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 Set 1.1: A 7 ASN : amide:sc= -3.1! C(o=-4!,f=-7.4!) USER MOD Set 1.2: A 26 CYS SG : rot 48:sc= -0.918! USER MOD Set 2.1: A 20 TYR OH : rot -140:sc= 0.343 USER MOD Set 2.2: A 29 GLN : amide:sc= -1.99 K(o=-1.6,f=-12!) USER MOD Single : A 9 TYR OH : rot 13:sc= 0.858 USER MOD Single : A 21 ASN : amide:sc= -1.95! C(o=-2!,f=-1.7!) USER MOD Single : A 22 THR OG1 : rot -150:sc= -1.07 USER MOD Single : A 24 ASN : amide:sc= -0.233 X(o=-0.23,f=-0.51) 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=-0.36) 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+ -146:sc= -0.348 (180deg=-1.45!) USER MOD Single : A 42 ASN : amide:sc= -0.47 X(o=-0.47,f=-0.47) USER MOD Single : A 43 SER OG : rot 61:sc= 0.614 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=-0.083) 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 -6.632 12.091 1.715 1.00 0.00 N ATOM 2 CA GLY A 6 -6.035 11.001 2.538 1.00 0.00 C ATOM 3 C GLY A 6 -6.987 9.803 2.612 1.00 0.00 C ATOM 4 O GLY A 6 -8.101 9.912 3.083 1.00 0.00 O ATOM 0 HA2 GLY A 6 -5.083 10.691 2.106 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -5.825 11.369 3.542 1.00 0.00 H new ATOM 8 N ASN A 7 -6.549 8.654 2.163 1.00 0.00 N ATOM 9 CA ASN A 7 -7.406 7.451 2.218 1.00 0.00 C ATOM 10 C ASN A 7 -6.613 6.304 2.831 1.00 0.00 C ATOM 11 O ASN A 7 -5.404 6.294 2.785 1.00 0.00 O ATOM 12 CB ASN A 7 -7.817 7.042 0.813 1.00 0.00 C ATOM 13 CG ASN A 7 -8.072 8.283 -0.043 1.00 0.00 C ATOM 14 OD1 ASN A 7 -8.336 9.350 0.474 1.00 0.00 O ATOM 15 ND2 ASN A 7 -8.006 8.187 -1.342 1.00 0.00 N ATOM 0 H ASN A 7 -5.624 8.506 1.759 1.00 0.00 H new ATOM 0 HA ASN A 7 -8.291 7.673 2.814 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.035 6.433 0.360 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -8.716 6.428 0.853 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -8.176 9.008 -1.923 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -7.784 7.291 -1.777 1.00 0.00 H new ATOM 22 N PHE A 8 -7.271 5.317 3.366 1.00 0.00 N ATOM 23 CA PHE A 8 -6.517 4.173 3.940 1.00 0.00 C ATOM 24 C PHE A 8 -6.388 3.119 2.850 1.00 0.00 C ATOM 25 O PHE A 8 -7.269 2.971 2.031 1.00 0.00 O ATOM 26 CB PHE A 8 -7.267 3.598 5.145 1.00 0.00 C ATOM 27 CG PHE A 8 -7.261 4.604 6.271 1.00 0.00 C ATOM 28 CD1 PHE A 8 -7.997 5.789 6.155 1.00 0.00 C ATOM 29 CD2 PHE A 8 -6.521 4.349 7.432 1.00 0.00 C ATOM 30 CE1 PHE A 8 -7.994 6.721 7.201 1.00 0.00 C ATOM 31 CE2 PHE A 8 -6.518 5.280 8.478 1.00 0.00 C ATOM 32 CZ PHE A 8 -7.254 6.465 8.363 1.00 0.00 C ATOM 0 H PHE A 8 -8.287 5.253 3.430 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.533 4.494 4.281 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.292 3.355 4.866 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -6.797 2.670 5.470 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -8.567 5.985 5.259 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -5.953 3.435 7.521 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -8.561 7.636 7.112 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -5.948 5.084 9.374 1.00 0.00 H new ATOM 0 HZ PHE A 8 -7.252 7.182 9.170 1.00 0.00 H new ATOM 42 N TYR A 9 -5.304 2.398 2.792 1.00 0.00 N ATOM 43 CA TYR A 9 -5.197 1.392 1.697 1.00 0.00 C ATOM 44 C TYR A 9 -4.470 0.131 2.144 1.00 0.00 C ATOM 45 O TYR A 9 -3.272 0.135 2.314 1.00 0.00 O ATOM 46 CB TYR A 9 -4.433 1.987 0.517 1.00 0.00 C ATOM 47 CG TYR A 9 -5.202 1.754 -0.760 1.00 0.00 C ATOM 48 CD1 TYR A 9 -5.234 0.477 -1.319 1.00 0.00 C ATOM 49 CD2 TYR A 9 -5.852 2.817 -1.405 1.00 0.00 C ATOM 50 CE1 TYR A 9 -5.909 0.259 -2.525 1.00 0.00 C ATOM 51 CE2 TYR A 9 -6.532 2.595 -2.607 1.00 0.00 C ATOM 52 CZ TYR A 9 -6.557 1.318 -3.169 1.00 0.00 C ATOM 53 OH TYR A 9 -7.221 1.100 -4.357 1.00 0.00 O ATOM 0 H TYR A 9 -4.511 2.456 3.431 1.00 0.00 H new ATOM 0 HA TYR A 9 -6.215 1.126 1.411 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.282 3.055 0.671 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.445 1.532 0.445 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.738 -0.343 -0.821 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -5.827 3.807 -0.973 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -5.930 -0.729 -2.960 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -7.038 3.412 -3.100 1.00 0.00 H new ATOM 0 HH TYR A 9 -7.326 0.136 -4.501 1.00 0.00 H new ATOM 63 N ALA A 10 -5.169 -0.968 2.264 1.00 0.00 N ATOM 64 CA ALA A 10 -4.474 -2.226 2.631 1.00 0.00 C ATOM 65 C ALA A 10 -3.817 -2.717 1.353 1.00 0.00 C ATOM 66 O ALA A 10 -4.449 -3.286 0.493 1.00 0.00 O ATOM 67 CB ALA A 10 -5.481 -3.259 3.136 1.00 0.00 C ATOM 0 H ALA A 10 -6.177 -1.044 2.125 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.746 -2.068 3.426 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.958 -4.177 3.402 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.995 -2.867 4.014 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.209 -3.470 2.353 1.00 0.00 H new ATOM 73 N VAL A 11 -2.566 -2.420 1.190 1.00 0.00 N ATOM 74 CA VAL A 11 -1.882 -2.777 -0.081 1.00 0.00 C ATOM 75 C VAL A 11 -0.789 -3.822 0.118 1.00 0.00 C ATOM 76 O VAL A 11 -0.234 -3.969 1.188 1.00 0.00 O ATOM 77 CB VAL A 11 -1.264 -1.498 -0.618 1.00 0.00 C ATOM 78 CG1 VAL A 11 -0.475 -1.797 -1.876 1.00 0.00 C ATOM 79 CG2 VAL A 11 -2.382 -0.507 -0.928 1.00 0.00 C ATOM 0 H VAL A 11 -1.984 -1.945 1.880 1.00 0.00 H new ATOM 0 HA VAL A 11 -2.606 -3.211 -0.771 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.589 -1.072 0.124 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -0.034 -0.876 -2.257 1.00 0.00 H new ATOM 0 HG12 VAL A 11 0.316 -2.511 -1.648 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.139 -2.220 -2.630 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -1.952 0.417 -1.315 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -3.052 -0.936 -1.673 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -2.942 -0.293 -0.017 1.00 0.00 H new ATOM 89 N ARG A 12 -0.466 -4.545 -0.930 1.00 0.00 N ATOM 90 CA ARG A 12 0.602 -5.571 -0.818 1.00 0.00 C ATOM 91 C ARG A 12 1.535 -5.499 -2.034 1.00 0.00 C ATOM 92 O ARG A 12 2.490 -6.244 -2.134 1.00 0.00 O ATOM 93 CB ARG A 12 -0.031 -6.963 -0.728 1.00 0.00 C ATOM 94 CG ARG A 12 1.034 -8.036 -0.973 1.00 0.00 C ATOM 95 CD ARG A 12 0.474 -9.407 -0.589 1.00 0.00 C ATOM 96 NE ARG A 12 1.320 -10.007 0.481 1.00 0.00 N ATOM 97 CZ ARG A 12 1.850 -11.186 0.309 1.00 0.00 C ATOM 98 NH1 ARG A 12 1.136 -12.258 0.518 1.00 0.00 N ATOM 99 NH2 ARG A 12 3.092 -11.293 -0.078 1.00 0.00 N ATOM 0 H ARG A 12 -0.898 -4.464 -1.851 1.00 0.00 H new ATOM 0 HA ARG A 12 1.186 -5.381 0.083 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.483 -7.104 0.254 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.830 -7.057 -1.463 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.333 -8.034 -2.021 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.927 -7.818 -0.386 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.554 -9.307 -0.241 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.454 -10.061 -1.461 1.00 0.00 H new ATOM 0 HE ARG A 12 1.485 -9.495 1.348 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.164 -12.173 0.816 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.550 -13.181 0.384 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.648 -10.454 -0.246 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.507 -12.215 -0.213 1.00 0.00 H new ATOM 195 N GLY A 18 1.201 -3.049 3.451 1.00 0.00 N ATOM 196 CA GLY A 18 0.787 -2.312 4.675 1.00 0.00 C ATOM 197 C GLY A 18 -0.400 -1.417 4.339 1.00 0.00 C ATOM 198 O GLY A 18 -0.741 -1.231 3.188 1.00 0.00 O ATOM 0 HA2 GLY A 18 0.517 -3.014 5.464 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.616 -1.712 5.052 1.00 0.00 H new ATOM 202 N ILE A 19 -1.045 -0.874 5.330 1.00 0.00 N ATOM 203 CA ILE A 19 -2.211 -0.012 5.057 1.00 0.00 C ATOM 204 C ILE A 19 -1.777 1.446 4.932 1.00 0.00 C ATOM 205 O ILE A 19 -1.218 2.018 5.847 1.00 0.00 O ATOM 206 CB ILE A 19 -3.221 -0.149 6.188 1.00 0.00 C ATOM 207 CG1 ILE A 19 -3.589 -1.623 6.349 1.00 0.00 C ATOM 208 CG2 ILE A 19 -4.472 0.663 5.852 1.00 0.00 C ATOM 209 CD1 ILE A 19 -4.727 -1.762 7.357 1.00 0.00 C ATOM 0 H ILE A 19 -0.811 -0.993 6.316 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.668 -0.324 4.118 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.792 0.224 7.118 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -3.889 -2.040 5.388 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -2.721 -2.190 6.686 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -5.197 0.566 6.661 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -4.203 1.712 5.730 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.910 0.290 4.926 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -4.987 -2.815 7.469 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.411 -1.361 8.320 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.597 -1.209 7.002 1.00 0.00 H new ATOM 221 N TYR A 20 -2.043 2.058 3.813 1.00 0.00 N ATOM 222 CA TYR A 20 -1.656 3.485 3.643 1.00 0.00 C ATOM 223 C TYR A 20 -2.719 4.362 4.267 1.00 0.00 C ATOM 224 O TYR A 20 -3.678 3.884 4.841 1.00 0.00 O ATOM 225 CB TYR A 20 -1.576 3.839 2.171 1.00 0.00 C ATOM 226 CG TYR A 20 -0.578 2.932 1.495 1.00 0.00 C ATOM 227 CD1 TYR A 20 0.698 2.777 2.053 1.00 0.00 C ATOM 228 CD2 TYR A 20 -0.917 2.249 0.322 1.00 0.00 C ATOM 229 CE1 TYR A 20 1.634 1.939 1.438 1.00 0.00 C ATOM 230 CE2 TYR A 20 0.022 1.409 -0.293 1.00 0.00 C ATOM 231 CZ TYR A 20 1.297 1.254 0.266 1.00 0.00 C ATOM 232 OH TYR A 20 2.221 0.428 -0.340 1.00 0.00 O ATOM 0 H TYR A 20 -2.510 1.634 3.011 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.686 3.640 4.116 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.556 3.732 1.705 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.278 4.881 2.051 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.959 3.305 2.958 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.900 2.369 -0.109 1.00 0.00 