 4.004 9.470 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -3.696 5.684 9.178 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -0.646 3.511 9.381 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -2.609 6.755 7.439 1.00 0.00 H new ATOM 0 HE1 PHE A 35 1.216 3.684 7.790 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -0.748 6.929 5.844 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.168 5.389 6.014 1.00 0.00 H new ATOM 463 N ARG A 36 -3.085 7.708 10.729 1.00 0.00 N ATOM 464 CA ARG A 36 -2.856 9.147 10.779 1.00 0.00 C ATOM 465 C ARG A 36 -2.577 9.603 12.209 1.00 0.00 C ATOM 466 O ARG A 36 -2.093 10.712 12.432 1.00 0.00 O ATOM 467 CB ARG A 36 -4.065 9.898 10.220 1.00 0.00 C ATOM 468 CG ARG A 36 -5.205 10.043 11.215 1.00 0.00 C ATOM 469 CD ARG A 36 -6.391 10.771 10.601 1.00 0.00 C ATOM 470 NE ARG A 36 -6.179 12.216 10.551 1.00 0.00 N ATOM 471 CZ ARG A 36 -6.879 13.034 9.773 1.00 0.00 C ATOM 472 NH1 ARG A 36 -7.830 12.553 8.984 1.00 0.00 N ATOM 473 NH2 ARG A 36 -6.627 14.337 9.783 1.00 0.00 N ATOM 0 H ARG A 36 -4.028 7.440 10.448 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.983 9.372 10.166 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.748 10.889 9.896 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.430 9.375 9.336 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -5.519 9.057 11.556 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.857 10.588 12.092 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -6.565 10.395 9.593 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -7.288 10.556 11.181 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.454 12.618 11.146 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -8.026 11.552 8.973 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -8.366 13.184 8.388 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.896 14.710 10.388 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -7.165 14.965 9.186 1.00 0.00 H new ATOM 487 N GLU A 37 -2.886 8.740 13.171 1.00 0.00 N ATOM 488 CA GLU A 37 -2.670 9.056 14.578 1.00 0.00 C ATOM 489 C GLU A 37 -1.270 8.638 15.020 1.00 0.00 C ATOM 490 O GLU A 37 -0.577 9.385 15.710 1.00 0.00 O ATOM 491 CB GLU A 37 -3.720 8.360 15.447 1.00 0.00 C ATOM 492 CG GLU A 37 -3.308 6.970 15.903 1.00 0.00 C ATOM 493 CD GLU A 37 -2.192 6.999 16.929 1.00 0.00 C ATOM 494 OE1 GLU A 37 -2.255 7.840 17.850 1.00 0.00 O ATOM 495 OE2 GLU A 37 -1.255 6.182 16.810 1.00 0.00 O ATOM 0 H GLU A 37 -3.286 7.817 13.002 1.00 0.00 H new ATOM 0 HA GLU A 37 -2.765 10.135 14.701 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.921 8.976 16.323 