USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 342 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 25 TYR OH : rot 60:sc= 0.825 USER MOD Set 1.2: A 35 GLN : amide:sc= -2.1! C(o=-1.3!,f=-4.3!) USER MOD Single : A 1 ALA N :NH3+ -177:sc= 0.351 (180deg=0.294) USER MOD Single : A 8 LYS NZ :NH3+ 164:sc= -0.0136 (180deg=-0.223) USER MOD Single : A 11 THR OG1 : rot -28:sc= 0.424 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -27:sc= 0.438 USER MOD Single : A 24 THR OG1 : rot 4:sc= -1.57! USER MOD Single : A 26 SER OG : rot 58:sc= 1.64 USER MOD Single : A 27 ASN : amide:sc= 0.546 K(o=0.55,f=-9.5!) USER MOD Single : A 30 ASN : amide:sc= -4.67! C(o=-4.7!,f=-14!) USER MOD Single : A 32 SER OG : rot -77:sc= 0.799 USER MOD Single : A 34 GLN : amide:sc= -5.26! C(o=-5.3!,f=-12!) USER MOD Single : A 37 GLN : amide:sc= -4.84! K(o=-4.8!,f=-0.17) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 THR OG1 : rot 180:sc=0.000864 USER MOD Single : A 46 HIS : no HD1:sc= 0.436 K(o=1.4,f=-5.9!) USER MOD Single : A 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -10.616 -8.767 -0.968 1.00 0.00 N ATOM 2 CA ALA A 1 -10.762 -9.346 -2.322 1.00 0.00 C ATOM 3 C ALA A 1 -10.079 -10.708 -2.417 1.00 0.00 C ATOM 4 O ALA A 1 -10.312 -11.454 -3.371 1.00 0.00 O ATOM 5 CB ALA A 1 -10.190 -8.398 -3.366 1.00 0.00 C ATOM 0 H1 ALA A 1 -11.133 -7.866 -0.918 1.00 0.00 H new ATOM 0 H2 ALA A 1 -11.003 -9.428 -0.264 1.00 0.00 H new ATOM 0 H3 ALA A 1 -9.609 -8.600 -0.769 1.00 0.00 H new ATOM 0 HA ALA A 1 -11.826 -9.487 -2.514 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -10.304 -8.837 -4.357 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -10.723 -7.448 -3.326 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -9.132 -8.229 -3.164 1.00 0.00 H new ATOM 13 N GLU A 2 -9.226 -11.013 -1.429 1.00 0.00 N ATOM 14 CA GLU A 2 -8.468 -12.269 -1.370 1.00 0.00 C ATOM 15 C GLU A 2 -7.350 -12.288 -2.410 1.00 0.00 C ATOM 16 O GLU A 2 -6.190 -12.527 -2.072 1.00 0.00 O ATOM 17 CB GLU A 2 -9.381 -13.490 -1.519 1.00 0.00 C ATOM 18 CG GLU A 2 -10.402 -13.618 -0.399 1.00 0.00 C ATOM 19 CD GLU A 2 -9.758 -13.707 0.971 1.00 0.00 C ATOM 20 OE1 GLU A 2 -9.490 -12.650 1.580 1.00 0.00 O ATOM 21 OE2 GLU A 2 -9.526 -14.833 1.450 1.00 0.00 O ATOM 0 H GLU A 2 -9.042 -10.390 -0.643 1.00 0.00 H new ATOM 0 HA GLU A 2 -8.009 -12.324 -0.383 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -9.904 -13.429 -2.473 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -8.769 -14.391 -1.548 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -11.074 -12.760 -0.425 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -11.012 -14.506 -0.568 1.00 0.00 H new ATOM 29 N ASP A 3 -7.685 -12.029 -3.666 1.00 0.00 N ATOM 30 CA ASP A 3 -6.669 -11.895 -4.698 1.00 0.00 C ATOM 31 C ASP A 3 -6.679 -10.499 -5.276 1.00 0.00 C ATOM 32 O ASP A 3 -7.614 -10.102 -5.970 1.00 0.00 O ATOM 33 CB ASP A 3 -6.885 -12.898 -5.829 1.00 0.00 C ATOM 34 CG ASP A 3 -6.172 -14.209 -5.600 1.00 0.00 C ATOM 35 OD1 ASP A 3 -4.941 -14.264 -5.808 1.00 0.00 O ATOM 36 OD2 ASP A 3 -6.841 -15.199 -5.249 1.00 0.00 O ATOM 0 H ASP A 3 -8.644 -11.908 -3.992 1.00 0.00 H new ATOM 0 HA ASP A 3 -5.706 -12.094 -4.228 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -7.953 -13.086 -5.941 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -6.538 -12.461 -6.766 1.00 0.00 H new ATOM 42 N CYS A 4 -5.642 -9.762 -4.955 1.00 0.00 N ATOM 43 CA CYS A 4 -5.375 -8.473 -5.550 1.00 0.00 C ATOM 44 C CYS A 4 -3.890 -8.177 -5.405 1.00 0.00 C ATOM 45 O CYS A 4 -3.330 -8.335 -4.316 1.00 0.00 O ATOM 46 CB CYS A 4 -6.245 -7.402 -4.895 1.00 0.00 C ATOM 47 SG CYS A 4 -6.635 -7.743 -3.149 1.00 0.00 S ATOM 0 H CYS A 4 -4.949 -10.045 -4.262 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.626 -8.477 -6.611 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.736 -6.441 -4.963 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.176 -7.310 -5.455 1.00 0.00 H new ATOM 52 N VAL A 5 -3.235 -7.779 -6.477 1.00 0.00 N ATOM 53 CA VAL A 5 -1.793 -7.606 -6.420 1.00 0.00 C ATOM 54 C VAL A 5 -1.357 -6.243 -6.934 1.00 0.00 C ATOM 55 O VAL A 5 -1.780 -5.790 -7.999 1.00 0.00 O ATOM 56 CB VAL A 5 -1.058 -8.724 -7.186 1.00 0.00 C ATOM 57 CG1 VAL A 5 -1.425 -8.716 -8.660 1.00 0.00 C ATOM 58 CG2 VAL A 5 0.446 -8.606 -6.998 1.00 0.00 C ATOM 0 H VAL A 5 -3.663 -7.573 -7.379 1.00 0.00 H new ATOM 0 HA VAL A 5 -1.518 -7.669 -5.367 1.00 0.00 H new ATOM 0 HB VAL A 5 -1.379 -9.680 -6.772 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.890 -9.516 -9.172 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -2.499 -8.870 -8.768 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -1.150 -7.757 -9.098 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.945 -9.405 -7.547 1.00 0.00 H new ATOM 0 HG22 VAL A 5 0.785 -7.641 -7.374 1.00 0.00 H new ATOM 0 HG23 VAL A 5 0.688 -8.688 -5.938 1.00 0.00 H new ATOM 68 N GLY A 6 -0.538 -5.582 -6.139 1.00 0.00 N ATOM 69 CA GLY A 6 0.058 -4.340 -6.555 1.00 0.00 C ATOM 70 C GLY A 6 -0.464 -3.170 -5.764 1.00 0.00 C ATOM 71 O GLY A 6 -0.241 -3.068 -4.556 1.00 0.00 O ATOM 0 H GLY A 6 -0.274 -5.889 -5.203 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.140 -4.401 -6.440 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.142 -4.179 -7.614 1.00 0.00 H new ATOM 75 N ARG A 7 -1.196 -2.311 -6.436 1.00 0.00 N ATOM 76 CA ARG A 7 -1.661 -1.083 -5.845 1.00 0.00 C ATOM 77 C ARG A 7 -3.150 -0.918 -6.085 1.00 0.00 C ATOM 78 O ARG A 7 -3.608 -0.892 -7.227 1.00 0.00 O ATOM 79 CB ARG A 7 -0.872 0.092 -6.434 1.00 0.00 C ATOM 80 CG ARG A 7 -1.459 1.462 -6.136 1.00 0.00 C ATOM 81 CD ARG A 7 -0.708 2.540 -6.895 1.00 0.00 C ATOM 82 NE ARG A 7 -0.558 2.190 -8.308 1.00 0.00 N ATOM 83 CZ ARG A 7 0.580 2.321 -8.987 1.00 0.00 C ATOM 84 NH1 ARG A 7 1.634 2.893 -8.422 1.00 0.00 N ATOM 85 NH2 ARG A 7 0.654 1.899 -10.242 1.00 0.00 N ATOM 0 H ARG A 7 -1.484 -2.446 -7.405 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.498 -1.108 -4.767 1.00 0.00 H new ATOM 0 HB2 ARG A 7 0.147 0.057 -6.050 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.810 -0.035 -7.515 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.513 1.481 -6.414 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.408 1.661 -5.065 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.240 3.487 -6.807 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.275 2.685 -6.448 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.372 1.824 -8.801 1.00 0.00 H new ATOM 0 HH11 ARG A 7 1.576 3.235 -7.463 1.00 0.00 H new ATOM 0 HH12 ARG A 7 2.503 2.991 -8.946 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.160 1.475 -10.686 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.525 1.999 -10.763 1.00 0.00 H new ATOM 99 N LYS A 8 -3.895 -0.790 -5.005 1.00 0.00 N ATOM 100 CA LYS A 8 -5.320 -0.561 -5.088 1.00 0.00 C ATOM 101 C LYS A 8 -5.548 0.928 -4.939 1.00 0.00 C ATOM 102 O LYS A 8 -5.141 1.525 -3.946 1.00 0.00 O ATOM 103 CB LYS A 8 -6.033 -1.326 -3.974 1.00 0.00 C ATOM 104 CG LYS A 8 -7.534 -1.423 -4.157 1.00 0.00 C ATOM 105 CD LYS A 8 -7.891 -2.215 -5.403 1.00 0.00 C ATOM 106 CE LYS A 8 -9.379 -2.155 -5.702 1.00 0.00 C ATOM 107 NZ LYS A 8 -9.807 -0.787 -6.097 1.00 0.00 N ATOM 0 H LYS A 8 -3.531 -0.842 -4.053 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.717 -0.911 -6.041 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.619 -2.332 -3.915 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.824 -0.839 -3.021 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.979 -1.898 -3.282 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -7.959 -0.422 -4.226 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -7.333 -1.825 -6.254 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.588 -3.254 -5.273 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.618 -2.856 -6.502 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -9.940 -2.472 -4.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -10.743 -0.833 -6.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -9.859 -0.182 -5.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -9.119 -0.388 -6.767 1.00 0.00 H new ATOM 121 N ALA A 9 -6.202 1.528 -5.909 1.00 0.00 N ATOM 122 CA ALA A 9 -6.107 2.963 -6.075 1.00 0.00 C ATOM 123 C ALA A 9 -6.908 3.732 -5.036 1.00 0.00 C ATOM 124 O ALA A 9 -8.128 3.603 -4.925 1.00 0.00 O ATOM 125 CB ALA A 9 -6.534 3.352 -7.478 1.00 0.00 C ATOM 0 H ALA A 9 -6.798 1.053 -6.587 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.063 3.237 -5.923 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.460 4.433 -7.594 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.885 2.863 -8.205 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.565 3.039 -7.644 1.00 0.00 H new ATOM 131 N CYS A 10 -6.164 4.496 -4.256 1.00 0.00 N ATOM 132 CA CYS A 10 -6.695 5.524 -3.388 1.00 0.00 C ATOM 133 C CYS A 10 -5.748 6.707 -3.502 1.00 0.00 C ATOM 134 O CYS A 10 -4.537 6.506 -3.615 1.00 0.00 O ATOM 135 CB CYS A 10 -6.766 4.991 -1.947 1.00 0.00 C ATOM 136 SG CYS A 10 -7.198 6.216 -0.663 1.00 0.00 S ATOM 0 H CYS A 10 -5.148 4.414 -4.210 1.00 0.00 H new ATOM 0 HA CYS A 10 -7.705 5.822 -3.668 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -7.499 4.185 -1.914 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.800 4.554 -1.694 1.00 0.00 H new ATOM 141 N THR A 11 -6.262 7.923 -3.457 1.00 0.00 N ATOM 142 CA THR A 11 -5.434 9.095 -3.684 1.00 0.00 C ATOM 143 C THR A 11 -6.125 10.351 -3.160 1.00 0.00 C ATOM 144 O THR A 11 -6.624 11.174 -3.925 1.00 0.00 O ATOM 145 CB THR A 11 -5.099 9.278 -5.190 1.00 0.00 C ATOM 146 OG1 THR A 11 -4.606 8.051 -5.751 1.00 0.00 O ATOM 147 CG2 THR A 11 -4.049 10.354 -5.376 1.00 0.00 C ATOM 0 H THR A 11 -7.243 8.125 -3.266 1.00 0.00 H new ATOM 0 HA THR A 11 -4.502 8.940 -3.141 1.00 0.00 H new ATOM 0 HB THR A 11 -6.017 9.571 -5.700 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.174 7.521 -5.049 1.00 0.00 H new ATOM 0 HG21 THR A 11 -3.828 10.467 -6.437 1.00 0.00 H new ATOM 0 HG22 THR A 11 -4.422 11.299 -4.980 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.140 10.071 -4.844 1.00 0.00 H new ATOM 155 N ARG A 12 -6.183 10.471 -1.846 1.00 0.00 N ATOM 156 CA ARG A 12 -6.746 11.654 -1.216 1.00 0.00 C ATOM 157 C ARG A 12 -5.664 12.395 -0.441 1.00 0.00 C ATOM 158 O ARG A 12 -5.931 13.371 0.260 1.00 0.00 O ATOM 159 CB ARG A 12 -7.928 11.260 -0.316 1.00 0.00 C ATOM 160 CG ARG A 12 -7.623 10.178 0.717 1.00 0.00 C ATOM 161 CD ARG A 12 -6.923 10.728 1.950 1.00 0.00 C ATOM 162 NE ARG A 12 -6.767 9.710 2.986 1.00 0.00 N ATOM 163 