USER MOD reduce.3.24.130724 H: found=0, std=0, add=583, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 581 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 NoAdj-H: A 50 HIS HD1 : A 50 HIS ND1 : A 601 ZNZN :(H bumps) USER MOD NoAdj-H: A 53 HIS HD1 : A 53 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0.013 USER MOD Single : A 5 SER OG : rot 34:sc= 0.619 USER MOD Single : A 6 SER OG : rot -11:sc= 0.99 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -2.19! C(o=-2.2!,f=-2.6!) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= 0.375 X(o=0.37,f=-0.021) USER MOD Single : A 36 ASN :FLIP amide:sc= 0.853 F(o=-0.052,f=0.85) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.0012) USER MOD Single : A 49 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 SER OG : rot 180:sc= -0.243 USER MOD Single : A 54 ASN :FLIP amide:sc= -1.12 F(o=-5.4!,f=-1.1) USER MOD Single : A 57 MET CE :methyl 172:sc= 0 (180deg=-0.0927) USER MOD Single : A 58 SER OG : rot 89:sc= 0.374 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 ASN : amide:sc= 0 X(o=0,f=-0.0078) USER MOD Single : A 65 ASN : amide:sc= -2.53 K(o=-2.5,f=-6.5!) USER MOD Single : A 71 GLN : amide:sc= -6.51! C(o=-6.5!,f=-8.5!) USER MOD Single : A 72 GLN : amide:sc= 0 X(o=0,f=-0.0042) USER MOD Single : A 77 GLN : amide:sc= -1.55 K(o=-1.5,f=-2.9!) USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -21.395 -26.582 21.668 1.00 0.00 N ATOM 2 CA GLY A 1 -20.242 -27.248 22.244 1.00 0.00 C ATOM 3 C GLY A 1 -19.334 -27.851 21.191 1.00 0.00 C ATOM 4 O GLY A 1 -19.054 -29.049 21.216 1.00 0.00 O ATOM 0 H1 GLY A 1 -21.984 -26.187 22.429 1.00 0.00 H new ATOM 0 H2 GLY A 1 -21.076 -25.814 21.043 1.00 0.00 H new ATOM 0 H3 GLY A 1 -21.953 -27.267 21.119 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -19.675 -26.534 22.842 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -20.580 -28.033 22.920 1.00 0.00 H new ATOM 8 N SER A 2 -18.874 -27.019 20.262 1.00 0.00 N ATOM 9 CA SER A 2 -17.997 -27.478 19.191 1.00 0.00 C ATOM 10 C SER A 2 -17.476 -26.301 18.373 1.00 0.00 C ATOM 11 O SER A 2 -18.254 -25.514 17.833 1.00 0.00 O ATOM 12 CB SER A 2 -18.738 -28.459 18.281 1.00 0.00 C ATOM 13 OG SER A 2 -17.839 -29.367 17.668 1.00 0.00 O ATOM 0 H SER A 2 -19.094 -26.024 20.229 1.00 0.00 H new ATOM 0 HA SER A 2 -17.146 -27.987 19.645 1.00 0.00 H new ATOM 0 HB2 SER A 2 -19.477 -29.011 18.862 1.00 0.00 H new ATOM 0 HB3 SER A 2 -19.282 -27.908 17.514 1.00 0.00 H new ATOM 0 HG SER A 2 -18.338 -29.984 17.093 1.00 0.00 H new ATOM 19 N SER A 3 -16.155 -26.187 18.285 1.00 0.00 N ATOM 20 CA SER A 3 -15.528 -25.104 17.536 1.00 0.00 C ATOM 21 C SER A 3 -14.051 -25.396 17.292 1.00 0.00 C ATOM 22 O SER A 3 -13.524 -26.411 17.746 1.00 0.00 O ATOM 23 CB SER A 3 -15.681 -23.781 18.288 1.00 0.00 C ATOM 24 OG SER A 3 -15.452 -22.677 17.429 1.00 0.00 O ATOM 0 H SER A 3 -15.497 -26.832 18.723 1.00 0.00 H new ATOM 0 HA SER A 3 -16.029 -25.025 16.571 1.00 0.00 H new ATOM 0 HB2 SER A 3 -16.683 -23.714 18.712 1.00 0.00 H new ATOM 0 HB3 SER A 3 -14.979 -23.749 19.121 1.00 0.00 H new ATOM 0 HG SER A 3 -15.557 -21.843 17.933 1.00 0.00 H new ATOM 30 N GLY A 4 -13.388 -24.497 16.571 1.00 0.00 N ATOM 31 CA GLY A 4 -11.977 -24.675 16.279 1.00 0.00 C ATOM 32 C GLY A 4 -11.403 -23.527 15.472 1.00 0.00 C ATOM 33 O GLY A 4 -12.014 -22.463 15.372 1.00 0.00 O ATOM 0 H GLY A 4 -13.802 -23.649 16.184 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.425 -24.770 17.214 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.837 -25.606 15.730 1.00 0.00 H new ATOM 37 N SER A 5 -10.225 -23.742 14.895 1.00 0.00 N ATOM 38 CA SER A 5 -9.566 -22.715 14.098 1.00 0.00 C ATOM 39 C SER A 5 -8.536 -23.335 13.158 1.00 0.00 C ATOM 40 O SER A 5 -8.155 -24.495 13.315 1.00 0.00 O ATOM 41 CB SER A 5 -8.890 -21.688 15.008 1.00 0.00 C ATOM 42 OG SER A 5 -9.784 -20.643 15.350 1.00 0.00 O ATOM 0 H SER A 5 -9.708 -24.618 14.965 1.00 0.00 H new ATOM 0 HA SER A 5 -10.325 -22.213 13.498 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.535 -22.178 15.914 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.015 -21.273 14.507 1.00 0.00 H new ATOM 0 HG SER A 5 -10.692 -21.002 15.429 1.00 0.00 H new ATOM 48 N SER A 6 -8.089 -22.552 12.181 1.00 0.00 N ATOM 49 CA SER A 6 -7.106 -23.024 11.213 1.00 0.00 C ATOM 50 C SER A 6 -6.413 -21.851 10.526 1.00 0.00 C ATOM 51 O SER A 6 -6.959 -20.751 10.450 1.00 0.00 O ATOM 52 CB SER A 6 -7.776 -23.918 10.168 1.00 0.00 C ATOM 53 OG SER A 6 -8.303 -25.091 10.763 1.00 0.00 O ATOM 0 H SER A 6 -8.392 -21.588 12.039 1.00 0.00 H new ATOM 0 HA SER A 6 -6.355 -23.604 11.749 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.575 -23.367 9.672 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.052 -24.190 9.400 1.00 0.00 H new ATOM 0 HG SER A 6 -7.979 -25.164 11.685 1.00 0.00 H new ATOM 59 N GLY A 7 -5.206 -22.095 10.026 1.00 0.00 N ATOM 60 CA GLY A 7 -4.457 -21.050 9.352 1.00 0.00 C ATOM 61 C GLY A 7 -3.094 -21.522 8.887 1.00 0.00 C ATOM 62 O GLY A 7 -2.759 -22.699 9.017 1.00 0.00 O ATOM 0 H GLY A 7 -4.733 -22.997 10.075 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.027 -20.694 8.494 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.334 -20.203 10.026 1.00 0.00 H new ATOM 66 N MET A 8 -2.305 -20.602 8.341 1.00 0.00 N ATOM 67 CA MET A 8 -0.971 -20.931 7.853 1.00 0.00 C ATOM 68 C MET A 8 0.059 -19.931 8.370 1.00 0.00 C ATOM 69 O MET A 8 0.014 -18.749 8.029 1.00 0.00 O ATOM 70 CB MET A 8 -0.954 -20.954 6.324 1.00 0.00 C ATOM 71 CG MET A 8 0.414 -21.259 5.735 1.00 0.00 C ATOM 72 SD MET A 8 0.379 -21.410 3.939 1.00 0.00 S ATOM 73 CE MET A 8 1.110 -23.030 3.721 1.00 0.00 C ATOM 0 H MET A 8 -2.567 -19.623 8.226 1.00 0.00 H new ATOM 0 HA MET A 8 -0.709 -21.921 8.226 1.00 0.00 H new ATOM 0 HB2 MET A 8 -1.666 -21.700 5.972 1.00 0.00 H new ATOM 0 HB3 MET A 8 -1.294 -19.988 5.951 1.00 0.00 H new ATOM 0 HG2 MET A 8 1.110 -20.469 6.016 1.00 0.00 H new ATOM 0 HG3 MET A 8 0.793 -22.186 6.166 1.00 0.00 H new ATOM 0 HE1 MET A 8 1.157 -23.268 2.658 1.00 0.00 H new ATOM 0 HE2 MET A 8 2.117 -23.034 4.139 1.00 0.00 H new ATOM 0 HE3 MET A 8 0.502 -23.776 4.233 1.00 0.00 H new ATOM 83 N TRP A 9 0.983 -20.412 9.192 1.00 0.00 N ATOM 84 CA TRP A 9 2.024 -19.559 9.756 1.00 0.00 C ATOM 85 C TRP A 9 3.093 -19.246 8.715 1.00 0.00 C ATOM 86 O TRP A 9 3.505 -20.120 7.953 1.00 0.00 O ATOM 87 CB TRP A 9 2.660 -20.231 10.973 1.00 0.00 C ATOM 88 CG TRP A 9 1.681 -20.520 12.071 1.00 0.00 C ATOM 89 CD1 TRP A 9 0.776 -21.542 12.114 1.00 0.00 C ATOM 90 CD2 TRP A 9 1.509 -19.777 13.283 1.00 0.00 C ATOM 91 NE1 TRP A 9 0.051 -21.479 13.280 1.00 0.00 N ATOM 92 CE2 TRP A 9 0.483 -20.406 14.015 1.00 0.00 C ATOM 93 CE3 TRP A 9 2.124 -18.644 13.822 1.00 0.00 C ATOM 94 CZ2 TRP A 9 0.058 -19.937 15.255 1.00 0.00 C ATOM 95 CZ3 TRP A 9 1.701 -18.180 15.053 1.00 0.00 C ATOM 96 CH2 TRP A 9 0.677 -18.825 15.759 1.00 0.00 C ATOM 0 H TRP A 9 1.034 -21.388 9.484 1.00 0.00 H new ATOM 0 HA TRP A 9 1.562 -18.622 10.069 1.00 0.00 H new ATOM 0 HB2 TRP A 9 3.130 -21.163 10.660 1.00 0.00 H new ATOM 0 HB3 TRP A 9 3.451 -19.590 11.361 1.00 0.00 H new ATOM 0 HD1 TRP A 9 0.649 -22.290 11.345 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -0.689 -22.126 13.554 1.00 0.00 H new ATOM 0 HE3 TRP A 9 2.915 -18.140 13.287 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -0.732 -20.433 15.800 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 2.168 -17.304 15.479 1.00 0.00 H new ATOM 0 HH2 TRP A 9 0.370 -18.437 16.719 1.00 0.00 H new ATOM 107 N SER A 10 3.540 -17.994 8.690 1.00 0.00 N ATOM 108 CA SER A 10 4.560 -17.566 7.740 1.00 0.00 C ATOM 109 C SER A 10 5.513 -16.562 8.382 1.00 0.00 C ATOM 110 O SER A 10 5.105 -15.740 9.202 1.00 0.00 O ATOM 111 CB SER A 10 3.907 -16.947 6.502 1.00 0.00 C ATOM 112 OG SER A 10 3.302 -15.704 6.812 1.00 0.00 O ATOM 0 H SER A 10 3.212 -17.259 9.316 1.00 0.00 H new ATOM 0 HA SER A 10 5.133 -18.443 7.439 1.00 0.00 H new ATOM 0 HB2 SER A 10 4.657 -16.806 5.724 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.158 -17.630 6.102 1.00 0.00 H new ATOM 0 HG SER A 10 2.894 -15.328 6.004 1.00 0.00 H new ATOM 118 N TRP A 11 6.783 -16.635 8.001 1.00 0.00 N ATOM 119 CA TRP A 11 7.795 -15.733 8.540 1.00 0.00 C ATOM 120 C TRP A 11 7.939 -14.493 7.664 1.00 0.00 C ATOM 121 O TRP A 11 7.176 -14.297 6.719 1.00 0.00 O ATOM 122 CB TRP A 11 9.140 -16.452 8.653 1.00 0.00 C ATOM 123 CG TRP A 11 9.304 -17.566 7.664 1.00 0.00 C ATOM 124 CD1 TRP A 11 9.517 -17.444 6.321 1.00 0.00 C ATOM 125 CD2 TRP A 11 9.265 -18.970 7.941 1.00 0.00 C ATOM 126 NE1 TRP A 11 9.613 -18.688 5.746 1.00 0.00 N ATOM 127 CE2 TRP A 11 9.463 -19.641 6.718 1.00 0.00 C ATOM 128 CE3 TRP A 11 9.084 -19.725 9.102 1.00 0.00 C ATOM 129 CZ2 TRP A 11 9.484 -21.030 6.627 1.00 0.00 C ATOM 130 CZ3 TRP A 11 9.105 -21.104 9.010 1.00 0.00 C ATOM 131 CH2 