H new ATOM 0 HE1 TYR A 20 2.617 1.821 1.868 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.238 0.881 -1.199 1.00 0.00 H new ATOM 0 HH TYR A 20 2.166 0.534 -1.313 1.00 0.00 H new ATOM 242 N ASN A 21 -2.541 5.642 4.164 1.00 0.00 N ATOM 243 CA ASN A 21 -3.498 6.587 4.751 1.00 0.00 C ATOM 244 C ASN A 21 -3.245 7.948 4.107 1.00 0.00 C ATOM 245 O ASN A 21 -2.866 8.902 4.756 1.00 0.00 O ATOM 246 CB ASN A 21 -3.181 6.613 6.220 1.00 0.00 C ATOM 247 CG ASN A 21 -3.804 7.839 6.891 1.00 0.00 C ATOM 248 OD1 ASN A 21 -5.007 7.920 7.038 1.00 0.00 O ATOM 249 ND2 ASN A 21 -3.031 8.803 7.309 1.00 0.00 N ATOM 0 H ASN A 21 -1.752 6.076 3.685 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.542 6.318 4.593 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.555 5.705 6.693 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.100 6.625 6.363 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.437 9.624 7.759 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.021 8.736 7.186 1.00 0.00 H new ATOM 256 N THR A 22 -3.418 8.026 2.815 1.00 0.00 N ATOM 257 CA THR A 22 -3.156 9.292 2.102 1.00 0.00 C ATOM 258 C THR A 22 -3.872 9.263 0.757 1.00 0.00 C ATOM 259 O THR A 22 -4.173 8.210 0.243 1.00 0.00 O ATOM 260 CB THR A 22 -1.653 9.422 1.859 1.00 0.00 C ATOM 261 OG1 THR A 22 -0.947 8.713 2.866 1.00 0.00 O ATOM 262 CG2 THR A 22 -1.251 10.892 1.890 1.00 0.00 C ATOM 0 H THR A 22 -3.733 7.256 2.225 1.00 0.00 H new ATOM 0 HA THR A 22 -3.513 10.133 2.696 1.00 0.00 H new ATOM 0 HB THR A 22 -1.408 9.005 0.882 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.080 9.143 3.022 1.00 0.00 H new ATOM 0 HG21 THR A 22 -0.179 10.980 1.716 1.00 0.00 H new ATOM 0 HG22 THR A 22 -1.790 11.433 1.112 1.00 0.00 H new ATOM 0 HG23 THR A 22 -1.497 11.316 2.864 1.00 0.00 H new ATOM 270 N TRP A 23 -4.140 10.393 0.174 1.00 0.00 N ATOM 271 CA TRP A 23 -4.795 10.374 -1.156 1.00 0.00 C ATOM 272 C TRP A 23 -3.699 10.056 -2.170 1.00 0.00 C ATOM 273 O TRP A 23 -3.885 9.298 -3.101 1.00 0.00 O ATOM 274 CB TRP A 23 -5.430 11.731 -1.459 1.00 0.00 C ATOM 275 CG TRP A 23 -5.671 11.857 -2.930 1.00 0.00 C ATOM 276 CD1 TRP A 23 -6.824 11.538 -3.564 1.00 0.00 C ATOM 277 CD2 TRP A 23 -4.755 12.322 -3.955 1.00 0.00 C ATOM 278 NE1 TRP A 23 -6.667 11.778 -4.919 1.00 0.00 N ATOM 279 CE2 TRP A 23 -5.407 12.265 -5.208 1.00 0.00 C ATOM 280 CE3 TRP A 23 -3.431 12.786 -3.914 1.00 0.00 C ATOM 281 CZ2 TRP A 23 -4.764 12.653 -6.383 1.00 0.00 C ATOM 282 CZ3 TRP A 23 -2.778 13.178 -5.095 1.00 0.00 C ATOM 283 CH2 TRP A 23 -3.445 13.112 -6.327 1.00 0.00 C ATOM 0 H TRP A 23 -3.937 11.317 0.555 1.00 0.00 H new ATOM 0 HA TRP A 23 -5.593 9.632 -1.193 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -6.370 11.833 -0.917 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -4.776 12.534 -1.118 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -7.718 11.159 -3.091 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -7.392 11.615 -5.617 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -2.911 12.842 -2.969 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -5.281 12.599 -7.329 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -1.758 13.532 -5.054 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -2.940 13.416 -7.232 1.00 0.00 H new ATOM 294 N ASN A 24 -2.541 10.632 -1.966 1.00 0.00 N ATOM 295 CA ASN A 24 -1.399 10.381 -2.874 1.00 0.00 C ATOM 296 C ASN A 24 -0.935 8.940 -2.693 1.00 0.00 C ATOM 297 O ASN A 24 -0.924 8.157 -3.622 1.00 0.00 O ATOM 298 CB ASN A 24 -0.251 11.327 -2.530 1.00 0.00 C ATOM 299 CG ASN A 24 0.761 11.336 -3.677 1.00 0.00 C ATOM 300 OD1 ASN A 24 1.643 10.503 -3.731 1.00 0.00 O ATOM 301 ND2 ASN A 24 0.668 12.250 -4.604 1.00 0.00 N ATOM 0 H ASN A 24 -2.344 11.272 -1.197 1.00 0.00 H new ATOM 0 HA ASN A 24 -1.706 10.549 -3.906 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -0.633 12.333 -2.360 1.00 0.00 H new ATOM 0 HB3 ASN A 24 0.232 11.009 -1.606 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.336 12.265 -5.374 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -0.073 12.949 -4.558 1.00 0.00 H new ATOM 308 N GLU A 25 -0.565 8.577 -1.492 1.00 0.00 N ATOM 309 CA GLU A 25 -0.123 7.182 -1.246 1.00 0.00 C ATOM 310 C GLU A 25 -1.117 6.248 -1.924 1.00 0.00 C ATOM 311 O GLU A 25 -0.763 5.223 -2.464 1.00 0.00 O ATOM 312 CB GLU A 25 -0.120 6.904 0.257 1.00 0.00 C ATOM 313 CG GLU A 25 1.006 7.687 0.935 1.00 0.00 C ATOM 314 CD GLU A 25 2.309 7.498 0.155 1.00 0.00 C ATOM 315 OE1 GLU A 25 2.595 6.373 -0.218 1.00 0.00 O ATOM 316 OE2 GLU A 25 2.998 8.483 -0.055 1.00 0.00 O ATOM 0 H GLU A 25 -0.552 9.189 -0.676 1.00 0.00 H new ATOM 0 HA GLU A 25 0.881 7.028 -1.640 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.080 7.186 0.689 1.00 0.00 H new ATOM 0 HB3 GLU A 25 0.009 5.837 0.437 1.00 0.00 H new ATOM 0 HG2 GLU A 25 0.749 8.745 0.981 1.00 0.00 H new ATOM 0 HG3 GLU A 25 1.133 7.344 1.962 1.00 0.00 H new ATOM 323 N CYS A 26 -2.369 6.607 -1.910 1.00 0.00 N ATOM 324 CA CYS A 26 -3.389 5.750 -2.560 