CZ ARG A 12 -6.303 9.958 4.211 1.00 0.00 C ATOM 164 NH1 ARG A 12 -5.920 11.184 4.546 1.00 0.00 N ATOM 165 NH2 ARG A 12 -6.234 8.978 5.101 1.00 0.00 N ATOM 0 H ARG A 12 -5.847 9.763 -1.193 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.127 12.330 -1.982 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -8.280 12.150 0.206 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -8.747 10.917 -0.948 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -8.553 9.695 1.017 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.998 9.411 0.260 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.943 11.114 1.669 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.494 11.567 2.348 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.029 8.751 2.758 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.980 11.941 3.865 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.566 11.369 5.484 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.535 8.037 4.848 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.879 9.165 6.039 1.00 0.00 H new ATOM 179 N GLU A 13 -4.438 11.923 -0.605 1.00 0.00 N ATOM 180 CA GLU A 13 -3.291 12.412 0.145 1.00 0.00 C ATOM 181 C GLU A 13 -2.071 11.616 -0.299 1.00 0.00 C ATOM 182 O GLU A 13 -2.211 10.450 -0.677 1.00 0.00 O ATOM 183 CB GLU A 13 -3.539 12.224 1.646 1.00 0.00 C ATOM 184 CG GLU A 13 -2.540 12.922 2.548 1.00 0.00 C ATOM 185 CD GLU A 13 -2.934 12.818 4.005 1.00 0.00 C ATOM 186 OE1 GLU A 13 -2.565 11.821 4.652 1.00 0.00 O ATOM 187 OE2 GLU A 13 -3.641 13.722 4.502 1.00 0.00 O ATOM 0 H GLU A 13 -4.209 11.183 -1.268 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.130 13.474 -0.041 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -4.538 12.589 1.883 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -3.527 11.158 1.871 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.553 12.483 2.406 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.466 13.972 2.265 1.00 0.00 H new ATOM 195 N TRP A 14 -0.893 12.221 -0.291 1.00 0.00 N ATOM 196 CA TRP A 14 0.295 11.518 -0.748 1.00 0.00 C ATOM 197 C TRP A 14 1.335 11.380 0.362 1.00 0.00 C ATOM 198 O TRP A 14 2.129 12.288 0.615 1.00 0.00 O ATOM 199 CB TRP A 14 0.904 12.239 -1.959 1.00 0.00 C ATOM 200 CG TRP A 14 2.080 11.524 -2.564 1.00 0.00 C ATOM 201 CD1 TRP A 14 3.400 11.731 -2.285 1.00 0.00 C ATOM 202 CD2 TRP A 14 2.040 10.487 -3.556 1.00 0.00 C ATOM 203 NE1 TRP A 14 4.181 10.889 -3.039 1.00 0.00 N ATOM 204 CE2 TRP A 14 3.371 10.114 -3.824 1.00 0.00 C ATOM 205 CE3 TRP A 14 1.011 9.835 -4.241 1.00 0.00 C ATOM 206 CZ2 TRP A 14 3.698 9.124 -4.747 1.00 0.00 C ATOM 207 CZ3 TRP A 14 1.337 8.852 -5.155 1.00 0.00 C ATOM 208 CH2 TRP A 14 2.671 8.505 -5.400 1.00 0.00 C ATOM 0 H TRP A 14 -0.735 13.179 0.021 1.00 0.00 H new ATOM 0 HA TRP A 14 -0.009 10.513 -1.042 1.00 0.00 H new ATOM 0 HB2 TRP A 14 0.135 12.362 -2.721 1.00 0.00 H new ATOM 0 HB3 TRP A 14 1.215 13.239 -1.656 1.00 0.00 H new ATOM 0 HD1 TRP A 14 3.776 12.452 -1.574 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.200 10.848 -3.017 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.021 10.095 -4.059 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 4.726 8.856 -4.939 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.549 8.342 -5.690 1.00 0.00 H new ATOM 0 HH2 TRP A 14 2.892 7.732 -6.121 1.00 0.00 H new ATOM 219 N TYR A 15 1.301 10.240 1.032 1.00 0.00 N ATOM 220 CA TYR A 15 2.387 9.814 1.884 1.00 0.00 C ATOM 221 C TYR A 15 2.860 8.499 1.326 1.00 0.00 C ATOM 222 O TYR A 15 2.251 7.463 1.582 1.00 0.00 O ATOM 223 CB TYR A 15 1.936 9.640 3.337 1.00 0.00 C ATOM 224 CG TYR A 15 1.797 10.935 4.107 1.00 0.00 C ATOM 225 CD1 TYR A 15 0.660 11.722 3.993 1.00 0.00 C ATOM 226 CD2 TYR A 15 2.805 11.360 4.963 1.00 0.00 C ATOM 227 CE1 TYR A 15 0.533 12.900 4.706 1.00 0.00 C ATOM 228 CE2 TYR A 15 2.686 12.533 5.679 1.00 0.00 C ATOM 229 CZ TYR A 15 1.548 13.298 5.548 1.00 0.00 C ATOM 230 OH TYR A 15 1.427 14.465 6.263 1.00 0.00 O ATOM 0 H TYR A 15 0.518 9.587 0.997 1.00 0.00 H new ATOM 0 HA TYR A 15 3.179 10.563 1.897 1.00 0.00 H new ATOM 0 HB2 TYR A 15 0.978 9.120 3.348 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.652 9.000 3.853 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.139 11.409 3.337 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.698 10.762 5.070 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -0.356 13.504 4.603 1.00 0.00 H new ATOM 0 HE2 TYR A 15 3.480 12.850 6.338 1.00 0.00 H new ATOM 0 HH TYR A 15 2.230 14.599 6.809 1.00 0.00 H new ATOM 240 N PRO A 16 3.936 8.500 0.566 1.00 0.00 N ATOM 241 CA PRO A 16 4.338 7.318 -0.151 1.00 0.00 C ATOM 242 C PRO A 16 5.128 6.349 0.715 1.00 0.00 C ATOM 243 O PRO A 16 6.004 6.751 1.486 1.00 0.00 O ATOM 244 CB PRO A 16 5.179 7.894 -1.271 1.00 0.00 C ATOM 245 CG PRO A 16 5.828 9.095 -0.676 1.00 0.00 C ATOM 246 CD PRO A 16 4.847 9.636 0.335 1.00 0.00 C ATOM 0 HA PRO A 16 3.495 6.720 -0.498 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.920 7.175 -1.620 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.565 8.161 -2.131 1.00 0.00 H new ATOM 0 HG2 PRO A 16 6.774 8.833 -0.201 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.050 9.839 -1.441 1.00 0.00 H new ATOM 0 HD2 PRO A 16 5.346 9.945 1.254 