TRP A 11 9.304 -21.745 7.780 1.00 0.00 C ATOM 0 H TRP A 11 7.137 -17.309 7.322 1.00 0.00 H new ATOM 0 HA TRP A 11 7.475 -15.419 9.533 1.00 0.00 H new ATOM 0 HB2 TRP A 11 9.943 -15.729 8.511 1.00 0.00 H new ATOM 0 HB3 TRP A 11 9.246 -16.853 9.661 1.00 0.00 H new ATOM 0 HD1 TRP A 11 9.598 -16.508 5.789 1.00 0.00 H new ATOM 0 HE1 TRP A 11 9.771 -18.872 4.755 1.00 0.00 H new ATOM 0 HE3 TRP A 11 8.930 -19.240 10.055 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 9.637 -21.526 5.680 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 8.966 -21.698 9.901 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.316 -22.824 7.741 1.00 0.00 H new ATOM 142 N ASP A 12 8.923 -13.659 7.984 1.00 0.00 N ATOM 143 CA ASP A 12 9.168 -12.438 7.226 1.00 0.00 C ATOM 144 C ASP A 12 10.489 -12.525 6.469 1.00 0.00 C ATOM 145 O ASP A 12 11.245 -11.555 6.404 1.00 0.00 O ATOM 146 CB ASP A 12 9.179 -11.226 8.158 1.00 0.00 C ATOM 147 CG ASP A 12 7.834 -10.991 8.818 1.00 0.00 C ATOM 148 OD1 ASP A 12 7.223 -11.976 9.284 1.00 0.00 O ATOM 149 OD2 ASP A 12 7.393 -9.824 8.869 1.00 0.00 O ATOM 0 H ASP A 12 9.564 -13.807 8.764 1.00 0.00 H new ATOM 0 HA ASP A 12 8.361 -12.322 6.502 1.00 0.00 H new ATOM 0 HB2 ASP A 12 9.938 -11.370 8.927 1.00 0.00 H new ATOM 0 HB3 ASP A 12 9.463 -10.339 7.592 1.00 0.00 H new ATOM 154 N VAL A 13 10.763 -13.694 5.897 1.00 0.00 N ATOM 155 CA VAL A 13 11.993 -13.908 5.145 1.00 0.00 C ATOM 156 C VAL A 13 11.908 -13.273 3.761 1.00 0.00 C ATOM 157 O VAL A 13 12.926 -12.926 3.164 1.00 0.00 O ATOM 158 CB VAL A 13 12.303 -15.408 4.991 1.00 0.00 C ATOM 159 CG1 VAL A 13 12.338 -16.088 6.351 1.00 0.00 C ATOM 160 CG2 VAL A 13 11.282 -16.073 4.080 1.00 0.00 C ATOM 0 H VAL A 13 10.149 -14.507 5.941 1.00 0.00 H new ATOM 0 HA VAL A 13 12.796 -13.435 5.710 1.00 0.00 H new ATOM 0 HB VAL A 13 13.287 -15.512 4.533 1.00 0.00 H new ATOM 0 HG11 VAL A 13 12.558 -17.148 6.222 1.00 0.00 H new ATOM 0 HG12 VAL A 13 13.111 -15.629 6.968 1.00 0.00 H new ATOM 0 HG13 VAL A 13 11.370 -15.975 6.839 1.00 0.00 H new ATOM 0 HG21 VAL A 13 11.517 -17.133 3.983 1.00 0.00 H new ATOM 0 HG22 VAL A 13 10.285 -15.960 4.507 1.00 0.00 H new ATOM 0 HG23 VAL A 13 11.311 -15.603 3.097 1.00 0.00 H new ATOM 170 N GLU A 14 10.687 -13.125 3.258 1.00 0.00 N ATOM 171 CA GLU A 14 10.469 -12.532 1.944 1.00 0.00 C ATOM 172 C GLU A 14 10.851 -11.054 1.943 1.00 0.00 C ATOM 173 O GLU A 14 10.617 -10.342 2.920 1.00 0.00 O ATOM 174 CB GLU A 14 9.007 -12.692 1.523 1.00 0.00 C ATOM 175 CG GLU A 14 8.733 -12.250 0.095 1.00 0.00 C ATOM 176 CD GLU A 14 7.251 -12.139 -0.207 1.00 0.00 C ATOM 177 OE1 GLU A 14 6.451 -12.118 0.752 1.00 0.00 O ATOM 178 OE2 GLU A 14 6.891 -12.074 -1.400 1.00 0.00 O ATOM 0 H GLU A 14 9.834 -13.407 3.740 1.00 0.00 H new ATOM 0 HA GLU A 14 11.105 -13.054 1.229 1.00 0.00 H new ATOM 0 HB2 GLU A 14 8.718 -13.737 1.633 1.00 0.00 H new ATOM 0 HB3 GLU A 14 8.377 -12.115 2.200 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.209 -11.285 -0.080 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.188 -12.960 -0.595 1.00 0.00 H new ATOM 185 N CYS A 15 11.440 -10.602 0.842 1.00 0.00 N ATOM 186 CA CYS A 15 11.857 -9.210 0.714 1.00 0.00 C ATOM 187 C CYS A 15 11.145 -8.535 -0.454 1.00 0.00 C ATOM 188 O CYS A 15 11.765 -7.821 -1.243 1.00 0.00 O ATOM 189 CB CYS A 15 13.372 -9.125 0.523 1.00 0.00 C ATOM 190 SG CYS A 15 14.117 -7.620 1.194 1.00 0.00 S ATOM 0 H CYS A 15 11.640 -11.179 0.025 1.00 0.00 H new ATOM 0 HA CYS A 15 11.585 -8.689 1.632 1.00 0.00 H new ATOM 0 HB2 CYS A 15 13.836 -9.990 0.997 1.00 0.00 H new ATOM 0 HB3 CYS A 15 13.597 -9.186 -0.542 1.00 0.00 H new ATOM 0 HG CYS A 15 15.400 -7.641 0.986 1.00 0.00 H new ATOM 196 N ASP A 16 9.842 -8.767 -0.560 1.00 0.00 N ATOM 197 CA ASP A 16 9.046 -8.183 -1.633 1.00 0.00 C ATOM 198 C ASP A 16 7.795 -7.510 -1.076 1.00 0.00 C ATOM 199 O ASP A 16 6.702 -7.653 -1.627 1.00 0.00 O ATOM 200 CB ASP A 16 8.653 -9.256 -2.649 1.00 0.00 C ATOM 201 CG ASP A 16 9.847 -9.793 -3.414 1.00 0.00 C ATOM 202 OD1 ASP A 16 10.534 -10.692 -2.884 1.00 0.00 O ATOM 203 OD2 ASP A 16 10.096 -9.315 -4.540 1.00 0.00 O ATOM 0 H ASP A 16 9.314 -9.356 0.084 1.00 0.00 H new ATOM 0 HA ASP A 16 9.653 -7.427 -2.132 1.00 0.00 H new ATOM 0 HB2 ASP A 16 8.157 -10.077 -2.132 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.932 -8.840 -3.352 1.00 0.00 H new ATOM 208 N THR A 17 7.961 -6.777 0.020 1.00 0.00 N ATOM 209 CA THR A 17 6.846 -6.084 0.653 1.00 0.00 C ATOM 210 C THR A 17 7.184 -4.621 0.913 1.00 0.00 C ATOM 211 O THR A 17 8.058 -4.309 1.723 1.00 0.00 O ATOM 212 CB THR A 17 6.451 -6.752 1.983 1.00 0.00 C ATOM 213 OG1 THR A 17 5.898 -8.050 1.735 1.00 0.00 O ATOM 214 CG2 THR A 17 5.442 -5.901 2.738 1.00 0.00 C ATOM 0 H THR A 17 8.858 -6.648 0.488 1.00 0.00 H new ATOM 0 HA THR A 17 6.005 -6.142 -0.038 1.00 0.00 H new ATOM 0 HB THR A 17 7.348 -6.851 2.594 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.651 -8.468 2.586 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.178 -6.394 3.674 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.877 -4.925 2.952 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.546 -5.774 2.130 1.00 0.00 H new ATOM 222 N CYS A 18 6.486 -3.725 0.222 1.00 0.00 N ATOM 223 CA CYS A 18 6.711 -2.293 0.379 1.00 0.00 C ATOM 224 C CYS A 18 6.916 -1.932 1.847 1.00 0.00 C ATOM 225 O CYS A 18 5.994 -2.033 2.656 1.00 0.00 O ATOM 226 CB CYS A 18 5.531 -1.505 -0.192 1.00 0.00 C ATOM 227 SG CYS A 18 5.623 0.290 0.104 1.00 0.00 S ATOM 0 H CYS A 18 5.760 -3.966 -0.452 1.00 0.00 H new ATOM 0 HA CYS A 18 7.615 -2.030 -0.171 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.475 -1.683 -1.266 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.608 -1.887 0.243 1.00 0.00 H new ATOM 232 N ALA A 19 8.131 -1.511 2.183 1.00 0.00 N ATOM 233 CA ALA A 19 8.457 -1.132 3.552 1.00 0.00 C ATOM 234 C ALA A 19 7.819 0.203 3.919 1.00 0.00 C ATOM 235 O ALA A 19 7.461 0.434 5.074 1.00 0.00 O ATOM 236 CB ALA A 19 9.966 -1.067 3.737 1.00 0.00 C ATOM 0 H ALA A 19 8.906 -1.424 1.525 1.00 0.00 H new ATOM 0 HA ALA A 19 8.053 -1.893 4.219 1.00 0.00 H new ATOM 0 HB1 ALA A 19 10.195 -0.783 4.764 1.00 0.00 H new ATOM 0 HB2 ALA A 19 10.401 -2.044 3.525 1.00 0.00 H new ATOM 0 HB3 ALA A 19 10.385 -0.328 3.054 1.00 0.00 H new ATOM 242 N ILE A 20 7.680 1.080 2.930 1.00 0.00 N ATOM 243 CA ILE A 20 7.085 2.392 3.149 1.00 0.00 C ATOM 244 C ILE A 20 5.777 2.279 3.925 1.00 0.00 C ATOM 245 O ILE A 20 5.547 3.011 4.888 1.00 0.00 O ATOM 246 CB ILE A 20 6.819 3.119 1.818 1.00 0.00 C ATOM 247 CG1 ILE A 20 8.114 3.245 1.013 1.00 0.00 C ATOM 248 CG2 ILE A 20 6.214 4.491 2.076 1.00 0.00 C ATOM 249 CD1 ILE A 20 7.886 3.511 -0.459 1.00 0.00 C ATOM 0 H ILE A 20 7.972 0.905 1.968 1.00 0.00 H new ATOM 0 HA ILE A 20 7.802 2.971 3.732 1.00 0.00 H new ATOM 0 HB ILE A 20 6.107 2.533 1.237 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.715 4.052 1.431 1.00 0.00 H new ATOM 0 HG13 ILE A 20 8.692 2.327 1.123 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.032 4.993 1.126 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.272 4.378 2.613 1.00 0.00 H new ATOM 0 HG23 ILE A 20 6.904 5.086 2.674 1.00 0.00 H new ATOM 0 HD11 ILE A 20 8.847 3.589 -0.968 1.00 0.00 H new ATOM 0 HD12 ILE A 20 7.311 2.692 -0.892 1.00 0.00 H new ATOM 0 HD13 ILE A 20 7.335 4.444 -0.579 1.00 0.00 H new ATOM 261 N CYS A 21 4.921 1.355 3.499 1.00 0.00 N ATOM 262 CA CYS A 21 3.635 1.144 4.153 1.00 0.00 C ATOM 263 C CYS A 21 3.543 -0.267 4.728 1.00 0.00 C ATOM 264 O CYS A 21 2.591 -0.598 5.436 1.00 0.00 O ATOM 265 CB CYS A 21 2.492 1.380 3.165 1.00 0.00 C ATOM 266 SG CYS A 21 2.435 0.181 1.794 1.00 0.00 S ATOM 0 H CYS A 21 5.095 0.741 2.704 1.00 0.00 H new ATOM 0 HA CYS A 21 3.550 1.858 4.972 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.546 1.344 3.705 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.585 2.384 2.752 1.00 0.00 H new ATOM 271 N ARG A 22 4.537 -1.092 4.419 1.00 0.00 N ATOM 272 CA ARG A 22 4.568 -2.467 4.904 1.00 0.00 C ATOM 273 C ARG A 22 3.424 -3.280 4.305 1.00 0.00 C ATOM 274 O ARG A 22 2.796 -4.086 4.992 1.00 0.00 O ATOM 275 CB ARG A 22 4.483 -2.493 6.431 1.00 0.00 C ATOM 276 CG ARG A 22 5.586 -1.705 7.117 1.00 0.00 C ATOM 277 CD ARG A 22 6.899 -2.472 7.121 1.00 0.00 C ATOM 278 NE ARG A 22 7.723 -2.141 8.281 1.00 0.00 N ATOM 279 CZ ARG A 22 8.551 -1.104 8.322 1.00 0.00 C ATOM 280 NH1 ARG A 22 8.666 -0.300 7.274 1.00 0.00 N ATOM 281 NH2 ARG A 22 9.268 -0.868 9.414 1.00 0.00 N ATOM 0 H ARG A 22 5.332 -0.833 3.835 1.00 0.00 H new ATOM 0 HA ARG A 22 5.511 -2.916 4.592 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.517 -2.093 6.739 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.523 -3.528 6.771 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.723 -0.750 6.609 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.291 -1.481 8.142 