USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 275 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 34 THR OG1 : rot 120:sc= 0.295 USER MOD Set 1.2: A 36 SER OG : rot 180:sc= 0.282 USER MOD Set 2.1: A 30 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 32 GLN : amide:sc= 0 K(o=0,f=-0.84!) USER MOD Set 3.1: A 26 ASN : amide:sc= -5.83! C(o=-15!,f=-19!) USER MOD Set 3.2: A 28 GLN :FLIP amide:sc= -8.76! C(o=-15!,f=-15!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN :FLIP amide:sc= 0 F(o=-0.93,f=0) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 167:sc= -6.3! (180deg=-7.39!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 15:sc= -0.172 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -8:sc= 1 USER MOD Single : A 40 LYS NZ :NH3+ -134:sc= -0.0504 (180deg=-1.68!) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N ALA A 2 4.464 -0.344 -1.848 1.00 1.00 N ATOM 14 CA ALA A 2 5.887 -0.046 -1.767 1.00 1.00 C ATOM 15 C ALA A 2 6.301 0.816 -2.950 1.00 1.00 C ATOM 16 O ALA A 2 5.607 0.864 -3.966 1.00 1.00 O ATOM 17 CB ALA A 2 6.695 -1.339 -1.754 1.00 1.00 C ATOM 0 HA ALA A 2 6.083 0.498 -0.843 1.00 1.00 H new ATOM 0 HB1 ALA A 2 7.758 -1.103 -1.693 1.00 1.00 H new ATOM 0 HB2 ALA A 2 6.407 -1.940 -0.891 1.00 1.00 H new ATOM 0 HB3 ALA A 2 6.499 -1.900 -2.668 1.00 1.00 H new ATOM 23 N LYS A 3 7.431 1.497 -2.818 1.00 1.00 N ATOM 24 CA LYS A 3 7.930 2.357 -3.884 1.00 1.00 C ATOM 25 C LYS A 3 9.097 1.685 -4.593 1.00 1.00 C ATOM 26 O LYS A 3 9.464 0.555 -4.269 1.00 1.00 O ATOM 27 CB LYS A 3 8.374 3.699 -3.307 1.00 1.00 C ATOM 28 CG LYS A 3 7.180 4.619 -3.064 1.00 1.00 C ATOM 29 CD LYS A 3 6.328 4.124 -1.899 1.00 1.00 C ATOM 30 CE LYS A 3 5.639 5.284 -1.187 1.00 1.00 C ATOM 31 NZ LYS A 3 4.796 4.799 -0.057 1.00 1.00 N ATOM 0 H LYS A 3 8.019 1.471 -1.985 1.00 1.00 H new ATOM 0 HA LYS A 3 7.130 2.528 -4.604 1.00 1.00 H new ATOM 0 HB2 LYS A 3 8.907 3.536 -2.370 1.00 1.00 H new ATOM 0 HB3 LYS A 3 9.073 4.179 -3.992 1.00 1.00 H new ATOM 0 HG2 LYS A 3 7.533 5.629 -2.856 1.00 1.00 H new ATOM 0 HG3 LYS A 3 6.570 4.673 -3.966 1.00 1.00 H new ATOM 0 HD2 LYS A 3 5.579 3.422 -2.265 1.00 1.00 H new ATOM 0 HD3 LYS A 3 6.955 3.581 -1.192 1.00 1.00 H new ATOM 0 HE2 LYS A 3 6.389 5.981 -0.812 1.00 1.00 H new ATOM 0 HE3 LYS A 3 5.020 5.833 -1.896 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 4.340 5.609 0.409 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 4.067 4.153 -0.420 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 5.393 4.296 0.630 1.00 1.00 H new ATOM 45 N LYS A 4 9.676 2.380 -5.564 1.00 1.00 N ATOM 46 CA LYS A 4 10.801 1.843 -6.320 1.00 1.00 C ATOM 47 C LYS A 4 12.038 1.749 -5.436 1.00 1.00 C ATOM 48 O LYS A 4 12.279 2.615 -4.594 1.00 1.00 O ATOM 49 CB LYS A 4 11.088 2.732 -7.526 1.00 1.00 C ATOM 50 CG LYS A 4 9.892 2.779 -8.471 1.00 1.00 C ATOM 51 CD LYS A 4 9.613 4.204 -8.942 1.00 1.00 C ATOM 52 CE LYS A 4 10.605 4.633 -10.019 1.00 1.00 C ATOM 53 NZ LYS A 4 10.879 6.096 -9.949 1.00 1.00 N ATOM 0 H LYS A 4 9.386 3.316 -5.847 1.00 1.00 H new ATOM 0 HA LYS A 4 10.544 0.842 -6.667 1.00 1.00 H new ATOM 0 HB2 LYS A 4 11.329 3.740 -7.189 1.00 1.00 H new ATOM 0 HB3 LYS A 4 11.962 2.356 -8.059 1.00 1.00 H new ATOM 0 HG2 LYS A 4 10.082 2.139 -9.333 1.00 1.00 H new ATOM 0 HG3 LYS A 4 9.011 2.381 -7.967 1.00 1.00 H new ATOM 0 HD2 LYS A 4 8.597 4.268 -9.333 1.00 1.00 H new ATOM 0 HD3 LYS A 4 9.673 4.888 -8.095 1.00 1.00 H new ATOM 0 HE2 LYS A 4 11.537 4.080 -9.900 1.00 1.00 H new ATOM 0 HE3 LYS A 4 10.209 4.381 -11.003 1.00 1.00 H new ATOM 0 HZ1 LYS A 4 11.557 6.358 -10.693 1.00 1.00 H new ATOM 0 HZ2 LYS A 4 9.993 6.622 -10.087 1.00 1.00 H new ATOM 0 HZ3 LYS A 4 11.279 6.330 -9.018 1.00 1.00 H new ATOM 67 N ARG A 5 12.820 0.692 -5.631 1.00 1.00 N ATOM 68 CA ARG A 5 14.036 0.481 -4.853 1.00 1.00 C ATOM 69 C ARG A 5 13.698 -0.065 -3.470 1.00 1.00 C ATOM 70 O ARG A 5 14.546 -0.086 -2.578 1.00 1.00 O ATOM 71 CB ARG A 5 14.802 1.794 -4.717 1.00 1.00 C ATOM 72 CG ARG A 5 14.839 2.552 -6.042 1.00 1.00 C ATOM 73 CD ARG