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.315 10.507 -0.047 1.00 0.00 H new ATOM 254 N VAL A 17 4.822 5.074 0.579 1.00 0.00 N ATOM 255 CA VAL A 17 5.533 4.031 1.298 1.00 0.00 C ATOM 256 C VAL A 17 5.706 2.822 0.400 1.00 0.00 C ATOM 257 O VAL A 17 5.217 2.800 -0.727 1.00 0.00 O ATOM 258 CB VAL A 17 4.812 3.595 2.597 1.00 0.00 C ATOM 259 CG1 VAL A 17 4.709 4.746 3.586 1.00 0.00 C ATOM 260 CG2 VAL A 17 3.438 3.016 2.294 1.00 0.00 C ATOM 0 H VAL A 17 4.078 4.731 -0.029 1.00 0.00 H new ATOM 0 HA VAL A 17 6.500 4.446 1.583 1.00 0.00 H new ATOM 0 HB VAL A 17 5.413 2.812 3.059 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.198 4.407 4.487 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.709 5.094 3.845 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.146 5.564 3.136 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.955 2.718 3.225 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.828 3.768 1.793 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.545 2.146 1.646 1.00 0.00 H new ATOM 270 N CYS A 18 6.409 1.826 0.894 1.00 0.00 N ATOM 271 CA CYS A 18 6.622 0.609 0.148 1.00 0.00 C ATOM 272 C CYS A 18 6.221 -0.584 0.994 1.00 0.00 C ATOM 273 O CYS A 18 6.704 -0.748 2.109 1.00 0.00 O ATOM 274 CB CYS A 18 8.086 0.506 -0.266 1.00 0.00 C ATOM 275 SG CYS A 18 8.493 -0.970 -1.253 1.00 0.00 S ATOM 0 H CYS A 18 6.845 1.838 1.816 1.00 0.00 H new ATOM 0 HA CYS A 18 6.008 0.621 -0.752 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.351 1.395 -0.839 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.705 0.509 0.631 1.00 0.00 H new ATOM 280 N GLY A 19 5.318 -1.389 0.471 1.00 0.00 N ATOM 281 CA GLY A 19 4.903 -2.585 1.165 1.00 0.00 C ATOM 282 C GLY A 19 5.932 -3.677 1.010 1.00 0.00 C ATOM 283 O GLY A 19 6.610 -3.728 -0.018 1.00 0.00 O ATOM 0 H GLY A 19 4.861 -1.235 -0.428 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.756 -2.365 2.222 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.944 -2.924 0.773 1.00 0.00 H new ATOM 287 N SER A 20 6.018 -4.548 2.012 1.00 0.00 N ATOM 288 CA SER A 20 7.073 -5.559 2.118 1.00 0.00 C ATOM 289 C SER A 20 7.130 -6.501 0.915 1.00 0.00 C ATOM 290 O SER A 20 8.085 -7.260 0.773 1.00 0.00 O ATOM 291 CB SER A 20 6.890 -6.372 3.402 1.00 0.00 C ATOM 292 OG SER A 20 7.963 -7.273 3.600 1.00 0.00 O ATOM 0 H SER A 20 5.351 -4.574 2.783 1.00 0.00 H new ATOM 0 HA SER A 20 8.020 -5.020 2.142 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.818 -5.697 4.255 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.952 -6.926 3.353 1.00 0.00 H new ATOM 0 HG SER A 20 8.348 -7.518 2.733 1.00 0.00 H new ATOM 298 N ASP A 21 6.109 -6.474 0.066 1.00 0.00 N ATOM 299 CA ASP A 21 6.137 -7.241 -1.177 1.00 0.00 C ATOM 300 C ASP A 21 7.063 -6.553 -2.185 1.00 0.00 C ATOM 301 O ASP A 21 7.442 -7.122 -3.208 1.00 0.00 O ATOM 302 CB ASP A 21 4.719 -7.357 -1.749 1.00 0.00 C ATOM 303 CG ASP A 21 4.645 -8.243 -2.978 1.00 0.00 C ATOM 304 OD1 ASP A 21 4.404 -9.456 -2.824 1.00 0.00 O ATOM 305 OD2 ASP A 21 4.820 -7.733 -4.104 1.00 0.00 O ATOM 0 H ASP A 21 5.256 -5.934 0.213 1.00 0.00 H new ATOM 0 HA ASP A 21 6.516 -8.243 -0.976 1.00 0.00 H new ATOM 0 HB2 ASP A 21 4.055 -7.754 -0.981 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.353 -6.362 -2.003 1.00 0.00 H new ATOM 311 N GLY A 22 7.468 -5.342 -1.835 1.00 0.00 N ATOM 312 CA GLY A 22 8.281 -4.525 -2.705 1.00 0.00 C ATOM 313 C GLY A 22 7.430 -3.625 -3.569 1.00 0.00 C ATOM 314 O GLY A 22 7.879 -3.146 -4.611 1.00 0.00 O ATOM 0 H GLY A 22 7.240 -4.904 -0.942 1.00 0.00 H new ATOM 0 HA2 GLY A 22 8.962 -3.920 -2.107 1.00 0.00 H new ATOM 0 HA3 GLY A 22 8.896 -5.165 -3.338 1.00 0.00 H new ATOM 318 N VAL A 23 6.197 -3.385 -3.136 1.00 0.00 N ATOM 319 CA VAL A 23 5.264 -2.596 -3.929 1.00 0.00 C ATOM 320 C VAL A 23 5.065 -1.216 -3.315 1.00 0.00 C ATOM 321 O VAL A 23 4.987 -1.081 -2.098 1.00 0.00 O ATOM 322 CB VAL A 23 3.912 -3.325 -4.081 1.00 0.00 C ATOM 323 CG1 VAL A 23 3.311 -3.656 -2.726 1.00 0.00 C ATOM 324 CG2 VAL A 23 2.944 -2.508 -4.922 1.00 0.00 C ATOM 0 H VAL A 23 5.824 -3.722 -2.249 1.00 0.00 H new ATOM 0 HA VAL A 23 5.693 -2.469 -4.923 1.00 0.00 H new ATOM 0 HB VAL A 23 4.098 -4.265 -4.600 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.359 -4.169 -2.866 1.00 0.00 H new ATOM 0 HG12 VAL A 23 3.993 -4.301 -2.173 1.00 0.00 H new ATOM 0 HG13 VAL A 23 3.148 -2.735 -2.166 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.999 -3.044 -5.014 1.00 0.00 H new ATOM 0 HG22 VAL A 23 2.769 -1.545 -4.443 1.00 0.00 H new ATOM 0 HG23 VAL A 23 3.368 -2.349 -5.913 1.00 0.00 H new ATOM 334 N THR A 24 4.981 -0.187 -4.148 1.00 0.00 N ATOM 335 CA THR A 24 4.860 1.164 -3.638 1.00 0.00 C ATOM 336 C THR A 24 3.404 1.529 -3.403 1.00 0.00 C ATOM 337 O THR A 24 2.533 1.277 -4.237 1.00 0.00 O ATOM 338 CB THR A 24 5.527 2.218 -4.552 1.00 0.00 C ATOM 339 OG1 THR A 24 5.871 3.372 -3.776 1.00 0.00 O ATOM 340 CG2 THR A 24 4.630 2.657 -5.697 1.00 0.00 C ATOM 0 H THR A 24 4.994 -0.264 -5.165 1.00 0.00 H new ATOM 0 HA THR A 24 5.394 1.177 -2.688 1.00 0.00 H new ATOM 0 HB THR A 24 6.413 1.750 -4.982 1.00 0.00 H new ATOM 0 HG1 THR A 24 5.655 3.209 -2.834 1.00 0.00 H new ATOM 0 HG21 THR A 24 5.151 3.397 -6.304 1.00 0.00 H new ATOM 0 HG22 THR A 24 4.378 1.794 -6.313 1.00 0.00 H new ATOM 0 HG23 THR A 