1.00 0.00 C ATOM 325 C CYS A 26 -3.081 5.656 -4.046 1.00 0.00 C ATOM 326 O CYS A 26 -2.377 4.773 -4.497 1.00 0.00 O ATOM 327 CB CYS A 26 -4.770 6.366 -2.330 1.00 0.00 C ATOM 328 SG CYS A 26 -5.976 5.640 -3.472 1.00 0.00 S ATOM 0 H CYS A 26 -2.727 7.458 -1.476 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.376 4.746 -2.136 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -5.085 6.197 -1.300 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.724 7.445 -2.476 1.00 0.00 H new ATOM 0 HG CYS A 26 -5.869 4.345 -3.450 1.00 0.00 H new ATOM 334 N LYS A 27 -3.589 6.570 -4.798 1.00 0.00 N ATOM 335 CA LYS A 27 -3.336 6.584 -6.249 1.00 0.00 C ATOM 336 C LYS A 27 -1.865 6.258 -6.516 1.00 0.00 C ATOM 337 O LYS A 27 -1.542 5.355 -7.258 1.00 0.00 O ATOM 338 CB LYS A 27 -3.651 7.988 -6.711 1.00 0.00 C ATOM 339 CG LYS A 27 -5.054 8.036 -7.322 1.00 0.00 C ATOM 340 CD LYS A 27 -6.102 7.856 -6.221 1.00 0.00 C ATOM 341 CE LYS A 27 -7.454 8.376 -6.713 1.00 0.00 C ATOM 342 NZ LYS A 27 -8.356 7.226 -7.003 1.00 0.00 N ATOM 0 H LYS A 27 -4.184 7.327 -4.461 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.942 5.847 -6.776 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.588 8.679 -5.870 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.914 8.312 -7.446 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.207 8.987 -7.831 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.162 7.252 -8.072 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.182 6.803 -5.949 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.798 8.395 -5.323 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.903 9.022 -5.959 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.318 8.980 -7.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.275 7.581 -7.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.929 6.626 -7.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.495 6.667 -6.137 1.00 0.00 H new ATOM 356 N ASN A 28 -0.969 6.987 -5.908 1.00 0.00 N ATOM 357 CA ASN A 28 0.482 6.719 -6.119 1.00 0.00 C ATOM 358 C ASN A 28 0.741 5.217 -6.017 1.00 0.00 C ATOM 359 O ASN A 28 1.433 4.637 -6.829 1.00 0.00 O ATOM 360 CB ASN A 28 1.293 7.437 -5.040 1.00 0.00 C ATOM 361 CG ASN A 28 2.759 7.011 -5.137 1.00 0.00 C ATOM 362 OD1 ASN A 28 3.302 6.902 -6.220 1.00 0.00 O ATOM 363 ND2 ASN A 28 3.429 6.762 -4.044 1.00 0.00 N ATOM 0 H ASN A 28 -1.180 7.757 -5.274 1.00 0.00 H new ATOM 0 HA ASN A 28 0.777 7.079 -7.105 1.00 0.00 H new ATOM 0 HB2 ASN A 28 1.208 8.517 -5.164 1.00 0.00 H new ATOM 0 HB3 ASN A 28 0.898 7.197 -4.053 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.407 6.476 -4.099 1.00 0.00 H new ATOM 0 HD22 ASN A 28 2.975 6.853 -3.135 1.00 0.00 H new ATOM 370 N GLN A 29 0.196 4.588 -5.015 1.00 0.00 N ATOM 371 CA GLN A 29 0.412 3.128 -4.840 1.00 0.00 C ATOM 372 C GLN A 29 -0.414 2.351 -5.867 1.00 0.00 C ATOM 373 O GLN A 29 -0.059 1.257 -6.257 1.00 0.00 O ATOM 374 CB GLN A 29 -0.011 2.726 -3.428 1.00 0.00 C ATOM 375 CG GLN A 29 0.940 3.366 -2.415 1.00 0.00 C ATOM 376 CD GLN A 29 2.222 2.539 -2.323 1.00 0.00 C ATOM 377 OE1 GLN A 29 2.193 1.334 -2.477 1.00 0.00 O ATOM 378 NE2 GLN A 29 3.356 3.138 -2.081 1.00 0.00 N ATOM 0 H GLN A 29 -0.393 5.026 -4.306 1.00 0.00 H new ATOM 0 HA GLN A 29 1.467 2.896 -4.988 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -1.035 3.048 -3.237 1.00 0.00 H new ATOM 0 HB3 GLN A 29 0.006 1.641 -3.326 1.00 0.00 H new ATOM 0 HG2 GLN A 29 1.175 4.387 -2.716 1.00 0.00 H new ATOM 0 HG3 GLN A 29 0.461 3.424 -1.437 1.00 0.00 H new ATOM 0 HE21 GLN A 29 3.381 4.149 -1.952 1.00 0.00 H new ATOM 0 HE22 GLN A 29 4.217 2.595 -2.021 1.00 0.00 H new ATOM 387 N VAL A 30 -1.514 2.897 -6.309 1.00 0.00 N ATOM 388 CA VAL A 30 -2.345 2.168 -7.306 1.00 0.00 C ATOM 389 C VAL A 30 -3.074 3.159 -8.216 1.00 0.00 C ATOM 390 O VAL A 30 -4.285 3.243 -8.216 1.00 0.00 O ATOM 391 CB VAL A 30 -3.360 1.293 -6.574 1.00 0.00 C ATOM 392 CG1 VAL A 30 -2.626 0.145 -5.880 1.00 0.00 C ATOM 393 CG2 VAL A 30 -4.095 2.128 -5.525 1.00 0.00 C ATOM 0 H VAL A 30 -1.870 3.809 -6.025 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.698 1.542 -7.921 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.079 0.894 -7.289 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -3.346 -0.483 -5.356 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.098 -0.452 -6.624 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.910 0.550 -5.165 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.819 1.502 -5.004 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.377 2.526 -4.808 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.614 2.952 -6.014 1.00 0.00 H new ATOM 403 N ASP A 31 -2.341 3.900 -9.002 1.00 0.00 N ATOM 404 CA ASP A 31 -2.985 4.876 -9.926 1.00 0.00 C ATOM 405 C ASP A 31 -2.701 4.451 -11.363 1.00 0.00 C ATOM 406 O ASP A 31 -3.432 4.768 -12.280 1.00 0.00 O ATOM 407 CB ASP A 31 -2.414 6.272 -9.675 1.00 0.00 C ATOM 408 CG ASP A 31 -2.881 7.220 -10.781 1.00 0.00 C ATOM 409 OD1 ASP A 31 -2.441 7.048 -11.905 1.00 0.00 O ATOM 410 OD2 ASP A 31 -3.673 8.099 -10.483 1.00 0.00 O ATOM 0 H ASP A 31 -1.322 3.871 -9.044 1.00 0.00 H new ATOM 0 HA ASP A 31 -4.061 4.898 -9.755 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.741 6.641 -8.703 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -1.325 6.232 -9.651 1.00 0.00 H new ATOM 415 N GLY A 32 -1.641 3.725 -11.554 1.00 0.00 N ATOM 416 CA GLY A 32 -1.282 3.251 -12.919 1.00 0.00 C ATOM 417 C GLY A 32 -1.028 1.740 -12.879 1.00 0.00 C ATOM 418 O GLY A 32 -0.063 1.251 -13.431 1.00 0.00 O ATOM 0 H GLY A 32 -0.999 3.435 -10.816 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.086 3.478 -13.619 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.393 3.772 -13.275 1.00 0.00 H new ATOM 422 N TYR A 33 -1.882 0.997 -12.224 1.00 0.00 N ATOM 423 CA TYR A 33 -1.681 -0.471 -12.143 1.00 0.00 C ATOM 424 C TYR A 33 -2.864 -1.200 -12.781 1.00 0.00 C ATOM 425 O TYR A 33 -3.949 -1.242 -12.237 1.00 0.00 O ATOM 426 CB TYR A 33 -1.552 -0.890 -10.678 1.00 0.00 C ATOM 427 CG TYR A 33 -0.389 -0.160 -10.055 1.00 0.00 C ATOM 428 CD1 TYR A 33 -0.441 1.228 -9.909 1.00 0.00 C ATOM 429 CD2 TYR A 33 0.743 -0.869 -9.637 1.00 0.00 C ATOM 430 CE1 TYR A 33 0.640 1.914 -9.342 1.00 0.00 C ATOM 431 CE2 TYR A 33 1.825 -0.184 -9.071 1.00 0.00 C ATOM 432 CZ TYR A 33 1.774 1.208 -8.925 1.00 0.00 C ATOM 433 OH TYR A 33 2.841 1.882 -8.368 1.00 0.00 O ATOM 0 H TYR A 33 -2.710 1.349 -11.743 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.770 -0.734 -12.680 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.471 -0.661 -10.139 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.401 -1.967 -10.607 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.315 1.772 -10.234 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.782 -1.942 -9.751 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.599 2.987 -9.227 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.699 -0.729 -8.747 1.00 0.00 H new ATOM 0 HH TYR A 33 3.545 1.242 -8.133 1.00 0.00 H new ATOM 443 N GLY A 34 -2.659 -1.781 -13.931 1.00 0.00 N ATOM 444 CA GLY A 34 -3.765 -2.512 -14.607 1.00 0.00 C ATOM 445 C GLY A 34 -3.998 -3.864 -13.921 1.00 0.00 C ATOM 446 O GLY A 34 -4.043 -4.892 -14.566 1.00 0.00 O ATOM 0 H GLY A 34 -1.771 -1.780 -14.432 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -4.678 -1.917 -14.575 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.521 -2.666 -15.658 1.00 0.00 H new ATOM 450 N GLY A 35 -4.150 -3.877 -12.623 1.00 0.00 N ATOM 451 CA GLY A 35 -4.385 -5.170 -11.918 1.00 0.00 C ATOM 452 C GLY A 35 -3.488 -5.269 -10.680 1.00 0.00 C ATOM 453 O GLY A 35 -2.993 -6.327 -10.349 1.00 0.00 O ATOM 0 H GLY A 35 -4.122 -3.052 -12.023 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.432 -5.247 -11.625 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -4.180 -6.002 -12.592 1.00 0.00 H new ATOM 457 N ALA A 36 -3.273 -4.181 -9.993 1.00 0.00 N ATOM 458 CA ALA A 36 -2.408 -4.231 -8.777 1.00 0.00 C ATOM 459 C ALA A 36 -3.130 -4.967 -7.658 1.00 0.00 C ATOM 460 O ALA A 36 -4.343 -5.023 -7.621 1.00 0.00 O ATOM 461 CB ALA A 36 -2.121 -2.816 -8.283 1.00 0.00 C ATOM 0 H ALA A 36 -3.656 -3.263 -10.218 1.00 0.00 H new ATOM 0 HA ALA A 36 -1.481 -4.742 -9.039 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -1.489 -2.861 -7.396 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.609 -2.255 -9.065 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -3.059 -2.320 -8.035 1.00 0.00 H new ATOM 467 N ILE A 37 -2.399 -5.489 -6.717 1.00 0.00 N ATOM 468 CA ILE A 37 -3.062 -6.168 -5.578 1.00 0.00 C ATOM 469 C ILE A 37 -3.354 -5.109 -4.529 1.00 0.00 C ATOM 470 O ILE A 37 -2.490 -4.331 -4.177 1.00 0.00 O ATOM 471 CB ILE A 37 -2.149 -7.249 -4.973 1.00 0.00 C ATOM 472 CG1 ILE A 37 -3.021 -8.406 -4.494 1.00 0.00 C ATOM 473 CG2 ILE A 37 -1.372 -6.688 -3.773 1.00 0.00 C ATOM 474 CD1 ILE A 37 -4.132 -7.850 -3.597 1.00 0.00 C ATOM 0 H ILE A 37 -1.380 -5.475 -6.688 1.00 0.00 H new ATOM 0 HA ILE A 37 -3.976 -6.656 -5.918 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.439 -7.583 -5.730 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -3.452 -8.932 -5.346 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.419 -9.130 -3.944 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -0.732 -7.466 -3.358 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.758 -5.848 -4.098 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.074 -6.351 -3.010 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -4.762 -8.668 -3.248 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.688 -7.343 -2.740 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -4.737 -7.142 -4.164 1.00 0.00 H new ATOM 486 N TYR A 38 -4.533 -5.068 -4.013 1.00 0.00 N ATOM 487 CA TYR A 38 -4.808 -4.045 -2.986 1.00 0.00 C ATOM 488 C TYR A 38 -6.233 -4.144 -2.438 1.00 0.00 C ATOM 489 O TYR A 38 -7.146 -4.606 -3.093 1.00 0.00 O ATOM 490 CB TYR A 38 -4.606 -2.672 -3.610 1.00 0.00 C ATOM 491 CG TYR A 38 -5.673 -2.423 -4.663 