A 5 14.070 3.867 -5.948 1.00 1.00 C ATOM 74 NE ARG A 5 14.848 4.952 -6.539 1.00 1.00 N ATOM 75 CZ ARG A 5 15.066 5.021 -7.848 1.00 1.00 C ATOM 76 NH1 ARG A 5 14.617 4.065 -8.650 1.00 1.00 N ATOM 77 NH2 ARG A 5 15.735 6.048 -8.356 1.00 1.00 N ATOM 0 H ARG A 5 12.633 -0.034 -6.323 1.00 1.00 H new ATOM 0 HA ARG A 5 14.658 -0.247 -5.374 1.00 1.00 H new ATOM 0 HB2 ARG A 5 14.333 2.414 -3.953 1.00 1.00 H new ATOM 0 HB3 ARG A 5 15.819 1.591 -4.382 1.00 1.00 H new ATOM 0 HG2 ARG A 5 15.874 2.752 -6.321 1.00 1.00 H new ATOM 0 HG3 ARG A 5 14.411 1.933 -6.830 1.00 1.00 H new ATOM 0 HD2 ARG A 5 13.113 3.774 -6.462 1.00 1.00 H new ATOM 0 HD3 ARG A 5 13.850 4.094 -4.905 1.00 1.00 H new ATOM 0 HE ARG A 5 15.234 5.675 -5.932 1.00 1.00 H new ATOM 0 HH11 ARG A 5 14.103 3.274 -8.262 1.00 1.00 H new ATOM 0 HH12 ARG A 5 14.786 4.121 -9.654 1.00 1.00 H new ATOM 0 HH21 ARG A 5 16.082 6.785 -7.742 1.00 1.00 H new ATOM 0 HH22 ARG A 5 15.902 6.101 -9.361 1.00 1.00 H new ATOM 91 N ASN A 6 12.455 -0.503 -3.295 1.00 1.00 N ATOM 92 CA ASN A 6 12.005 -1.046 -2.021 1.00 1.00 C ATOM 93 C ASN A 6 11.917 -2.565 -2.087 1.00 1.00 C ATOM 94 O ASN A 6 11.142 -3.115 -2.867 1.00 1.00 O ATOM 95 CB ASN A 6 10.639 -0.470 -1.676 1.00 1.00 C ATOM 96 CG ASN A 6 10.769 0.981 -1.233 1.00 1.00 C ATOM 97 OD1 ASN A 6 11.050 1.866 -2.182 1.00 1.00 O flip ATOM 98 ND2 ASN A 6 10.616 1.296 -0.053 1.00 1.00 N flip ATOM 0 H ASN A 6 11.741 -0.492 -4.023 1.00 1.00 H new ATOM 0 HA ASN A 6 12.725 -0.772 -1.250 1.00 1.00 H new ATOM 0 HB2 ASN A 6 9.981 -0.534 -2.543 1.00 1.00 H new ATOM 0 HB3 ASN A 6 10.179 -1.059 -0.882 1.00 1.00 H new ATOM 0 HD21 ASN A 6 10.401 0.581 0.642 1.00 1.00 H new ATOM 0 HD22 ASN A 6 10.704 2.272 0.230 1.00 1.00 H new ATOM 105 N TRP A 7 12.707 -3.238 -1.262 1.00 1.00 N ATOM 106 CA TRP A 7 12.709 -4.694 -1.227 1.00 1.00 C ATOM 107 C TRP A 7 11.281 -5.217 -1.119 1.00 1.00 C ATOM 108 O TRP A 7 10.476 -4.694 -0.348 1.00 1.00 O ATOM 109 CB TRP A 7 13.539 -5.181 -0.045 1.00 1.00 C ATOM 110 CG TRP A 7 15.013 -5.044 -0.279 1.00 1.00 C ATOM 111 CD1 TRP A 7 15.718 -5.464 -1.374 1.00 1.00 C ATOM 112 CD2 TRP A 7 15.973 -4.439 0.613 1.00 1.00 C ATOM 113 NE1 TRP A 7 17.037 -5.150 -1.196 1.00 1.00 N ATOM 114 CE2 TRP A 7 17.228 -4.527 0.000 1.00 1.00 C ATOM 115 CE3 TRP A 7 15.887 -3.835 1.866 1.00 1.00 C ATOM 116 CZ2 TRP A 7 18.376 -4.034 0.599 1.00 1.00 C ATOM 117 CZ3 TRP A 7 17.032 -3.338 2.474 1.00 1.00 C ATOM 118 CH2 TRP A 7 18.267 -3.437 1.845 1.00 1.00 C ATOM 0 H TRP A 7 13.355 -2.799 -0.608 1.00 1.00 H new ATOM 0 HA TRP A 7 13.150 -5.072 -2.149 1.00 1.00 H new ATOM 0 HB2 TRP A 7 13.262 -4.616 0.845 1.00 1.00 H new ATOM 0 HB3 TRP A 7 13.302 -6.226 0.154 1.00 1.00 H new ATOM 0 HD1 TRP A 7 15.301 -5.962 -2.237 1.00 1.00 H new ATOM 0 HE1 TRP A 7 17.777 -5.355 -1.868 1.00 1.00 H new ATOM 0 HE3 TRP A 7 14.932 -3.754 2.363 1.00 1.00 H new ATOM 0 HZ2 TRP A 7 19.334 -4.113 0.106 1.00 1.00 H new ATOM 0 HZ3 TRP A 7 16.962 -2.870 3.445 1.00 1.00 H new ATOM 0 HH2 TRP A 7 19.149 -3.046 2.331 1.00 1.00 H new ATOM 129 N CYS A 8 10.972 -6.252 -1.893 1.00 1.00 N ATOM 130 CA CYS A 8 9.640 -6.846 -1.886 1.00 1.00 C ATOM 131 C CYS A 8 9.666 -8.194 -1.178 1.00 1.00 C ATOM 132 O CYS A 8 9.789 -9.239 -1.817 1.00 1.00 O ATOM 133 CB CYS A 8 9.135 -7.017 -3.315 1.00 1.00 C ATOM 134 SG CYS A 8 10.228 -8.037 -4.316 1.00 1.00 S ATOM 0 H CYS A 8 11.628 -6.698 -2.535 1.00 1.00 H new ATOM 0 HA CYS A 8 8.964 -6.181 -1.348 1.00 1.00 H new ATOM 0 HB2 CYS A 8 8.142 -7.466 -3.294 1.00 1.00 H new ATOM 0 HB3 CYS A 8 9.032 -6.037 -3.780 1.00 1.00 H new ATOM 209 N CYS A 14 3.733 -3.884 -4.685 1.00 1.00 N ATOM 210 CA CYS A 14 4.298 -2.576 -5.002 1.00 1.00 C ATOM 211 C CYS A 14 3.268 -1.712 -5.712 1.00 1.00 C ATOM 212 O CYS A 14 2.155 -2.158 -5.994 1.00 1.00 O ATOM 213 CB CYS A 14 5.533 -2.738 -5.886 1.00 1.00 C ATOM 214 SG CYS A 14 6.611 -4.067 -5.324 1.00 1.00 S ATOM 0 HA CYS A 14 4.586 -2.088 -4.071 1.00 1.00 H new ATOM 0 HB2 CYS A 14 5.219 -2.937 -6.911 1.00 1.00 H new ATOM 0 HB3 CYS A 14 6.092 -1.802 -5.900 