24 3.716 3.095 -5.296 1.00 0.00 H new ATOM 348 N TYR A 25 3.148 2.063 -2.232 1.00 0.00 N ATOM 349 CA TYR A 25 1.836 2.513 -1.880 1.00 0.00 C ATOM 350 C TYR A 25 1.766 4.030 -1.895 1.00 0.00 C ATOM 351 O TYR A 25 2.639 4.714 -1.356 1.00 0.00 O ATOM 352 CB TYR A 25 1.468 1.950 -0.520 1.00 0.00 C ATOM 353 CG TYR A 25 1.229 0.462 -0.573 1.00 0.00 C ATOM 354 CD1 TYR A 25 0.079 -0.049 -1.157 1.00 0.00 C ATOM 355 CD2 TYR A 25 2.160 -0.432 -0.069 1.00 0.00 C ATOM 356 CE1 TYR A 25 -0.137 -1.407 -1.240 1.00 0.00 C ATOM 357 CE2 TYR A 25 1.945 -1.792 -0.142 1.00 0.00 C ATOM 358 CZ TYR A 25 0.798 -2.273 -0.732 1.00 0.00 C ATOM 359 OH TYR A 25 0.588 -3.627 -0.817 1.00 0.00 O ATOM 0 H TYR A 25 3.848 2.195 -1.502 1.00 0.00 H new ATOM 0 HA TYR A 25 1.115 2.154 -2.615 1.00 0.00 H new ATOM 0 HB2 TYR A 25 2.267 2.164 0.190 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.572 2.449 -0.151 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.661 0.630 -1.554 1.00 0.00 H new ATOM 0 HD2 TYR A 25 3.065 -0.059 0.387 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.036 -1.787 -1.702 1.00 0.00 H new ATOM 0 HE2 TYR A 25 2.674 -2.478 0.263 1.00 0.00 H new ATOM 0 HH TYR A 25 0.507 -3.887 -1.758 1.00 0.00 H new ATOM 369 N SER A 26 0.721 4.526 -2.542 1.00 0.00 N ATOM 370 CA SER A 26 0.505 5.952 -2.744 1.00 0.00 C ATOM 371 C SER A 26 0.316 6.693 -1.426 1.00 0.00 C ATOM 372 O SER A 26 0.609 7.889 -1.336 1.00 0.00 O ATOM 373 CB SER A 26 -0.721 6.154 -3.646 1.00 0.00 C ATOM 374 OG SER A 26 -1.112 7.515 -3.710 1.00 0.00 O ATOM 0 H SER A 26 -0.010 3.942 -2.947 1.00 0.00 H new ATOM 0 HA SER A 26 1.393 6.366 -3.221 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.496 5.793 -4.650 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.551 5.555 -3.270 1.00 0.00 H new ATOM 0 HG SER A 26 -0.366 8.054 -4.046 1.00 0.00 H new ATOM 380 N ASN A 27 -0.167 5.986 -0.415 1.00 0.00 N ATOM 381 CA ASN A 27 -0.489 6.598 0.866 1.00 0.00 C ATOM 382 C ASN A 27 -0.935 5.530 1.862 1.00 0.00 C ATOM 383 O ASN A 27 -1.104 4.370 1.475 1.00 0.00 O ATOM 384 CB ASN A 27 -1.576 7.678 0.687 1.00 0.00 C ATOM 385 CG ASN A 27 -2.828 7.170 -0.012 1.00 0.00 C ATOM 386 OD1 ASN A 27 -3.268 6.048 0.201 1.00 0.00 O ATOM 387 ND2 ASN A 27 -3.402 7.996 -0.869 1.00 0.00 N ATOM 0 H ASN A 27 -0.345 4.983 -0.458 1.00 0.00 H new ATOM 0 HA ASN A 27 0.404 7.081 1.262 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -1.850 8.071 1.666 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.161 8.508 0.115 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.238 7.705 -1.376 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.009 8.925 -1.023 1.00 0.00 H new ATOM 394 N PRO A 28 -1.101 5.882 3.154 1.00 0.00 N ATOM 395 CA PRO A 28 -1.584 4.939 4.169 1.00 0.00 C ATOM 396 C PRO A 28 -2.861 4.226 3.734 1.00 0.00 C ATOM 397 O PRO A 28 -2.977 3.014 3.881 1.00 0.00 O ATOM 398 CB PRO A 28 -1.853 5.829 5.385 1.00 0.00 C ATOM 399 CG PRO A 28 -0.924 6.980 5.220 1.00 0.00 C ATOM 400 CD PRO A 28 -0.794 7.205 3.738 1.00 0.00 C ATOM 0 HA PRO A 28 -0.865 4.143 4.361 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -2.892 6.159 5.413 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -1.662 5.296 6.316 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -1.314 7.869 5.716 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.046 6.765 5.668 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -1.488 7.969 3.387 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.209 7.538 3.470 1.00 0.00 H new ATOM 408 N CYS A 29 -3.789 4.992 3.165 1.00 0.00 N ATOM 409 CA CYS A 29 -5.065 4.468 2.673 1.00 0.00 C ATOM 410 C CYS A 29 -4.848 3.320 1.687 1.00 0.00 C ATOM 411 O CYS A 29 -5.526 2.294 1.745 1.00 0.00 O ATOM 412 CB CYS A 29 -5.835 5.609 1.998 1.00 0.00 C ATOM 413 SG CYS A 29 -7.305 5.103 1.042 1.00 0.00 S ATOM 0 H CYS A 29 -3.679 5.997 3.031 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.638 4.074 3.513 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -6.148 6.317 2.765 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -5.155 6.140 1.332 1.00 0.00 H new ATOM 418 N ASN A 30 -3.892 3.503 0.794 1.00 0.00 N ATOM 419 CA ASN A 30 -3.566 2.509 -0.217 1.00 0.00 C ATOM 420 C ASN A 30 -2.991 1.244 0.423 1.00 0.00 C ATOM 421 O ASN A 30 -3.406 0.140 0.092 1.00 0.00 O ATOM 422 CB ASN A 30 -2.579 3.126 -1.222 1.00 0.00 C ATOM 423 CG ASN A 30 -2.105 2.177 -2.312 1.00 0.00 C ATOM 424 OD1 ASN A 30 -1.040 2.379 -2.889 1.00 0.00 O ATOM 425 ND2 ASN A 30 -2.868 1.142 -2.600 1.00 0.00 N ATOM 0 H ASN A 30 -3.318 4.345 0.748 1.00 0.00 H new ATOM 0 HA ASN A 30 -4.474 2.214 -0.743 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -3.051 3.989 -1.691 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.710 3.495 -0.677 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.579 0.480 -3.321 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.747 1.002 -2.102 1.00 0.00 H new ATOM 432 N PHE A 31 -2.058 1.411 1.352 1.00 0.00 N ATOM 433 CA PHE A 31 -1.447 0.282 2.049 1.00 0.00 C ATOM 434 C PHE A 31 -2.461 -0.444 2.932 1.00 0.00 C ATOM 435 O PHE A 31 -2.554 -1.670 2.891 1.00 0.00 O ATOM 436 CB PHE A 31 -0.255 0.757 2.894 1.00 0.00 C ATOM 437 CG PHE A 31 0.366 -0.315 3.759 1.00 0.00 C ATOM 438 CD1 PHE A 31 1.291 -1.211 3.239 1.00 0.00 