1.00 0.00 C ATOM 492 CD1 TYR A 38 -7.011 -2.221 -4.291 1.00 0.00 C ATOM 493 CD2 TYR A 38 -5.318 -2.400 -6.017 1.00 0.00 C ATOM 494 CE1 TYR A 38 -7.986 -1.997 -5.271 1.00 0.00 C ATOM 495 CE2 TYR A 38 -6.294 -2.176 -6.996 1.00 0.00 C ATOM 496 CZ TYR A 38 -7.629 -1.976 -6.623 1.00 0.00 C ATOM 497 OH TYR A 38 -8.592 -1.757 -7.587 1.00 0.00 O ATOM 0 H TYR A 38 -5.309 -5.686 -4.250 1.00 0.00 H new ATOM 0 HA TYR A 38 -4.125 -4.206 -2.152 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -4.655 -1.902 -2.840 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -3.616 -2.609 -4.061 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -7.289 -2.238 -3.248 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -4.289 -2.555 -6.307 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -9.015 -1.840 -4.982 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -6.017 -2.157 -8.040 1.00 0.00 H new ATOM 0 HH TYR A 38 -8.176 -1.772 -8.474 1.00 0.00 H new ATOM 507 N LYS A 39 -6.411 -3.662 -1.239 1.00 0.00 N ATOM 508 CA LYS A 39 -7.745 -3.648 -0.589 1.00 0.00 C ATOM 509 C LYS A 39 -7.889 -2.282 0.081 1.00 0.00 C ATOM 510 O LYS A 39 -7.673 -2.130 1.269 1.00 0.00 O ATOM 511 CB LYS A 39 -7.824 -4.755 0.467 1.00 0.00 C ATOM 512 CG LYS A 39 -8.551 -5.966 -0.117 1.00 0.00 C ATOM 513 CD LYS A 39 -7.590 -6.762 -1.002 1.00 0.00 C ATOM 514 CE LYS A 39 -8.074 -8.209 -1.108 1.00 0.00 C ATOM 515 NZ LYS A 39 -9.193 -8.286 -2.088 1.00 0.00 N ATOM 0 H LYS A 39 -5.663 -3.267 -0.669 1.00 0.00 H new ATOM 0 HA LYS A 39 -8.539 -3.819 -1.316 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -6.822 -5.039 0.787 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -8.350 -4.393 1.350 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -8.930 -6.598 0.686 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -9.413 -5.640 -0.699 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -7.535 -6.312 -1.993 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -6.584 -6.734 -0.583 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -7.255 -8.856 -1.423 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -8.405 -8.566 -0.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -9.523 -9.269 -2.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -9.976 -7.681 -1.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -8.862 -7.962 -3.019 1.00 0.00 H new ATOM 529 N LYS A 40 -8.199 -1.273 -0.683 1.00 0.00 N ATOM 530 CA LYS A 40 -8.301 0.090 -0.102 1.00 0.00 C ATOM 531 C LYS A 40 -9.288 0.104 1.069 1.00 0.00 C ATOM 532 O LYS A 40 -10.113 -0.775 1.216 1.00 0.00 O ATOM 533 CB LYS A 40 -8.703 1.086 -1.200 1.00 0.00 C ATOM 534 CG LYS A 40 -10.192 1.405 -1.147 1.00 0.00 C ATOM 535 CD LYS A 40 -10.428 2.653 -0.296 1.00 0.00 C ATOM 536 CE LYS A 40 -11.702 3.355 -0.768 1.00 0.00 C ATOM 537 NZ LYS A 40 -11.544 3.769 -2.190 1.00 0.00 N ATOM 0 H LYS A 40 -8.386 -1.335 -1.684 1.00 0.00 H new ATOM 0 HA LYS A 40 -7.331 0.391 0.293 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -8.129 2.005 -1.087 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -8.453 0.672 -2.177 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -10.575 1.564 -2.155 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -10.739 0.560 -0.728 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -10.519 2.378 0.755 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -9.576 3.328 -0.377 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -12.557 2.687 -0.666 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -11.902 4.226 -0.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -12.051 4.663 -2.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -10.535 3.901 -2.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -11.936 3.033 -2.811 1.00 0.00 H new ATOM 551 N PHE A 41 -9.191 1.096 1.913 1.00 0.00 N ATOM 552 CA PHE A 41 -10.096 1.175 3.088 1.00 0.00 C ATOM 553 C PHE A 41 -10.181 2.618 3.596 1.00 0.00 C ATOM 554 O PHE A 41 -9.449 3.498 3.165 1.00 0.00 O ATOM 555 CB PHE A 41 -9.549 0.283 4.189 1.00 0.00 C ATOM 556 CG PHE A 41 -10.384 -0.969 4.255 1.00 0.00 C ATOM 557 CD1 PHE A 41 -11.679 -0.916 4.780 1.00 0.00 C ATOM 558 CD2 PHE A 41 -9.870 -2.182 3.781 1.00 0.00 C ATOM 559 CE1 PHE A 41 -12.460 -2.074 4.835 1.00 0.00 C ATOM 560 CE2 PHE A 41 -10.651 -3.342 3.835 1.00 0.00 C ATOM 561 CZ PHE A 41 -11.948 -3.288 4.362 1.00 0.00 C ATOM 0 H PHE A 41 -8.518 1.858 1.835 1.00 0.00 H new ATOM 0 HA PHE A 41 -11.094 0.846 2.798 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -8.507 0.032 3.990 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -9.574 0.805 5.146 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -12.076 0.020 5.143 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -8.871 -2.222 3.374 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -13.459 -2.032 5.243 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -10.254 -4.278 3.471 1.00 0.00 H new ATOM 0 HZ PHE A 41 -12.552 -4.182 4.403 1.00 0.00 H new ATOM 571 N ASN A 42 -11.072 