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -4.653 8.288 14.888 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -4.173 6.460 16.327 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.987 6.389 15.039 1.00 0.00 H new ATOM 502 N GLY A 38 -0.861 7.439 14.618 1.00 0.00 N ATOM 503 CA GLY A 38 0.453 6.942 14.982 1.00 0.00 C ATOM 504 C GLY A 38 1.471 7.130 13.876 1.00 0.00 C ATOM 505 O GLY A 38 2.593 7.574 14.123 1.00 0.00 O ATOM 0 H GLY A 38 -1.416 6.802 14.046 1.00 0.00 H new ATOM 0 HA2 GLY A 38 0.797 7.457 15.879 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.382 5.883 15.230 1.00 0.00 H new ATOM 509 N HIS A 39 1.081 6.792 12.651 1.00 0.00 N ATOM 510 CA HIS A 39 1.970 6.925 11.501 1.00 0.00 C ATOM 511 C HIS A 39 1.963 8.356 10.973 1.00 0.00 C ATOM 512 O HIS A 39 1.923 8.581 9.763 1.00 0.00 O ATOM 513 CB HIS A 39 1.553 5.958 10.393 1.00 0.00 C ATOM 514 CG HIS A 39 1.890 4.529 10.688 1.00 0.00 C ATOM 515 ND1 HIS A 39 1.027 3.670 11.336 1.00 0.00 N ATOM 516 CD2 HIS A 39 3.003 3.807 10.417 1.00 0.00 C ATOM 517 CE1 HIS A 39 1.595 2.483 11.453 1.00 0.00 C ATOM 518 NE2 HIS A 39 2.795 2.540 10.903 1.00 0.00 N ATOM 0 H HIS A 39 0.156 6.424 12.429 1.00 0.00 H new ATOM 0 HA HIS A 39 2.982 6.680 11.824 1.00 0.00 H new ATOM 0 HB2 HIS A 39 0.478 6.044 10.233 1.00 0.00 H new ATOM 0 HB3 HIS A 39 2.039 6.253 9.463 1.00 0.00 H new ATOM 0 HD2 HIS A 39 3.889 4.162 9.912 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.154 1.614 11.919 1.00 0.00 H new ATOM 0 HE2 HIS A 39 3.459 1.768 10.848 1.00 0.00 H new ATOM 526 N ASP A 40 2.001 9.320 11.887 1.00 0.00 N ATOM 527 CA ASP A 40 1.999 10.729 11.513 1.00 0.00 C ATOM 528 C ASP A 40 3.104 11.486 12.243 1.00 0.00 C ATOM 529 O ASP A 40 3.189 12.711 12.162 1.00 0.00 O ATOM 530 CB ASP A 40 0.641 11.360 11.823 1.00 0.00 C ATOM 531 CG ASP A 40 0.608 12.844 11.519 1.00 0.00 C ATOM 532 OD1 ASP A 40 0.972 13.641 12.409 1.00 0.00 O ATOM 533 OD2 ASP A 40 0.221 13.210 10.389 1.00 0.00 O ATOM 0 H ASP A 40 2.034 9.151 12.892 1.00 0.00 H new ATOM 0 HA ASP A 40 2.185 10.795 10.441 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -0.131 10.856 11.242 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.402 11.202 12.875 1.00 0.00 H new ATOM 538 N ASN A 41 3.948 10.748 12.957 1.00 0.00 N ATOM 539 CA ASN A 41 5.046 11.351 13.704 1.00 0.00 C ATOM 540 C ASN A 41 6.339 10.568 13.495 1.00 0.00 C ATOM 541 O ASN A 41 7.389 11.145 13.212 1.00 0.00 O ATOM 542 CB ASN A 41 4.707 11.408 15.194 1.00 0.00 C ATOM 543 CG ASN A 41 4.998 10.101 15.905 1.00 0.00 C ATOM 544 OD1 ASN A 41 5.757 10.063 16.873 1.00 0.00 O ATOM 545 ND2 ASN A 41 4.394 9.019 