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.693 -3.542 7.116 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.452 -2.249 6.208 1.00 0.00 H new ATOM 0 HE ARG A 22 7.659 -2.739 9.105 1.00 0.00 H new ATOM 0 HH11 ARG A 22 8.117 -0.477 6.433 1.00 0.00 H new ATOM 0 HH12 ARG A 22 9.303 0.496 7.309 1.00 0.00 H new ATOM 0 HH21 ARG A 22 9.183 -1.484 10.223 1.00 0.00 H new ATOM 0 HH22 ARG A 22 9.904 -0.071 9.444 1.00 0.00 H new ATOM 295 N VAL A 23 3.159 -3.062 3.021 1.00 0.00 N ATOM 296 CA VAL A 23 2.091 -3.775 2.329 1.00 0.00 C ATOM 297 C VAL A 23 2.623 -4.501 1.099 1.00 0.00 C ATOM 298 O VAL A 23 3.498 -3.994 0.397 1.00 0.00 O ATOM 299 CB VAL A 23 0.964 -2.817 1.900 1.00 0.00 C ATOM 300 CG1 VAL A 23 -0.153 -3.584 1.207 1.00 0.00 C ATOM 301 CG2 VAL A 23 0.430 -2.051 3.101 1.00 0.00 C ATOM 0 H VAL A 23 3.669 -2.398 2.439 1.00 0.00 H new ATOM 0 HA VAL A 23 1.689 -4.505 3.032 1.00 0.00 H new ATOM 0 HB VAL A 23 1.373 -2.097 1.191 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.941 -2.891 0.911 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.243 -4.083 0.322 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.562 -4.328 1.891 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.366 -1.379 2.779 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.037 -2.754 3.835 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.236 -1.471 3.550 1.00 0.00 H new ATOM 311 N GLN A 24 2.087 -5.690 0.843 1.00 0.00 N ATOM 312 CA GLN A 24 2.508 -6.487 -0.304 1.00 0.00 C ATOM 313 C GLN A 24 2.661 -5.614 -1.545 1.00 0.00 C ATOM 314 O GLN A 24 1.674 -5.243 -2.181 1.00 0.00 O ATOM 315 CB GLN A 24 1.500 -7.605 -0.572 1.00 0.00 C ATOM 316 CG GLN A 24 1.463 -8.665 0.517 1.00 0.00 C ATOM 317 CD GLN A 24 0.787 -8.177 1.783 1.00 0.00 C ATOM 318 OE1 GLN A 24 -0.296 -7.595 1.737 1.00 0.00 O ATOM 319 NE2 GLN A 24 1.425 -8.414 2.924 1.00 0.00 N ATOM 0 H GLN A 24 1.361 -6.123 1.414 1.00 0.00 H new ATOM 0 HA GLN A 24 3.477 -6.930 -0.072 1.00 0.00 H new ATOM 0 HB2 GLN A 24 0.506 -7.169 -0.677 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.742 -8.081 -1.522 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.938 -9.545 0.145 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.481 -8.977 0.750 1.00 0.00 H new ATOM 0 HE21 GLN A 24 2.322 -8.900 2.915 1.00 0.00 H new ATOM 0 HE22 GLN A 24 1.018 -8.110 3.808 1.00 0.00 H new ATOM 328 N VAL A 25 3.904 -5.290 -1.886 1.00 0.00 N ATOM 329 CA VAL A 25 4.186 -4.461 -3.052 1.00 0.00 C ATOM 330 C VAL A 25 3.326 -4.875 -4.241 1.00 0.00 C ATOM 331 O VAL A 25 2.779 -4.030 -4.948 1.00 0.00 O ATOM 332 CB VAL A 25 5.671 -4.544 -3.453 1.00 0.00 C ATOM 333 CG1 VAL A 25 6.056 -5.978 -3.782 1.00 0.00 C ATOM 334 CG2 VAL A 25 5.956 -3.623 -4.630 1.00 0.00 C ATOM 0 H VAL A 25 4.732 -5.589 -1.371 1.00 0.00 H new ATOM 0 HA VAL A 25 3.949 -3.434 -2.776 1.00 0.00 H new ATOM 0 HB VAL A 25 6.277 -4.216 -2.609 1.00 0.00 H new ATOM 0 HG11 VAL A 25 7.108 -6.017 -4.063 1.00 0.00 H new ATOM 0 HG12 VAL A 25 5.890 -6.609 -2.909 1.00 0.00 H new ATOM 0 HG13 VAL A 25 5.446 -6.338 -4.610 1.00 0.00 H new ATOM 0 HG21 VAL A 25 7.010 -3.694 -4.901 1.00 0.00 H new ATOM 0 HG22 VAL A 25 5.342 -3.919 -5.481 1.00 0.00 H new ATOM 0 HG23 VAL A 25 5.721 -2.595 -4.353 1.00 0.00 H new ATOM 344 N MET A 26 3.211 -6.182 -4.454 1.00 0.00 N ATOM 345 CA MET A 26 2.415 -6.709 -5.557 1.00 0.00 C ATOM 346 C MET A 26 0.966 -6.244 -5.452 1.00 0.00 C ATOM 347 O MET A 26 0.320 -5.963 -6.462 1.00 0.00 O ATOM 348 CB MET A 26 2.474 -8.237 -5.572 1.00 0.00 C ATOM 349 CG MET A 26 3.887 -8.791 -5.644 1.00 0.00 C ATOM 350 SD MET A 26 3.967 -10.386 -6.481 1.00 0.00 S ATOM 351 CE MET A 26 4.429 -9.878 -8.135 1.00 0.00 C ATOM 0 H MET A 26 3.658 -6.895 -3.878 1.00 0.00 H new ATOM 0 HA MET A 26 2.833 -6.328 -6.489 1.00 0.00 H new ATOM 0 HB2 MET A 26 1.988 -8.620 -4.675 1.00 0.00 H new ATOM 0 HB3 MET A 26 1.904 -8.606 -6.425 1.00 0.00 H new ATOM 0 HG2 MET A 26 4.526 -8.079 -6.166 1.00 0.00 H new ATOM 0 HG3 MET A 26 4.284 -8.895 -4.634 1.00 0.00 H new ATOM 0 HE1 MET A 26 4.518 -10.757 -8.774 1.00 0.00 H new ATOM 0 HE2 MET A 26 3.666 -9.212 -8.538 1.00 0.00 H new ATOM 0 HE3 MET A 26 5.385 -9.355 -8.101 1.00 0.00 H new ATOM 361 N ASP A 27 0.462 -6.167 -4.226 1.00 0.00 N ATOM 362 CA ASP A 27 -0.911 -5.736 -3.989 1.00 0.00 C ATOM 363 C ASP A 27 -0.965 -4.247 -3.666 1.00 0.00 C ATOM 364 O ASP A 27 0.068 -3.600 -3.498 1.00 0.00 O ATOM 365 CB ASP A 27 -1.532 -6.542 -2.847 1.00 0.00 C ATOM 366 CG ASP A 27 -3.030 -6.713 -3.006 1.00 0.00 C ATOM 367 OD1 ASP A 27 -3.775 -5.777 -2.649 1.00 0.00 O ATOM 368 OD2 ASP A 27 -3.457 -7.784 -3.487 1.00 0.00 O ATOM 0 H ASP A 27 0.983 -6.397 -3.380 1.00 0.00 H new ATOM 0 HA ASP A 27 -1.483 -5.912 -4.900 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -1.060 -7.524 -2.801 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -1.325 -6.044 -1.900 1.00 0.00 H new ATOM 373 N ALA A 28 -2.177 -3.708 -3.580 1.00 0.00 N ATOM 374 CA ALA A 28 -2.366 -2.296 -3.275 1.00 0.00 C ATOM 375 C ALA A 28 -2.093 -2.010 -1.802 1.00 0.00 C ATOM 376 O ALA A 28 -2.178 -2.904 -0.960 1.00 0.00 O ATOM 377 CB ALA A 28 -3.775 -1.859 -3.647 1.00 0.00 C ATOM 0 H ALA A 28 -3.043 -4.229 -3.718 1.00 0.00 H new ATOM 0 HA ALA A 28 -1.652 -1.724 -3.867 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -3.902 -0.802 -3.413 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -3.935 -2.017 -4.714 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -4.499 -2.445 -3.081 1.00 0.00 H new ATOM 383 N CYS A 29 -1.764 -0.759 -1.498 1.00 0.00 N ATOM 384 CA CYS A 29 -1.478 -0.355 -0.127 1.00 0.00 C ATOM 385 C CYS A 29 -2.768 -0.127 0.654 1.00 0.00 C ATOM 386 O CYS A 29 -3.858 -0.100 0.080 1.00 0.00 O ATOM 387 CB CYS A 29 -0.629 0.918 -0.115 1.00 0.00 C ATOM 388 SG CYS A 29 -1.448 2.364 -0.859 1.00 0.00 S ATOM 0 H CYS A 29 -1.689 -0.007 -2.183 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.921 -1.160 0.354 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.363 1.155 0.915 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.302 0.726 -0.649 1.00 0.00 H new ATOM 393 N LEU A 30 -2.638 0.038 1.966 1.00 0.00 N ATOM 394 CA LEU A 30 -3.794 0.265 2.827 1.00 0.00 C ATOM 395 C LEU A 30 -4.499 1.566 2.460 1.00 0.00 C ATOM 396 O LEU A 30 -5.651 1.787 2.835 1.00 0.00 O ATOM 397 CB LEU A 30 -3.362 0.302 4.294 1.00 0.00 C ATOM 398 CG LEU A 30 -3.279 -1.050 5.004 1.00 0.00 C ATOM 399 CD1 LEU A 30 -2.629 -0.897 6.370 1.00 0.00 C ATOM 400 CD2 LEU A 30 -4.663 -1.669 5.136 1.00 0.00 C ATOM 0 H LEU A 30 -1.744 0.019 2.457 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.493 -0.559 2.681 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.385 0.781 4.352 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -4.060 0.935 4.842 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.660 -1.717 4.403 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.579 -1.869 6.860 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.622 -0.498 6.251 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.220 -0.214 6.980 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.585 -2.630 5.644 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.305 -1.005 5.714 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -5.092 -1.816 4.145 1.00 0.00 H new ATOM 412 N ARG A 31 -3.801 2.424 1.723 1.00 0.00 N ATOM 413 CA ARG A 31 -4.361 3.703 1.304 1.00 0.00 C ATOM 414 C ARG A 31 -5.164 3.550 0.015 1.00 0.00 C ATOM 415 O ARG A 31 -6.139 4.266 -0.211 1.00 0.00 O ATOM 416 CB ARG A 31 -3.246 4.731 1.103 1.00 0.00 C ATOM 417 CG ARG A 31 -2.379 4.936 2.335 1.00 0.00 C ATOM 418 CD ARG A 31 -3.188 5.478 3.502 1.00 0.00 C ATOM 419 NE ARG A 31 -2.365 6.257 4.424 1.00 0.00 N ATOM 420 CZ ARG A 31 -2.846 7.213 5.210 1.00 0.00 C ATOM 421 NH1 ARG A 31 -4.138 7.508 5.187 1.00 0.00 N ATOM 422 NH2 ARG A 31 -2.033 7.877 6.023 1.00 0.00 N ATOM 0 H ARG A 31 -2.847 2.256 1.404 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.031 4.052 2.090 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.615 4.413 0.273 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.690 5.685 0.818 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.919 3.990 2.619 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.569 5.627 2.100 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.997 6.102 3.123 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.649 4.649 4.039 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.366 6.055 4.466 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.766 7.000 4.564 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.504 8.243 5.792 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.038 7.653 6.044 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.403 8.611 6.626 1.00 0.00 H new ATOM 436 N CYS A 32 -4.745 2.611 -0.828 1.00 0.00 N ATOM 437 CA CYS A 32 -5.423 2.363 -2.095 1.00 0.00 C ATOM 438 C CYS A 32 -6.531 1.328 -1.925 1.00 0.00 C ATOM 439 O CYS A 32 -7.571 1.406 -2.578 1.00 0.00 O ATOM 440 CB CYS A 32 -4.421 1.886 -3.148 1.00 0.00 C ATOM 441 SG CYS A 32 -3.314 3.193 -3.767 1.00 0.00 S ATOM 0 H CYS A 32 -3.939 2.010 -0.656 1.00 0.00 H new ATOM 0 HA CYS A 32 -5.872 3.299 -2.428 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.817 1.085 -2.723 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.969 1.460 -3.989 1.00 0.00 H new ATOM 446 N GLN A 33 -6.300 0.360 -1.044 1.00 0.00 N ATOM 447 CA GLN A 33 -7.278 -0.691 -0.789 1.00 0.00 C ATOM 448 C GLN A 33 -8.539 -0.117 -0.151 1.00 0.00 C ATOM 449 O GLN A 33 -9.651 -0.550 -0.452 1.00 0.00 O ATOM 450 CB GLN A 33 -6.678 -1.767 0.117 1.00 0.00 C ATOM 451 CG GLN A 33 -5.592 -2.592 -0.555 1.00 0.00 C ATOM 452 CD GLN A 33 -5.383 -3.936 0.113 1.00 0.00 C ATOM 453 OE1 GLN A 33 -6.293 -4.763 0.170 1.00 0.00 O ATOM 454 NE2 GLN A 33 -4.178 -4.163 0.624 1.00 0.00 N ATOM 0 H GLN A 33 -5.444 0.282 -0.495 1.00 0.00 H new ATOM 0 HA GLN A 33 -7.548 -1.141 -1.744 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -6.264 -1.292 1.006 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -7.473 -2.433 0.452 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -5.854 -2.748 -1.601 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -4.656 -2.034 -0.541 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -3.452 -3.450 0.555 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -3.979 -5.051 1.086 1.00 0.00 H new ATOM 463 N ALA A 34 -8.358 0.859 0.732 1.00 0.00 N ATOM 464 CA ALA A 34 -9.481 1.493 1.412 1.00 0.00 C ATOM 465 C ALA A 34 -10.119 2.564 0.534 1.00 0.00 C ATOM 466 O ALA A 34 -11.343 2.681 0.474 1.00 0.00 O ATOM 467 CB ALA A 34 -9.027 2.093 2.734 1.00 0.00 C ATOM 0 H ALA A 34 -7.444 1.228 0.994 1.00 0.00 H new ATOM 0 HA ALA A 34 -10.232 0.729 1.612 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -9.876 2.563 3.231 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -8.624 1.306 3.371 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -8.256 2.841 2.548 1.00 0.00 H new ATOM 473 N GLU A 35 -9.283 3.344 -0.143 1.00 0.00 N ATOM 474 CA GLU A 35 -9.767 4.407 -1.016 1.00 0.00 C ATOM 475 C GLU A 35 -10.299 3.834 -2.327 1.00 0.00 C ATOM 476 O GLU A 35 -10.987 4.520 -3.082 1.00 0.00 O ATOM 477 CB GLU A 35 -8.650 5.412 -1.302 1.00 0.00 C ATOM 478 CG GLU A 35 -8.245 6.233 -0.089 1.00 0.00 C ATOM 479 CD GLU A 35 -7.140 7.224 -0.398 1.00 0.00 C ATOM 480 OE1 GLU A 35 -5.955 6.851 -0.274 1.00 0.00 O ATOM 481 OE2 GLU A 35 -7.461 8.374 -0.764 1.00 0.00 O ATOM 0 H GLU A 35 -8.267 3.260 -0.104 1.00 0.00 H new ATOM 0 HA GLU A 35 -10.583 4.918 -0.505 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -7.777 4.876 -1.675 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -8.973 6.086 -2.095 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -9.115 6.771 0.288 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -7.915 5.563 0.705 1.00 0.00 H new ATOM 488 N ASN A 36 -9.973 2.573 -2.590 1.00 0.00 N ATOM 489 CA ASN A 36 -10.416 1.907 -3.810 1.00 0.00 C ATOM 490 C ASN A 36 -9.690 2.467 -5.029 1.00 0.00 C ATOM 491 O ASN A 36 -10.286 2.651 -6.091 1.00 0.00 O ATOM 492 CB ASN A 36 -11.928 2.069 -3.984 1.00 0.00 C ATOM 493 CG ASN A 36 -12.543 0.933 -4.777 1.00 0.00 C ATOM 494 OD1 ASN A 36 -13.542 0.279 -4.196 1.00 0.00 O flip ATOM 495 ND2 ASN A 36 -12.126 0.647 -5.900 1.00 0.00 N flip ATOM 0 H ASN A 36 -9.404 1.992 -1.975 1.00 0.00 H new ATOM 0 HA ASN A 36 -10.178 0.847 -3.723 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -12.400 2.121 -3.003 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -12.134 3.013 -4.488 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -11.356 1.177 -6.308 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -12.551 -0.119 -6.422 1.00 0.00 H new ATOM 502 N LYS A 37 -8.398 2.736 -4.870 1.00 0.00 N ATOM 503 CA LYS A 37 -7.588 3.273 -5.957 1.00 0.00 C ATOM 504 C LYS A 37 -6.497 2.286 -6.361 1.00 0.00 C ATOM 505 O LYS A 37 -5.444 2.683 -6.858 1.00 0.00 O ATOM 506 CB LYS A 37 -6.959 4.604 -5.542 1.00 0.00 C ATOM 507 CG LYS A 37 -7.975 5.661 -5.146 1.00 0.00 C ATOM 508 CD LYS A 37 -8.649 6.270 -6.364 1.00 0.00 C ATOM 509 CE LYS A 37 -9.923 7.010 -5.985 1.00 0.00 C ATOM 510 NZ LYS A 37 -10.467 7.798 -7.125 1.00 0.00 N ATOM 0 H LYS A 37 -7.889 2.591 -3.998 1.00 0.00 H new ATOM 0 HA LYS A 37 -8.239 3.438 -6.815 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.283 4.431 -4.705 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.355 4.983 -6.366 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.729 5.217 -4.496 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.481 6.445 -4.572 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -7.961 6.957 -6.856 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -8.883 5.484 -7.082 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.672 6.294 -5.648 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.720 7.677 -5.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.335 8.287 -6.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -9.762 8.499 -7.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -10.685 7.159 -7.916 1.00 0.00 H new ATOM 524 N GLN A 38 -6.759 1.001 -6.146 1.00 0.00 N ATOM 525 CA GLN A 38 -5.798 -0.041 -6.489 1.00 0.00 C ATOM 526 C GLN A 38 -5.353 0.086 -7.942 1.00 0.00 C ATOM 527 O GLN A 38 -4.164 -0.005 -8.246 1.00 0.00 O ATOM 528 CB GLN A 38 -6.407 -1.424 -6.249 1.00 0.00 C ATOM 529 CG GLN A 38 -6.918 -1.626 -4.831 1.00 0.00 C ATOM 530 CD GLN A 38 -8.095 -2.578 -4.766 1.00 0.00 C ATOM 531 OE1 GLN A 38 -8.068 -3.659 -5.355 1.00 0.00 O ATOM 532 NE2 GLN A 38 -9.139 -2.181 -4.047 1.00 0.00 N ATOM 0 H GLN A 38 -7.627 0.657 -5.736 1.00 0.00 H new ATOM 0 HA GLN A 38 -4.924 0.080 -5.849 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -7.230 -1.576 -6.948 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -5.658 -2.185 -6.468 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -6.110 -2.010 -4.209 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.211 -0.663 -4.414 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -9.119 -1.277 -3.575 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -9.961 -2.780 -3.967 1.00 0.00 H new ATOM 541 N GLU A 39 -6.315 0.297 -8.834 1.00 0.00 N ATOM 542 CA GLU A 39 -6.020 0.435 -10.256 1.00 0.00 C ATOM 543 C GLU A 39 -4.786 1.306 -10.474 1.00 0.00 C ATOM 544 O GLU A 39 -4.017 1.088 -11.409 1.00 0.00 O ATOM 545 CB GLU A 39 -7.219 1.037 -10.992 1.00 0.00 C ATOM 546 CG GLU A 39 -7.266 0.685 -12.469 1.00 0.00 C ATOM 547 CD GLU A 39 -7.406 -0.805 -12.710 1.00 0.00 C ATOM 548 OE1 GLU A 39 -8.492 -1.352 -12.425 1.00 0.00 O ATOM 549 OE2 GLU A 39 -6.431 -1.425 -13.183 1.00 0.00 O ATOM 0 H GLU A 39 -7.304 0.376 -8.598 1.00 0.00 H new ATOM 0 HA GLU A 39 -5.818 -0.558 -10.657 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -8.137 0.693 -10.516 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -7.192 2.122 -10.886 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -8.103 1.205 -12.936 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -6.358 1.044 -12.953 1.00 0.00 H new ATOM 556 N ASP A 40 -4.606 2.293 -9.603 1.00 0.00 N ATOM 557 CA ASP A 40 -3.466 3.198 -9.699 1.00 0.00 C ATOM 558 C ASP A 40 -2.250 2.617 -8.984 1.00 0.00 C ATOM 559 O ASP A 40 -1.120 2.742 -9.457 1.00 0.00 O ATOM 560 CB ASP A 40 -3.819 4.562 -9.105 1.00 0.00 C ATOM 561 CG ASP A 40 -4.871 5.292 -9.917 1.00 0.00 C ATOM 562 OD1 ASP A 40 -5.875 4.655 -10.298 1.00 0.00 O ATOM 563 OD2 ASP A 40 -4.690 6.502 -10.171 1.00 0.00 O ATOM 0 H ASP A 40 -5.234 2.487 -8.823 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.220 3.323 -10.754 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.179 4.429 -8.085 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -2.919 5.174 -9.048 1.00 0.00 H new ATOM 568 N CYS A 41 -2.489 1.983 -7.841 1.00 0.00 N ATOM 569 CA CYS A 41 -1.415 1.384 -7.058 1.00 0.00 C ATOM 570 C CYS A 41 -0.652 0.352 -7.883 1.00 0.00 C ATOM 571 O CYS A 41 -1.038 -0.815 -7.949 1.00 0.00 O ATOM 572 CB CYS A 41 -1.978 0.729 -5.796 1.00 0.00 C ATOM 573 SG CYS A 41 -0.814 0.689 -4.395 1.00 0.00 S ATOM 0 H CYS A 41 -3.418 1.871 -7.436 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.724 2.176 -6.770 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.877 1.265 -5.492 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.280 -0.291 -6.033 1.00 0.00 H new ATOM 578 N VAL A 42 0.435 0.790 -8.511 1.00 0.00 N ATOM 579 CA VAL A 42 1.254 -0.096 -9.331 1.00 0.00 C ATOM 580 C VAL A 42 2.593 -0.383 -8.661 1.00 0.00 C ATOM 581 O VAL A 42 2.912 0.188 -7.618 1.00 0.00 O ATOM 582 CB VAL A 42 1.509 0.507 -10.725 1.00 0.00 C ATOM 583 CG1 VAL A 42 0.203 0.651 -11.492 1.00 0.00 C ATOM 584 CG2 VAL A 42 2.217 1.847 -10.605 1.00 