C ATOM 439 CD2 PHE A 31 0.023 -0.423 5.098 1.00 0.00 C ATOM 440 CE1 PHE A 31 1.858 -2.185 4.039 1.00 0.00 C ATOM 441 CE2 PHE A 31 0.588 -1.395 5.900 1.00 0.00 C ATOM 442 CZ PHE A 31 1.505 -2.279 5.369 1.00 0.00 C ATOM 0 H PHE A 31 -1.705 2.323 1.643 1.00 0.00 H new ATOM 0 HA PHE A 31 -1.093 -0.421 1.295 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.510 1.157 2.228 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.582 1.577 3.533 1.00 0.00 H new ATOM 0 HD1 PHE A 31 1.570 -1.146 2.198 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -0.697 0.263 5.520 1.00 0.00 H new ATOM 0 HE1 PHE A 31 2.578 -2.873 3.622 1.00 0.00 H new ATOM 0 HE2 PHE A 31 0.312 -1.463 6.942 1.00 0.00 H new ATOM 0 HZ PHE A 31 1.945 -3.043 5.993 1.00 0.00 H new ATOM 452 N SER A 32 -3.226 0.314 3.714 1.00 0.00 N ATOM 453 CA SER A 32 -4.158 -0.272 4.669 1.00 0.00 C ATOM 454 C SER A 32 -5.235 -1.076 3.957 1.00 0.00 C ATOM 455 O SER A 32 -5.474 -2.238 4.294 1.00 0.00 O ATOM 456 CB SER A 32 -4.794 0.819 5.538 1.00 0.00 C ATOM 457 OG SER A 32 -5.393 1.828 4.742 1.00 0.00 O ATOM 0 H SER A 32 -3.218 1.334 3.704 1.00 0.00 H new ATOM 0 HA SER A 32 -3.598 -0.950 5.313 1.00 0.00 H new ATOM 0 HB2 SER A 32 -5.545 0.375 6.191 1.00 0.00 H new ATOM 0 HB3 SER A 32 -4.034 1.263 6.181 1.00 0.00 H new ATOM 0 HG SER A 32 -4.697 2.418 4.384 1.00 0.00 H new ATOM 463 N ALA A 33 -5.854 -0.462 2.956 1.00 0.00 N ATOM 464 CA ALA A 33 -6.922 -1.108 2.210 1.00 0.00 C ATOM 465 C ALA A 33 -6.394 -2.297 1.425 1.00 0.00 C ATOM 466 O ALA A 33 -6.989 -3.372 1.427 1.00 0.00 O ATOM 467 CB ALA A 33 -7.587 -0.109 1.275 1.00 0.00 C ATOM 0 H ALA A 33 -5.633 0.483 2.643 1.00 0.00 H new ATOM 0 HA ALA A 33 -7.663 -1.474 2.921 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -8.385 -0.604 0.722 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -8.005 0.712 1.857 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -6.848 0.282 0.575 1.00 0.00 H new ATOM 473 N GLN A 34 -5.252 -2.112 0.780 1.00 0.00 N ATOM 474 CA GLN A 34 -4.679 -3.159 -0.045 1.00 0.00 C ATOM 475 C GLN A 34 -4.298 -4.365 0.800 1.00 0.00 C ATOM 476 O GLN A 34 -4.545 -5.502 0.423 1.00 0.00 O ATOM 477 CB GLN A 34 -3.453 -2.639 -0.801 1.00 0.00 C ATOM 478 CG GLN A 34 -2.808 -3.677 -1.700 1.00 0.00 C ATOM 479 CD GLN A 34 -3.666 -4.025 -2.905 1.00 0.00 C ATOM 480 OE1 GLN A 34 -4.879 -3.844 -2.895 1.00 0.00 O ATOM 481 NE2 GLN A 34 -3.053 -4.591 -3.929 1.00 0.00 N ATOM 0 H GLN A 34 -4.708 -1.250 0.813 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.433 -3.467 -0.769 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -3.746 -1.780 -1.404 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -2.715 -2.286 -0.081 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.842 -3.305 -2.042 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -2.615 -4.582 -1.123 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.042 -4.727 -3.906 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -3.590 -4.892 -4.742 1.00 0.00 H new ATOM 490 N GLN A 35 -3.734 -4.118 1.965 1.00 0.00 N ATOM 491 CA GLN A 35 -3.273 -5.206 2.808 1.00 0.00 C ATOM 492 C GLN A 35 -4.430 -5.955 3.450 1.00 0.00 C ATOM 493 O GLN A 35 -4.384 -7.175 3.568 1.00 0.00 O ATOM 494 CB GLN A 35 -2.289 -4.698 3.853 1.00 0.00 C ATOM 495 CG GLN A 35 -0.866 -5.132 3.559 1.00 0.00 C ATOM 496 CD GLN A 35 -0.466 -4.911 2.126 1.00 0.00 C ATOM 497 OE1 GLN A 35 -0.782 -5.708 1.243 1.00 0.00 O ATOM 498 NE2 GLN A 35 0.315 -3.890 1.904 1.00 0.00 N ATOM 0 H GLN A 35 -3.584 -3.185 2.348 1.00 0.00 H new ATOM 0 HA GLN A 35 -2.751 -5.919 2.170 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -2.334 -3.610 3.893 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -2.583 -5.066 4.836 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.184 -4.584 4.209 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -0.757 -6.189 3.801 1.00 0.00 H new ATOM 0 HE21 GLN A 35 0.552 -3.254 2.665 1.00 0.00 H new ATOM 0 HE22 GLN A 35 0.689 -3.728 0.969 1.00 0.00 H new ATOM 507 N GLU A 36 -5.477 -5.244 3.842 1.00 0.00 N ATOM 508 CA GLU A 36 -6.630 -5.901 4.444 1.00 0.00 C ATOM 509 C GLU A 36 -7.412 -6.694 3.392 1.00 0.00 C ATOM 510 O GLU A 36 -8.079 -7.678 3.714 1.00 0.00 O ATOM 511 CB GLU A 36 -7.538 -4.884 5.140 1.00 0.00 C ATOM 512 CG GLU A 36 -8.129 -3.847 4.207 1.00 0.00 C ATOM 513 CD GLU A 36 -9.081 -2.911 4.912 1.00 0.00 C ATOM 514 OE1 GLU A 36 -10.303 -3.037 4.704 1.00 0.00 O ATOM 515 OE2 GLU A 36 -8.617 -2.054 5.690 1.00 0.00 O ATOM 0 H GLU A 36 -5.554 -4.230 3.757 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.265 -6.599 5.197 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -8.350 -5.416 5.636 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -6.968 -4.376 5.918 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.323 -3.268 3.755 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -8.654 -4.350 3.395 1.00 0.00 H new ATOM 523 N GLN A 37 -7.324 -6.265 2.137 1.00 0.00 N ATOM 524 CA GLN A 37 -8.031 -6.939 1.052 1.00 0.00 C ATOM 525 C GLN A 37 -7.216 -8.078 0.459 1.00 0.00 C ATOM 526 O GLN A 37 -7.784 -9.062 -0.022 1.00 0.00 O ATOM 527 CB GLN A 37 -8.365 -5.958 -0.069 1.00 0.00 C ATOM 528 CG GLN A 37 -9.358 -4.874 0.317 1.00 0.00 C ATOM 529 CD GLN A 37 -9.432 -3.778 -0.727 1.00 0.00 C ATOM 