15.425 1.00 0.00 N ATOM 0 H ASN A 41 3.893 9.732 13.034 1.00 0.00 H new ATOM 0 HA ASN A 41 5.191 12.366 13.333 1.00 0.00 H new ATOM 0 HB2 ASN A 41 5.279 12.209 15.663 1.00 0.00 H new ATOM 0 HB3 ASN A 41 3.653 11.657 15.314 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.552 8.111 15.862 1.00 0.00 H new ATOM 0 HD22 ASN A 41 3.772 9.097 14.620 1.00 0.00 H new ATOM 552 N PHE A 42 6.255 9.249 13.638 1.00 0.00 N ATOM 553 CA PHE A 42 7.418 8.386 13.465 1.00 0.00 C ATOM 554 C PHE A 42 8.118 8.675 12.141 1.00 0.00 C ATOM 555 O PHE A 42 7.758 9.611 11.427 1.00 0.00 O ATOM 556 CB PHE A 42 7.001 6.915 13.525 1.00 0.00 C ATOM 557 CG PHE A 42 8.101 5.998 13.977 1.00 0.00 C ATOM 558 CD1 PHE A 42 8.681 6.153 15.226 1.00 0.00 C ATOM 559 CD2 PHE A 42 8.555 4.980 13.153 1.00 0.00 C ATOM 560 CE1 PHE A 42 9.694 5.311 15.644 1.00 0.00 C ATOM 561 CE2 PHE A 42 9.568 4.135 13.566 1.00 0.00 C ATOM 562 CZ PHE A 42 10.137 4.300 14.814 1.00 0.00 C ATOM 0 H PHE A 42 5.394 8.755 13.873 1.00 0.00 H new ATOM 0 HA PHE A 42 8.116 8.592 14.276 1.00 0.00 H new ATOM 0 HB2 PHE A 42 6.153 6.813 14.202 1.00 0.00 H new ATOM 0 HB3 PHE A 42 6.660 6.602 12.538 1.00 0.00 H new ATOM 0 HD1 PHE A 42 8.337 6.941 15.880 1.00 0.00 H new ATOM 0 HD2 PHE A 42 8.112 4.846 12.177 1.00 0.00 H new ATOM 0 HE1 PHE A 42 10.139 5.444 16.619 1.00 0.00 H new ATOM 0 HE2 PHE A 42 9.914 3.347 12.914 1.00 0.00 H new ATOM 0 HZ PHE A 42 10.927 3.640 15.140 1.00 0.00 H new ATOM 572 N ASP A 43 9.121 7.865 11.820 1.00 0.00 N ATOM 573 CA ASP A 43 9.872 8.032 10.581 1.00 0.00 C ATOM 574 C ASP A 43 9.097 7.467 9.395 1.00 0.00 C ATOM 575 O ASP A 43 9.663 6.789 8.536 1.00 0.00 O ATOM 576 CB ASP A 43 11.235 7.345 10.690 1.00 0.00 C ATOM 577 CG ASP A 43 12.246 8.181 11.450 1.00 0.00 C ATOM 578 OD1 ASP A 43 12.404 9.373 11.111 1.00 0.00 O ATOM 579 OD2 ASP A 43 12.879 7.644 12.382 1.00 0.00 O ATOM 0 H ASP A 43 9.433 7.086 12.400 1.00 0.00 H new ATOM 0 HA ASP A 43 10.023 9.099 10.417 1.00 0.00 H new ATOM 0 HB2 ASP A 43 11.115 6.383 11.189 1.00 0.00 H new ATOM 0 HB3 ASP A 43 11.616 7.140 9.690 1.00 0.00 H new ATOM 584 N LEU A 44 7.800 7.750 9.354 1.00 0.00 N ATOM 585 CA LEU A 44 6.946 7.270 8.273 1.00 0.00 C ATOM 586 C LEU A 44 7.537 7.626 6.913 1.00 0.00 C ATOM 587 O LEU A 44 7.145 7.068 5.888 1.00 0.00 O ATOM 588 CB LEU A 44 5.543 7.863 8.403 1.00 0.00 C ATOM 589 CG LEU A 44 4.760 7.467 9.656 1.00 0.00 C ATOM 590 CD1 LEU A 44 5.242 6.125 10.185 1.00 0.00 C ATOM 591 CD2 LEU A 44 4.889 8.541 10.726 1.00 0.00 C ATOM 0 H LEU A 44 7.316 8.309 10.057 1.00 0.00 H new ATOM 0 HA LEU A 44 6.883 6.184 8.348 1.00 0.00 H new ATOM 0 HB2 LEU A 44 