1.00 1.00 H new ATOM 219 N CYS A 15 3.645 -0.473 -5.994 1.00 1.00 N ATOM 220 CA CYS A 15 2.758 0.466 -6.668 1.00 1.00 C ATOM 221 C CYS A 15 3.017 0.454 -8.168 1.00 1.00 C ATOM 222 O CYS A 15 4.021 0.989 -8.641 1.00 1.00 O ATOM 223 CB CYS A 15 2.973 1.866 -6.104 1.00 1.00 C ATOM 224 SG CYS A 15 2.115 2.104 -4.541 1.00 1.00 S ATOM 0 H CYS A 15 4.563 -0.093 -5.765 1.00 1.00 H new ATOM 0 HA CYS A 15 1.724 0.167 -6.496 1.00 1.00 H new ATOM 0 HB2 CYS A 15 4.040 2.039 -5.962 1.00 1.00 H new ATOM 0 HB3 CYS A 15 2.623 2.605 -6.825 1.00 1.00 H new ATOM 0 HG CYS A 15 2.333 3.309 -4.105 1.00 1.00 H new ATOM 229 N CYS A 16 2.108 -0.165 -8.914 1.00 1.00 N ATOM 230 CA CYS A 16 2.243 -0.257 -10.364 1.00 1.00 C ATOM 231 C CYS A 16 2.812 1.038 -10.931 1.00 1.00 C ATOM 232 O CYS A 16 2.593 2.120 -10.386 1.00 1.00 O ATOM 233 CB CYS A 16 0.890 -0.565 -11.003 1.00 1.00 C ATOM 234 SG CYS A 16 -0.456 0.415 -10.308 1.00 1.00 S ATOM 0 H CYS A 16 1.270 -0.610 -8.539 1.00 1.00 H new ATOM 0 HA CYS A 16 2.933 -1.068 -10.596 1.00 1.00 H new ATOM 0 HB2 CYS A 16 0.950 -0.381 -12.076 1.00 1.00 H new ATOM 0 HB3 CYS A 16 0.666 -1.624 -10.874 1.00 1.00 H new ATOM 239 N PRO A 17 3.555 0.933 -12.043 1.00 1.00 N ATOM 240 CA PRO A 17 3.821 -0.354 -12.698 1.00 1.00 C ATOM 241 C PRO A 17 4.882 -1.156 -11.955 1.00 1.00 C ATOM 242 O PRO A 17 5.302 -2.221 -12.407 1.00 1.00 O ATOM 243 CB PRO A 17 4.306 0.035 -14.087 1.00 1.00 C ATOM 244 CG PRO A 17 4.860 1.416 -13.949 1.00 1.00 C ATOM 245 CD PRO A 17 4.195 2.052 -12.748 1.00 1.00 C ATOM 0 HA PRO A 17 2.939 -0.994 -12.720 1.00 1.00 H new ATOM 0 HB2 PRO A 17 5.067 -0.658 -14.445 1.00 1.00 H new ATOM 0 HB3 PRO A 17 3.489 0.011 -14.808 1.00 1.00 H new ATOM 0 HG2 PRO A 17 5.942 1.384 -13.817 1.00 1.00 H new ATOM 0 HG3 PRO A 17 4.666 1.999 -14.849 1.00 1.00 H new ATOM 0 HD2 PRO A 17 4.923 2.556 -12.113 1.00 1.00 H new ATOM 0 HD3 PRO A 17 3.463 2.801 -13.050 1.00 1.00 H new ATOM 253 N MET A 18 5.310 -0.633 -10.810 1.00 1.00 N ATOM 254 CA MET A 18 6.320 -1.285 -9.994 1.00 1.00 C ATOM 255 C MET A 18 5.820 -2.636 -9.502 1.00 1.00 C ATOM 256 O MET A 18 4.718 -2.745 -8.966 1.00 1.00 O ATOM 257 CB MET A 18 6.658 -0.393 -8.808 1.00 1.00 C ATOM 258 CG MET A 18 7.335 0.896 -9.262 1.00 1.00 C ATOM 259 SD MET A 18 6.575 2.360 -8.538 1.00 1.00 S ATOM 260 CE MET A 18 6.390 1.835 -6.826 1.00 1.00 C ATOM 0 H MET A 18 4.968 0.248 -10.427 1.00 1.00 H new ATOM 0 HA MET A 18 7.213 -1.449 -10.597 1.00 1.00 H new ATOM 0 HB2 MET A 18 5.748 -0.154 -8.258 1.00 1.00 H new ATOM 0 HB3 MET A 18 7.314 -0.929 -8.122 1.00 1.00 H new ATOM 0 HG2 MET A 18 8.390 0.865 -8.990 1.00 1.00 H new ATOM 0 HG3 MET A 18 7.288 0.965 -10.349 1.00 1.00 H new ATOM 0 HE1 MET A 18 6.152 2.698 -6.204 1.00 1.00 H new ATOM 0 HE2 MET A 18 5.585 1.103 -6.755 1.00 1.00 H new ATOM 0 HE3 MET A 18 7.321 1.385 -6.481 1.00 1.00 H new ATOM 270 N LYS A 19 6.642 -3.662 -9.685 1.00 1.00 N ATOM 271 CA LYS A 19 6.293 -5.011 -9.257 1.00 1.00 C ATOM 272 C LYS A 19 7.496 -5.675 -8.601 1.00 1.00 C ATOM 273 O LYS A 19 8.641 -5.323 -8.889 1.00 1.00 O ATOM 274 CB LYS A 19 5.830 -5.836 -10.454 1.00 1.00 C ATOM 275 CG LYS A 19 4.857 -6.931 -10.030 1.00 1.00 C ATOM 276 CD LYS A 19 5.108 -8.223 -10.801 1.00 1.00 C ATOM 277 CE LYS A 19 3.847 -8.690 -11.522 1.00 1.00 C ATOM 278 NZ LYS A 19 3.038 -9.601 -10.663 1.00 1.00 N ATOM 0 H LYS A 19 7.557 -3.585 -10.128 1.00 1.00 H new ATOM 0 HA LYS A 19 5.481 -4.954 -8.533 1.00 1.00 H new ATOM 0 HB2 LYS A 19 5.351 -5.184 -11.184 1.00 1.00 H new ATOM 0 HB3 LYS A 19 6.694 -6.284 -10.945 1.00 1.00 H new ATOM 0 HG2 LYS A 19 4.959 -7.117 -8.961 1.00 1.00 H new ATOM 0 HG3 LYS A 19 3.833 -6.597 -10.199 1.00 1.00 H new ATOM 0 HD2 LYS A 19 5.908 -8.068 -11.525 1.00 1.00 H new ATOM 0 HD3 LYS A 19 5.446 -8.999 -10.115 1.00 1.00 H new ATOM 0 HE2 LYS A 19 3.247 -7.826 -11.806 1.00 1.00 H new ATOM 0 HE3 LYS A 19 4.121 -9.204 -12.443 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 2.187 -9.902 -11.180 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 3.605 -10.437 -10.413 