0.00 C ATOM 0 H VAL A 42 0.769 1.753 -8.468 1.00 0.00 H new ATOM 0 HA VAL A 42 0.699 -1.028 -9.442 1.00 0.00 H new ATOM 0 HB VAL A 42 2.156 -0.171 -11.281 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.403 1.079 -12.474 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -0.259 -0.329 -11.610 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.472 1.307 -10.942 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.389 2.258 -11.600 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.598 2.535 -10.030 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.173 1.710 -10.099 1.00 0.00 H new ATOM 594 N VAL A 43 3.373 -1.271 -9.267 1.00 0.00 N ATOM 595 CA VAL A 43 4.680 -1.634 -8.731 1.00 0.00 C ATOM 596 C VAL A 43 5.799 -0.924 -9.484 1.00 0.00 C ATOM 597 O VAL A 43 6.028 -1.182 -10.665 1.00 0.00 O ATOM 598 CB VAL A 43 4.913 -3.155 -8.800 1.00 0.00 C ATOM 599 CG1 VAL A 43 6.303 -3.506 -8.292 1.00 0.00 C ATOM 600 CG2 VAL A 43 3.844 -3.894 -8.008 1.00 0.00 C ATOM 0 H VAL A 43 3.123 -1.753 -10.130 1.00 0.00 H new ATOM 0 HA VAL A 43 4.692 -1.320 -7.687 1.00 0.00 H new ATOM 0 HB VAL A 43 4.843 -3.469 -9.841 1.00 0.00 H new ATOM 0 HG11 VAL A 43 6.449 -4.585 -8.348 1.00 0.00 H new ATOM 0 HG12 VAL A 43 7.052 -3.006 -8.906 1.00 0.00 H new ATOM 0 HG13 VAL A 43 6.405 -3.180 -7.257 1.00 0.00 H new ATOM 0 HG21 VAL A 43 4.024 -4.967 -8.068 1.00 0.00 H new ATOM 0 HG22 VAL A 43 3.879 -3.577 -6.966 1.00 0.00 H new ATOM 0 HG23 VAL A 43 2.862 -3.667 -8.423 1.00 0.00 H new ATOM 610 N VAL A 44 6.496 -0.028 -8.791 1.00 0.00 N ATOM 611 CA VAL A 44 7.594 0.718 -9.393 1.00 0.00 C ATOM 612 C VAL A 44 8.943 0.171 -8.942 1.00 0.00 C ATOM 613 O VAL A 44 9.283 0.225 -7.760 1.00 0.00 O ATOM 614 CB VAL A 44 7.515 2.215 -9.039 1.00 0.00 C ATOM 615 CG1 VAL A 44 7.396 2.403 -7.535 1.00 0.00 C ATOM 616 CG2 VAL A 44 8.729 2.955 -9.582 1.00 0.00 C ATOM 0 H VAL A 44 6.319 0.198 -7.812 1.00 0.00 H new ATOM 0 HA VAL A 44 7.501 0.602 -10.473 1.00 0.00 H new ATOM 0 HB VAL A 44 6.623 2.634 -9.505 1.00 0.00 H new ATOM 0 HG11 VAL A 44 7.341 3.467 -7.305 1.00 0.00 H new ATOM 0 HG12 VAL A 44 6.494 1.907 -7.177 1.00 0.00 H new ATOM 0 HG13 VAL A 44 8.267 1.970 -7.044 1.00 0.00 H new ATOM 0 HG21 VAL A 44 8.657 4.011 -9.323 1.00 0.00 H new ATOM 0 HG22 VAL A 44 9.636 2.535 -9.146 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.765 2.849 -10.666 1.00 0.00 H new ATOM 626 N TRP A 45 9.708 -0.356 -9.891 1.00 0.00 N ATOM 627 CA TRP A 45 11.023 -0.914 -9.592 1.00 0.00 C ATOM 628 C TRP A 45 12.104 0.157 -9.691 1.00 0.00 C ATOM 629 O TRP A 45 11.997 1.088 -10.487 1.00 0.00 O ATOM 630 CB TRP A 45 11.340 -2.066 -10.546 1.00 0.00 C ATOM 631 CG TRP A 45 10.446 -3.254 -10.360 1.00 0.00 C ATOM 632 CD1 TRP A 45 10.730 -4.393 -9.661 1.00 0.00 C ATOM 633 CD2 TRP A 45 9.123 -3.422 -10.884 1.00 0.00 C ATOM 634 NE1 TRP A 45 9.663 -5.258 -9.718 1.00 0.00 N ATOM 635 CE2 TRP A 45 8.665 -4.685 -10.461 1.00 0.00 C ATOM 636 CE3 TRP A 45 8.281 -2.627 -11.665 1.00 0.00 C ATOM 637 CZ2 TRP A 45 7.404 -5.170 -10.797 1.00 0.00 C ATOM 638 CZ3 TRP A 45 7.030 -3.109 -11.998 1.00 0.00 C ATOM 639 CH2 TRP A 45 6.600 -4.370 -11.564 1.00 0.00 C ATOM 0 H TRP A 45 9.441 -0.409 -10.874 1.00 0.00 H new ATOM 0 HA TRP A 45 11.006 -1.293 -8.570 1.00 0.00 H new ATOM 0 HB2 TRP A 45 11.253 -1.712 -11.573 1.00 0.00 H new ATOM 0 HB3 TRP A 45 12.376 -2.373 -10.401 1.00 0.00 H new ATOM 0 HD1 TRP A 45 11.656 -4.586 -9.140 1.00 0.00 H new ATOM 0 HE1 TRP A 45 9.621 -6.177 -9.278 1.00 0.00 H new ATOM 0 HE3 TRP A 45 8.602 -1.653 -12.003 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 7.072 -6.142 -10.465 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 6.372 -2.503 -12.603 1.00 0.00 H new ATOM 0 HH2 TRP A 45 5.615 -4.718 -11.840 1.00 0.00 H new ATOM 650 N GLY A 46 13.145 0.017 -8.876 1.00 0.00 N ATOM 651 CA GLY A 46 14.231 0.981 -8.888 1.00 0.00 C ATOM 652 C GLY A 46 15.543 0.369 -9.338 1.00 0.00 C ATOM 653 O GLY A 46 15.690 -0.852 -9.360 1.00 0.00 O ATOM 0 H GLY A 46 13.256 -0.746 -8.208 1.00 0.00 H new ATOM 0 HA2 GLY A 46 13.973 1.807 -9.551 1.00 0.00 H new ATOM 0 HA3 GLY A 46 14.352 1.400 -7.889 1.00 0.00 H new ATOM 657 N GLU A 47 16.498 1.221 -9.699 1.00 0.00 N ATOM 658 CA GLU A 47 17.803 0.756 -10.153 1.00 0.00 C ATOM 659 C GLU A 47 18.464 -0.126 -9.097 1.00 0.00 C ATOM 660 O GLU A 47 19.264 -1.005 -9.419 1.00 0.00 O ATOM 661 CB GLU A 47 18.708 1.946 -10.478 1.00 0.00 C ATOM 662 CG GLU A 47 18.360 2.637 -11.786 1.00 0.00 C ATOM 663 CD GLU A 47 18.950 1.933 -12.992 1.00 0.00 C ATOM 664 OE1 GLU A 47 19.219 0.718 -12.899 1.00 0.00 O ATOM 665 OE2 GLU A 47 19.143 2.600 -14.031 1.00 0.00 O ATOM 0 H GLU A 47 16.392 2.235 -9.686 1.00 0.00 H new ATOM 0 HA GLU A 47 17.655 0.164 -11.056 1.00 0.00 H new ATOM 0 HB2 GLU A 47 18.646 2.671 -9.666 1.00 0.00 H new ATOM 0 HB3 GLU A 47 19.742 1.604 -10.522 1.00 0.00 H new ATOM 0 HG2 GLU A 47 17.276 2.683 -11.891 1.00 0.00 H new ATOM 0 HG3 GLU A 47 18.721 3.665 -11.757 1.00 0.00 H new ATOM 672 N CYS A 48 18.124 0.115 -7.836 1.00 0.00 N ATOM 673 CA CYS A 48 18.683 -0.655 -6.732 1.00 0.00 C ATOM 674 C CYS A 48 18.051 -2.041 -6.660 1.00 0.00 C ATOM 675 O CYS A 48 18.296 -2.799 -5.723 1.00 0.00 O ATOM 676 CB CYS A 48 18.471 0.084 -5.409 1.00 0.00 C ATOM 677 SG CYS A 48 16.721 0.307 -4.954 1.00 0.00 S ATOM 0 H CYS A 48 17.463 0.838 -7.553 1.00 0.00 H new ATOM 0 HA CYS A 48 19.752 -0.772 -6.908 1.00 0.00 H new ATOM 0 HB2 CYS A 48 18.975 -0.465 -4.614 1.00 0.00 H new ATOM 0 HB3 CYS A 48 18.947 1.063 -5.472 1.00 0.00 H new ATOM 682 N ASN A 49 17.236 -2.366 -7.659 1.00 0.00 N ATOM 683 CA ASN A 49 16.567 -3.661 -7.709 1.00 0.00 C ATOM 684 C ASN A 49 15.590 -3.815 -6.548 1.00 0.00 C ATOM 685 O ASN A 49 15.630 -4.805 -5.816 1.00 0.00 O ATOM 686 CB ASN A 49 17.598 -4.792 -7.677 1.00 0.00 C ATOM 687 CG ASN A 49 18.035 -5.216 -9.066 1.00 0.00 C ATOM 688 OD1 ASN A 49 17.452 -6.121 -9.663 1.00 0.00 O ATOM 689 ND2 ASN A 49 19.067 -4.562 -9.587 1.00 0.00 N ATOM 0 H ASN A 49 17.023 -1.751 -8.444 1.00 0.00 H new ATOM 0 HA ASN A 49 16.005 -3.716 -8.642 1.00 0.00 H new ATOM 0 HB2 ASN A 49 18.470 -4.469 -7.108 1.00 0.00 H new ATOM 0 HB3 ASN A 49 17.176 -5.650 -7.154 1.00 0.00 H new ATOM 0 HD21 ASN A 49 19.406 -4.803 -10.518 1.00 0.00 H new ATOM 0 HD22 ASN A 49 19.520 -3.818 -9.056 1.00 0.00 H new ATOM 696 N HIS A 50 14.713 -2.830 -6.385 1.00 0.00 N ATOM 697 CA HIS A 50 13.724 -2.856 -5.313 1.00 0.00 C ATOM 698 C HIS A 50 12.370 -2.361 -5.811 1.00 0.00 C ATOM 699 O HIS A 50 12.266 -1.274 -6.380 1.00 0.00 O ATOM 700 CB HIS A 50 14.193 -1.999 -4.137 1.00 0.00 C ATOM 701 CG HIS A 50 15.291 -2.629 -3.336 1.00 0.00 C ATOM 702 ND1 HIS A 50 16.158 -1.904 -2.547 1.00 0.00 N ATOM 703 CD2 HIS A 50 15.659 -3.925 -3.205 1.00 0.00 C ATOM 704 CE1 HIS A 50 17.013 -2.726 -1.966 1.00 0.00 C ATOM 705 NE2 HIS A 50 16.731 -3.959 -2.348 1.00 0.00 N ATOM 0 H HIS A 50 14.667 -2.004 -6.981 1.00 0.00 H new ATOM 0 HA HIS A 50 13.613 -3.888 -4.979 1.00 0.00 H new ATOM 0 HB2 HIS A 50 14.537 -1.036 -4.514 1.00 0.00 H new ATOM 0 HB3 HIS A 50 13.345 -1.800 -3.482 1.00 0.00 H new ATOM 0 HD2 HIS A 50 15.196 -4.774 -3.685 1.00 0.00 H new ATOM 0 HE1 HIS A 50 17.808 -2.439 -1.293 1.00 0.00 H new ATOM 0 HE2 HIS A 50 17.229 -4.799 -2.054 1.00 0.00 H new ATOM 713 N SER A 51 11.334 -3.165 -5.593 1.00 0.00 N ATOM 714 CA SER A 51 9.987 -2.811 -6.024 1.00 0.00 C ATOM 715 C SER A 51 9.219 -2.127 -4.897 1.00 0.00 C ATOM 716 O SER A 51 9.291 -2.541 -3.740 1.00 0.00 O ATOM 717 CB SER A 51 9.232 -4.058 -6.488 1.00 0.00 C ATOM 718 OG SER A 51 9.001 -4.945 -5.407 1.00 0.00 O ATOM 0 H SER A 51 11.402 -4.066 -5.120 1.00 0.00 H new ATOM 0 HA SER A 51 10.070 -2.115 -6.859 1.00 0.00 H new ATOM 0 HB2 SER A 51 8.281 -3.767 -6.933 1.00 0.00 H new ATOM 0 HB3 SER A 51 9.805 -4.566 -7.264 1.00 0.00 H new ATOM 0 HG SER A 51 8.516 -5.733 -5.729 1.00 0.00 H new ATOM 724 N PHE A 52 8.483 -1.076 -5.244 1.00 0.00 N ATOM 725 CA PHE A 52 7.701 -0.333 -4.263 1.00 0.00 C ATOM 726 C PHE A 52 6.386 0.150 -4.868 1.00 0.00 C ATOM 727 O PHE A 52 6.143 -0.013 -6.064 1.00 0.00 O ATOM 728 CB PHE A 52 8.503 0.861 -3.739 1.00 0.00 C ATOM 729 CG PHE A 52 9.772 0.469 -3.037 1.00 0.00 C ATOM 730 CD1 PHE A 52 9.752 0.078 -1.708 1.00 0.00 C ATOM 731 CD2 PHE A 52 10.984 0.492 -3.707 1.00 0.00 C ATOM 732 CE1 PHE A 52 10.918 -0.282 -1.060 1.00 0.00 C ATOM 733 CE2 PHE A 52 12.154 0.133 -3.064 1.00 0.00 C ATOM 734 CZ PHE A 52 12.121 -0.256 -1.739 1.00 0.00 C ATOM 0 H PHE A 52 8.412 -0.720 -6.197 1.00 0.00 H new ATOM 0 HA PHE A 52 7.475 -1.003 -3.433 1.00 0.00 H new ATOM 0 HB2 PHE A 52 8.747 1.519 -4.573 1.00 0.00 H new ATOM 0 HB3 PHE A 52 7.880 1.434 -3.053 1.00 0.00 H new ATOM 0 HD1 PHE A 52 8.814 0.054 -1.172 1.00 0.00 H new ATOM 0 HD2 PHE A 52 11.015 0.794 -4.743 1.00 0.00 H new ATOM 0 HE1 PHE A 52 10.889 -0.584 -0.023 1.00 0.00 H new ATOM 0 HE2 