5.626 8.950 8.379 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.963 7.568 7.528 1.00 0.00 H new ATOM 0 HG LEU A 44 3.708 7.372 9.389 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.674 5.860 11.076 1.00 0.00 H new ATOM 0 HD12 LEU A 44 5.098 5.360 9.422 1.00 0.00 H new ATOM 0 HD13 LEU A 44 6.301 6.192 10.436 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.326 8.243 11.610 1.00 0.00 H new ATOM 0 HD22 LEU A 44 5.939 8.667 10.990 1.00 0.00 H new ATOM 0 HD23 LEU A 44 4.495 9.483 10.345 1.00 0.00 H new ATOM 603 N LYS A 45 8.484 8.558 6.911 1.00 0.00 N ATOM 604 CA LYS A 45 9.133 8.987 5.677 1.00 0.00 C ATOM 605 C LYS A 45 9.498 7.788 4.808 1.00 0.00 C ATOM 606 O LYS A 45 9.637 7.912 3.592 1.00 0.00 O ATOM 607 CB LYS A 45 10.389 9.802 5.995 1.00 0.00 C ATOM 608 CG LYS A 45 11.385 9.067 6.875 1.00 0.00 C ATOM 609 CD LYS A 45 12.760 9.711 6.820 1.00 0.00 C ATOM 610 CE LYS A 45 12.884 10.844 7.828 1.00 0.00 C ATOM 611 NZ LYS A 45 14.110 11.658 7.598 1.00 0.00 N ATOM 0 H LYS A 45 8.819 9.031 7.750 1.00 0.00 H new ATOM 0 HA LYS A 45 8.431 9.612 5.125 1.00 0.00 H new ATOM 0 HB2 LYS A 45 10.878 10.080 5.061 1.00 0.00 H new ATOM 0 HB3 LYS A 45 10.095 10.728 6.489 1.00 0.00 H new ATOM 0 HG2 LYS A 45 11.026 9.060 7.904 1.00 0.00 H new ATOM 0 HG3 LYS A 45 11.456 8.027 6.555 1.00 0.00 H new ATOM 0 HD2 LYS A 45 13.524 8.959 7.020 1.00 0.00 H new ATOM 0 HD3 LYS A 45 12.944 10.094 5.816 1.00 0.00 H new ATOM 0 HE2 LYS A 45 12.005 11.485 7.764 1.00 0.00 H new ATOM 0 HE3 LYS A 45 12.905 10.432 8.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 14.159 12.420 8.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 14.951 11.052 7.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 14.078 12.072 6.645 1.00 0.00 H new ATOM 625 N GLU A 46 9.651 6.629 5.441 1.00 0.00 N ATOM 626 CA GLU A 46 9.999 5.408 4.724 1.00 0.00 C ATOM 627 C GLU A 46 8.796 4.474 4.623 1.00 0.00 C ATOM 628 O GLU A 46 8.606 3.795 3.614 1.00 0.00 O ATOM 629 CB GLU A 46 11.157 4.692 5.423 1.00 0.00 C ATOM 630 CG GLU A 46 12.469 5.456 5.363 1.00 0.00 C ATOM 631 CD GLU A 46 13.649 4.626 5.831 1.00 0.00 C ATOM 632 OE1 GLU A 46 13.601 4.117 6.970 1.00 0.00 O ATOM 633 OE2 GLU A 46 14.619 4.486 5.058 1.00 0.00 O ATOM 0 H GLU A 46 9.540 6.510 6.448 1.00 0.00 H new ATOM 0 HA GLU A 46 10.308 5.685 3.716 1.00 0.00 H new ATOM 0 HB2 GLU A 46 10.892 4.523 6.467 1.00 0.00 H new ATOM 0 HB3 GLU A 46 11.296 3.712 4.967 1.00 0.00 H new ATOM 0 HG2 GLU A 46 12.646 5.787 4.340 1.00 0.00 H new ATOM 0 HG3 GLU A 46 12.392 6.352 5.979 1.00 0.00 H new ATOM 640 N HIS A 47 7.986 4.446 5.677 1.00 0.00 N ATOM 641 CA HIS A 47 