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 2.757 -9.101 -9.795 1.00 1.00 H new ATOM 292 N CYS A 20 7.234 -6.632 -7.719 1.00 1.00 N ATOM 293 CA CYS A 20 8.306 -7.340 -7.027 1.00 1.00 C ATOM 294 C CYS A 20 9.153 -8.111 -8.028 1.00 1.00 C ATOM 295 O CYS A 20 8.649 -8.963 -8.760 1.00 1.00 O ATOM 296 CB CYS A 20 7.724 -8.295 -5.990 1.00 1.00 C ATOM 297 SG CYS A 20 8.986 -9.338 -5.237 1.00 1.00 S ATOM 0 H CYS A 20 6.293 -6.935 -7.466 1.00 1.00 H new ATOM 0 HA CYS A 20 8.936 -6.611 -6.518 1.00 1.00 H new ATOM 0 HB2 CYS A 20 7.219 -7.721 -5.213 1.00 1.00 H new ATOM 0 HB3 CYS A 20 6.970 -8.924 -6.462 1.00 1.00 H new ATOM 302 N VAL A 21 10.443 -7.802 -8.058 1.00 1.00 N ATOM 303 CA VAL A 21 11.371 -8.456 -8.971 1.00 1.00 C ATOM 304 C VAL A 21 12.403 -9.255 -8.184 1.00 1.00 C ATOM 305 O VAL A 21 12.639 -8.989 -7.006 1.00 1.00 O ATOM 306 CB VAL A 21 12.061 -7.409 -9.840 1.00 1.00 C ATOM 307 CG1 VAL A 21 13.120 -8.054 -10.727 1.00 1.00 C ATOM 308 CG2 VAL A 21 11.033 -6.667 -10.693 1.00 1.00 C ATOM 0 H VAL A 21 10.872 -7.098 -7.457 1.00 1.00 H new ATOM 0 HA VAL A 21 10.819 -9.141 -9.614 1.00 1.00 H new ATOM 0 HB VAL A 21 12.556 -6.692 -9.185 1.00 1.00 H new ATOM 0 HG11 VAL A 21 13.599 -7.288 -11.338 1.00 1.00 H new ATOM 0 HG12 VAL A 21 13.869 -8.542 -10.103 1.00 1.00 H new ATOM 0 HG13 VAL A 21 12.650 -8.794 -11.375 1.00 1.00 H new ATOM 0 HG21 VAL A 21 11.539 -5.923 -11.308 1.00 1.00 H new ATOM 0 HG22 VAL A 21 10.514 -7.377 -11.337 1.00 1.00 H new ATOM 0 HG23 VAL A 21 10.312 -6.171 -10.044 1.00 1.00 H new ATOM 318 N TYR A 22 13.007 -10.241 -8.837 1.00 1.00 N ATOM 319 CA TYR A 22 14.006 -11.086 -8.192 1.00 1.00 C ATOM 320 C TYR A 22 15.397 -10.773 -8.730 1.00 1.00 C ATOM 321 O TYR A 22 15.599 -10.684 -9.941 1.00 1.00 O ATOM 322 CB TYR A 22 13.675 -12.555 -8.438 1.00 1.00 C ATOM 323 CG TYR A 22 14.326 -13.479 -7.441 1.00 1.00 C ATOM 324 CD1 TYR A 22 15.706 -13.528 -7.337 1.00 1.00 C ATOM 325 CD2 TYR A 22 13.544 -14.282 -6.628 1.00 1.00 C ATOM 326 CE1 TYR A 22 16.301 -14.378 -6.420 1.00 1.00 C ATOM 327 CE2 TYR A 22 14.141 -15.132 -5.713 1.00 1.00 C ATOM 328 CZ TYR A 22 15.516 -15.176 -5.612 1.00 1.00 C ATOM 329 OH TYR A 22 16.108 -16.021 -4.703 1.00 1.00 O ATOM 0 H TYR A 22 12.823 -10.475 -9.812 1.00 1.00 H new ATOM 0 HA TYR A 22 13.994 -10.886 -7.120 1.00 1.00 H new ATOM 0 HB2 TYR A 22 12.594 -12.690 -8.399 1.00 1.00 H new ATOM 0 HB3 TYR A 22 13.994 -12.831 -9.443 1.00 1.00 H new ATOM 0 HD1 TYR A 22 16.318 -12.903 -7.971 1.00 1.00 H new ATOM 0 HD2 TYR A 22 12.468 -14.245 -6.708 1.00 1.00 H new ATOM 0 HE1 TYR A 22 17.377 -14.417 -6.337 1.00 1.00 H new ATOM 0 HE2 TYR A 22 13.532 -15.759 -5.080 1.00 1.00 H new ATOM 0 HH TYR A 22 17.048 -15.769 -4.586 1.00 1.00 H new ATOM 339 N ALA A 23 16.355 -10.609 -7.823 1.00 1.00 N ATOM 340 CA ALA A 23 17.731 -10.310 -8.208 1.00 1.00 C ATOM 341 C ALA A 23 18.551 -11.599 -8.254 1.00 1.00 C ATOM 342 O ALA A 23 18.443 -12.374 -9.205 1.00 1.00 O ATOM 343 CB ALA A 23 18.341 -9.316 -7.219 1.00 1.00 C ATOM 0 H ALA A 23 16.204 -10.678 -6.817 1.00 1.00 H new ATOM 0 HA ALA A 23 17.739 -9.861 -9.201 1.00 1.00 H new ATOM 0 HB1 ALA A 23 19.368 -9.096 -7.511 1.00 1.00 H new ATOM 0 HB2 ALA A 23 17.758 -8.395 -7.222 1.00 1.00 H new ATOM 0 HB3 ALA A 23 18.333 -9.747 -6.218 1.00 1.00 H new ATOM 349 N TRP A 24 19.359 -11.834 -7.223 1.00 1.00 N ATOM 350 CA TRP A 24 20.181 -13.037 -7.146 1.00 1.00 C ATOM 351 C TRP A 24 20.484 -13.351 -5.690 1.00 1.00 C ATOM 352 O TRP A 24 19.884 -14.249 -5.099 1.00 1.00 O ATOM 353 CB TRP A 24 21.481 -12.854 -7.929 1.00 1.00 C ATOM 354 CG TRP A 24 21.885 -11.416 -8.076 1.00 1.00 C ATOM 355 CD1 TRP A 24 21.236 -10.449 -8.796 1.00 1.00 C ATOM 356 CD2 TRP A 24 23.043 -10.782 -7.496 1.00 1.00 C ATOM 357 NE1 TRP A 24 21.929 -9.276 -8.678 1.00 1.00 N ATOM 358 CE2 TRP A 24 23.031 -9.440 -7.896 1.00 1.00 C ATOM 359 CE3 TRP A 24 24.085 -11.219 -6.674 1.00 1.00 C ATOM 360 CZ2 TRP A 24 24.012 -8.546 -7.506 1.00 1.00 C ATOM 361 CZ3 TRP A 24 25.073 -10.327 -6.280 1.00 1.00 C ATOM 362 CH2 TRP A 24 25.037 -9.002 -6.691 1.00 1.00 C ATOM 0 H TRP A 24 19.462 -11.204 -6.427 1.00 1.00 H new ATOM 0 HA TRP A 24 19.633 -13.868 -7.589 1.00 1.00 H new ATOM 0 HB2 TRP A 24 22.280 -13.400 -7.427 1.00 1.00 H new ATOM 0 HB3 TRP A 24 21.367 -13.296 -8.919 1.00 1.00 H new ATOM 0 HD1 TRP A 24 20.328 -10.589 -9.363 1.00 1.00 H new ATOM 0 HE1 TRP A 24 21.657 -8.396 -9.117 1.00 1.00 H new ATOM 0 HE3 TRP A 24 24.122 -12.247 -6.346 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 23.980 -7.516 -7.829 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 25.879 -10.668 -5.647 1.00 1.00 H new ATOM 0 HH2 TRP A 24 25.813 -8.321 -6.374 1.00 1.00 H new ATOM 373 N TYR A 25 21.406 -12.593 -5.110 1.00 1.00 N ATOM 374 CA TYR A 25 21.777 -12.772 -3.718 1.00 1.00 C ATOM 375 C TYR A 25 20.766 -12.076 -2.810 1.00 1.00 C ATOM 376 O TYR A 25 20.942 -12.024 -1.593 1.00 1.00 O ATOM 377 CB TYR A 25 23.178 -12.214 -3.484 1.00 1.00 C ATOM 378 CG TYR A 25 23.188 -10.739 -3.162 1.00 1.00 C ATOM 379 CD1 TYR A 25 22.903 -9.812 -4.151 1.00 1.00 C ATOM 380 CD2 TYR A 25 23.484 -10.311 -1.879 1.00 1.00 C ATOM 381 CE1 TYR A 25 22.914 -8.458 -3.855 1.00 1.00 C ATOM 382 CE2 TYR A 25 23.494 -8.957 -1.586 1.00 1.00 C ATOM 383 CZ TYR A 25 23.209 -8.038 -2.575 1.00 1.00 C ATOM 384 OH TYR A 25 23.220 -6.694 -2.281 1.00 1.00 O ATOM 0 H TYR A 25 21.911 -11.846 -5.587 1.00 1.00 H new ATOM 0 HA TYR A 25 21.777 -13.836 -3.481 1.00 1.00 H new ATOM 0 HB2 TYR A 25 23.647 -12.760 -2.666 1.00 1.00 H new ATOM 0 HB3 TYR A 25 23.784 -12.389 -4.373 1.00 1.00 H new ATOM 0 HD1 TYR A 25 22.672 -10.144 -5.152 1.00 1.00 H new ATOM 0 HD2 TYR A 25 23.707 -11.032 -1.107 1.00 1.00 H new ATOM 0 HE1 TYR A 25 22.692 -7.734 -4.625 1.00 1.00 H new ATOM 0 HE2 TYR A 25 23.724 -8.621 -0.586 1.00 1.00 H new ATOM 0 HH TYR A 25 23.445 -6.568 -1.336 1.00 1.00 H new ATOM 394 N ASN A 26 19.706 -11.538 -3.414 1.00 1.00 N ATOM 395 CA ASN A 26 18.663 -10.840 -2.669 1.00 1.00 C ATOM 396 C ASN A 26 17.294 -11.385 -3.046 1.00 1.00 C ATOM 397 O ASN A 26 16.563 -10.768 -3.821 1.00 1.00 O ATOM 398 CB ASN A 26 18.718 -9.347 -2.975 1.00 1.00 C ATOM 399 CG ASN A 26 19.466 -8.609 -1.875 1.00 1.00 C ATOM 400 OD1 ASN A 26 18.872 -7.865 -1.095 1.00 1.00 O ATOM 401 ND2 ASN A 26 20.774 -8.813 -1.815 1.00 1.00 N ATOM 0 H ASN A 26 19.549 -11.574 -4.421 1.00 1.00 H new ATOM 0 HA ASN A 26 18.829 -10.998 -1.603 1.00 1.00 H new ATOM 0 HB2 ASN A 26 19.212 -9.183 -3.933 1.00 1.00 H new ATOM 0 HB3 ASN A 26 17.707 -8.950 -3.066 1.00 1.00 H new ATOM 0 HD21 ASN A 26 21.331 -8.344 -1.101 1.00 1.00 H new ATOM 0 HD22 ASN A 26 21.224 -9.439 -2.483 1.00 1.00 H new ATOM 408 N GLU A 27 16.947 -12.544 -2.499 1.00 1.00 N ATOM 409 CA GLU A 27 15.660 -13.165 -2.785 1.00 1.00 C ATOM 410 C GLU A 27 14.523 -12.250 -2.353 1.00 1.00 C ATOM 411 O GLU A 27 13.372 -12.444 -2.748 1.00 1.00 O ATOM 412 CB GLU A 27 15.549 -14.505 -2.064 1.00 1.00 C ATOM 413 CG GLU A 27 14.172 -15.127 -2.273 1.00 1.00 C ATOM 414 CD GLU A 27 14.075 -16.456 -1.536 1.00 1.00 C ATOM 415 OE1 GLU A 27 14.447 -16.505 -0.344 1.00 1.00 O ATOM 416 OE2 GLU A 27 13.627 -17.447 -2.150 1.00 1.00 O ATOM 0 H GLU A 27 17.538 -13.072 -1.856 1.00 1.00 H new ATOM 0 HA GLU A 27 15.589 -13.333 -3.860 1.00 1.00 H new ATOM 0 HB2 GLU A 27 16.318 -15.184 -2.431 1.00 1.00 H new ATOM 0 HB3 GLU A 27 15.730 -14.365 -0.998 1.00 1.00 H new ATOM 0 HG2 GLU A 27 13.400 -14.447 -1.913 1.00 1.00 H new ATOM 0 HG3 GLU A 27 13.992 -15.280 -3.337 1.00 1.00 H new ATOM 423 N GLN A 28 14.848 -11.248 -1.541 1.00 1.00 N ATOM 424 CA GLN A 28 13.854 -10.301 -1.057 1.00 1.00 C ATOM 425 C GLN A 28 13.312 -9.459 -2.208 1.00 1.00 C ATOM 426 O GLN A 28 12.341 -8.722 -2.045 1.00 1.00 O ATOM 427 CB GLN A 28 14.473 -9.402 0.009 1.00 1.00 C ATOM 428 CG GLN A 28 15.655 -8.611 -0.546 1.00 1.00 C ATOM 429 CD GLN A 28 16.440 -7.973 0.593 1.00 1.00 C ATOM 430 OE1 GLN A 28 17.599 -8.542 0.905 1.00 1.00 O flip ATOM 431 NE2 GLN A 28 16.007 -6.981 1.180 1.00 1.00 N flip ATOM 0 H GLN A 28 15.795 -11.073 -1.205 1.00 1.00 H new ATOM 0 HA GLN A 28 13.025 -10.856 -0.618 1.00 1.00 H new ATOM 0 HB2 GLN A 28 13.719 -8.713 0.389 1.00 1.00 H new ATOM 0 HB3 GLN A 28 14.803 -10.009 0.852 1.00 1.00 H new ATOM 0 HG2 GLN A 28 16.305 -9.270 -1.122 1.00 1.00 H new ATOM 0 HG3 GLN A 28 15.298 -7.840 -1.228 1.00 1.00 H new ATOM 0 HE21 GLN A 28 15.111 -6.577 0.906 1.00 1.00 H new ATOM 0 HE22 GLN A 28 16.544 -6.563 1.940 1.00 1.00 H new ATOM 440 N GLY A 29 13.941 -9.577 -3.374 1.00 1.00 N ATOM 441 CA GLY A 29 13.517 -8.831 -4.555 1.00 1.00 C ATOM 442 C GLY A 29 13.309 -7.358 -4.228 1.00 1.00 C ATOM 443 O GLY A 29 13.530 -6.923 -3.098 1.00 1.00 O ATOM 0 H GLY A 29 14.747 -10.183 -3.526 1.00 1.00 H new ATOM 0 HA2 GLY A 29 14.267 -8.930 -5.340 1.00 1.00 H new ATOM 0 HA3 GLY A 29 12.591 -9.255 -4.943 1.00 1.00 H new ATOM 447 N SER A 30 12.879 -6.596 -5.228 1.00 1.00 N ATOM 448 CA SER A 30 12.629 -5.167 -5.059 1.00 1.00 C ATOM 449 C SER A 30 11.587 -4.688 -6.052 1.00 1.00 C ATOM 450 O SER A 30 11.405 -5.274 -7.116 1.00 1.00 O ATOM 451 CB SER A 30 13.916 -4.376 -5.238 1.00 1.00 C ATOM 452 OG SER A 30 14.698 -4.927 -6.287 1.00 1.00 O ATOM 0 H SER A 30 12.695 -6.945 -6.169 1.00 1.00 H new ATOM 0 HA SER A 30 12.253 -5.005 -4.049 1.00 1.00 H new ATOM 0 HB2 SER A 30 13.682 -3.335 -5.460 1.00 1.00 H new ATOM 0 HB3 SER A 30 14.486 -4.384 -4.309 1.00 1.00 H new ATOM 0 HG SER A 30 15.521 -4.405 -6.390 1.00 1.00 H new ATOM 458 N CYS A 31 10.904 -3.612 -5.695 1.00 1.00 N ATOM 459 CA CYS A 31 9.871 -3.039 -6.543 1.00 1.00 C ATOM 460 C CYS A 31 10.497 -2.201 -7.650 1.00 1.00 C ATOM 461 O CYS A 31 11.225 -1.245 -7.379 1.00 1.00 O ATOM 462 CB CYS A 31 8.942 -2.176 -5.698 1.00 1.00 C ATOM 463 SG CYS A 31 8.131 -3.116 -4.393 1.00 1.00 S ATOM 0 H CYS A 31 11.048 -3.115 -4.816 1.00 1.00 H new ATOM 0 HA CYS A 31 9.300 -3.846 -7.002 1.00 1.00 H new ATOM 0 HB2 CYS A 31 9.512 -1.360 -5.254 1.00 1.00 H new ATOM 0 HB3 CYS A 31 8.186 -1.724 -6.340 1.00 1.00 H new ATOM 468 N GLN A 32 10.214 -2.563 -8.897 1.00 1.00 N ATOM 469 CA GLN A 32 10.755 -1.838 -10.041 1.00 1.00 C ATOM 470 C GLN A 32 9.795 -1.906 -11.221 1.00 1.00 C ATOM 471 O GLN A 32 9.150 -2.928 -11.453 1.00 1.00 O ATOM 472 CB GLN A 32 12.108 -2.423 -10.434 1.00 1.00 C ATOM 473 CG GLN A 32 13.154 -2.158 -9.355 1.00 1.00 C ATOM 474 CD GLN A 32 14.461 -2.859 -9.701 1.00 1.00 C ATOM 475 OE1 GLN A 32 14.668 -3.285 -10.837 1.00 1.00 O ATOM 476 NE2 GLN A 32 15.346 -2.978 -8.718 1.00 1.00 N ATOM 0 H GLN A 32 9.615 -3.352 -9.141 1.00 1.00 H new ATOM 0 HA GLN A 32 10.884 -0.793 -9.761 1.00 1.00 H new ATOM 0 HB2 GLN A 32 12.011 -3.497 -10.595 1.00 1.00 H new ATOM 0 HB3 GLN A 32 12.436 -1.987 -11.378 1.00 1.00 H new ATOM 0 HG2 GLN A 32 13.323 -1.086 -9.259 1.00 1.00 H new ATOM 0 HG3 GLN A 32 12.789 -2.511 -8.391 1.00 1.00 H new ATOM 0 HE21 GLN A 32 15.132 -2.610 -7.791 1.00 1.00 H new ATOM 0 HE22 GLN A 32 16.240 -3.438 -8.890 1.00 1.00 H new ATOM 485 N SER A 33 9.703 -0.807 -11.963 1.00 1.00 N ATOM 486 CA SER A 33 8.821 -0.733 -13.121 1.00 1.00 C ATOM 487 C SER A 33 9.243 -1.747 -14.178 1.00 1.00 C ATOM 488 O SER A 33 10.230 -1.546 -14.887 1.00 1.00 O ATOM 489 CB SER A 33 8.859 0.673 -13.708 1.00 1.00 C ATOM 490 OG SER A 33 10.016 0.839 -14.517 1.00 1.00 O ATOM 0 H SER A 33 10.231 0.047 -11.782 1.00 1.00 H new ATOM 0 HA SER A 33 7.805 -0.964 -12.803 1.00 1.00 H new ATOM 0 HB2 SER A 33 7.963 0.851 -14.302 1.00 1.00 H new ATOM 0 HB3 SER A 33 8.860 1.410 -12.905 1.00 1.00 H new ATOM 0 HG SER A 33 10.600 0.058 -14.417 1.00 1.00 H new ATOM 496 N THR A 34 8.493 -2.839 -14.277 1.00 1.00 N ATOM 497 CA THR A 34 8.787 -3.889 -15.242 1.00 1.00 C ATOM 498 C THR A 34 8.066 -3.626 -16.558 1.00 1.00 C ATOM 499 O THR A 34 7.009 -2.995 -16.581 1.00 1.00 O ATOM 500 CB THR A 34 8.361 -5.243 -14.679 1.00 1.00 C ATOM 501 OG1 THR A 34 6.947 -5.302 -14.579 1.00 1.00 O ATOM 502 CG2 THR A 34 8.992 -5.483 -13.312 1.00 1.00 C ATOM 0 H THR A 34 7.673 -3.019 -13.697 1.00 1.00 H new ATOM 0 HA THR A 34 9.861 -3.897 -15.431 1.00 1.00 H new ATOM 0 HB THR A 34 8.706 -6.023 -15.358 1.00 1.00 H new ATOM 0 HG1 THR A 