PHE A 52 13.093 0.157 -3.597 1.00 0.00 H new ATOM 0 HZ PHE A 52 13.033 -0.539 -1.235 1.00 0.00 H new ATOM 744 N HIS A 53 5.540 0.744 -4.032 1.00 0.00 N ATOM 745 CA HIS A 53 4.249 1.251 -4.483 1.00 0.00 C ATOM 746 C HIS A 53 4.391 2.648 -5.079 1.00 0.00 C ATOM 747 O HIS A 53 4.660 3.613 -4.365 1.00 0.00 O ATOM 748 CB HIS A 53 3.254 1.277 -3.323 1.00 0.00 C ATOM 749 CG HIS A 53 2.820 -0.084 -2.874 1.00 0.00 C ATOM 750 ND1 HIS A 53 2.864 -0.493 -1.558 1.00 0.00 N ATOM 751 CD2 HIS A 53 2.329 -1.133 -3.576 1.00 0.00 C ATOM 752 CE1 HIS A 53 2.421 -1.734 -1.469 1.00 0.00 C ATOM 753 NE2 HIS A 53 2.090 -2.146 -2.680 1.00 0.00 N ATOM 0 H HIS A 53 5.725 0.886 -3.039 1.00 0.00 H new ATOM 0 HA HIS A 53 3.875 0.582 -5.258 1.00 0.00 H new ATOM 0 HB2 HIS A 53 3.705 1.802 -2.481 1.00 0.00 H new ATOM 0 HB3 HIS A 53 2.376 1.849 -3.622 1.00 0.00 H new ATOM 0 HD2 HIS A 53 2.157 -1.167 -4.642 1.00 0.00 H new ATOM 0 HE1 HIS A 53 2.343 -2.313 -0.561 1.00 0.00 H new ATOM 0 HE2 HIS A 53 1.717 -3.067 -2.912 1.00 0.00 H new ATOM 761 N ASN A 54 4.211 2.748 -6.392 1.00 0.00 N ATOM 762 CA ASN A 54 4.321 4.027 -7.084 1.00 0.00 C ATOM 763 C ASN A 54 3.741 5.155 -6.236 1.00 0.00 C ATOM 764 O ASN A 54 4.298 6.252 -6.178 1.00 0.00 O ATOM 765 CB ASN A 54 3.600 3.965 -8.432 1.00 0.00 C ATOM 766 CG ASN A 54 2.132 4.326 -8.320 1.00 0.00 C ATOM 767 OD1 ASN A 54 1.358 3.463 -7.671 1.00 0.00 O flip ATOM 768 ND2 ASN A 54 1.698 5.368 -8.811 1.00 0.00 N flip ATOM 0 H ASN A 54 3.988 1.958 -6.998 1.00 0.00 H new ATOM 0 HA ASN A 54 5.378 4.230 -7.254 1.00 0.00 H new ATOM 0 HB2 ASN A 54 4.086 4.644 -9.132 1.00 0.00 H new ATOM 0 HB3 ASN A 54 3.694 2.961 -8.845 1.00 0.00 H new ATOM 0 HD21 ASN A 54 2.329 6.002 -9.301 1.00 0.00 H new ATOM 0 HD22 ASN A 54 0.708 5.597 -8.728 1.00 0.00 H new ATOM 775 N CYS A 55 2.619 4.878 -5.579 1.00 0.00 N ATOM 776 CA CYS A 55 1.963 5.868 -4.734 1.00 0.00 C ATOM 777 C CYS A 55 2.801 6.167 -3.495 1.00 0.00 C ATOM 778 O CYS A 55 3.038 7.327 -3.156 1.00 0.00 O ATOM 779 CB CYS A 55 0.576 5.376 -4.319 1.00 0.00 C ATOM 780 SG CYS A 55 0.590 3.802 -3.401 1.00 0.00 S ATOM 0 H CYS A 55 2.145 3.975 -5.616 1.00 0.00 H new ATOM 0 HA CYS A 55 1.857 6.788 -5.310 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.101 6.139 -3.703 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -0.038 5.258 -5.212 1.00 0.00 H new ATOM 785 N CYS A 56 3.248 5.112 -2.821 1.00 0.00 N ATOM 786 CA CYS A 56 4.059 5.259 -1.619 1.00 0.00 C ATOM 787 C CYS A 56 5.384 5.946 -1.938 1.00 0.00 C ATOM 788 O CYS A 56 5.690 7.009 -1.398 1.00 0.00 O ATOM 789 CB CYS A 56 4.321 3.892 -0.984 1.00 0.00 C ATOM 790 SG CYS A 56 2.818 3.044 -0.401 1.00 0.00 S ATOM 0 H CYS A 56 3.062 4.145 -3.088 1.00 0.00 H new ATOM 0 HA CYS A 56 3.508 5.880 -0.913 1.00 0.00 H new ATOM 0 HB2 CYS A 56 4.825 3.256 -1.711 1.00 0.00 H new ATOM 0 HB3 CYS A 56 5.003 4.018 -0.144 1.00 0.00 H new ATOM 795 N MET A 57 6.166 5.330 -2.819 1.00 0.00 N ATOM 796 CA MET A 57 7.458 5.883 -3.211 1.00 0.00 C ATOM 797 C MET A 57 7.380 7.400 -3.352 1.00 0.00 C ATOM 798 O MET A 57 8.214 8.126 -2.812 1.00 0.00 O ATOM 799 CB MET A 57 7.925 5.260 -4.528 1.00 0.00 C ATOM 800 CG MET A 57 9.431 5.080 -4.614 1.00 0.00 C ATOM 801 SD MET A 57 10.336 6.579 -4.185 1.00 0.00 S ATOM 802 CE MET A 57 11.453 5.954 -2.933 1.00 0.00 C ATOM 0 H MET A 57 5.928 4.449 -3.275 1.00 0.00 H new ATOM 0 HA MET A 57 8.179 5.645 -2.429 1.00 0.00 H new ATOM 0 HB2 MET A 57 7.444 4.290 -4.652 1.00 0.00 H new ATOM 0 HB3 MET A 57 7.595 5.888 -5.355 1.00 0.00 H new ATOM 0 HG2 MET A 57 9.735 4.273 -3.947 1.00 0.00 H new ATOM 0 HG3 MET A 57 9.699 4.775 -5.626 1.00 0.00 H new ATOM 0 HE1 MET A 57 12.175 6.728 -2.670 1.00 0.00 H new ATOM 0 HE2 MET A 57 10.885 5.672 -2.047 1.00 0.00 H new ATOM 0 HE3 MET A 57 11.981 5.082 -3.319 1.00 0.00 H new ATOM 812 N SER A 58 6.373 7.871 -4.080 1.00 0.00 N ATOM 813 CA SER A 58 6.189 9.301 -4.296 1.00 0.00 C ATOM 814 C SER A 58 5.962 10.025 -2.972 1.00 0.00 C ATOM 815 O SER A 58 6.376 11.172 -2.799 1.00 0.00 O ATOM 816 CB SER A 58 5.007 9.549 -5.235 1.00 0.00 C ATOM 817 OG SER A 58 5.287 9.078 -6.542 1.00 0.00 O ATOM 0 H SER A 58 5.672 7.283 -4.530 1.00 0.00 H new ATOM 0 HA SER A 58 7.096 9.694 -4.755 1.00 0.00 H new ATOM 0 HB2 SER A 58 4.119 9.049 -4.847 1.00 0.00 H new ATOM 0 HB3 SER A 58 4.783 10.615 -5.269 1.00 0.00 H new ATOM 0 HG SER A 58 5.023 8.137 -6.614 1.00 0.00 H new ATOM 823 N LEU A 59 5.301 9.347 -2.040 1.00 0.00 N ATOM 824 CA LEU A 59 5.017 9.923 -0.731 1.00 0.00 C ATOM 825 C LEU A 59 6.244 9.854 0.172 1.00 0.00 C ATOM 826 O LEU A 59 6.443 10.711 1.033 1.00 0.00 O ATOM 827 CB LEU A 59 3.844 9.194 -0.074 1.00 0.00 C ATOM 828 CG LEU A 59 2.511 9.257 -0.820 1.00 0.00 C ATOM 829 CD1 LEU A 59 1.568 8.173 -0.322 1.00 0.00 C ATOM 830 CD2 LEU A 59 1.877 10.631 -0.664 1.00 0.00 C ATOM 0 H LEU A 59 4.952 8.397 -2.167 1.00 0.00 H new ATOM 0 HA LEU A 59 4.751 10.971 -0.873 1.00 0.00 H new ATOM 0 HB2 LEU A 59 4.118 8.146 0.052 1.00 0.00 H new ATOM 0 HB3 LEU A 59 3.699 9.607 0.924 1.00 0.00 H new ATOM 0 HG LEU A 59 2.701 9.085 -1.879 1.00 0.00 H new ATOM 0 HD11 LEU A 59 0.625 8.234 -0.865 1.00 0.00 H new ATOM 0 HD12 LEU A 59 2.019 7.194 -0.487 1.00 0.00 H new ATOM 0 HD13 LEU A 59 1.383 8.313 0.743 1.00 0.00 H new ATOM 0 HD21 LEU A 59 0.929 10.657 -1.201 1.00 0.00 H new ATOM 0 HD22 LEU A 59 1.701 10.833 0.393 1.00 0.00 H new ATOM 0 HD23 LEU A 59 2.546 11.389 -1.071 1.00 0.00 H new ATOM 842 N TRP A 60 7.065 8.830 -0.032 1.00 0.00 N ATOM 843 CA TRP A 60 8.275 8.650 0.763 1.00 0.00 C ATOM 844 C TRP A 60 9.318 9.706 0.413 1.00 0.00 C ATOM 845 O TRP A 60 9.948 10.287 1.296 1.00 0.00 O ATOM 846 CB TRP A 60 8.852 7.251 0.541 1.00 0.00 C ATOM 847 CG TRP A 60 10.222 7.075 1.123 1.00 0.00 C ATOM 848 CD1 TRP A 60 11.414 7.262 0.485 1.00 0.00 C ATOM 849 CD2 TRP A 60 10.539 6.675 2.461 1.00 0.00 C ATOM 850 NE1 TRP A 60 12.454 7.002 1.345 1.00 0.00 N ATOM 851 CE2 TRP A 60 11.944 6.641 2.563 1.00 0.00 C ATOM 852 CE3 TRP A 60 9.774 6.344 3.583 1.00 0.00 C ATOM 853 CZ2 TRP A 60 12.596 6.288 3.742 1.00 0.00 C ATOM 854 CZ3 TRP A 60 10.422 5.994 4.751 1.00 0.00 C ATOM 855 CH2 TRP A 60 11.821 5.968 4.824 1.00 0.00 C ATOM 0 H TRP A 60 6.915 8.112 -0.741 1.00 0.00 H new ATOM 0 HA TRP A 60 8.010 8.763 1.814 1.00 0.00 H new ATOM 0 HB2 TRP A 60 8.180 6.514 0.982 1.00 0.00 H new ATOM 0 HB3 TRP A 60 8.891 7.047 -0.529 1.00 0.00 H new ATOM 0 HD1 TRP A 60 11.524 7.569 -0.545 1.00 0.00 H new ATOM 0 HE1 TRP A 60 13.445 7.067 1.113 1.00 0.00 H new ATOM 0 HE3 TRP A 60 8.695 6.362 3.537 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 13.674 6.267 3.800 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 9.840 5.736 5.624 1.00 0.00 H new ATOM 0 HH2 TRP A 60 12.297 5.690 5.753 1.00 0.00 H new ATOM 866 N VAL A 61 9.496 9.949 -0.882 1.00 0.00 N ATOM 867 CA VAL A 61 10.462 10.936 -1.348 1.00 0.00 C ATOM 868 C VAL A 61 10.210 12.297 -0.709 1.00 0.00 C ATOM 869 O VAL A 61 11.129 13.102 -0.552 1.00 0.00 O ATOM 870 CB VAL A 61 10.418 11.085 -2.881 1.00 0.00 C ATOM 871 CG1 VAL A 61 10.867 9.798 -3.555 1.00 0.00 C ATOM 872 CG2 VAL A 61 9.020 11.476 -3.337 1.00 0.00 C ATOM 0 H VAL A 61 8.984 9.476 -1.626 1.00 0.00 H new ATOM 0 HA VAL A 61 11.448 10.577 -1.053 1.00 0.00 H new ATOM 0 HB VAL A 61 11.106 11.879 -3.172 1.00 0.00 H new ATOM 0 HG11 VAL A 61 10.829 9.922 -4.637 1.00 0.00 H new ATOM 0 HG12 VAL A 61 11.888 9.565 -3.252 1.00 0.00 H new ATOM 0 HG13 VAL A 61 10.206 8.983 -3.260 1.00 0.00 H new ATOM 0 HG21 VAL A 61 9.006 11.577 -4.422 1.00 0.00 H new ATOM 0 HG22 VAL A 61 8.310 10.706 -3.035 1.00 0.00 H new ATOM 0 HG23 VAL A 61 8.741 12.426 -2.881 1.00 0.00 H new ATOM 882 N LYS A 62 8.958 12.549 -0.341 1.00 0.00 N ATOM 883 CA LYS A 62 8.583 13.812 0.283 1.00 0.00 C ATOM 884 C LYS A 62 9.428 14.077 1.525 1.00 0.00 C ATOM 885 O LYS A 62 9.746 15.224 1.837 1.00 0.00 O ATOM 886 CB LYS A 62 7.099 13.799 0.657 1.00 0.00 C ATOM 887 CG LYS A 62 6.170 13.930 -0.538 1.00 0.00 C ATOM 888 CD LYS A 62 4.895 14.672 -0.173 1.00 0.00 C ATOM 889 CE LYS A 62 3.868 13.741 0.453 1.00 0.00 C ATOM 890 NZ LYS A 62 2.849 14.488 1.240 1.00 0.00 N ATOM 0 H LYS A 62 8.186 11.894 -0.464 1.00 0.00 H new ATOM 0 HA LYS A 62 8.764 14.611 -0.436 1.00 0.00 H new ATOM 0 HB2 LYS A 62 6.873 12.871 1.182 1.00 0.00 H new ATOM 0 HB3 LYS A 62 6.901 14.615 1.352 1.00 0.00 H new ATOM 0 HG2 LYS A 62 6.682 14.458 -1.342 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.920 12.939 -0.916 1.00 0.00 H new ATOM 0 HD2 LYS A 62 5.128 15.478 0.522 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.473 15.133 -1.066 1.00 0.00 H new ATOM 0 HE2 LYS A 62 3.373 13.167 -0.330 1.00 0.00 H new ATOM 0 HE3 LYS A 62 4.374 13.025 1.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 2.168 13.818 1.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 3.318 15.016 2.