6.801 3.596 5.708 1.00 0.00 C ATOM 642 C HIS A 47 5.861 3.933 4.555 1.00 0.00 C ATOM 643 O HIS A 47 4.966 4.765 4.696 1.00 0.00 O ATOM 644 CB HIS A 47 6.069 3.754 7.042 1.00 0.00 C ATOM 645 CG HIS A 47 6.817 3.183 8.207 1.00 0.00 C ATOM 646 ND1 HIS A 47 6.302 2.197 9.022 1.00 0.00 N ATOM 647 CD2 HIS A 47 8.050 3.463 8.691 1.00 0.00 C ATOM 648 CE1 HIS A 47 7.184 1.897 9.958 1.00 0.00 C ATOM 649 NE2 HIS A 47 8.254 2.651 9.780 1.00 0.00 N ATOM 0 H HIS A 47 8.129 5.002 6.520 1.00 0.00 H new ATOM 0 HA HIS A 47 7.123 2.560 5.600 1.00 0.00 H new ATOM 0 HB2 HIS A 47 5.885 4.813 7.223 1.00 0.00 H new ATOM 0 HB3 HIS A 47 5.096 3.269 6.973 1.00 0.00 H new ATOM 0 HD1 HIS A 47 5.383 1.767 8.918 1.00 0.00 H new ATOM 0 HD2 HIS A 47 8.744 4.189 8.295 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.053 1.160 10.737 1.00 0.00 H new ATOM 657 N GLN A 48 6.072 3.281 3.416 1.00 0.00 N ATOM 658 CA GLN A 48 5.244 3.513 2.239 1.00 0.00 C ATOM 659 C GLN A 48 3.957 2.697 2.310 1.00 0.00 C ATOM 660 O GLN A 48 3.987 1.466 2.302 1.00 0.00 O ATOM 661 CB GLN A 48 6.017 3.158 0.968 1.00 0.00 C ATOM 662 CG GLN A 48 7.228 4.043 0.726 1.00 0.00 C ATOM 663 CD GLN A 48 6.913 5.519 0.876 1.00 0.00 C ATOM 664 OE1 GLN A 48 6.280 6.121 0.008 1.00 0.00 O ATOM 665 NE2 GLN A 48 7.353 6.109 1.981 1.00 0.00 N ATOM 0 H GLN A 48 6.809 2.588 3.284 1.00 0.00 H new ATOM 0 HA GLN A 48 4.982 4.571 2.213 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.343 2.120 1.029 1.00 0.00 H new ATOM 0 HB3 GLN A 48 5.346 3.232 0.112 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.018 3.771 1.427 1.00 0.00 H new ATOM 0 HG3 GLN A 48 7.614 3.858 -0.277 1.00 0.00 H new ATOM 0 HE21 GLN A 48 7.874 5.571 2.674 1.00 0.00 H new ATOM 0 HE22 GLN A 48 7.170 7.100 2.137 1.00 0.00 H new ATOM 674 N THR A 49 2.825 3.392 2.379 1.00 0.00 N ATOM 675 CA THR A 49 1.527 2.732 2.453 1.00 0.00 C ATOM 676 C THR A 49 0.878 2.641 1.076 1.00 0.00 C ATOM 677 O THR A 49 1.400 3.173 0.097 1.00 0.00 O ATOM 678 CB THR A 49 0.574 3.474 3.409 1.00 0.00 C ATOM 679 OG1 THR A 49 0.845 4.879 3.379 1.00 0.00 O ATOM 680 CG2 THR A 49 0.722 2.954 4.831 1.00 0.00 C ATOM 0 H THR A 49 2.781 4.411 2.385 1.00 0.00 H new ATOM 0 HA THR A 49 1.704 1.727 2.836 1.00 0.00 H new ATOM 0 HB THR A 49 -0.449 3.295 3.078 1.00 0.00 H new ATOM 0 HG1 THR A 49 0.649 5.269 4.257 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.039 3.493 5.488 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.486 1.890 4.856 1.00 0.00 H new ATOM 0 HG23 THR A 49 1.747 3.106 5.169 1.00 0.00 H new ATOM 688 N SER A 50 -0.264 1.964 1.010 1.00 0.00 N ATOM 689 CA SER A 50 -0.983 1.800 -0.248 1.00 0.00 C ATOM 690 C SER A 50 -2.479 1.628 0.000 1.00 0.00 C ATOM 691 O SER A 50 -2.908 1.141 1.046 1.00 0.00 O ATOM 692 CB SER A 50 -0.440 0.595 -1.018 1.00 0.00 C ATOM 693 OG SER A 50 -0.981 -0.616 -0.518 1.00 0.00 O ATOM 0 H SER A 50 -0.711 1.520 1.812 1.00 0.00 H new ATOM 0 HA SER A 50 -0.832 2.700 -0.844 1.00 0.00 H new ATOM 0 HB2 SER A 50 -0.683 0.696 -2.076 1.00 0.00 H new ATOM 0 HB3 SER A 50 0.647 0.570 -0.941 1.00 0.00 H new ATOM 0 HG SER A 50 -0.962 -1.298 -1.222 1.00 0.00 H new ATOM 699 N PRO A 51 -3.292 2.036 -0.986 1.00 0.00 N ATOM 700 CA PRO A 51 -4.752 1.938 -0.900 1.00 0.00 C ATOM 701 C PRO A 51 -5.240 0.494 -0.963 1.00 0.00 C ATOM 702 O PRO A 51 -5.592 -0.006 -2.031 1.00 0.00 O ATOM 703 CB PRO A 51 -5.233 2.719 -2.125 1.00 0.00 C ATOM 704 CG PRO A 51 -4.102 2.643 -3.091 1.00 0.00 C ATOM 705 CD PRO A 51 -2.848 2.626 -2.260 1.00 0.00 C ATOM 0 HA PRO A 51 -5.132 2.326 0.045 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -6.140 2.282 -2.542 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -5.466 3.753 -1.869 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -4.174 1.747 -3.707 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -4.110 3.497 -3.769 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -2.064 2.030 -2.727 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -2.445 3.629 -2.120 1.00 0.00 H new ATOM 713 N TYR A 52 -5.258 -0.170 0.188 1.00 0.00 N ATOM 714 CA TYR A 52 -5.701 -1.557 0.263 1.00 0.00 C ATOM 715 C TYR A 52 -7.211 -1.636 0.465 1.00 0.00 C ATOM 716 O TYR A 52 -7.782 -0.895 1.265 1.00 0.00 O ATOM 717 CB TYR A 52 -4.984 -2.283 1.402 1.00 0.00 C ATOM 718 CG TYR A 52 -5.374 -3.737 1.534 1.00 0.00 C ATOM 719 CD1 TYR A 52 -4.829 -4.702 0.696 1.00 0.00 C ATOM 720 CD2 TYR A 52 -6.287 -4.147 2.498 1.00 0.00 C ATOM 721 CE1 TYR A 52 -5.183 -6.032 0.812 1.00 0.00 C ATOM 722 CE2 TYR A 52 -6.646 -5.476 2.623 1.00 0.00 C ATOM 723 CZ TYR A 52 -6.092 -6.414 1.777 1.00 0.00 C ATOM 724 OH TYR A 52 -6.446 -7.738 1.897 1.00 0.00 O ATOM 0 H TYR A 52 -4.971 0.230 1.081 1.00 0.00 H new ATOM 0 HA TYR A 52 -5.453 -2.043 -0.681 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -3.908 -2.217 1.243 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -5.199 -1.771 2.340 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -4.116 -4.407 -0.060 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -6.724 -3.415 3.161 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -4.751 -6.769 0.151 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -7.356 -5.778 3.379 1.00 0.00 H new ATOM 0 HH TYR A 52 -7.095 -7.839 2.625 1.00 0.00 H new