34 6.611 -6.040 -15.129 1.00 1.00 H new ATOM 0 HG21 THR A 34 8.675 -6.453 -12.930 1.00 1.00 H new ATOM 0 HG22 THR A 34 10.078 -5.467 -13.405 1.00 1.00 H new ATOM 0 HG23 THR A 34 8.675 -4.700 -12.623 1.00 1.00 H new ATOM 510 N ILE A 35 8.641 -4.116 -17.654 1.00 1.00 N ATOM 511 CA ILE A 35 8.046 -3.935 -18.974 1.00 1.00 C ATOM 512 C ILE A 35 6.683 -4.607 -19.025 1.00 1.00 C ATOM 513 O ILE A 35 5.765 -4.121 -19.684 1.00 1.00 O ATOM 514 CB ILE A 35 8.953 -4.521 -20.050 1.00 1.00 C ATOM 515 CG1 ILE A 35 10.414 -4.210 -19.741 1.00 1.00 C ATOM 516 CG2 ILE A 35 8.573 -3.982 -21.425 1.00 1.00 C ATOM 517 CD1 ILE A 35 11.198 -5.486 -19.456 1.00 1.00 C ATOM 0 H ILE A 35 9.516 -4.640 -17.653 1.00 1.00 H new ATOM 0 HA ILE A 35 7.927 -2.868 -19.160 1.00 1.00 H new ATOM 0 HB ILE A 35 8.822 -5.603 -20.058 1.00 1.00 H new ATOM 0 HG12 ILE A 35 10.863 -3.684 -20.583 1.00 1.00 H new ATOM 0 HG13 ILE A 35 10.473 -3.543 -18.881 1.00 1.00 H new ATOM 0 HG21 ILE A 35 9.232 -4.412 -22.179 1.00 1.00 H new ATOM 0 HG22 ILE A 35 7.541 -4.251 -21.649 1.00 1.00 H new ATOM 0 HG23 ILE A 35 8.674 -2.897 -21.431 1.00 1.00 H new ATOM 0 HD11 ILE A 35 12.236 -5.234 -19.239 1.00 1.00 H new ATOM 0 HD12 ILE A 35 10.762 -5.997 -18.598 1.00 1.00 H new ATOM 0 HD13 ILE A 35 11.158 -6.140 -20.327 1.00 1.00 H new ATOM 529 N SER A 36 6.552 -5.725 -18.317 1.00 1.00 N ATOM 530 CA SER A 36 5.296 -6.456 -18.271 1.00 1.00 C ATOM 531 C SER A 36 4.232 -5.589 -17.617 1.00 1.00 C ATOM 532 O SER A 36 3.044 -5.707 -17.917 1.00 1.00 O ATOM 533 CB SER A 36 5.476 -7.748 -17.482 1.00 1.00 C ATOM 534 OG SER A 36 5.428 -7.486 -16.087 1.00 1.00 O ATOM 0 H SER A 36 7.303 -6.143 -17.768 1.00 1.00 H new ATOM 0 HA SER A 36 4.984 -6.706 -19.285 1.00 1.00 H new ATOM 0 HB2 SER A 36 4.695 -8.459 -17.752 1.00 1.00 H new ATOM 0 HB3 SER A 36 6.429 -8.209 -17.739 1.00 1.00 H new ATOM 0 HG SER A 36 5.543 -8.324 -15.593 1.00 1.00 H new ATOM 540 N ALA A 37 4.676 -4.709 -16.725 1.00 1.00 N ATOM 541 CA ALA A 37 3.776 -3.803 -16.026 1.00 1.00 C ATOM 542 C ALA A 37 3.097 -2.872 -17.022 1.00 1.00 C ATOM 543 O ALA A 37 2.083 -2.247 -16.714 1.00 1.00 O ATOM 544 CB ALA A 37 4.558 -2.993 -14.994 1.00 1.00 C ATOM 0 H ALA A 37 5.658 -4.605 -16.470 1.00 1.00 H new ATOM 0 HA ALA A 37 3.010 -4.384 -15.513 1.00 1.00 H new ATOM 0 HB1 ALA A 37 3.880 -2.316 -14.473 1.00 1.00 H new ATOM 0 HB2 ALA A 37 5.019 -3.669 -14.274 1.00 1.00 H new ATOM 0 HB3 ALA A 37 5.333 -2.415 -15.497 1.00 1.00 H new ATOM 550 N LEU A 38 3.662 -2.792 -18.225 1.00 1.00 N ATOM 551 CA LEU A 38 3.118 -1.950 -19.279 1.00 1.00 C ATOM 552 C LEU A 38 1.716 -2.412 -19.644 1.00 1.00 C ATOM 553 O LEU A 38 0.827 -1.599 -19.897 1.00 1.00 O ATOM 554 CB LEU A 38 4.022 -2.011 -20.505 1.00 1.00 C ATOM 555 CG LEU A 38 5.339 -1.282 -20.262 1.00 1.00 C ATOM 556 CD1 LEU A 38 6.215 -1.325 -21.511 1.00 1.00 C ATOM 557 CD2 LEU A 38 5.081 0.162 -19.842 1.00 1.00 C ATOM 0 H LEU A 38 4.502 -3.305 -18.491 1.00 1.00 H new ATOM 0 HA LEU A 38 3.068 -0.921 -18.923 1.00 1.00 H new ATOM 0 HB2 LEU A 38 4.222 -3.052 -20.760 1.00 1.00 H new ATOM 0 HB3 LEU A 38 3.510 -1.566 -21.359 1.00 1.00 H new ATOM 0 HG LEU A 38 5.867 -1.788 -19.454 1.00 1.00 H new ATOM 0 HD11 LEU A 38 7.150 -0.800 -21.318 1.00 1.00 H new ATOM 0 HD12 LEU A 38 6.428 -2.362 -21.770 1.00 1.00 H new ATOM 0 HD13 LEU A 38 5.693 -0.844 -22.338 1.00 1.00 H new ATOM 0 HD21 LEU A 38 6.032 0.667 -19.673 1.00 1.00 H new ATOM 0 HD22 LEU A 38 4.531 0.677 -20.630 1.00 1.00 H new ATOM 0 HD23 LEU A 38 4.495 0.174 -18.923 1.00 1.00 H new ATOM 569 N TRP A 39 1.523 -3.726 -19.662 1.00 1.00 N ATOM 570 CA TRP A 39 0.227 -4.305 -19.987 1.00 1.00 C ATOM 571 C TRP A 39 -0.809 -3.829 -18.980 1.00 1.00 C ATOM 572 O TRP A 39 -2.009 -3.817 -19.257 1.00 1.00 O ATOM 573 CB TRP A 39 0.312 -5.830 -19.973 1.00 1.00 C ATOM 574 CG TRP A 39 1.655 -6.339 -20.406 1.00 1.00 C ATOM 575 CD1 TRP A 39 2.250 -7.511 -20.024 1.00 1.00 C ATOM 576 CD2 TRP A 39 2.577 -5.691 -21.306 1.00 1.00 C ATOM 577 NE1 TRP A 39 3.468 -7.604 -20.636 1.00 1.00 N ATOM 578 CE2 TRP A 