USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 252 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 Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 107:sc= -3.52! USER MOD Single : A 14 GLN : amide:sc= -1.37 X(o=-1.4,f=-0.91) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 148:sc= -0.367 (180deg=-1.23!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.655 X(o=-0.66,f=-0.89) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot -150:sc= -2.11! USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 45 N ASP A 5 -8.159 0.399 -0.157 1.00 0.20 N ATOM 46 CA ASP A 5 -7.100 -0.429 -0.705 1.00 0.25 C ATOM 47 C ASP A 5 -7.262 -0.650 -2.201 1.00 0.23 C ATOM 48 O ASP A 5 -8.239 -1.243 -2.657 1.00 0.26 O ATOM 49 CB ASP A 5 -7.065 -1.774 0.010 1.00 0.32 C ATOM 50 CG ASP A 5 -8.337 -2.575 -0.196 1.00 0.40 C ATOM 51 OD1 ASP A 5 -9.433 -2.008 -0.006 1.00 1.24 O ATOM 52 OD2 ASP A 5 -8.236 -3.769 -0.548 1.00 1.11 O ATOM 0 HA ASP A 5 -6.160 0.100 -0.547 1.00 0.25 H new ATOM 0 HB2 ASP A 5 -6.214 -2.351 -0.350 1.00 0.32 H new ATOM 0 HB3 ASP A 5 -6.911 -1.611 1.077 1.00 0.32 H new ATOM 57 N TYR A 6 -6.276 -0.185 -2.952 1.00 0.19 N ATOM 58 CA TYR A 6 -6.266 -0.342 -4.399 1.00 0.20 C ATOM 59 C TYR A 6 -6.093 -1.811 -4.780 1.00 0.19 C ATOM 60 O TYR A 6 -6.299 -2.190 -5.933 1.00 0.23 O ATOM 61 CB TYR A 6 -5.129 0.485 -5.010 1.00 0.20 C ATOM 62 CG TYR A 6 -5.548 1.875 -5.430 1.00 0.41 C ATOM 63 CD1 TYR A 6 -6.132 2.750 -4.523 1.00 1.24 C ATOM 64 CD2 TYR A 6 -5.358 2.312 -6.735 1.00 1.37 C ATOM 65 CE1 TYR A 6 -6.516 4.022 -4.905 1.00 1.33 C ATOM 66 CE2 TYR A 6 -5.739 3.582 -7.124 1.00 1.54 C ATOM 67 CZ TYR A 6 -6.317 4.433 -6.206 1.00 0.94 C ATOM 68 OH TYR A 6 -6.697 5.698 -6.590 1.00 1.21 O ATOM 0 H TYR A 6 -5.465 0.309 -2.579 1.00 0.19 H new ATOM 0 HA TYR A 6 -7.221 0.012 -4.789 1.00 0.20 H new ATOM 0 HB2 TYR A 6 -4.318 0.563 -4.286 1.00 0.20 H new ATOM 0 HB3 TYR A 6 -4.733 -0.043 -5.877 1.00 0.20 H new ATOM 0 HD1 TYR A 6 -6.289 2.432 -3.503 1.00 1.24 H new ATOM 0 HD2 TYR A 6 -4.905 1.649 -7.457 1.00 1.37 H new ATOM 0 HE1 TYR A 6 -6.970 4.690 -4.188 1.00 1.33 H new ATOM 0 HE2 TYR A 6 -5.585 3.907 -8.142 1.00 1.54 H new ATOM 0 HH TYR A 6 -6.486 5.829 -7.538 1.00 1.21 H new ATOM 78 N LEU A 7 -5.704 -2.634 -3.804 1.00 0.18 N ATOM 79 CA LEU A 7 -5.491 -4.058 -4.040 1.00 0.19 C ATOM 80 C LEU A 7 -5.784 -4.858 -2.773 1.00 0.20 C ATOM 81 O LEU A 7 -6.111 -4.281 -1.736 1.00 0.20 O ATOM 82 CB LEU A 7 -4.053 -4.288 -4.505 1.00 0.18 C ATOM 83 CG LEU A 7 -3.842 -4.150 -6.012 1.00 0.21 C ATOM 84 CD1 LEU A 7 -2.491 -3.526 -6.301 1.00 0.24 C ATOM 85 CD2 LEU A 7 -3.968 -5.500 -6.705 1.00 0.21 C ATOM 0 H LEU A 7 -5.531 -2.336 -2.844 1.00 0.18 H new ATOM 0 HA LEU A 7 -6.173 -4.399 -4.818 1.00 0.19 H new ATOM 0 HB2 LEU A 7 -3.402 -3.579 -3.994 1.00 0.18 H new ATOM 0 HB3 LEU A 7 -3.741 -5.286 -4.198 1.00 0.18 H new ATOM 0 HG LEU A 7 -4.619 -3.495 -6.407 1.00 0.21 H new ATOM 0 HD11 LEU A 7 -2.356 -3.434 -7.379 1.00 0.24 H new ATOM 0 HD12 LEU A 7 -2.441 -2.538 -5.844 1.00 0.24 H new ATOM 0 HD13 LEU A 7 -1.703 -4.157 -5.889 1.00 0.24 H new ATOM 0 HD21 LEU A 7 -3.814 -5.375 -7.777 1.00 0.21 H new ATOM 0 HD22 LEU A 7 -3.218 -6.184 -6.308 1.00 0.21 H new ATOM 0 HD23 LEU A 7 -4.963 -5.909 -6.527 1.00 0.21 H new ATOM 97 N PRO A 8 -5.668 -6.199 -2.823 1.00 0.21 N ATOM 98 CA PRO A 8 -5.919 -7.045 -1.671 1.00 0.23 C ATOM 99 C PRO A 8 -4.703 -7.155 -0.768 1.00 0.21 C ATOM 100 O PRO A 8 -3.598 -6.747 -1.126 