530 OE1 GLN A 37 -10.478 -3.161 -0.929 1.00 0.00 O ATOM 531 NE2 GLN A 37 -8.315 -3.525 -1.393 1.00 0.00 N ATOM 0 H GLN A 37 -6.773 -5.457 1.846 1.00 0.00 H new ATOM 0 HA GLN A 37 -8.945 -7.344 1.486 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -7.443 -5.485 -0.407 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.766 -6.516 -0.915 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -10.345 -5.317 0.449 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -9.071 -4.443 1.276 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -7.470 -4.061 -1.194 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -8.300 -2.795 -2.105 1.00 0.00 H new ATOM 540 N CYS A 38 -5.896 -7.934 0.468 1.00 0.00 N ATOM 541 CA CYS A 38 -5.035 -8.837 -0.285 1.00 0.00 C ATOM 542 C CYS A 38 -4.096 -9.636 0.615 1.00 0.00 C ATOM 543 O CYS A 38 -4.326 -10.824 0.856 1.00 0.00 O ATOM 544 CB CYS A 38 -4.226 -8.039 -1.307 1.00 0.00 C ATOM 545 SG CYS A 38 -5.189 -6.746 -2.152 1.00 0.00 S ATOM 0 H CYS A 38 -5.402 -7.206 0.984 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.678 -9.555 -0.793 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.376 -7.577 -0.804 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.821 -8.724 -2.052 1.00 0.00 H new ATOM 550 N ASP A 39 -3.044 -8.989 1.112 1.00 0.00 N ATOM 551 CA ASP A 39 -2.005 -9.692 1.865 1.00 0.00 C ATOM 552 C ASP A 39 -1.704 -8.981 3.177 1.00 0.00 C ATOM 553 O ASP A 39 -0.794 -8.157 3.252 1.00 0.00 O ATOM 554 CB ASP A 39 -0.724 -9.795 1.035 1.00 0.00 C ATOM 555 CG ASP A 39 0.104 -11.017 1.392 1.00 0.00 C ATOM 556 OD1 ASP A 39 0.874 -10.967 2.377 1.00 0.00 O ATOM 557 OD2 ASP A 39 -0.014 -12.045 0.683 1.00 0.00 O ATOM 0 H ASP A 39 -2.888 -7.986 1.009 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.375 -10.693 2.087 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -0.983 -9.832 -0.023 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.124 -8.897 1.185 1.00 0.00 H new ATOM 563 N PRO A 40 -2.453 -9.314 4.236 1.00 0.00 N ATOM 564 CA PRO A 40 -2.341 -8.660 5.551 1.00 0.00 C ATOM 565 C PRO A 40 -0.979 -8.849 6.210 1.00 0.00 C ATOM 566 O PRO A 40 -0.654 -8.176 7.189 1.00 0.00 O ATOM 567 CB PRO A 40 -3.412 -9.359 6.399 1.00 0.00 C ATOM 568 CG PRO A 40 -4.337 -9.988 5.416 1.00 0.00 C ATOM 569 CD PRO A 40 -3.487 -10.361 4.241 1.00 0.00 C ATOM 0 HA PRO A 40 -2.467 -7.582 5.454 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.968 -10.106 7.057 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.938 -8.647 7.035 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -4.823 -10.866 5.842 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -5.127 -9.296 5.124 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -3.055 -11.355 4.355 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -4.060 -10.367 3.314 1.00 0.00 H new ATOM 577 N ASN A 41 -0.189 -9.769 5.682 1.00 0.00 N ATOM 578 CA ASN A 41 1.009 -10.216 6.371 1.00 0.00 C ATOM 579 C ASN A 41 2.207 -9.304 6.107 1.00 0.00 C ATOM 580 O ASN A 41 3.149 -9.284 6.901 1.00 0.00 O ATOM 581 CB ASN A 41 1.340 -11.652 5.968 1.00 0.00 C ATOM 582 CG ASN A 41 2.234 -12.346 6.980 1.00 0.00 C ATOM 583 OD1 ASN A 41 3.463 -12.310 6.881 1.00 0.00 O ATOM 584 ND2 ASN A 41 1.618 -12.986 7.964 1.00 0.00 N ATOM 0 H ASN A 41 -0.355 -10.219 4.782 1.00 0.00 H new ATOM 0 HA ASN A 41 0.803 -10.174 7.441 1.00 0.00 H new ATOM 0 HB2 ASN A 41 0.415 -12.218 5.857 1.00 0.00 H new ATOM 0 HB3 ASN A 41 1.831 -11.649 4.995 1.00 0.00 H new ATOM 0 HD21 ASN A 41 2.163 -13.473 8.676 1.00 0.00 H new ATOM 0 HD22 ASN A 41 0.599 -12.992 8.010 1.00 0.00 H new ATOM 591 N ILE A 42 2.182 -8.536 5.023 1.00 0.00 N ATOM 592 CA ILE A 42 3.331 -7.695 4.712 1.00 0.00 C ATOM 593 C ILE A 42 3.349 -6.454 5.590 1.00 0.00 C ATOM 594 O ILE A 42 2.310 -5.973 6.047 1.00 0.00 O ATOM 595 CB ILE A 42 3.423 -7.271 3.227 1.00 0.00 C ATOM 596 CG1 ILE A 42 2.595 -6.030 2.936 1.00 0.00 C ATOM 597 CG2 ILE A 42 2.982 -8.401 2.313 1.00 0.00 C ATOM 598 CD1 ILE A 42 2.773 -5.525 1.524 1.00 0.00 C ATOM 0 H ILE A 42 1.406 -8.478 4.364 1.00 0.00 H new ATOM 0 HA ILE A 42 4.201 -8.318 4.917 1.00 0.00 H new ATOM 0 HB ILE A 42 4.469 -7.035 3.032 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.542 -6.253 3.107 1.00 0.00 H new ATOM 0 HG13 ILE A 42 2.872 -5.242 3.636 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.056 -8.079 1.274 1.00 0.00 H new ATOM 0 HG22 ILE A 42 3.624 -9.268 2.470 1.00 0.00 H new ATOM 0 HG23 ILE A 42 1.950 -8.669 2.538 1.00 0.00 H new ATOM 0 HD11 ILE A 42 2.158 -4.638 1.375 1.00 0.00 H new ATOM 0 HD12 ILE A 42 3.820 -5.273 1.357 1.00 0.00 H new ATOM 0 HD13 ILE A 42 2.470 -6.300 0.820 1.00 0.00 H new ATOM 610 N THR A 43 4.544 -5.965 5.832 1.00 0.00 N ATOM 611 CA THR A 43 4.755 -4.773 6.624 1.00 0.00 C ATOM 612 C THR A 43 5.246 -3.657 5.721 1.00 0.00 C ATOM 613 O THR A 43 5.559 -3.900 4.559 1.00 0.00 O ATOM 614 CB THR A 43 5.790 -5.041 7.728 1.00 0.00 C ATOM 615 OG1 THR A 43 6.893 -5.779 7.182 1.00 0.00 O ATOM 616 CG2 THR A 43 5.170 -5.815 8.882 1.00 0.00 C ATOM 0 H THR A 43 5.404 -6.386 5.482 1.00 0.00 H new ATOM 0 HA THR A 43 3.815 -4.483 7.093 1.00 0.00 H new ATOM 0 HB THR A 43 6.142 -4.084 8.112 1.00 0.00 H new ATOM 0 HG1 THR A 43 7.554 -5.948 7.886 1.00 0.00 H new ATOM 0 HG21 THR A 43 5.924 -5.991 