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 2.348 15.153 0.617 1.00 0.00 H new ATOM 904 N GLN A 63 9.790 13.009 2.229 1.00 0.00 N ATOM 905 CA GLN A 63 10.599 13.128 3.436 1.00 0.00 C ATOM 906 C GLN A 63 12.008 12.592 3.202 1.00 0.00 C ATOM 907 O GLN A 63 12.993 13.222 3.584 1.00 0.00 O ATOM 908 CB GLN A 63 9.940 12.375 4.593 1.00 0.00 C ATOM 909 CG GLN A 63 8.534 12.858 4.910 1.00 0.00 C ATOM 910 CD GLN A 63 7.869 12.040 6.000 1.00 0.00 C ATOM 911 OE1 GLN A 63 7.352 10.951 5.748 1.00 0.00 O ATOM 912 NE2 GLN A 63 7.878 12.562 7.221 1.00 0.00 N ATOM 0 H GLN A 63 9.536 12.052 1.984 1.00 0.00 H new ATOM 0 HA GLN A 63 10.670 14.185 3.693 1.00 0.00 H new ATOM 0 HB2 GLN A 63 9.905 11.313 4.351 1.00 0.00 H new ATOM 0 HB3 GLN A 63 10.560 12.479 5.483 1.00 0.00 H new ATOM 0 HG2 GLN A 63 8.573 13.903 5.218 1.00 0.00 H new ATOM 0 HG3 GLN A 63 7.926 12.815 4.006 1.00 0.00 H new ATOM 0 HE21 GLN A 63 8.318 13.468 7.385 1.00 0.00 H new ATOM 0 HE22 GLN A 63 7.445 12.057 7.995 1.00 0.00 H new ATOM 921 N ASN A 64 12.095 11.425 2.572 1.00 0.00 N ATOM 922 CA ASN A 64 13.384 10.804 2.287 1.00 0.00 C ATOM 923 C ASN A 64 13.503 10.451 0.808 1.00 0.00 C ATOM 924 O ASN A 64 12.812 9.561 0.315 1.00 0.00 O ATOM 925 CB ASN A 64 13.566 9.547 3.140 1.00 0.00 C ATOM 926 CG ASN A 64 13.664 9.861 4.620 1.00 0.00 C ATOM 927 OD1 ASN A 64 12.655 10.102 5.283 1.00 0.00 O ATOM 928 ND2 ASN A 64 14.884 9.860 5.145 1.00 0.00 N ATOM 0 H ASN A 64 11.289 10.890 2.249 1.00 0.00 H new ATOM 0 HA ASN A 64 14.168 11.520 2.534 1.00 0.00 H new ATOM 0 HB2 ASN A 64 12.728 8.871 2.970 1.00 0.00 H new ATOM 0 HB3 ASN A 64 14.467 9.023 2.822 1.00 0.00 H new ATOM 0 HD21 ASN A 64 15.013 10.065 6.136 1.00 0.00 H new ATOM 0 HD22 ASN A 64 15.692 9.655 4.557 1.00 0.00 H new ATOM 935 N ASN A 65 14.385 11.155 0.106 1.00 0.00 N ATOM 936 CA ASN A 65 14.595 10.916 -1.317 1.00 0.00 C ATOM 937 C ASN A 65 15.602 9.791 -1.537 1.00 0.00 C ATOM 938 O ASN A 65 16.439 9.860 -2.436 1.00 0.00 O ATOM 939 CB ASN A 65 15.083 12.193 -2.003 1.00 0.00 C ATOM 940 CG ASN A 65 13.999 13.249 -2.098 1.00 0.00 C ATOM 941 OD1 ASN A 65 12.823 12.933 -2.279 1.00 0.00 O ATOM 942 ND2 ASN A 65 14.391 14.512 -1.976 1.00 0.00 N ATOM 0 H ASN A 65 14.966 11.896 0.499 1.00 0.00 H new ATOM 0 HA ASN A 65 13.642 10.618 -1.754 1.00 0.00 H new ATOM 0 HB2 ASN A 65 15.932 12.597 -1.452 1.00 0.00 H new ATOM 0 HB3 ASN A 65 15.439 11.951 -3.004 1.00 0.00 H new ATOM 0 HD21 ASN A 65 13.706 15.266 -2.031 1.00 0.00 H new ATOM 0 HD22 ASN A 65 15.377 14.728 -1.827 1.00 0.00 H new ATOM 949 N ARG A 66 15.513 8.755 -0.709 1.00 0.00 N ATOM 950 CA ARG A 66 16.416 7.615 -0.812 1.00 0.00 C ATOM 951 C ARG A 66 15.706 6.322 -0.422 1.00 0.00 C ATOM 952 O ARG A 66 14.942 6.287 0.544 1.00 0.00 O ATOM 953 CB ARG A 66 17.641 7.825 0.080 1.00 0.00 C ATOM 954 CG ARG A 66 18.456 9.056 -0.285 1.00 0.00 C ATOM 955 CD ARG A 66 19.354 9.489 0.862 1.00 0.00 C ATOM 956 NE ARG A 66 19.783 10.879 0.727 1.00 0.00 N ATOM 957 CZ ARG A 66 20.071 11.663 1.759 1.00 0.00 C ATOM 958 NH1 ARG A 66 19.976 11.197 2.997 1.00 0.00 N ATOM 959 NH2 ARG A 66 20.455 12.917 1.555 1.00 0.00 N ATOM 0 H ARG A 66 14.825 8.682 0.040 1.00 0.00 H new ATOM 0 HA ARG A 66 16.740 7.533 -1.850 1.00 0.00 H new ATOM 0 HB2 ARG A 66 17.315 7.910 1.117 1.00 0.00 H new ATOM 0 HB3 ARG A 66 18.281 6.945 0.018 1.00 0.00 H new ATOM 0 HG2 ARG A 66 19.064 8.844 -1.164 1.00 0.00 H new ATOM 0 HG3 ARG A 66 17.785 9.872 -0.551 1.00 0.00 H new ATOM 0 HD2 ARG A 66 18.823 9.364 1.805 1.00 0.00 H new ATOM 0 HD3 ARG A 66 20.230 8.841 0.901 1.00 0.00 H new ATOM 0 HE ARG A 66 19.866 11.269 -0.212 1.00 0.00 H new ATOM 0 HH11 ARG A 66 19.681 10.234 3.158 1.00 0.00 H new ATOM 0 HH12 ARG A 66 20.198 11.802 3.788 1.00 0.00 H new ATOM 0 HH21 ARG A 66 20.529 13.279 0.604 1.00 0.00 H new ATOM 0 HH22 ARG A 66 20.676 13.518 2.349 1.00 0.00 H new ATOM 973 N CYS A 67 15.962 5.260 -1.179 1.00 0.00 N ATOM 974 CA CYS A 67 15.348 3.965 -0.914 1.00 0.00 C ATOM 975 C CYS A 67 15.485 3.589 0.559 1.00 0.00 C ATOM 976 O CYS A 67 16.585 3.525 1.109 1.00 0.00 O ATOM 977 CB CYS A 67 15.987 2.885 -1.789 1.00 0.00 C ATOM 978 SG CYS A 67 15.132 1.278 -1.731 1.00 0.00 S ATOM 0 H CYS A 67 16.591 5.271 -1.982 1.00 0.00 H new ATOM 0 HA CYS A 67 14.288 4.038 -1.155 1.00 0.00 H new ATOM 0 HB2 CYS A 67 16.010 3.235 -2.821 1.00 0.00 H new ATOM 0 HB3 CYS A 67 17.022 2.745 -1.477 1.00 0.00 H new ATOM 983 N PRO A 68 14.342 3.333 1.213 1.00 0.00 N ATOM 984 CA PRO A 68 14.308 2.958 2.630 1.00 0.00 C ATOM 985 C PRO A 68 14.874 1.564 2.874 1.00 0.00 C ATOM 986 O PRO A 68 14.806 1.041 3.987 1.00 0.00 O ATOM 987 CB PRO A 68 12.816 2.997 2.971 1.00 0.00 C ATOM 988 CG PRO A 68 12.125 2.763 1.672 1.00 0.00 C ATOM 989 CD PRO A 68 12.996 3.390 0.620 1.00 0.00 C ATOM 0 HA PRO A 68 14.917 3.623 3.243 1.00 0.00 H new ATOM 0 HB2 PRO A 68 12.557 2.231 3.701 1.00 0.00 H new ATOM 0 HB3 PRO A 68 12.533 3.957 3.403 1.00 0.00 H new ATOM 0 HG2 PRO A 68 11.995 1.697 1.486 1.00 0.00 H new ATOM 0 HG3 PRO A 68 11.131 3.210 1.673 1.00 0.00 H new ATOM 0 HD2 PRO A 68 12.948 2.842 -0.321 1.00 0.00 H new ATOM 0 HD3 PRO A 68 12.694 4.415 0.407 1.00 0.00 H new ATOM 997 N LEU A 69 15.433 0.966 1.828 1.00 0.00 N ATOM 998 CA LEU A 69 16.013 -0.369 1.929 1.00 0.00 C ATOM 999 C LEU A 69 17.532 -0.314 1.807 1.00 0.00 C ATOM 1000 O LEU A 69 18.251 -0.931 2.594 1.00 0.00 O ATOM 1001 CB LEU A 69 15.435 -1.281 0.844 1.00 0.00 C ATOM 1002 CG LEU A 69 14.109 -1.964 1.178 1.00 0.00 C ATOM 1003 CD1 LEU A 69 13.075 -0.938 1.616 1.00 0.00 C ATOM 1004 CD2 LEU A 69 13.602 -2.757 -0.018 1.00 0.00 C ATOM 0 H LEU A 69 15.497 1.384 0.900 1.00 0.00 H new ATOM 0 HA LEU A 69 15.761 -0.775 2.909 1.00 0.00 H new ATOM 0 HB2 LEU A 69 15.299 -0.692 -0.063 1.00 0.00 H new ATOM 0 HB3 LEU A 69 16.171 -2.052 0.616 1.00 0.00 H new ATOM 0 HG LEU A 69 14.277 -2.656 2.004 1.00 0.00 H new ATOM 0 HD11 LEU A 69 12.138 -1.443 1.850 1.00 0.00 H new ATOM 0 HD12 LEU A 69 13.435 -0.414 2.501 1.00 0.00 H new ATOM 0 HD13 LEU A 69 12.910 -0.221 0.812 1.00 0.00 H new ATOM 0 HD21 LEU A 69 12.657 -3.237 0.238 1.00 0.00 H new ATOM 0 HD22 LEU A 69 13.451 -2.085 -0.863 1.00 0.00 H new ATOM 0 HD23 LEU A 69 14.334 -3.518 -0.287 1.00 0.00 H new ATOM 1016 N CYS A 70 18.015 0.430 0.818 1.00 0.00 N ATOM 1017 CA CYS A 70 19.449 0.568 0.593 1.00 0.00 C ATOM 1018 C CYS A 70 19.861 2.037 0.598 1.00 0.00 C ATOM 1019 O CYS A 70 20.973 2.380 0.200 1.00 0.00 O ATOM 1020 CB CYS A 70 19.843 -0.079 -0.736 1.00 0.00 C ATOM 1021 SG CYS A 70 18.918 0.552 -2.173 1.00 0.00 S ATOM 0 H CYS A 70 17.434 0.947 0.159 1.00 0.00 H new ATOM 0 HA CYS A 70 19.969 0.060 1.405 1.00 0.00 H new ATOM 0 HB2 CYS A 70 20.908 0.081 -0.904 1.00 0.00 H new ATOM 0 HB3 CYS A 70 19.690 -1.156 -0.663 1.00 0.00 H new ATOM 1026 N GLN A 71 18.956 2.898 1.052 1.00 0.00 N ATOM 1027 CA GLN A 71 19.226 4.330 1.109 1.00 0.00 C ATOM 1028 C GLN A 71 20.091 4.768 -0.069 1.00 0.00 C ATOM 1029 O GLN A 71 20.973 5.613 0.078 1.00 0.00 O ATOM 1030 CB GLN A 71 19.917 4.689 2.425 1.00 0.00 C ATOM 1031 CG GLN A 71 20.958 3.672 2.864 1.00 0.00 C ATOM 1032 CD GLN A 71 20.338 2.399 3.407 1.00 0.00 C ATOM 1033 OE1 GLN A 71 20.729 1.294 3.030 1.00 0.00 O ATOM 1034 NE2 GLN A 71 19.364 2.548 4.298 1.00 0.00 N ATOM 0 H GLN A 71 18.030 2.629 1.385 1.00 0.00 H new ATOM 0 HA GLN A 71 18.273 4.856 1.052 1.00 0.00 H new ATOM 0 HB2 GLN A 71 20.395 5.663 2.321 1.00 0.00 H new ATOM 0 HB3 GLN A 71 19.163 4.785 3.207 1.00 0.00 H new ATOM 0 HG2 GLN A 71 21.600 3.427 2.018 1.00 0.00 H new ATOM 0 HG3 GLN A 71 21.595 4.117 3.629 1.00 0.00 H new ATOM 0 HE21 GLN A 71 19.071 3.483 4.582 1.00 0.00 H new ATOM 0 HE22 GLN A 71 18.909 1.728 4.698 1.00 0.00 H new ATOM 1043 N GLN A 72 19.832 4.186 -1.235 1.00 0.00 N ATOM 1044 CA GLN A 72 20.589 4.516 -2.437 1.00 0.00 C ATOM 1045 C GLN A 72 19.809 5.482 -3.323 1.00 0.00 C ATOM 1046 O GLN A 72 18.580 5.521 -3.284 1.00 0.00 O ATOM 1047 CB GLN A 72 20.923 3.244 -3.220 1.00 0.00 C ATOM 1048 CG GLN A 72 22.054 2.433 -2.608 1.00 0.00 C ATOM 1049 CD GLN A 72 22.687 1.475 -3.598 1.00 0.00 C ATOM 1050 OE1 GLN A 72 21.991 0.764 -4.323 1.00 0.00 O ATOM 1051 NE2 GLN A 72 24.014 1.451 -3.632 1.00 0.00 N ATOM 0 H GLN A 72 19.105 3.484 -1.373 1.00 0.00 H new ATOM 0 HA GLN A 72 21.516 5.000 -2.131 1.00 0.00 H new ATOM 0 HB2 GLN A 72 20.031 2.620 -3.281 1.00 0.00 H new ATOM 0 HB3 GLN A 72 21.193 3.516 -4.241 1.00 0.00 H new ATOM 0 HG2 GLN A 72 22.817 3.111 -2.226 1.00 0.00 H new ATOM 0 HG3 GLN A 72 21.673 1.870 -1.756 1.00 0.00 H new ATOM 0 HE21 GLN A 72 24.551 2.058 -3.013 1.00 0.00 H new ATOM 0 HE22 GLN A 72 24.496 0.826 -4.277 1.00 0.00 H new ATOM 1060 N ASP A 73 20.533 6.260 -4.121 1.00 0.00 N ATOM 1061 CA ASP A 73 19.909 7.226 -5.018 1.00 0.00 C ATOM 1062 C ASP A 73 18.743 6.594 -5.772 1.00 0.00 C ATOM 1063 O ASP A 73 18.937 5.929 -6.790 1.00 0.00 O ATOM 1064 CB ASP A 73 