1.00 0.18 O ATOM 101 CB PRO A 8 -6.280 -8.381 -2.286 1.00 0.26 C ATOM 102 CG PRO A 8 -5.454 -8.442 -3.511 1.00 0.25 C ATOM 103 CD PRO A 8 -5.265 -7.015 -3.990 1.00 0.22 C ATOM 0 HA PRO A 8 -6.703 -6.649 -1.026 1.00 0.23 H new ATOM 0 HB2 PRO A 8 -6.055 -9.206 -1.610 1.00 0.26 H new ATOM 0 HB3 PRO A 8 -7.343 -8.440 -2.518 1.00 0.26 H new ATOM 0 HG2 PRO A 8 -4.492 -8.910 -3.304 1.00 0.25 H new ATOM 0 HG3 PRO A 8 -5.943 -9.044 -4.277 1.00 0.25 H new ATOM 0 HD2 PRO A 8 -4.231 -6.822 -4.276 1.00 0.22 H new ATOM 0 HD3 PRO A 8 -5.883 -6.800 -4.862 1.00 0.22 H new ATOM 111 N LYS A 9 -4.934 -7.693 0.408 1.00 0.23 N ATOM 112 CA LYS A 9 -3.888 -7.860 1.415 1.00 0.23 C ATOM 113 C LYS A 9 -2.656 -8.564 0.849 1.00 0.22 C ATOM 114 O LYS A 9 -1.556 -8.429 1.387 1.00 0.22 O ATOM 115 CB LYS A 9 -4.431 -8.644 2.610 1.00 0.26 C ATOM 116 CG LYS A 9 -5.689 -8.039 3.214 1.00 0.30 C ATOM 117 CD LYS A 9 -6.489 -9.074 3.990 1.00 1.00 C ATOM 118 CE LYS A 9 -7.966 -9.019 3.636 1.00 1.48 C ATOM 119 NZ LYS A 9 -8.615 -7.779 4.145 1.00 2.12 N ATOM 0 H LYS A 9 -5.850 -8.030 0.702 1.00 0.23 H new ATOM 0 HA LYS A 9 -3.582 -6.865 1.737 1.00 0.23 H new ATOM 0 HB2 LYS A 9 -4.644 -9.666 2.297 1.00 0.26 H new ATOM 0 HB3 LYS A 9 -3.660 -8.700 3.378 1.00 0.26 H new ATOM 0 HG2 LYS A 9 -5.417 -7.217 3.876 1.00 0.30 H new ATOM 0 HG3 LYS A 9 -6.308 -7.618 2.422 1.00 0.30 H new ATOM 0 HD2 LYS A 9 -6.100 -10.070 3.777 1.00 1.00 H new ATOM 0 HD3 LYS A 9 -6.364 -8.905 5.059 1.00 1.00 H new ATOM 0 HE2 LYS A 9 -8.082 -9.071 2.553 1.00 1.48 H new ATOM 0 HE3 LYS A 9 -8.472 -9.890 4.053 1.00 1.48 H new ATOM 0 HZ1 LYS A 9 -9.621 -7.781 3.882 1.00 2.12 H new ATOM 0 HZ2 LYS A 9 -8.528 -7.741 5.181 1.00 2.12 H new ATOM 0 HZ3 LYS A 9 -8.150 -6.947 3.728 1.00 2.12 H new ATOM 133 N SER A 10 -2.842 -9.321 -0.225 1.00 0.22 N ATOM 134 CA SER A 10 -1.739 -10.049 -0.843 1.00 0.23 C ATOM 135 C SER A 10 -0.856 -9.132 -1.689 1.00 0.22 C ATOM 136 O SER A 10 0.295 -9.463 -1.974 1.00 0.24 O ATOM 137 CB SER A 10 -2.280 -11.188 -1.709 1.00 0.27 C ATOM 138 OG SER A 10 -1.269 -11.715 -2.550 1.00 1.24 O ATOM 0 H SER A 10 -3.743 -9.447 -0.686 1.00 0.22 H new ATOM 0 HA SER A 10 -1.125 -10.458 -0.040 1.00 0.23 H new ATOM 0 HB2 SER A 10 -2.674 -11.978 -1.070 1.00 0.27 H new ATOM 0 HB3 SER A 10 -3.109 -10.825 -2.316 1.00 0.27 H new ATOM 0 HG SER A 10 -1.640 -12.442 -3.092 1.00 1.24 H new ATOM 144 N GLU A 11 -1.397 -7.988 -2.104 1.00 0.23 N ATOM 145 CA GLU A 11 -0.646 -7.051 -2.930 1.00 0.26 C ATOM 146 C GLU A 11 -0.068 -5.916 -2.107 1.00 0.26 C ATOM 147 O GLU A 11 1.043 -5.449 -2.357 1.00 0.30 O ATOM 148 CB GLU A 11 -1.579 -6.461 -3.979 1.00 0.31 C ATOM 149 CG GLU A 11 -1.373 -7.007 -5.380 1.00 0.38 C ATOM 150 CD GLU A 11 -0.708 -6.006 -6.305 1.00 0.53 C ATOM 151 OE1 GLU A 11 0.041 -5.141 -5.804 1.00 1.31 O ATOM 152 OE2 GLU A 11 -0.935 -6.087 -7.531 1.00 1.16 O ATOM 0 H GLU A 11 -2.347 -7.691 -1.882 1.00 0.23 H new ATOM 0 HA GLU A 11 0.177 -7.594 -3.394 1.00 0.26 H new ATOM 0 HB2 GLU A 11 -2.610 -6.648 -3.677 1.00 0.31 H new ATOM 0 HB3 GLU A 11 -1.444 -5.380 -4.000 1.00 0.31 H new ATOM 0 HG2 GLU A 11 -0.763 -7.909 -5.328 1.00 0.38 H new ATOM 0 HG3 GLU A 11 -2.337 -7.298 -5.798 1.00 0.38 H new ATOM 159 N CYS A 12 -0.840 -5.467 -1.137 1.00 0.26 N ATOM 160 CA CYS A 12 -0.425 -4.375 -0.284 1.00 0.30 C ATOM 161 C CYS A 12 0.118 -4.906 1.028 1.00 0.24 C ATOM 162 O CYS A 12 -0.622 -5.447 1.850 1.00 0.28 O ATOM 163 CB CYS A 12 -1.604 -3.440 -0.054 1.00 0.46 C ATOM 164 