9.649 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.348 -5.239 9.307 1.00 0.00 H new ATOM 0 HG23 THR A 43 4.793 -6.771 8.518 1.00 0.00 H new ATOM 624 N ILE A 44 5.267 -2.434 6.214 1.00 0.00 N ATOM 625 CA ILE A 44 5.866 -1.355 5.453 1.00 0.00 C ATOM 626 C ILE A 44 7.379 -1.549 5.422 1.00 0.00 C ATOM 627 O ILE A 44 8.041 -1.545 6.459 1.00 0.00 O ATOM 628 CB ILE A 44 5.526 0.030 6.055 1.00 0.00 C ATOM 629 CG1 ILE A 44 4.008 0.219 6.113 1.00 0.00 C ATOM 630 CG2 ILE A 44 6.174 1.144 5.240 1.00 0.00 C ATOM 631 CD1 ILE A 44 3.574 1.514 6.769 1.00 0.00 C ATOM 0 H ILE A 44 4.884 -2.165 7.120 1.00 0.00 H new ATOM 0 HA ILE A 44 5.460 -1.381 4.442 1.00 0.00 H new ATOM 0 HB ILE A 44 5.923 0.077 7.069 1.00 0.00 H new ATOM 0 HG12 ILE A 44 3.609 0.185 5.099 1.00 0.00 H new ATOM 0 HG13 ILE A 44 3.568 -0.617 6.657 1.00 0.00 H new ATOM 0 HG21 ILE A 44 5.923 2.109 5.679 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.256 1.014 5.243 1.00 0.00 H new ATOM 0 HG23 ILE A 44 5.807 1.106 4.215 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.486 1.574 6.771 1.00 0.00 H new ATOM 0 HD12 ILE A 44 3.941 1.543 7.795 1.00 0.00 H new ATOM 0 HD13 ILE A 44 3.982 2.358 6.213 1.00 0.00 H new ATOM 643 N ALA A 45 7.915 -1.718 4.220 1.00 0.00 N ATOM 644 CA ALA A 45 9.330 -1.988 4.035 1.00 0.00 C ATOM 645 C ALA A 45 10.144 -0.724 4.243 1.00 0.00 C ATOM 646 O ALA A 45 11.181 -0.739 4.903 1.00 0.00 O ATOM 647 CB ALA A 45 9.575 -2.562 2.647 1.00 0.00 C ATOM 0 H ALA A 45 7.382 -1.672 3.352 1.00 0.00 H new ATOM 0 HA ALA A 45 9.647 -2.722 4.776 1.00 0.00 H new ATOM 0 HB1 ALA A 45 10.639 -2.761 2.518 1.00 0.00 H new ATOM 0 HB2 ALA A 45 9.016 -3.491 2.533 1.00 0.00 H new ATOM 0 HB3 ALA A 45 9.246 -1.846 1.894 1.00 0.00 H new ATOM 653 N HIS A 46 9.659 0.370 3.678 1.00 0.00 N ATOM 654 CA HIS A 46 10.300 1.663 3.845 1.00 0.00 C ATOM 655 C HIS A 46 9.378 2.756 3.351 1.00 0.00 C ATOM 656 O HIS A 46 8.490 2.506 2.536 1.00 0.00 O ATOM 657 CB HIS A 46 11.651 1.734 3.109 1.00 0.00 C ATOM 658 CG HIS A 46 11.560 1.719 1.610 1.00 0.00 C ATOM 659 ND1 HIS A 46 11.455 2.864 0.849 1.00 0.00 N ATOM 660 CD2 HIS A 46 11.579 0.690 0.734 1.00 0.00 C ATOM 661 CE1 HIS A 46 11.413 2.536 -0.429 1.00 0.00 C ATOM 662 NE2 HIS A 46 11.489 1.223 -0.529 1.00 0.00 N ATOM 0 H HIS A 46 8.820 0.387 3.098 1.00 0.00 H new ATOM 0 HA HIS A 46 10.500 1.803 4.907 1.00 0.00 H new ATOM 0 HB2 HIS A 46 12.168 2.643 3.417 1.00 0.00 H new ATOM 0 HB3 HIS A 46 12.266 0.893 3.429 1.00 0.00 H new ATOM 0 HD2 HIS A 46 11.652 -0.359 0.981 1.00 0.00 H new ATOM 0 HE1 HIS A 46 11.330 3.227 -1.255 1.00 0.00 H new ATOM 0 HE2 HIS A 46 11.482 0.692 -1.400 1.00 0.00 H new ATOM 671 N MET A 47 9.576 3.955 3.862 1.00 0.00 N ATOM 672 CA MET A 47 8.841 5.106 3.382 1.00 0.00 C ATOM 673 C MET A 47 9.444 5.541 2.055 1.00 0.00 C ATOM 674 O MET A 47 10.651 5.407 1.849 1.00 0.00 O ATOM 675 CB MET A 47 8.893 6.243 4.403 1.00 0.00 C ATOM 676 CG MET A 47 7.915 7.369 4.110 1.00 0.00 C ATOM 677 SD MET A 47 7.888 8.618 5.408 1.00 0.00 S ATOM 678 CE MET A 47 6.493 9.607 4.876 1.00 0.00 C ATOM 0 H MET A 47 10.240 4.157 4.610 1.00 0.00 H new ATOM 0 HA MET A 47 7.793 4.844 3.240 1.00 0.00 H new ATOM 0 HB2 MET A 47 8.684 5.840 5.394 1.00 0.00 H new ATOM 0 HB3 MET A 47 9.904 6.649 4.431 1.00 0.00 H new ATOM 0 HG2 MET A 47 8.181 7.840 3.164 1.00 0.00 H new ATOM 0 HG3 MET A 47 6.914 6.954 3.989 1.00 0.00 H new ATOM 0 HE1 MET A 47 6.341 10.428 5.577 1.00 0.00 H new ATOM 0 HE2 MET A 47 6.690 10.010 3.882 1.00 0.00 H new ATOM 0 HE3 MET A 47 5.598 8.986 4.845 1.00 0.00 H new ATOM 688 N GLY A 48 8.614 6.021 1.152 1.00 0.00 N ATOM 689 CA GLY A 48 9.100 6.403 -0.153 1.00 0.00 C ATOM 690 C GLY A 48 8.557 5.510 -1.244 1.00 0.00 C ATOM 691 O GLY A 48 7.998 4.447 -0.967 1.00 0.00 O ATOM 0 H GLY A 48 7.613 6.154 1.296 1.00 0.00 H new ATOM 0 HA2 GLY A 48 8.818 7.436 -0.357 1.00 0.00 H new ATOM 0 HA3 GLY A 48 10.189 6.362 -0.160 1.00 0.00 H new ATOM 695 N GLU A 49 8.737 5.935 -2.482 1.00 0.00 N ATOM 696 CA GLU A 49 8.196 5.229 -3.631 1.00 0.00 C ATOM 697 C GLU A 49 9.100 4.076 -4.056 1.00 0.00 C ATOM 698 O GLU A 49 10.289 4.263 -4.322 1.00 0.00 O ATOM 699 CB GLU A 49 8.023 6.204 -4.793 1.00 0.00 C ATOM 700 CG GLU A 49 7.087 7.363 -4.489 1.00 0.00 C ATOM 701 CD GLU A 49 7.263 8.516 -5.450 1.00 0.00 C ATOM 702 OE1 GLU A 49 7.990 9.471 -5.108 1.00 0.00 O ATOM 703 OE2 GLU A 49 6.692 8.471 -6.559 1.00 0.00 O ATOM 0 H GLU A 49 9.261 6.777 -2.719 1.00 0.00 H new ATOM 0 HA GLU A 49 7.230 4.811 -3.349 1.00 0.00 H new ATOM 0 HB2 GLU A 49 9.000 6.601 -5.070 1.00 0.00 H new ATOM 0 HB3 GLU A 49 7.643 5.660 -5.658 1.00 0.00 H new ATOM 0 HG2 GLU A 49 6.055 7.013 -4.531 1.00 0.00 H new ATOM 0 HG3 GLU A 49 7.264 7.712 -3.472 1.00 0.00 H new ATOM 711 N CYS A 50 8.517 2.890 -4.109 1.00 0.00 N ATOM 712 CA CYS A 50 9.188 1.706 -4.618 1.00 0.00 C ATOM 713 C CYS A 50 8.982 1.602 -6.125 1.00 0.00 C ATOM 714 O CYS A 50 7.845 1.302 -6.550 1.00 0.00 O ATOM 715 CB CYS A 50 8.645 0.451 -3.932 1.00 0.00 C ATOM 716 SG CYS A 50 9.755 -0.257 -2.672 1.00 0.00 S ATOM 0 H CYS A 50 7.560 2.721 -3.799 1.00 0.00 H new ATOM 0 HA CYS A 50 10.254 1.789 -4.406 1.00 0.00 H new ATOM 0 HB2 CYS A 50 7.690 0.692 -3.464 1.00 0.00 H new ATOM 0 HB3 CYS A 50 8.446 -0.306 -4.691 1.00 0.00 H new TER 721 CYS A 50