39 3.701 -6.518 -21.422 1.00 1.00 C ATOM 579 CE3 TRP A 39 2.559 -4.492 -22.022 1.00 1.00 C ATOM 580 CZ2 TRP A 39 4.784 -6.183 -22.218 1.00 1.00 C ATOM 581 CZ3 TRP A 39 3.641 -4.150 -22.823 1.00 1.00 C ATOM 582 CH2 TRP A 39 4.743 -4.988 -22.920 1.00 1.00 C ATOM 0 H TRP A 39 2.250 -4.411 -19.455 1.00 1.00 H new ATOM 0 HA TRP A 39 -0.068 -3.984 -20.986 1.00 1.00 H new ATOM 0 HB2 TRP A 39 0.097 -6.193 -18.968 1.00 1.00 H new ATOM 0 HB3 TRP A 39 -0.456 -6.239 -20.630 1.00 1.00 H new ATOM 0 HD1 TRP A 39 1.827 -8.241 -19.350 1.00 1.00 H new ATOM 0 HE1 TRP A 39 4.116 -8.383 -20.519 1.00 1.00 H new ATOM 0 HE3 TRP A 39 1.706 -3.833 -21.953 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 5.640 -6.837 -22.290 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 3.625 -3.222 -23.376 1.00 1.00 H new ATOM 0 HH2 TRP A 39 5.576 -4.707 -23.548 1.00 1.00 H new ATOM 593 N LYS A 40 -0.327 -3.426 -17.809 1.00 1.00 N ATOM 594 CA LYS A 40 -1.190 -2.930 -16.745 1.00 1.00 C ATOM 595 C LYS A 40 -0.745 -1.535 -16.332 1.00 1.00 C ATOM 596 O LYS A 40 -0.737 -1.199 -15.148 1.00 1.00 O ATOM 597 CB LYS A 40 -1.132 -3.873 -15.546 1.00 1.00 C ATOM 598 CG LYS A 40 0.310 -4.190 -15.160 1.00 1.00 C ATOM 599 CD LYS A 40 0.375 -5.338 -14.157 1.00 1.00 C ATOM 600 CE LYS A 40 1.108 -4.921 -12.886 1.00 1.00 C ATOM 601 NZ LYS A 40 2.576 -5.152 -13.007 1.00 1.00 N ATOM 0 H LYS A 40 0.665 -3.434 -17.573 1.00 1.00 H new ATOM 0 HA LYS A 40 -2.217 -2.884 -17.108 1.00 1.00 H new ATOM 0 HB2 LYS A 40 -1.646 -3.420 -14.699 1.00 1.00 H new ATOM 0 HB3 LYS A 40 -1.659 -4.797 -15.782 1.00 1.00 H new ATOM 0 HG2 LYS A 40 0.879 -4.451 -16.052 1.00 1.00 H new ATOM 0 HG3 LYS A 40 0.778 -3.303 -14.732 1.00 1.00 H new ATOM 0 HD2 LYS A 40 -0.635 -5.663 -13.907 1.00 1.00 H new ATOM 0 HD3 LYS A 40 0.882 -6.191 -14.609 1.00 1.00 H new ATOM 0 HE2 LYS A 40 0.919 -3.867 -12.684 1.00 1.00 H new ATOM 0 HE3 LYS A 40 0.718 -5.483 -12.038 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 2.927 -5.615 -12.145 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 2.765 -5.761 -13.829 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 3.062 -4.241 -13.132 1.00 1.00 H new ATOM 615 N LYS A 41 -0.365 -0.729 -17.322 1.00 1.00 N ATOM 616 CA LYS A 41 0.095 0.635 -17.078 1.00 1.00 C ATOM 617 C LYS A 41 -0.646 1.246 -15.898 1.00 1.00 C ATOM 618 O LYS A 41 -1.849 1.497 -15.966 1.00 1.00 O ATOM 619 CB LYS A 41 -0.113 1.487 -18.326 1.00 1.00 C ATOM 620 CG LYS A 41 1.222 1.937 -18.914 1.00 1.00 C ATOM 621 CD LYS A 41 1.885 2.996 -18.038 1.00 1.00 C ATOM 622 CE LYS A 41 3.378 3.103 -18.332 1.00 1.00 C ATOM 623 NZ LYS A 41 3.900 4.459 -17.996 1.00 1.00 N ATOM 0 H LYS A 41 -0.367 -1.000 -18.305 1.00 1.00 H new ATOM 0 HA LYS A 41 1.158 0.606 -16.840 1.00 1.00 H new ATOM 0 HB2 LYS A 41 -0.668 0.917 -19.071 1.00 1.00 H new ATOM 0 HB3 LYS A 41 -0.717 2.360 -18.078 1.00 1.00 H new ATOM 0 HG2 LYS A 41 1.885 1.078 -19.015 1.00 1.00 H new ATOM 0 HG3 LYS A 41 1.064 2.337 -19.916 1.00 1.00 H new ATOM 0 HD2 LYS A 41 1.409 3.962 -18.208 1.00 1.00 H new ATOM 0 HD3 LYS A 41 1.736 2.747 -16.987 1.00 1.00 H new ATOM 0 HE2 LYS A 41 3.919 2.350 -17.758 1.00 1.00 H new ATOM 0 HE3 LYS A 41 3.559 2.892 -19.386 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 4.918 4.501 -18.207 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 3.399 5.174 -18.562 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 3.748 4.649 -16.985 1.00 1.00 H new ATOM 637 N CYS A 42 0.083 1.481 -14.814 1.00 1.00 N ATOM 638 CA CYS A 42 -0.491 2.060 -13.605 1.00 1.00 C ATOM 639 C CYS A 42 -1.096 3.425 -13.908 1.00 1.00 C ATOM 640 O CYS A 42 -0.327 4.399 -14.050 1.00 0.00 O ATOM 641 CB CYS A 42 0.592 2.194 -12.542 1.00 1.00 C ATOM 642 SG CYS A 42 -0.083 2.322 -10.877 1.00 1.00 S ATOM 643 OXT CYS A 42 -2.337 3.519 -14.001 1.00 0.00 O ATOM 0 H CYS A 42 1.080 1.278 -14.747 1.00 1.00 H new ATOM 0 HA CYS A 42 -1.281 1.405 -13.236 1.00 1.00 H new ATOM 0 HB2 CYS A 42 1.257 1.332 -12.595 1.00 1.00 H new ATOM 0 HB3 CYS A 42 1.196 3.076 -12.754 1.00 1.00 H new