USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 264 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -0.0512 X(o=-0.051,f=-0.21) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -170:sc= -0.272 USER MOD Single : A 22 SER OG : rot 180:sc= 0.0617 USER MOD Single : A 24 LYS NZ :NH3+ -112:sc= -0.0105 (180deg=-2.17!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -150:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -3.92 K(o=-3.9,f=-4.7!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 4.434 -0.351 -1.359 1.00 0.00 N ATOM 9 CA CYS A 2 5.681 0.391 -1.214 1.00 0.00 C ATOM 10 C CYS A 2 6.885 -0.518 -1.447 1.00 0.00 C ATOM 11 O CYS A 2 6.770 -1.743 -1.395 1.00 0.00 O ATOM 12 CB CYS A 2 5.766 1.020 0.178 1.00 0.00 C ATOM 13 SG CYS A 2 5.725 -0.185 1.543 1.00 0.00 S ATOM 0 HA CYS A 2 5.693 1.182 -1.964 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.686 1.600 0.247 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.939 1.719 0.300 1.00 0.00 H new ATOM 18 N ILE A 3 8.038 0.091 -1.704 1.00 0.00 N ATOM 19 CA ILE A 3 9.262 -0.662 -1.944 1.00 0.00 C ATOM 20 C ILE A 3 10.018 -0.912 -0.643 1.00 0.00 C ATOM 21 O ILE A 3 10.471 0.026 0.013 1.00 0.00 O ATOM 22 CB ILE A 3 10.190 0.070 -2.931 1.00 0.00 C ATOM 23 CG1 ILE A 3 9.418 0.469 -4.190 1.00 0.00 C ATOM 24 CG2 ILE A 3 11.381 -0.806 -3.288 1.00 0.00 C ATOM 25 CD1 ILE A 3 9.369 1.963 -4.422 1.00 0.00 C ATOM 0 H ILE A 3 8.150 1.104 -1.751 1.00 0.00 H new ATOM 0 HA ILE A 3 8.964 -1.617 -2.378 1.00 0.00 H new ATOM 0 HB ILE A 3 10.562 0.976 -2.453 1.00 0.00 H new ATOM 0 HG12 ILE A 3 9.877 -0.010 -5.055 1.00 0.00 H new ATOM 0 HG13 ILE A 3 8.400 0.087 -4.118 1.00 0.00 H new ATOM 0 HG21 ILE A 3 12.027 -0.274 -3.986 1.00 0.00 H new ATOM 0 HG22 ILE A 3 11.942 -1.044 -2.384 1.00 0.00 H new ATOM 0 HG23 ILE A 3 11.029 -1.728 -3.750 1.00 0.00 H new ATOM 0 HD11 ILE A 3 8.806 2.172 -5.332 1.00 0.00 H new ATOM 0 HD12 ILE A 3 8.883 2.447 -3.575 1.00 0.00 H new ATOM 0 HD13 ILE A 3 10.383 2.348 -4.527 1.00 0.00 H new ATOM 37 N ALA A 4 10.150 -2.182 -0.276 1.00 0.00 N ATOM 38 CA ALA A 4 10.854 -2.556 0.945 1.00 0.00 C ATOM 39 C ALA A 4 12.365 -2.504 0.745 1.00 0.00 C ATOM 40 O ALA A 4 12.848 -2.359 -0.378 1.00 0.00 O ATOM 41 CB ALA A 4 10.426 -3.944 1.397 1.00 0.00 C ATOM 0 H ALA A 4 9.779 -2.970 -0.807 1.00 0.00 H new ATOM 0 HA ALA A 4 10.592 -1.837 1.721 1.00 0.00 H new ATOM 0 HB1 ALA A 4 10.960 -4.210 2.309 1.00 0.00 H new ATOM 0 HB2 ALA A 4 9.353 -3.949 1.589 1.00 0.00 H new ATOM 0 HB3 ALA A 