SG CYS A 12 -1.784 -2.163 -1.322 1.00 0.80 S ATOM 0 H CYS A 12 -1.762 -5.845 -0.921 1.00 0.26 H new ATOM 0 HA CYS A 12 0.375 -3.816 -0.770 1.00 0.30 H new ATOM 0 HB2 CYS A 12 -2.520 -4.029 -0.013 1.00 0.46 H new ATOM 0 HB3 CYS A 12 -1.490 -2.960 0.918 1.00 0.46 H new ATOM 169 N THR A 13 1.421 -4.761 1.208 1.00 0.22 N ATOM 170 CA THR A 13 2.080 -5.240 2.410 1.00 0.20 C ATOM 171 C THR A 13 2.795 -4.098 3.114 1.00 0.22 C ATOM 172 O THR A 13 3.363 -3.222 2.464 1.00 0.23 O ATOM 173 CB THR A 13 3.070 -6.354 2.044 1.00 0.19 C ATOM 174 OG1 THR A 13 3.872 -5.975 0.942 1.00 0.19 O ATOM 175 CG2 THR A 13 2.389 -7.657 1.674 1.00 0.21 C ATOM 0 H THR A 13 2.043 -4.314 0.535 1.00 0.22 H new ATOM 0 HA THR A 13 1.331 -5.642 3.093 1.00 0.20 H new ATOM 0 HB THR A 13 3.672 -6.507 2.940 1.00 0.19 H new ATOM 0 HG1 THR A 13 4.780 -5.776 1.252 1.00 0.19 H new ATOM 0 HG21 THR A 13 3.143 -8.404 1.426 1.00 0.21 H new ATOM 0 HG22 THR A 13 1.794 -8.009 2.517 1.00 0.21 H new ATOM 0 HG23 THR A 13 1.740 -7.497 0.813 1.00 0.21 H new ATOM 183 N GLN A 14 2.775 -4.111 4.445 1.00 0.29 N ATOM 184 CA GLN A 14 3.443 -3.070 5.221 1.00 0.33 C ATOM 185 C GLN A 14 4.860 -2.870 4.698 1.00 0.28 C ATOM 186 O GLN A 14 5.414 -1.772 4.751 1.00 0.31 O ATOM 187 CB GLN A 14 3.461 -3.440 6.704 1.00 0.42 C ATOM 188 CG GLN A 14 2.106 -3.291 7.380 1.00 0.72 C ATOM 189 CD GLN A 14 1.163 -4.436 7.059 1.00 0.88 C ATOM 190 OE1 GLN A 14 1.192 -5.479 7.713 1.00 1.81 O ATOM 191 NE2 GLN A 14 0.319 -4.249 6.047 1.00 0.77 N ATOM 0 H GLN A 14 2.308 -4.825 5.004 1.00 0.29 H new ATOM 0 HA GLN A 14 2.893 -2.135 5.113 1.00 0.33 H new ATOM 0 HB2 GLN A 14 3.800 -4.470 6.810 1.00 0.42 H new ATOM 0 HB3 GLN A 14 4.187 -2.811 7.219 1.00 0.42 H new ATOM 0 HG2 GLN A 14 2.247 -3.234 8.459 1.00 0.72 H new ATOM 0 HG3 GLN A 14 1.650 -2.352 7.068 1.00 0.72 H new ATOM 0 HE21 GLN A 14 0.328 -3.369 5.531 1.00 0.77 H new ATOM 0 HE22 GLN A 14 -0.337 -4.986 5.787 1.00 0.77 H new ATOM 200 N PHE A 15 5.420 -3.948 4.159 1.00 0.25 N ATOM 201 CA PHE A 15 6.749 -3.927 3.577 1.00 0.26 C ATOM 202 C PHE A 15 6.826 -2.952 2.409 1.00 0.22 C ATOM 203 O PHE A 15 7.856 -2.322 2.178 1.00 0.24 O ATOM 204 CB PHE A 15 7.121 -5.334 3.109 1.00 0.29 C ATOM 205 CG PHE A 15 8.060 -6.045 4.036 1.00 0.37 C ATOM 206 CD1 PHE A 15 9.399 -5.694 4.073 1.00 1.14 C ATOM 207 CD2 PHE A 15 7.612 -7.058 4.868 1.00 1.25 C ATOM 208 CE1 PHE A 15 10.276 -6.338 4.920 1.00 1.17 C ATOM 209 CE2 PHE A 15 8.486 -7.709 5.720 1.00 1.29 C ATOM 210 CZ PHE A 15 9.820 -7.348 5.746 1.00 0.52 C ATOM 0 H PHE A 15 4.962 -4.858 4.115 1.00 0.25 H new ATOM 0 HA PHE A 15 7.454 -3.593 4.338 1.00 0.26 H new ATOM 0 HB2 PHE A 15 6.211 -5.925 3.003 1.00 0.29 H new ATOM 0 HB3 PHE A 15 7.577 -5.271 2.121 1.00 0.29 H new ATOM 0 HD1 PHE A 15 9.761 -4.905 3.430 1.00 1.14 H new ATOM 0 HD2 PHE A 15 6.570 -7.342 4.851 1.00 1.25 H new ATOM 0 HE1 PHE A 15 11.318 -6.054 4.938 1.00 1.17 H new ATOM 0 HE2 PHE A 15 8.127 -8.498 6.364 1.00 1.29 H new ATOM 0 HZ PHE A 15 10.505 -7.854 6.410 1.00 0.52 H new ATOM 220 N ARG A 16 5.730 -2.838 1.673 1.00 0.19 N ATOM 221 CA ARG A 16 5.670 -1.948 0.523 1.00 0.20 C ATOM 222 C ARG A 16 5.850 -0.496 0.937 1.00 0.17 C ATOM 223 O ARG A 16 6.644 0.224 0.344 1.00 0.19 O ATOM 224 CB ARG A 16 4.347 -2.130 -0.222 1.00 0.32 C ATOM 225 CG ARG A 16 3.990 -3.577 -0.477 1.00 0.24 C ATOM 226 CD ARG A 16 4.941 -4.221 -1.472 1.00 0.40 C ATOM 227 NE ARG A 16 4.322 -5.345 -2.172 1.00 0.78 N ATOM 228 CZ ARG A 16 4.950 -6.091 -3.078 