2.860 4.514 1.00 0.00 N ATOM 572 CA ASN A 42 -11.226 4.222 5.072 1.00 0.00 C ATOM 573 C ASN A 42 -11.160 4.119 6.593 1.00 0.00 C ATOM 574 O ASN A 42 -11.860 4.808 7.308 1.00 0.00 O ATOM 575 CB ASN A 42 -12.585 4.769 4.653 1.00 0.00 C ATOM 576 CG ASN A 42 -12.701 6.237 5.063 1.00 0.00 C ATOM 577 OD1 ASN A 42 -13.561 6.596 5.843 1.00 0.00 O ATOM 578 ND2 ASN A 42 -11.865 7.108 4.568 1.00 0.00 N ATOM 0 H ASN A 42 -11.705 2.162 4.903 1.00 0.00 H new ATOM 0 HA ASN A 42 -10.441 4.885 4.709 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -12.709 4.672 3.574 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -13.381 4.188 5.119 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -11.933 8.090 4.836 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -11.143 6.807 3.913 1.00 0.00 H new ATOM 585 N SER A 43 -10.331 3.243 7.087 1.00 0.00 N ATOM 586 CA SER A 43 -10.221 3.065 8.553 1.00 0.00 C ATOM 587 C SER A 43 -9.240 1.929 8.840 1.00 0.00 C ATOM 588 O SER A 43 -9.594 0.768 8.792 1.00 0.00 O ATOM 589 CB SER A 43 -11.595 2.712 9.115 1.00 0.00 C ATOM 590 OG SER A 43 -12.107 3.824 9.839 1.00 0.00 O ATOM 0 H SER A 43 -9.723 2.641 6.531 1.00 0.00 H new ATOM 0 HA SER A 43 -9.863 3.983 9.019 1.00 0.00 H new ATOM 0 HB2 SER A 43 -12.275 2.447 8.305 1.00 0.00 H new ATOM 0 HB3 SER A 43 -11.521 1.842 9.767 1.00 0.00 H new ATOM 0 HG SER A 43 -12.198 4.592 9.237 1.00 0.00 H new ATOM 596 N TYR A 44 -8.010 2.269 9.123 1.00 0.00 N ATOM 597 CA TYR A 44 -6.963 1.240 9.414 1.00 0.00 C ATOM 598 C TYR A 44 -7.583 0.024 10.112 1.00 0.00 C ATOM 599 O TYR A 44 -7.144 -1.091 9.929 1.00 0.00 O ATOM 600 CB TYR A 44 -5.910 1.859 10.336 1.00 0.00 C ATOM 601 CG TYR A 44 -4.533 1.373 9.951 1.00 0.00 C ATOM 602 CD1 TYR A 44 -4.286 0.003 9.798 1.00 0.00 C ATOM 603 CD2 TYR A 44 -3.499 2.297 9.755 1.00 0.00 C ATOM 604 CE1 TYR A 44 -3.004 -0.441 9.450 1.00 0.00 C ATOM 605 CE2 TYR A 44 -2.218 1.852 9.407 1.00 0.00 C ATOM 606 CZ TYR A 44 -1.970 0.483 9.256 1.00 0.00 C ATOM 607 OH TYR A 44 -0.708 0.044 8.912 1.00 0.00 O ATOM 0 H TYR A 44 -7.679 3.233 9.166 1.00 0.00 H new ATOM 0 HA TYR A 44 -6.511 0.915 8.477 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -5.952 2.946 10.270 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -6.121 1.594 11.372 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -5.083 -0.710 9.948 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -3.690 3.353 9.872 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -2.813 -1.497 9.331 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.421 2.565 9.255 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.109 0.814 8.814 1.00 0.00 H new ATOM 617 N GLU A 45 -8.594 0.234 10.908 1.00 0.00 N ATOM 618 CA GLU A 45 -9.242 -0.905 11.625 1.00 0.00 C ATOM 619 C GLU A 45 -9.906 -1.851 10.624 1.00 0.00 C ATOM 620 O GLU A 45 -9.799 -3.057 10.734 1.00 0.00 O ATOM 621 CB GLU A 45 -10.303 -0.364 12.585 1.00 0.00 C ATOM 622 CG GLU A 45 -9.621 0.383 13.736 1.00 0.00 C ATOM 623 CD GLU A 45 -10.004 -0.259 15.072 1.00 0.00 C ATOM 624 OE1 GLU A 45 -10.777 -1.202 15.057 1.00 0.00 O ATOM 625 OE2 GLU A 45 -9.517 0.205 16.089 1.00 0.00 O ATOM 0 H GLU A 45 -9.003 1.150 11.095 1.00 0.00 H new ATOM 0 HA GLU A 45 -8.480 -1.451 12.182 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -10.981 0.305 12.055 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -10.906 -1.184 12.976 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -8.539 0.358 13.607 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -9.919 1.432 13.728 1.00 0.00 H new ATOM 632 N GLN A 46 -10.588 -1.323 9.644 1.00 0.00 N ATOM 633 CA GLN A 46 -11.243 -2.192 8.653 1.00 0.00 C ATOM 634 C GLN A 46 -10.160 -2.825 7.808 1.00 0.00 C ATOM 635 O GLN A 46 -10.068 -4.031 7.671 1.00 0.00 O ATOM 636 CB GLN A 46 -12.168 -1.344 7.786 1.00 0.00 C ATOM 637 CG GLN A 46 -13.108 -0.539 8.686 1.00 0.00 C ATOM 638 CD GLN A 46 -14.439 -0.312 7.967 1.00 0.00 C ATOM 639 OE1 GLN A 46 -14.463 0.008 6.795 1.00 0.00 O ATOM 640 NE2 GLN A 46 -15.555 -0.467 8.624 1.00 0.00 N ATOM 0 H GLN A 46 -10.714 -0.322 9.495 1.00 0.00 H new ATOM 0 HA GLN A 46 -11.835 -2.969 9.137 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -11.582 -0.672 7.159 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -12.745 -1.983 7.117 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -13.275 -1.071 9.622 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -12.653 0.418 8.940 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -15.535 -0.736 9.608 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -16.448 -0.320 8.154 1.00 0.00 H new ATOM 649 N ALA A 47 -9.322 -2.010 7.262 1.00 0.00 N ATOM 650 CA ALA A 47 -8.213 -2.528 6.445 1.00 0.00 C ATOM 651 C ALA A 47 -7.453 -3.563 7.268 1.00 0.00 C ATOM 652 O ALA A 47 -7.252 -4.681 6.846 1.00 0.00 O ATOM 653 CB ALA A 47 -7.280 -1.378 6.074 1.00 0.00 C ATOM 0 H ALA A 47 -9.359 -0.994 7.348 1.00 0.00 H new ATOM 0 HA ALA A 47 -8.594 -2.985 5.532 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.457 -1.758 5.469 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.833 -0.630 5.506 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -6.883 -0.924 6.982 1.00 0.00 H new ATOM 659 N LYS A 48 -7.033 -3.191 8.447 1.00 0.00 N ATOM 660 CA LYS A 48 -6.283 -4.152 9.315 1.00 0.00 C ATOM 661 C LYS A 48 -7.044 -5.472 9.370 1.00 0.00 C ATOM 662 O LYS A 48 -6.589 -6.483 8.875 1.00 0.00 O ATOM 663 CB LYS A 48 -6.160 -3.602 10.740 1.00 0.00 C ATOM 664 CG LYS A 48 -4.783 -2.958 10.930 1.00 0.00 C ATOM 665 CD LYS A 48 -3.897 -3.877 11.775 1.00 0.00 C ATOM 666 CE LYS A 48 -3.040 -3.033 12.720 1.00 0.00 C ATOM 667 NZ LYS A 48 -1.686 -3.644 12.846 1.00 0.00 N ATOM 0 H LYS A 48 -7.175 -2.264 8.849 1.00 0.00 H new ATOM 0 HA LYS A 48 -5.287 -4.298 8.897 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -6.944 -2.868 10.925 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -6.299 -4.406 11.463 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.318 -2.778 9.961 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -4.888 -1.989 11.418 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -4.515 -4.569 12.348 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -3.259 -4.479 11.129 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.957 -2.015 12.340 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -3.514 -2.970 13.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -1.104 -3.069 13.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.774 -4.608 13.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.234 -3.682 11.910 1.00 0.00 H new ATOM 681 N SER A 49 -8.200 -5.465 9.975 1.00 0.00 N ATOM 682 CA SER A 49 -9.001 -6.711 10.073 1.00 0.00 C ATOM 683 C SER A 49 -8.942 -7.462 8.739 1.00 0.00 C ATOM 684 O SER A 49 -8.887 -8.674 8.701 1.00 0.00 O ATOM 685 CB SER A 49 -10.450 -6.352 10.400 1.00 0.00 C ATOM 686 OG SER A 49 -10.897 -7.150 11.488 1.00 0.00 O ATOM 0 H SER A 49 -8.624 -4.644 10.407 1.00 0.00 H new ATOM 0 HA SER A 49 -8.598 -7.347 10.861 1.00 0.00 H new ATOM 0 HB2 SER A 49 -10.526 -5.295 10.654 1.00 0.00 H new ATOM 0 HB3 SER A 49 -11.083 -6.517 9.528 1.00 0.00 H new ATOM 0 HG SER A 49 -11.826 -6.921 11.702 1.00 0.00 H new ATOM 692 N PHE A 50 -8.946 -6.746 7.647 1.00 0.00 N ATOM 693 CA PHE A 50 -8.885 -7.412 6.316 1.00 0.00 C ATOM 694 C PHE A 50 -7.458 -7.889 6.048 1.00 0.00 C ATOM 695 O PHE A 50 -7.239 -8.888 5.392 1.00 0.00 O ATOM 696 CB PHE A 50 -9.291 -6.413 5.234 1.00 0.00 C ATOM 697 CG PHE A 50 -10.772 -6.539 4.961 1.00 0.00 C ATOM 698 CD1 PHE A 50 -11.678 -6.594 6.027 1.00 0.00 C ATOM 699 CD2 PHE A 50 -11.239 -6.601 3.641 1.00 0.00 C ATOM 700 CE1 PHE A 50 -13.050 -6.712 5.773 1.00 0.00 C ATOM 701 CE2 PHE A 50 -12.610 -6.718 3.388 1.00 0.00 C ATOM 702 CZ PHE A 50 -13.516 -6.774 4.455 1.00 0.00 C ATOM 0 H PHE A 50 -8.989 -5.727 7.620 1.00 0.00 H new ATOM 0 HA PHE A 50 -9.563 -8.265 6.305 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -9.055 -5.398 5.554 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -8.725 -6.599 4.321 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -11.319 -6.545 7.044 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -10.540 -6.558 2.819 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -13.749 -6.755 6.595 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -12.970 -6.765 2.371 1.00 0.00 H new ATOM 0 HZ PHE A 50 -14.574 -6.865 4.260 1.00 0.00 H new ATOM 712 N LEU A 51 -6.487 -7.173 6.540 1.00 0.00 N ATOM 713 CA LEU A 51 -5.086 -7.558 6.312 1.00 0.00 C ATOM 714 C LEU A 51 -4.877 -9.021 6.707 1.00 0.00 C ATOM 715 O LEU A 51 -5.040 -9.917 5.905 1.00 0.00 O ATOM 716 CB LEU A 51 -4.193 -6.656 7.160 1.00 0.00 C ATOM 717 CG LEU A 51 -4.281 -5.200 6.680 1.00 0.00 C ATOM 718 CD1 LEU A 51 -3.044 -4.432 7.148 1.00 0.00 C ATOM 719 CD2 LEU A 51 -4.342 -5.140 5.153 1.00 0.00 C ATOM 0 H LEU A 51 -6.616 -6.328 7.096 1.00 0.00 H new ATOM 0 HA LEU A 51 -4.835 -7.445 5.257 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -4.493 -6.718 8.206 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -3.161 -7.001 7.104 1.00 0.00 H new ATOM 0 HG LEU A 51 -5.185 -4.755 7.096 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -3.107 -3.399 6.807 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -2.993 -4.453 8.237 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -2.149 -4.897 6.734 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.404 -4.100 4.832 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.445 -5.596 4.735 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -5.221 -5.681 4.802 1.00 0.00 H new ATOM 731 N GLY A 52 -4.509 -9.274 7.935 1.00 0.00 N ATOM 732 CA GLY A 52 -4.284 -10.680 8.364 1.00 0.00 C ATOM 733 C GLY A 52 -4.642 -10.852 9.843 1.00 0.00 C ATOM 734 O GLY A 52 -4.232 -11.806 10.476 1.00 0.00 O ATOM 0 H GLY A 52 -4.356 -8.569 8.656 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -4.889 -11.353 7.756 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -3.242 -10.954 8.202 1.00 0.00 H new