4 10.658 -4.669 0.617 1.00 0.00 H new ATOM 47 N LYS A 5 13.106 -2.624 1.840 1.00 0.00 N ATOM 48 CA LYS A 5 14.563 -2.592 1.786 1.00 0.00 C ATOM 49 C LYS A 5 15.115 -3.892 1.209 1.00 0.00 C ATOM 50 O LYS A 5 15.790 -4.652 1.901 1.00 0.00 O ATOM 51 CB LYS A 5 15.141 -2.357 3.184 1.00 0.00 C ATOM 52 CG LYS A 5 14.675 -3.373 4.213 1.00 0.00 C ATOM 53 CD LYS A 5 15.836 -3.900 5.041 1.00 0.00 C ATOM 54 CE LYS A 5 15.760 -3.414 6.480 1.00 0.00 C ATOM 55 NZ LYS A 5 17.112 -3.185 7.060 1.00 0.00 N ATOM 0 H LYS A 5 12.722 -2.744 2.777 1.00 0.00 H new ATOM 0 HA LYS A 5 14.859 -1.770 1.134 1.00 0.00 H new ATOM 0 HB2 LYS A 5 16.229 -2.383 3.127 1.00 0.00 H new ATOM 0 HB3 LYS A 5 14.863 -1.358 3.520 1.00 0.00 H new ATOM 0 HG2 LYS A 5 13.937 -2.914 4.870 1.00 0.00 H new ATOM 0 HG3 LYS A 5 14.180 -4.203 3.708 1.00 0.00 H new ATOM 0 HD2 LYS A 5 15.832 -4.990 5.023 1.00 0.00 H new ATOM 0 HD3 LYS A 5 16.777 -3.578 4.596 1.00 0.00 H new ATOM 0 HE2 LYS A 5 15.186 -2.488 6.521 1.00 0.00 H new ATOM 0 HE3 LYS A 5 15.225 -4.148 7.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 17.017 -2.855 8.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 17.652 -4.074 7.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 17.613 -2.466 6.500 1.00 0.00 H new ATOM 69 N ASN A 6 14.823 -4.139 -0.064 1.00 0.00 N ATOM 70 CA ASN A 6 15.291 -5.347 -0.735 1.00 0.00 C ATOM 71 C ASN A 6 14.749 -5.423 -2.159 1.00 0.00 C ATOM 72 O ASN A 6 15.341 -6.064 -3.028 1.00 0.00 O ATOM 73 CB ASN A 6 14.867 -6.589 0.051 1.00 0.00 C ATOM 74 CG ASN A 6 14.930 -7.852 -0.786 1.00 0.00 C ATOM 75 OD1 ASN A 6 15.980 -8.200 -1.326 1.00 0.00 O ATOM 76 ND2 ASN A 6 13.803 -8.545 -0.896 1.00 0.00 N ATOM 0 H ASN A 6 14.265 -3.519 -0.651 1.00 0.00 H new ATOM 0 HA ASN A 6 16.379 -5.308 -0.781 1.00 0.00 H new ATOM 0 HB2 ASN A 6 15.512 -6.702 0.923 1.00 0.00 H new ATOM 0 HB3 ASN A 6 13.851 -6.452 0.421 1.00 0.00 H new ATOM 0 HD21 ASN A 6 13.784 -9.404 -1.446 1.00 0.00 H new ATOM 0 HD22 ASN A 6 12.956 -8.218 -0.431 1.00 0.00 H new ATOM 83 N LYS A 7 13.620 -4.763 -2.392 1.00 0.00 N ATOM 84 CA LYS A 7 12.997 -4.753 -3.711 1.00 0.00 C ATOM 85 C LYS A 7 13.592 -3.654 -4.585 1.00 0.00 C ATOM 86 O LYS A 7 13.998 -2.604 -4.087 1.00 0.00 O ATOM 87 CB LYS A 7 11.485 -4.555 -3.582 1.00 0.00 C ATOM 88 CG LYS A 7 10.835 -5.479 -2.567 1.00 0.00 C ATOM 89 CD LYS A 7 9.776 -6.358 -3.211 1.00 0.00 C ATOM 90 CE LYS A 7 8.545 -5.554 -3.600 1.00 0.00 C ATOM 91 NZ LYS A 7 7.350 -6.424 -3.784 1.00 0.00 N ATOM 0 H LYS A 7 13.117 -4.228 -1.684 1.00 0.00 H new ATOM 0 HA LYS A 7 13.192 -5.715 -4.185 1.00 0.00 H new ATOM 0 HB2 LYS A 7 11.285 -3.521 -3.300 1.00 0.00 H new ATOM 0 HB3 LYS A 7 11.022 -4.715 -4.556 1.00 0.00 H new ATOM 0 HG2 LYS A 7 11.597 -6.106 -2.104 1.00 0.00 H new ATOM 0 HG3 LYS A 7 10.383 -4.887 -1.771 1.00 0.00 H new ATOM 0 HD2 LYS A 7 10.191 -6.841 -4.096 1.00 0.00 H new ATOM 0 HD3 LYS A 7 9.490 -7.151 -2.520 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.338 -4.811 -2.830 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.744 -5.010 -4.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.532 -5.839 -4.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.538 -7.117 -4.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.145 -6.924 -2.896 1.00 0.00 H new ATOM 105 N GLU A 8 13.639 -3.902 -5.890 1.00 0.00 N ATOM 106 CA GLU A 8 14.184 -2.931 -6.833 1.00 0.00 C ATOM 107 C GLU A 8 13.524 -1.568 -6.652 1.00 0.00 C ATOM 108 O GLU A 8 12.404 -1.469 -6.150 1.00 0.00 O ATOM 109 CB GLU A 8 13.989 -3.418 -8.270 1.00 0.00 C ATOM 110 CG GLU A 8 12.576 -3.221 -8.793 1.00 0.00 C ATOM 111 CD GLU A 8 12.348 -3.901 -10.129 1.00 0.00 C ATOM 112 OE1 GLU A 8 12.478 -5.141 -10.194 1.00 0.00 O ATOM 113 OE2 GLU A 8 12.039 -3.192 -11.109 1.00 0.00 O ATOM 0 H GLU A 8 13.307 -4.766 -6.319 1.00 0.00 H new ATOM 0 HA GLU A 8 15.251 -2.828 -6.634 1.00 0.00 H new ATOM 0 HB2 GLU A 8 14.685 -2.890 -8.921 1.00 0.00 H new ATOM 0 HB3 GLU A 8 14.243 -4.477 -8.324 1.00 0.00 H new ATOM 0 HG2 GLU A 8 11.865 -3.612 -8.065 1.00 0.00 H new ATOM 0 HG3 GLU A 8 12.375 -2.154 -8.894 1.00 0.00 H new ATOM 120 N CYS A 9 14.227 -0.518 -7.063 1.00 0.00 N ATOM 121 CA CYS A 9 13.711 0.841 -6.947 1.00 0.00 C ATOM 122 C CYS A 9 14.267 1.731 -8.056 1.00 0.00 C ATOM 123 O CYS A 9 15.424 1.595 -8.453 1.00 0.00 O ATOM 124 CB CYS A 9 14.068 1.429 -5.580 1.00 0.00 C ATOM 125 SG CYS A 9 15.856 1.640 -5.305 1.00 0.00 S ATOM 0 H CYS A 9 15.156 -0.582 -7.480 1.00 0.00 H new ATOM 0 HA CYS A 9 12.626 0.801 -7.047 1.00 0.00 H new ATOM 0 HB2 CYS A 9 13.578 2.397 -5.474 1.00 0.00 H new ATOM 0 HB3 CYS A 9 13.666 0.781 -4.801 1.00 0.00 H new ATOM 130 N ALA A 10 13.434 2.641 -8.550 1.00 0.00 N ATOM 131 CA ALA A 10 13.842 3.554 -9.610 1.00 0.00 C ATOM 132 C ALA A 10 13.753 5.005 -9.149 1.00 0.00 C ATOM 133 O ALA A 10 12.858 5.370 -8.387 1.00 0.00 O ATOM 134 CB ALA A 10 12.987 3.338 -10.850 1.00 0.00 C ATOM 0 H ALA A 10 12.473 2.765 -8.233 1.00 0.00 H new ATOM 0 HA ALA A 10 14.882 3.343 -9.858 1.00 0.00 H new ATOM 0 HB1 