1.00 0.89 C ATOM 229 NH1 ARG A 16 6.213 -5.837 -3.398 1.00 1.49 N ATOM 230 NH2 ARG A 16 4.313 -7.094 -3.666 1.00 1.39 N ATOM 0 H ARG A 16 4.868 -3.352 1.853 1.00 0.19 H new ATOM 0 HA ARG A 16 6.490 -2.209 -0.146 1.00 0.20 H new ATOM 0 HB2 ARG A 16 3.548 -1.663 0.354 1.00 0.32 H new ATOM 0 HB3 ARG A 16 4.401 -1.604 -1.175 1.00 0.32 H new ATOM 0 HG2 ARG A 16 4.016 -4.130 0.462 1.00 0.24 H new ATOM 0 HG3 ARG A 16 2.970 -3.639 -0.855 1.00 0.24 H new ATOM 0 HD2 ARG A 16 5.265 -3.476 -2.198 1.00 0.40 H new ATOM 0 HD3 ARG A 16 5.833 -4.566 -0.950 1.00 0.40 H new ATOM 0 HE ARG A 16 3.352 -5.571 -1.953 1.00 0.78 H new ATOM 0 HH11 ARG A 16 6.708 -5.066 -2.949 1.00 1.49 H new ATOM 0 HH12 ARG A 16 6.689 -6.412 -4.093 1.00 1.49 H new ATOM 0 HH21 ARG A 16 3.342 -7.294 -3.424 1.00 1.39 H new ATOM 0 HH22 ARG A 16 4.793 -7.666 -4.360 1.00 1.39 H new ATOM 244 N CYS A 17 5.116 -0.063 1.952 1.00 0.24 N ATOM 245 CA CYS A 17 5.221 1.315 2.416 1.00 0.33 C ATOM 246 C CYS A 17 6.589 1.591 3.028 1.00 0.34 C ATOM 247 O CYS A 17 7.027 2.738 3.103 1.00 0.45 O ATOM 248 CB CYS A 17 4.127 1.633 3.427 1.00 0.48 C ATOM 249 SG CYS A 17 2.548 2.139 2.676 1.00 0.58 S ATOM 0 H CYS A 17 4.448 -0.638 2.466 1.00 0.24 H new ATOM 0 HA CYS A 17 5.096 1.961 1.547 1.00 0.33 H new ATOM 0 HB2 CYS A 17 3.956 0.755 4.050 1.00 0.48 H new ATOM 0 HB3 CYS A 17 4.476 2.428 4.086 1.00 0.48 H new ATOM 254 N ARG A 18 7.256 0.540 3.473 1.00 0.30 N ATOM 255 CA ARG A 18 8.573 0.682 4.083 1.00 0.40 C ATOM 256 C ARG A 18 9.604 1.153 3.089 1.00 0.41 C ATOM 257 O ARG A 18 10.405 2.048 3.358 1.00 0.51 O ATOM 258 CB ARG A 18 9.065 -0.668 4.608 1.00 0.45 C ATOM 259 CG ARG A 18 9.515 -0.634 6.059 1.00 0.60 C ATOM 260 CD ARG A 18 11.029 -0.553 6.171 1.00 1.08 C ATOM 261 NE ARG A 18 11.455 0.009 7.451 1.00 1.48 N ATOM 262 CZ ARG A 18 12.676 0.487 7.681 1.00 2.14 C ATOM 263 NH1 ARG A 18 13.592 0.477 6.720 1.00 2.62 N ATOM 264 NH2 ARG A 18 12.981 0.978 8.874 1.00 2.87 N ATOM 0 H ARG A 18 6.912 -0.419 3.425 1.00 0.30 H new ATOM 0 HA ARG A 18 8.461 1.411 4.885 1.00 0.40 H new ATOM 0 HB2 ARG A 18 8.266 -1.402 4.502 1.00 0.45 H new ATOM 0 HB3 ARG A 18 9.894 -1.008 3.988 1.00 0.45 H new ATOM 0 HG2 ARG A 18 9.066 0.223 6.560 1.00 0.60 H new ATOM 0 HG3 ARG A 18 9.158 -1.527 6.573 1.00 0.60 H new ATOM 0 HD2 ARG A 18 11.455 -1.549 6.053 1.00 1.08 H new ATOM 0 HD3 ARG A 18 11.420 0.059 5.358 1.00 1.08 H new ATOM 0 HE ARG A 18 10.777 0.037 8.213 1.00 1.48 H new ATOM 0 HH11 ARG A 18 13.362 0.102 5.800 1.00 2.62 H new ATOM 0 HH12 ARG A 18 14.526 0.845 6.902 1.00 2.62 H new ATOM 0 HH21 ARG A 18 12.280 0.989 9.615 1.00 2.87 H new ATOM 0 HH22 ARG A 18 13.916 1.344 9.051 1.00 2.87 H new ATOM 278 N THR A 19 9.624 0.463 1.976 1.00 0.36 N ATOM 279 CA THR A 19 10.604 0.698 0.947 1.00 0.41 C ATOM 280 C THR A 19 10.002 1.182 -0.378 1.00 0.38 C ATOM 281 O THR A 19 10.651 1.911 -1.128 1.00 0.59 O ATOM 282 CB THR A 19 11.365 -0.609 0.804 1.00 0.48 C ATOM 283 OG1 THR A 19 12.237 -0.594 -0.313 1.00 0.56 O ATOM 284 CG2 THR A 19 10.449 -1.805 0.689 1.00 0.46 C ATOM 0 H THR A 19 8.959 -0.279 1.758 1.00 0.36 H new ATOM 0 HA THR A 19 11.266 1.517 1.229 1.00 0.41 H new ATOM 0 HB THR A 19 11.950 -0.703 1.719 1.00 0.48 H new ATOM 0 HG1 THR A 19 12.710 -1.451 -0.371 1.00 0.56 H new ATOM 0 HG21 THR A 19 11.045 -2.712 0.589 1.00 0.46 H new ATOM 0 HG22 THR A 19 9.829 -1.875 1.582 1.00 0.46 H new ATOM 0 HG23 THR A 19 9.811 -1.692 -0.188 1.00 0.46 H new ATOM 292 N SER A 20 8.772 0.767 -0.670 1.00 0.33 N ATOM 293 CA SER A 20 8.105 1.156 -1.915 1.00 0.32 C ATOM 294 C SER A 20 7.097 2.285 -1.691 1.00 0.28 C ATOM 295 O SER A 20 6.149 2.142 -0.920 1.00 0.42 O ATOM 296 CB SER A 20 7.399 -0.051 -2.534 1.00 0.35 C ATOM 297 OG SER A 20 8.195 -1.219 -2.427 1.00 0.73 O ATOM 0 H SER A 20 8.216 0.163 -0.065 1.00 0.33 H new ATOM 0 HA SER A 20 8.872 1.522 -2.597 1.00 0.32 H new ATOM 0 HB2 SER A 20 6.443 -0.212 -2.036 1.00 0.35 H new ATOM 0 HB3 SER A 20 7.182 0.150 -3.583 1.00 0.35 H new ATOM 0 HG SER A 20 7.720 -1.976 -2.829 1.00 0.73 H new ATOM 303 N MET A 21 7.306 3.407 -2.375 1.00 0.27 N ATOM 304 CA MET A 21 6.417 4.561 -2.252 1.00 0.25 C ATOM 305 C MET A 21 5.141 4.378 -3.074 1.00 0.25 C ATOM 306 O MET A 21 4.078 4.876 -2.706 1.00 0.38 O ATOM 307 CB MET A 21 7.138 5.833 -2.700 1.00 0.35 C ATOM 308 CG MET A 21 8.346 6.185 -1.847 1.00 0.42 C ATOM 309 SD MET A 21 9.858 5.388 -2.422 1.00 0.95 S ATOM 310 CE MET A 21 10.019 6.106 -4.055 1.00 1.66 C ATOM 0 H MET A 21 8.084 3.542 -3.021 1.00 0.27 H new ATOM 0 HA MET A 21 6.136 4.650 -1.203 1.00 0.25 H new ATOM 0 HB2 MET A 21 7.458 5.713 -3.735 1.00 0.35 H new ATOM 0 HB3 MET A 21 6.434 6.665 -2.678 1.00 0.35 H new ATOM 0 HG2 MET A 21 8.486 7.266 -1.850 1.00 0.42 H new ATOM 0 HG3 MET A 21 8.155 5.891 -0.815 1.00 0.42 H new ATOM 0 HE1 MET A 21 11.075 6.200 -4.308 1.00 1.66 H new ATOM 0 HE2 MET A 21 9.527 5.464 -4.785 1.00 1.66 H new ATOM 0 HE3 MET A 21 9.554 7.092 -4.067 1.00 1.66 H new ATOM 320 N LYS A 22 5.257 3.673 -4.192 1.00 0.28 N ATOM 321 CA LYS A 22 4.118 3.437 -5.077 1.00 0.35 C ATOM 322 C LYS A 22 2.939 2.803 -4.335 1.00 0.32 C ATOM 323 O LYS A 22 1.839 3.354 -4.308 1.00 0.47 O ATOM 324 CB LYS A 22 4.541 2.535 -6.239 1.00 0.45 C ATOM 325 CG LYS A 22 3.672 2.686 -7.478 1.00 0.58 C ATOM 326 CD LYS A 22 2.873 1.423 -7.759 1.00 1.33 C ATOM 327 CE LYS A 22 3.732 0.357 -8.421 1.00 1.62 C ATOM 328 NZ LYS A 22 2.983 -0.914 -8.624 1.00 2.35 N ATOM 0 H LYS A 22 6.130 3.253 -4.510 1.00 0.28 H new ATOM 0 HA LYS A 22 3.790 4.404 -5.457 1.00 0.35 H new ATOM 0 HB2 LYS A 22 5.575 2.757 -6.502 1.00 0.45 H new ATOM 0 HB3 LYS A 22 4.512 1.496 -5.910 1.00 0.45 H new ATOM 0 HG2 LYS A 22 2.991 3.526 -7.345 1.00 0.58 H new ATOM 0 HG3 LYS A 22 4.300 2.918 -8.338 1.00 0.58 H new ATOM 0 HD2 LYS A 22 2.464 1.035 -6.826 1.00 1.33 H new ATOM 0 HD3 LYS A 22 2.027 1.662 -8.403 1.00 1.33 H new ATOM 0 HE2 LYS A 22 4.090 0.725 -9.383 1.00 1.62 H new ATOM 0 HE3 LYS A 22 4.611 0.166 -7.806 1.00 1.62 H new ATOM 0 HZ1 LYS A 22 3.604 -1.614 -9.078 1.00 2.35 H new ATOM 0 HZ2 LYS A 22 2.663 -1.279 -7.704 1.00 2.35 H new ATOM 0 HZ3 LYS A 22 2.158 -0.737 -9.232 1.00 2.35 H new ATOM 342 N TYR A 23 3.176 1.632 -3.756 1.00 0.24 N ATOM 343 CA TYR A 23 2.141 0.894 -3.033 1.00 0.23 C ATOM 344 C TYR A 23 1.450 1.738 -1.964 1.00 0.25 C ATOM 345 O TYR A 23 0.332 1.430 -1.551 1.00 0.33 O ATOM 346 CB TYR A 23 2.749 -0.334 -2.362 1.00 0.25 C ATOM 347 CG TYR A 23 3.293 -1.361 -3.325 1.00 0.25 C ATOM 348 CD1 TYR A 23 4.563 -1.226 -3.868 1.00 1.16 C ATOM 349 CD2 TYR A 23 2.540 -2.471 -3.681 1.00 1.26 C ATOM 350 CE1 TYR A 23 5.068 -2.169 -4.741 1.00 1.18 C ATOM 351 CE2 TYR A 23 3.037 -3.418 -4.554 1.00 1.26 C ATOM 352 CZ TYR A 23 4.301 -3.264 -5.081 1.00 0.36 C ATOM 353 OH TYR A 23 4.800 -4.206 -5.951 1.00 0.44 O ATOM 0 H TYR A 23 4.084 1.168 -3.772 1.00 0.24 H new ATOM 0 HA TYR A 23 1.393 0.605 -3.771 1.00 0.23 H new ATOM 0 HB2 TYR A 23 3.553 -0.012 -1.700 1.00 0.25 H new ATOM 0 HB3 