20.937 7.772 -6.009 1.00 0.00 C ATOM 1065 CG ASP A 73 22.285 8.027 -5.363 1.00 0.00 C ATOM 1066 OD1 ASP A 73 23.058 7.059 -5.201 1.00 0.00 O ATOM 1067 OD2 ASP A 73 22.568 9.194 -5.021 1.00 0.00 O ATOM 0 H ASP A 73 21.552 6.240 -4.165 1.00 0.00 H new ATOM 0 HA ASP A 73 19.525 8.049 -4.415 1.00 0.00 H new ATOM 0 HB2 ASP A 73 21.058 7.064 -6.829 1.00 0.00 H new ATOM 0 HB3 ASP A 73 20.563 8.700 -6.442 1.00 0.00 H new ATOM 1072 N TRP A 74 17.534 6.805 -5.265 1.00 0.00 N ATOM 1073 CA TRP A 74 16.337 6.254 -5.891 1.00 0.00 C ATOM 1074 C TRP A 74 16.243 6.676 -7.353 1.00 0.00 C ATOM 1075 O TRP A 74 16.199 7.867 -7.664 1.00 0.00 O ATOM 1076 CB TRP A 74 15.087 6.708 -5.135 1.00 0.00 C ATOM 1077 CG TRP A 74 13.812 6.200 -5.737 1.00 0.00 C ATOM 1078 CD1 TRP A 74 12.814 6.946 -6.295 1.00 0.00 C ATOM 1079 CD2 TRP A 74 13.397 4.833 -5.838 1.00 0.00 C ATOM 1080 NE1 TRP A 74 11.804 6.126 -6.737 1.00 0.00 N ATOM 1081 CE2 TRP A 74 12.138 4.825 -6.469 1.00 0.00 C ATOM 1082 CE3 TRP A 74 13.968 3.615 -5.459 1.00 0.00 C ATOM 1083 CZ2 TRP A 74 11.443 3.647 -6.727 1.00 0.00 C ATOM 1084 CZ3 TRP A 74 13.277 2.446 -5.715 1.00 0.00 C ATOM 1085 CH2 TRP A 74 12.025 2.469 -6.345 1.00 0.00 C ATOM 0 H TRP A 74 17.356 7.353 -4.423 1.00 0.00 H new ATOM 0 HA TRP A 74 16.404 5.167 -5.850 1.00 0.00 H new ATOM 0 HB2 TRP A 74 15.153 6.369 -4.101 1.00 0.00 H new ATOM 0 HB3 TRP A 74 15.061 7.797 -5.112 1.00 0.00 H new ATOM 0 HD1 TRP A 74 12.818 8.023 -6.377 1.00 0.00 H new ATOM 0 HE1 TRP A 74 10.945 6.436 -7.191 1.00 0.00 H new ATOM 0 HE3 TRP A 74 14.933 3.588 -4.974 1.00 0.00 H new ATOM 0 HZ2 TRP A 74 10.478 3.662 -7.212 1.00 0.00 H new ATOM 0 HZ3 TRP A 74 13.709 1.499 -5.425 1.00 0.00 H new ATOM 0 HH2 TRP A 74 11.510 1.539 -6.533 1.00 0.00 H new ATOM 1096 N VAL A 75 16.214 5.694 -8.248 1.00 0.00 N ATOM 1097 CA VAL A 75 16.124 5.964 -9.678 1.00 0.00 C ATOM 1098 C VAL A 75 15.097 5.057 -10.345 1.00 0.00 C ATOM 1099 O VAL A 75 15.385 3.904 -10.665 1.00 0.00 O ATOM 1100 CB VAL A 75 17.487 5.775 -10.371 1.00 0.00 C ATOM 1101 CG1 VAL A 75 17.361 6.010 -11.868 1.00 0.00 C ATOM 1102 CG2 VAL A 75 18.527 6.704 -9.763 1.00 0.00 C ATOM 0 H VAL A 75 16.252 4.703 -8.008 1.00 0.00 H new ATOM 0 HA VAL A 75 15.811 7.002 -9.785 1.00 0.00 H new ATOM 0 HB VAL A 75 17.816 4.748 -10.215 1.00 0.00 H new ATOM 0 HG11 VAL A 75 18.333 5.872 -12.341 1.00 0.00 H new ATOM 0 HG12 VAL A 75 16.649 5.300 -12.289 1.00 0.00 H new ATOM 0 HG13 VAL A 75 17.010 7.026 -12.049 1.00 0.00 H new ATOM 0 HG21 VAL A 75 19.484 6.557 -10.264 1.00 0.00 H new ATOM 0 HG22 VAL A 75 18.207 7.739 -9.887 1.00 0.00 H new ATOM 0 HG23 VAL A 75 18.636 6.483 -8.701 1.00 0.00 H new ATOM 1112 N VAL A 76 13.895 5.586 -10.553 1.00 0.00 N ATOM 1113 CA VAL A 76 12.823 4.825 -11.184 1.00 0.00 C ATOM 1114 C VAL A 76 13.335 4.061 -12.400 1.00 0.00 C ATOM 1115 O VAL A 76 13.714 4.659 -13.406 1.00 0.00 O ATOM 1116 CB VAL A 76 11.664 5.742 -11.618 1.00 0.00 C ATOM 1117 CG1 VAL A 76 10.572 4.934 -12.302 1.00 0.00 C ATOM 1118 CG2 VAL A 76 11.109 6.500 -10.422 1.00 0.00 C ATOM 0 H VAL A 76 13.639 6.539 -10.294 1.00 0.00 H new ATOM 0 HA VAL A 76 12.457 4.117 -10.441 1.00 0.00 H new ATOM 0 HB VAL A 76 12.047 6.469 -12.334 1.00 0.00 H new ATOM 0 HG11 VAL A 76 9.761 5.598 -12.602 1.00 0.00 H new ATOM 0 HG12 VAL A 76 10.982 4.441 -13.184 1.00 0.00 H new ATOM 0 HG13 VAL A 76 10.189 4.183 -11.612 1.00 0.00 H new ATOM 0 HG21 VAL A 76 10.291 7.143 -10.747 1.00 0.00 H new ATOM 0 HG22 VAL A 76 10.741 5.791 -9.681 1.00 0.00 H new ATOM 0 HG23 VAL A 76 11.897 7.110 -9.980 1.00 0.00 H new ATOM 1128 N GLN A 77 13.342 2.735 -12.299 1.00 0.00 N ATOM 1129 CA GLN A 77 13.807 1.889 -13.392 1.00 0.00 C ATOM 1130 C GLN A 77 12.658 1.528 -14.328 1.00 0.00 C ATOM 1131 O GLN A 77 12.729 1.767 -15.533 1.00 0.00 O ATOM 1132 CB GLN A 77 14.451 0.616 -12.840 1.00 0.00 C ATOM 1133 CG GLN A 77 15.242 -0.165 -13.877 1.00 0.00 C ATOM 1134 CD GLN A 77 16.347 -1.000 -13.261 1.00 0.00 C ATOM 1135 OE1 GLN A 77 17.522 -0.838 -13.593 1.00 0.00 O ATOM 1136 NE2 GLN A 77 15.976 -1.900 -12.358 1.00 0.00 N ATOM 0 H GLN A 77 13.031 2.224 -11.473 1.00 0.00 H new ATOM 0 HA GLN A 77 14.551 2.448 -13.960 1.00 0.00 H new ATOM 0 HB2 GLN A 77 15.112 0.882 -12.015 1.00 0.00 H new ATOM 0 HB3 GLN A 77 13.672 -0.027 -12.430 1.00 0.00 H new ATOM 0 HG2 GLN A 77 14.565 -0.816 -14.430 1.00 0.00 H new ATOM 0 HG3 GLN A 77 15.675 0.530 -14.597 1.00 0.00 H new ATOM 0 HE21 GLN A 77 14.991 -2.000 -12.113 1.00 0.00 H new ATOM 0 HE22 GLN A 77 16.676 -2.491 -11.909 1.00 0.00 H new ATOM 1145 N ARG A 78 11.602 0.950 -13.765 1.00 0.00 N ATOM 1146 CA ARG A 78 10.439 0.554 -14.550 1.00 0.00 C ATOM 1147 C ARG A 78 9.171 0.599 -13.702 1.00 0.00 C ATOM 1148 O ARG A 78 9.233 0.592 -12.473 1.00 0.00 O ATOM 1149 CB ARG A 78 10.636 -0.852 -15.118 1.00 0.00 C ATOM 1150 CG ARG A 78 10.874 -1.912 -14.055 1.00 0.00 C ATOM 1151 CD ARG A 78 10.775 -3.314 -14.634 1.00 0.00 C ATOM 1152 NE ARG A 78 11.972 -3.682 -15.385 1.00 0.00 N ATOM 1153 CZ ARG A 78 13.126 -4.010 -14.815 1.00 0.00 C ATOM 1154 NH1 ARG A 78 13.238 -4.017 -13.494 1.00 0.00 N ATOM 1155 NH2 ARG A 78 14.171 -4.333 -15.566 1.00 0.00 N ATOM 0 H ARG A 78 11.528 0.746 -12.768 1.00 0.00 H new ATOM 0 HA ARG A 78 10.330 1.259 -15.374 1.00 0.00 H new ATOM 0 HB2 ARG A 78 9.756 -1.125 -15.701 1.00 0.00 H new ATOM 0 HB3 ARG A 78 11.483 -0.842 -15.804 1.00 0.00 H new ATOM 0 HG2 ARG A 78 11.859 -1.769 -13.612 1.00 0.00 H new ATOM 0 HG3 ARG A 78 10.144 -1.796 -13.254 1.00 0.00 H new ATOM 0 HD2 ARG A 78 10.620 -4.029 -13.826 1.00 0.00 H new ATOM 0 HD3 ARG A 78 9.904 -3.376 -15.287 1.00 0.00 H new ATOM 0 HE ARG A 78 11.919 -3.687 -16.404 1.00 0.00 H new ATOM 0 HH11 ARG A 78 12.437 -3.770 -12.913 1.00 0.00 H new ATOM 0 HH12 ARG A 78 14.125 -4.269 -13.059 1.00 0.00 H new ATOM 0 HH21 ARG A 78 14.089 -4.330 -16.583 1.00 0.00 H new ATOM 0 HH22 ARG A 78 15.056 -4.585 -15.127 1.00 0.00 H new ATOM 1169 N ILE A 79 8.022 0.646 -14.368 1.00 0.00 N ATOM 1170 CA ILE A 79 6.740 0.692 -13.677 1.00 0.00 C ATOM 1171 C ILE A 79 5.699 -0.164 -14.390 1.00 0.00 C ATOM 1172 O ILE A 79 5.670 -0.229 -15.619 1.00 0.00 O ATOM 1173 CB ILE A 79 6.211 2.134 -13.565 1.00 0.00 C ATOM 1174 CG1 ILE A 79 7.218 3.013 -12.819 1.00 0.00 C ATOM 1175 CG2 ILE A 79 4.862 2.151 -12.862 1.00 0.00 C ATOM 1176 CD1 ILE A 79 7.059 4.490 -13.105 1.00 0.00 C ATOM 0 H ILE A 79 7.953 0.653 -15.386 1.00 0.00 H new ATOM 0 HA ILE A 79 6.909 0.296 -12.675 1.00 0.00 H new ATOM 0 HB ILE A 79 6.080 2.536 -14.570 1.00 0.00 H new ATOM 0 HG12 ILE A 79 7.111 2.845 -11.747 1.00 0.00 H new ATOM 0 HG13 ILE A 79 8.228 2.705 -13.090 1.00 0.00 H new ATOM 0 HG21 ILE A 79 4.502 3.177 -12.791 1.00 0.00 H new ATOM 0 HG22 ILE A 79 4.148 1.554 -13.430 1.00 0.00 H new ATOM 0 HG23 ILE A 79 4.968 1.733 -11.861 1.00 0.00 H new ATOM 0 HD11 ILE A 79 7.805 5.052 -12.543 1.00 0.00 H new ATOM 0 HD12 ILE A 79 7.196 4.671 -14.171 1.00 0.00 H new ATOM 0 HD13 ILE A 79 6.061 4.813 -12.807 1.00 0.00 H new ATOM 1188 N GLY A 80 4.845 -0.820 -13.611 1.00 0.00 N ATOM 1189 CA GLY A 80 3.813 -1.663 -14.186 1.00 0.00 C ATOM 1190 C GLY A 80 3.515 -2.880 -13.332 1.00 0.00 C ATOM 1191 O GLY A 80 4.169 -3.109 -12.314 1.00 0.00 O ATOM 0 H GLY A 80 4.849 -0.783 -12.592 1.00 0.00 H new ATOM 0 HA2 GLY A 80 2.901 -1.080 -14.313 1.00 0.00 H new ATOM 0 HA3 GLY A 80 4.125 -1.987 -15.179 1.00 0.00 H new ATOM 1195 N LYS A 81 2.524 -3.662 -13.745 1.00 0.00 N ATOM 1196 CA LYS A 81 2.140 -4.862 -13.012 1.00 0.00 C ATOM 1197 C LYS A 81 3.329 -5.805 -12.849 1.00 0.00 C ATOM 1198 O LYS A 81 3.126 -7.011 -12.718 1.00 0.00 O ATOM 1199 CB LYS A 81 1.000 -5.583 -13.734 1.00 0.00 C ATOM 1200 CG LYS A 81 -0.347 -4.898 -13.580 1.00 0.00 C ATOM 1201 CD LYS A 81 -0.914 -5.091 -12.183 1.00 0.00 C ATOM 1202 CE LYS A 81 -2.010 -4.081 -11.882 1.00 0.00 C ATOM 1203 NZ LYS A 81 -2.274 -3.967 -10.421 1.00 0.00 N ATOM 0 H LYS A 81 1.972 -3.486 -14.584 1.00 0.00 H new ATOM 0 HA LYS A 81 1.801 -4.559 -12.022 1.00 0.00 H new ATOM 0 HB2 LYS A 81 1.242 -5.657 -14.794 1.00 0.00 H new ATOM 0 HB3 LYS A 81 0.926 -6.601 -13.353 1.00 0.00 H new ATOM 0 HG2 LYS A 81 -0.240 -3.833 -13.787 1.00 0.00 H new ATOM 0 HG3 LYS A 81 -1.045 -5.297 -14.316 1.00 0.00 H new ATOM 0 HD2 LYS A 81 -1.312 -6.101 -12.087 1.00 0.00 H new ATOM 0 HD3 LYS A 81 -0.115 -4.992 -11.448 1.00 0.00 H new ATOM 0 HE2 LYS A 81 -1.723 -3.106 -12.276 1.00 0.00 H new ATOM 0 HE3 LYS A 81 -2.926 -4.375 -12.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 -3.027 -3.269 -10.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 -2.572 -4.891 -10.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 -1.407 -3.661 -9.934 1.00 0.00 H new TER 1217 LYS A 81 HETATM 1218 ZN ZN A 201 3.351 0.904 -0.060 1.00 0.00 ZN HETATM 1219 ZN ZN A 401 -1.258 2.640 -3.097 1.00 0.00 ZN HETATM 1220 ZN ZN A 601 16.857 -0.136 -2.603 1.00 0.00 ZN