ALA A 10 13.302 4.026 -11.634 1.00 0.00 H new ATOM 0 HB2 ALA A 10 13.105 2.312 -11.199 1.00 0.00 H new ATOM 0 HB3 ALA A 10 11.940 3.520 -10.607 1.00 0.00 H new ATOM 140 N TRP A 11 14.686 5.827 -9.616 1.00 0.00 N ATOM 141 CA TRP A 11 14.712 7.239 -9.251 1.00 0.00 C ATOM 142 C TRP A 11 13.460 7.953 -9.748 1.00 0.00 C ATOM 143 O TRP A 11 13.155 9.065 -9.315 1.00 0.00 O ATOM 144 CB TRP A 11 15.960 7.912 -9.825 1.00 0.00 C ATOM 145 CG TRP A 11 17.165 7.777 -8.945 1.00 0.00 C ATOM 146 CD1 TRP A 11 17.311 6.938 -7.877 1.00 0.00 C ATOM 147 CD2 TRP A 11 18.394 8.504 -9.056 1.00 0.00 C ATOM 148 NE1 TRP A 11 18.555 7.100 -7.318 1.00 0.00 N ATOM 149 CE2 TRP A 11 19.239 8.054 -8.023 1.00 0.00 C ATOM 150 CE3 TRP A 11 18.863 9.489 -9.929 1.00 0.00 C ATOM 151 CZ2 TRP A 11 20.525 8.558 -7.841 1.00 0.00 C ATOM 152 CZ3 TRP A 11 20.138 9.988 -9.747 1.00 0.00 C ATOM 153 CH2 TRP A 11 20.958 9.522 -8.711 1.00 0.00 C ATOM 0 H TRP A 11 15.434 5.541 -10.248 1.00 0.00 H new ATOM 0 HA TRP A 11 14.738 7.307 -8.163 1.00 0.00 H new ATOM 0 HB2 TRP A 11 16.181 7.479 -10.801 1.00 0.00 H new ATOM 0 HB3 TRP A 11 15.752 8.970 -9.985 1.00 0.00 H new ATOM 0 HD1 TRP A 11 16.559 6.248 -7.524 1.00 0.00 H new ATOM 0 HE1 TRP A 11 18.912 6.592 -6.509 1.00 0.00 H new ATOM 0 HE3 TRP A 11 18.240 9.854 -10.732 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 21.158 8.201 -7.042 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 20.509 10.751 -10.415 1.00 0.00 H new ATOM 0 HH2 TRP A 11 21.951 9.931 -8.597 1.00 0.00 H new ATOM 164 N PHE A 12 12.738 7.308 -10.658 1.00 0.00 N ATOM 165 CA PHE A 12 11.519 7.883 -11.215 1.00 0.00 C ATOM 166 C PHE A 12 10.396 6.850 -11.247 1.00 0.00 C ATOM 167 O PHE A 12 9.470 6.950 -12.052 1.00 0.00 O ATOM 168 CB PHE A 12 11.778 8.416 -12.626 1.00 0.00 C ATOM 169 CG PHE A 12 10.950 9.619 -12.974 1.00 0.00 C ATOM 170 CD1 PHE A 12 11.296 10.875 -12.502 1.00 0.00 C ATOM 171 CD2 PHE A 12 9.825 9.494 -13.773 1.00 0.00 C ATOM 172 CE1 PHE A 12 10.536 11.985 -12.821 1.00 0.00 C ATOM 173 CE2 PHE A 12 9.061 10.600 -14.096 1.00 0.00 C ATOM 174 CZ PHE A 12 9.417 11.847 -13.618 1.00 0.00 C ATOM 0 H PHE A 12 12.976 6.387 -11.026 1.00 0.00 H new ATOM 0 HA PHE A 12 11.211 8.709 -10.574 1.00 0.00 H new ATOM 0 HB2 PHE A 12 12.833 8.672 -12.721 1.00 0.00 H new ATOM 0 HB3 PHE A 12 11.575 7.624 -13.348 1.00 0.00 H new ATOM 0 HD1 PHE A 12 12.170 10.988 -11.877 1.00 0.00 H new ATOM 0 HD2 PHE A 12 9.542 8.522 -14.148 1.00 0.00 H new ATOM 0 HE1 PHE A 12 10.817 12.959 -12.447 1.00 