TYR A 23 1.991 -0.805 -1.737 1.00 0.25 H new ATOM 0 HD1 TYR A 23 5.166 -0.370 -3.604 1.00 1.16 H new ATOM 0 HD2 TYR A 23 1.550 -2.596 -3.269 1.00 1.26 H new ATOM 0 HE1 TYR A 23 6.058 -2.050 -5.155 1.00 1.18 H new ATOM 0 HE2 TYR A 23 2.438 -4.276 -4.823 1.00 1.26 H new ATOM 0 HH TYR A 23 4.135 -4.913 -6.084 1.00 0.44 H new ATOM 363 N ARG A 24 2.128 2.771 -1.485 1.00 0.25 N ATOM 364 CA ARG A 24 1.573 3.611 -0.423 1.00 0.29 C ATOM 365 C ARG A 24 0.570 4.638 -0.939 1.00 0.31 C ATOM 366 O ARG A 24 -0.591 4.648 -0.528 1.00 0.32 O ATOM 367 CB ARG A 24 2.695 4.351 0.316 1.00 0.35 C ATOM 368 CG ARG A 24 4.058 3.690 0.211 1.00 0.36 C ATOM 369 CD ARG A 24 5.060 4.338 1.153 1.00 0.31 C ATOM 370 NE ARG A 24 6.415 3.831 0.943 1.00 0.36 N ATOM 371 CZ ARG A 24 7.518 4.549 1.154 1.00 0.39 C ATOM 372 NH1 ARG A 24 7.435 5.800 1.592 1.00 0.38 N ATOM 373 NH2 ARG A 24 8.708 4.011 0.934 1.00 0.47 N ATOM 0 H ARG A 24 3.055 3.049 -1.808 1.00 0.25 H new ATOM 0 HA ARG A 24 1.047 2.936 0.252 1.00 0.29 H new ATOM 0 HB2 ARG A 24 2.765 5.365 -0.077 1.00 0.35 H new ATOM 0 HB3 ARG A 24 2.426 4.435 1.369 1.00 0.35 H new ATOM 0 HG2 ARG A 24 3.969 2.629 0.445 1.00 0.36 H new ATOM 0 HG3 ARG A 24 4.421 3.761 -0.814 1.00 0.36 H new ATOM 0 HD2 ARG A 24 5.050 5.418 1.006 1.00 0.31 H new ATOM 0 HD3 ARG A 24 4.760 4.154 2.185 1.00 0.31 H new ATOM 0 HE ARG A 24 6.523 2.871 0.616 1.00 0.36 H new ATOM 0 HH11 ARG A 24 6.522 6.219 1.770 1.00 0.38 H new ATOM 0 HH12 ARG A 24 8.284 6.342 1.751 1.00 0.38 H new ATOM 0 HH21 ARG A 24 8.779 3.049 0.604 1.00 0.47 H new ATOM 0 HH22 ARG A 24 9.553 4.559 1.095 1.00 0.47 H new ATOM 387 N LEU A 25 1.035 5.525 -1.803 1.00 0.32 N ATOM 388 CA LEU A 25 0.194 6.590 -2.337 1.00 0.37 C ATOM 389 C LEU A 25 -0.453 6.226 -3.669 1.00 0.36 C ATOM 390 O LEU A 25 -1.629 6.511 -3.894 1.00 0.39 O ATOM 391 CB LEU A 25 1.029 7.860 -2.494 1.00 0.42 C ATOM 392 CG LEU A 25 1.944 8.201 -1.302 1.00 0.43 C ATOM 393 CD1 LEU A 25 1.314 7.777 0.024 1.00 0.42 C ATOM 394 CD2 LEU A 25 3.312 7.554 -1.471 1.00 0.42 C ATOM 0 H LEU A 25 1.993 5.531 -2.152 1.00 0.32 H new ATOM 0 HA LEU A 25 -0.618 6.750 -1.628 1.00 0.37 H new ATOM 0 HB2 LEU A 25 1.646 7.761 -3.387 1.00 0.42 H new ATOM 0 HB3 LEU A 25 0.355 8.699 -2.664 1.00 0.42 H new ATOM 0 HG LEU A 25 2.070 9.283 -1.282 1.00 0.43 H new ATOM 0 HD11 LEU A 25 1.985 8.032 0.844 1.00 0.42 H new ATOM 0 HD12 LEU A 25 0.365 8.295 0.158 1.00 0.42 H new ATOM 0 HD13 LEU A 25 1.142 6.701 0.017 1.00 0.42 H new ATOM 0 HD21 LEU A 25 3.942 7.808 -0.619 1.00 0.42 H new ATOM 0 HD22 LEU A 25 3.198 6.472 -1.529 1.00 0.42 H new ATOM 0 HD23 LEU A 25 3.777 7.919 -2.387 1.00 0.42 H new ATOM 406 N ASN A 26 0.324 5.628 -4.560 1.00 0.34 N ATOM 407 CA ASN A 26 -0.175 5.266 -5.881 1.00 0.36 C ATOM 408 C ASN A 26 -1.154 4.097 -5.811 1.00 0.32 C ATOM 409 O ASN A 26 -2.158 4.076 -6.524 1.00 0.38 O ATOM 410 CB ASN A 26 1.000 4.922 -6.790 1.00 0.37 C ATOM 411 CG ASN A 26 0.734 5.272 -8.241 1.00 0.54 C ATOM 412 OD1 ASN A 26 0.120 6.296 -8.543 1.00 1.22 O ATOM 413 ND2 ASN A 26 1.195 4.420 -9.149 1.00 1.28 N ATOM 0 H ASN A 26 1.300 5.383 -4.394 1.00 0.34 H new ATOM 0 HA ASN A 26 -0.716 6.119 -6.290 1.00 0.36 H new ATOM 0 HB2 ASN A 26 1.888 5.454 -6.448 1.00 0.37 H new ATOM 0 HB3 ASN A 26 1.217 3.857 -6.711 1.00 0.37 H new ATOM 0 HD21 ASN A 26 1.046 4.602 -10.141 1.00 1.28 H new ATOM 0 HD22 ASN A 26 1.699 3.583 -8.854 1.00 1.28 H new ATOM 420 N LEU A 27 -0.868 3.136 -4.943 1.00 0.27 N ATOM 421 CA LEU A 27 -1.733 1.980 -4.774 1.00 0.27 C ATOM 422 C LEU A 27 -2.671 2.206 -3.583 1.00 0.25 C ATOM 423 O LEU A 27 -3.317 3.251 -3.502 1.00 0.28 O ATOM 424 CB LEU A 27 -0.877 0.726 -4.594 1.00 0.29 C ATOM 425 CG LEU A 27 -1.432 -0.543 -5.235 1.00 0.63 C ATOM 426 CD1 LEU A 27 -0.930 -0.677 -6.666 1.00 0.91 C ATOM 427 CD2 LEU A 27 -1.047 -1.765 -4.411 1.00 1.05 C ATOM 0 H LEU A 27 -0.042 3.136 -4.345 1.00 0.27 H new ATOM 0 HA LEU A 27 -2.351 1.840 -5.661 1.00 0.27 H new ATOM 0 HB2 LEU A 27 0.112 0.919 -5.009 1.00 0.29 H new ATOM 0 HB3 LEU A 27 -0.746 0.546 -3.527 1.00 0.29 H new ATOM 0 HG LEU A 27 -2.520 -0.475 -5.259 1.00 0.63 H new ATOM 0 HD11 LEU A 27 -1.334 -1.587 -7.110 1.00 0.91 H new ATOM 0 HD12 LEU A 27 -1.255 0.186 -7.248 1.00 0.91 H new ATOM 0 HD13 LEU A 27 0.159 -0.726 -6.667 1.00 0.91 H new ATOM 0 HD21 LEU A 27 -1.450 -2.662 -4.881 1.00 1.05 H new ATOM 0 HD22 LEU A 27 0.039 -1.840 -4.357 1.00 1.05 H new ATOM 0 HD23 LEU A 27 -1.454 -1.668 -3.405 1.00 1.05 H new ATOM 439 N CYS A 28 -2.752 1.249 -2.658 1.00 0.25 N ATOM 440 CA CYS A 28 -3.617 1.402 -1.500 1.00 0.23 C ATOM 441 C CYS A 28 -3.028 2.397 -0.514 1.00 0.22 C ATOM 442 O CYS A 28 -1.811 2.498 -0.363 1.00 0.22 O ATOM 443 CB CYS A 28 -3.759 0.063 -0.809 1.00 0.25 C ATOM 444 SG CYS A 28 -2.175 -0.546 -0.187 1.00 0.50 S ATOM 0 H CYS A 28 -2.234 0.371 -2.691 1.00 0.25 H new ATOM 0 HA CYS A 28 -4.587 1.768 -1.837 1.00 0.23 H new ATOM 0 HB2 CYS A 28 -4.463 0.154 0.018 1.00 0.25 H new ATOM 0 HB3 CYS A 28 -4.178 -0.663 -1.506 1.00 0.25 H new ATOM 449 N LYS A 29 -3.904 3.102 0.174 1.00 0.24 N ATOM 450 CA LYS A 29 -3.493 4.064 1.176 1.00 0.27 C ATOM 451 C LYS A 29 -3.206 3.381 2.507 1.00 0.27 C ATOM 452 O LYS A 29 -2.122 3.502 3.067 1.00 0.30 O ATOM 453 CB LYS A 29 -4.562 5.142 1.347 1.00 0.33 C ATOM 454 CG LYS A 29 -4.708 6.038 0.127 1.00 0.31 C ATOM 455 CD LYS A 29 -4.071 7.400 0.355 1.00 0.81 C ATOM 456 CE LYS A 29 -4.903 8.258 1.295 1.00 0.97 C ATOM 457 NZ LYS A 29 -4.100 8.763 2.443 1.00 1.30 N ATOM 0 H LYS A 29 -4.914 3.025 0.055 1.00 0.24 H new ATOM 0 HA LYS A 29 -2.571 4.536 0.835 1.00 0.27 H new ATOM 0 HB2 LYS A 29 -5.520 4.665 1.557 1.00 0.33 H new ATOM 0 HB3 LYS A 29 -4.315 5.756 2.213 1.00 0.33 H new ATOM 0 HG2 LYS A 29 -4.245 5.558 -0.735 1.00 0.31 H new ATOM 0 HG3 LYS A 29 -5.765 6.164 -0.108 1.00 0.31 H new ATOM 0 HD2 LYS A 29 -3.071 7.270 0.770 1.00 0.81 H new ATOM 0 HD3 LYS A 29 -3.956 7.913 -0.600 1.00 0.81 H new ATOM 0 HE2 LYS A 29 -5.319 9.101 0.744 1.00 0.97 H new ATOM 0 HE3 LYS A 29 -5.745 7.675 1.669 1.00 0.97 H new ATOM 0 HZ1 LYS A 29 -4.703 9.343 3.060 1.00 1.30 H new ATOM 0 HZ2 LYS A 29 -3.724 7.958 2.984 1.00 1.30 H new ATOM 0 HZ3 LYS A 29 -3.311 9.340 2.088 1.00 1.30 H new ATOM 471 N LYS A 30 -4.216 2.695 3.025 1.00 0.27 N ATOM 472 CA LYS A 30 -4.113 2.026 4.315 1.00 0.31 C ATOM 473 C LYS A 30 -3.450 0.650 4.256 1.00 0.29 C ATOM 474 O LYS A 30 -2.500 0.389 4.991 1.00 0.31 O ATOM 475 CB LYS A 30 -5.502 1.886 4.935 1.00 0.36 C ATOM 476 CG LYS A 30 -5.510 1.068 6.214 1.00 0.46 C ATOM 477 CD LYS A 30 -5.039 1.891 7.398 1.00 0.57 C ATOM 478 CE LYS A 30 -5.646 1.396 8.700 1.00 1.03 C ATOM 479 NZ LYS A 30 -5.178 2.189 9.870 1.00 1.66 N ATOM 0 H LYS A 30 -5.122 2.587 2.568 1.00 0.27 H new ATOM 0 HA LYS A 30 -3.467 2.655 4.927 1.00 0.31 H new ATOM 0 HB2 LYS A 30 -5.900 2.879 5.145 1.00 0.36 H new ATOM 0 HB3 LYS A 30 -6.170 1.421 4.210 1.00 0.36 H new ATOM 0 HG2 LYS A 30 -6.517 0.697 6.404 1.00 0.46 H new ATOM 0 HG3 LYS A 30 -4.866 0.197 6.095 1.00 0.46 H new ATOM 0 HD2 LYS A 30 -3.952 1.847 7.463 1.00 0.57 H new ATOM 0 HD3 LYS A 30 -5.307 2.936 7.245 1.00 0.57 H new ATOM 0 HE2 LYS A 30 -6.733 1.450 8.637 1.00 1.03 H new ATOM 0 HE3 LYS A 30 -5.387 0.347 8.845 1.00 1.03 H new ATOM 0 HZ1 LYS A 30 -5.616 1.819 10.738 1.00 1.66 H new ATOM 0 HZ2 LYS A 30 -4.143 2.118 9.946 1.00 1.66 H new ATOM 0 HZ3 LYS A 30 -5.448 3.185 9.744 1.00 1.66 H new ATOM 493 N THR A 31 -3.988 -0.251 3.439 1.00 0.28 N ATOM 494 CA THR A 31 -3.462 -1.614 3.373 1.00 0.32 C ATOM 495 C THR A 31 -1.945 -1.655 3.224 1.00 0.30 C ATOM 496 O THR A 31 -1.298 -2.597 3.683 1.00 0.37 O ATOM 497 CB THR A 31 -4.117 -2.394 2.243 1.00 0.33 C ATOM 498 OG1 THR A 31 -5.524 -2.406 2.394 1.00 0.44 O ATOM 499 CG2 THR A 31 -3.650 -3.828 2.188 1.00 0.54 C ATOM 0 H THR A 31 -4.778 -0.067 2.820 1.00 0.28 H new ATOM 0 HA THR A 31 -3.707 -2.084 4.325 1.00 0.32 H new ATOM 0 HB THR A 31 -3.829 -1.888 1.321 1.00 0.33 H new ATOM 0 HG1 THR A 31 -5.887 -3.231 2.010 1.00 0.44 H new ATOM 0 HG21 THR A 31 -4.147 -4.341 1.365 1.00 0.54 H new ATOM 0 HG22 THR A 31 -2.571 -3.854 2.033 1.00 0.54 H new ATOM 0 HG23 THR A 31 -3.894 -4.326 3.126 1.00 0.54 H new ATOM 507 N CYS A 32 -1.380 -0.645 2.588 1.00 0.24 N ATOM 508 CA CYS A 32 0.074 -0.600 2.397 1.00 0.26 C ATOM 509 C CYS A 32 0.775 -0.261 3.708 1.00 0.24 C ATOM 510 O CYS A 32 1.983 -0.450 3.850 1.00 0.26 O ATOM 511 CB CYS A 32 0.463 0.410 1.309 1.00 0.31 C ATOM 512 SG CYS A 32 2.249 0.766 1.213 1.00 0.89 S ATOM 0 H CYS A 32 -1.889 0.148 2.197 1.00 0.24 H new ATOM 0 HA CYS A 32 0.397 -1.588 2.070 1.00 0.26 H new ATOM 0 HB2 CYS A 32 0.128 0.032 0.343 1.00 0.31 H new ATOM 0 HB3 CYS A 32 -0.072 1.343 1.489 1.00 0.31 H new ATOM 517 N GLY A 33 0.001 0.228 4.666 1.00 0.24 N ATOM 518 CA GLY A 33 0.550 0.577 5.965 1.00 0.29 C ATOM 519 C GLY A 33 1.071 2.003 6.038 1.00 0.35 C ATOM 520 O GLY A 33 2.163 2.240 6.554 1.00 0.46 O ATOM 0 H GLY A 33 -1.001 0.391 4.568 1.00 0.24 H new ATOM 0 HA2 GLY A 33 -0.219 0.440 6.725 1.00 0.29 H new ATOM 0 HA3 GLY A 33 1.361 -0.111 6.205 1.00 0.29 H new ATOM 524 N THR A 34 0.289 2.959 5.539 1.00 0.34 N ATOM 525 CA THR A 34 0.691 4.366 5.576 1.00 0.44 C ATOM 526 C THR A 34 -0.463 5.262 6.020 1.00 0.52 C ATOM 527 O THR A 34 -0.250 6.263 6.704 1.00 0.68 O ATOM 528 CB THR A 34 1.211 4.831 4.212 1.00 0.51 C ATOM 529 OG1 THR A 34 1.440 6.228 4.215 1.00 1.06 O ATOM 530 CG2 THR A 34 0.273 4.529 3.067 1.00 0.54 C ATOM 0 H THR A 34 -0.619 2.788 5.108 1.00 0.34 H new ATOM 0 HA THR A 34 1.497 4.449 6.305 1.00 0.44 H new ATOM 0 HB THR A 34 2.134 4.272 4.057 1.00 0.51 H new ATOM 0 HG1 THR A 34 1.773 6.507 3.337 1.00 1.06 H new ATOM 0 HG21 THR A 34 0.709 4.888 2.135 1.00 0.54 H new ATOM 0 HG22 THR A 34 0.113 3.453 3.002 1.00 0.54 H new ATOM 0 HG23 THR A 34 -0.681 5.028 3.237 1.00 0.54 H new ATOM 538 N CYS A 35 -1.682 4.901 5.629 1.00 0.49 N ATOM 539 CA CYS A 35 -2.861 5.685 5.993 1.00 0.62 C ATOM 540 C CYS A 35 -2.941 5.882 7.504 1.00 0.95 C ATOM 541 O CYS A 35 -3.348 4.931 8.204 1.00 1.71 O ATOM 542 CB CYS A 35 -4.135 5.002 5.493 1.00 1.04 C ATOM 543 SG CYS A 35 -5.645 5.998 5.708 1.00 1.59 S ATOM 544 OXT CYS A 35 -2.596 6.986 7.975 1.00 1.64 O ATOM 0 H CYS A 35 -1.880 4.076 5.063 1.00 0.49 H new ATOM 0 HA CYS A 35 -2.771 6.662 5.519 1.00 0.62 H new ATOM 0 HB2 CYS A 35 -4.016 4.765 4.436 1.00 1.04 H new ATOM 0 HB3 CYS A 35 -4.258 4.056 6.020 1.00 1.04 H new ATOM 0 HG CYS A 35 -6.669 5.338 5.254 1.00 1.59 H new