0.00 H new ATOM 0 HE2 PHE A 12 8.187 10.490 -14.721 1.00 0.00 H new ATOM 0 HZ PHE A 12 8.821 12.712 -13.868 1.00 0.00 H new ATOM 184 N SER A 13 10.487 5.859 -10.367 1.00 0.00 N ATOM 185 CA SER A 13 9.482 4.805 -10.296 1.00 0.00 C ATOM 186 C SER A 13 8.104 5.387 -9.995 1.00 0.00 C ATOM 187 O SER A 13 7.081 4.748 -10.237 1.00 0.00 O ATOM 188 CB SER A 13 9.860 3.780 -9.225 1.00 0.00 C ATOM 189 OG SER A 13 9.564 4.266 -7.927 1.00 0.00 O ATOM 0 H SER A 13 11.247 5.764 -9.693 1.00 0.00 H new ATOM 0 HA SER A 13 9.444 4.309 -11.266 1.00 0.00 H new ATOM 0 HB2 SER A 13 9.320 2.850 -9.400 1.00 0.00 H new ATOM 0 HB3 SER A 13 10.923 3.549 -9.297 1.00 0.00 H new ATOM 0 HG SER A 13 9.955 3.668 -7.257 1.00 0.00 H new ATOM 195 N GLY A 14 8.086 6.606 -9.465 1.00 0.00 N ATOM 196 CA GLY A 14 6.830 7.255 -9.138 1.00 0.00 C ATOM 197 C GLY A 14 6.397 6.995 -7.709 1.00 0.00 C ATOM 198 O GLY A 14 5.691 7.805 -7.111 1.00 0.00 O ATOM 0 H GLY A 14 8.919 7.156 -9.256 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.928 8.329 -9.295 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.055 6.903 -9.819 1.00 0.00 H new ATOM 202 N GLU A 15 6.821 5.860 -7.162 1.00 0.00 N ATOM 203 CA GLU A 15 6.469 5.494 -5.794 1.00 0.00 C ATOM 204 C GLU A 15 7.652 5.705 -4.854 1.00 0.00 C ATOM 205 O GLU A 15 8.711 6.178 -5.267 1.00 0.00 O ATOM 206 CB GLU A 15 6.010 4.036 -5.734 1.00 0.00 C ATOM 207 CG GLU A 15 6.909 3.083 -6.504 1.00 0.00 C ATOM 208 CD GLU A 15 6.765 1.645 -6.044 1.00 0.00 C ATOM 209 OE1 GLU A 15 6.151 1.422 -4.980 1.00 0.00 O ATOM 210 OE2 GLU A 15 7.267 0.743 -6.747 1.00 0.00 O ATOM 0 H GLU A 15 7.408 5.179 -7.644 1.00 0.00 H new ATOM 0 HA GLU A 15 5.651 6.138 -5.472 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.967 3.720 -4.692 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.997 3.966 -6.130 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.674 3.146 -7.566 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.947 3.395 -6.388 1.00 0.00 H new ATOM 217 N TRP A 16 7.464 5.352 -3.587 1.00 0.00 N ATOM 218 CA TRP A 16 8.515 5.504 -2.587 1.00 0.00 C ATOM 219 C TRP A 16 8.684 4.223 -1.778 1.00 0.00 C ATOM 220 O TRP A 16 7.799 3.367 -1.758 1.00 0.00 O ATOM 221 CB TRP A 16 8.194 6.673 -1.654 1.00 0.00 C ATOM 222 CG TRP A 16 7.694 7.888 -2.375 1.00 0.00 C ATOM 223 CD1 TRP A 16 8.251 8.477 -3.474 1.00 0.00 C ATOM 224 CD2 TRP A 16 6.536 8.663 -2.045 1.00 0.00 C ATOM 225 NE1 TRP A 16 7.509 9.572 -3.847 1.00 0.00 N ATOM 226 CE2 TRP A 16 6.451 9.707 -2.988 1.00 0.00 C ATOM 227 CE3 TRP A 16 5.561 8.576 -1.048 1.00 0.00 C ATOM 228 CZ2 TRP A 16 5.432 10.654 -2.959 1.00 0.00 C ATOM 229 CZ3 TRP A 16 4.550 9.517 -1.020 1.00 0.00 C ATOM 230 CH2 TRP A 16 4.491 10.545 -1.971 1.00 0.00 C ATOM 0 H TRP A 16 6.594 4.959 -3.228 1.00 0.00 H new ATOM 0 HA TRP A 16 9.451 5.710 -3.107 1.00 0.00 H new ATOM 0 HB2 TRP A 16 7.444 6.355 -0.929 1.00 0.00 H new ATOM 0 HB3 TRP A 16 9.090 6.936 -1.091 1.00 0.00 H new ATOM 0 HD1 TRP A 16 9.143 8.133 -3.976 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.713 10.185 -4.636 1.00 0.00 H new ATOM 0 HE3 TRP A 16 5.597 7.787 -0.312 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 5.385 11.447 -3.690 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.792 9.460 -0.252 1.00 0.00 H new ATOM 0 HH2 TRP A 16 3.687 11.265 -1.923 1.00 0.00 H new ATOM 241 N CYS A 17 9.826 4.097 -1.110 1.00 0.00 N ATOM 242 CA CYS A 17 10.112 2.920 -0.299 1.00 0.00 C ATOM 243 C CYS A 17 9.305 2.943 0.996 1.00 0.00 C ATOM 244 O CYS A 17 8.793 3.986 1.403 1.00 0.00 O ATOM 245 CB CYS A 17 11.607 2.845 0.020 1.00 0.00 C ATOM 246 SG CYS A 17 12.689 3.202 -1.401 1.00 0.00 S ATOM 0 H CYS A 17 10.569 4.796 -1.115 1.00 0.00 H new ATOM 0 HA CYS A 17 9.825 2.037 -0.870 1.00 0.00 H new ATOM 0 HB2 CYS A 17 11.833 3.549 0.821 1.00 0.00 H new ATOM 0 HB3 CYS A 17 11.838 1.849 0.397 1.00 0.00 H new ATOM 251 N CYS A 18 9.196 1.785 1.639 1.00 0.00 N ATOM 252 CA CYS A 18 8.452 1.670 2.888 1.00 0.00 C ATOM 253 C CYS A 18 9.157 2.423 4.012 1.00 0.00 C ATOM 254 O CYS A 18 10.296 2.862 3.861 1.00 0.00 O ATOM 255 CB CYS A 18 8.282 0.199 3.271 1.00 0.00 C ATOM 256 SG CYS A 18 7.554 -0.833 1.958 1.00 0.00 S ATOM 0 H CYS A 18 9.614 0.912 1.315 1.00 0.00 H new ATOM 0 HA CYS A 18 7.468 2.115 2.739 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.256 -0.210 3.541 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.652 0.136 4.159 1.00 0.00 H new ATOM 261 N GLY A 19 8.471 2.567 5.142 1.00 0.00 N ATOM 262 CA GLY A 19 9.047 3.266 6.276 1.00 0.00 C ATOM 263 C GLY A 19 9.557 4.645 5.908 1.00 0.00 C ATOM 264 O GLY A 19 8.772 5.562 5.671 1.00 0.00 O ATOM 0 H GLY A 19 7.527 2.212 5.292 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.297 3.357 7.062 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.867 2.676 6.685 1.00 0.00 H new ATOM 268 N ALA A 20 10.877 4.793 5.863 1.00 0.00 N ATOM 269 CA ALA A 20 11.492 6.070 5.521 1.00 0.00 C ATOM 270 C ALA A 20 12.844 5.865 4.847 1.00 0.00 C ATOM 271 O ALA A 20 13.762 6.669 5.017 1.00 0.00 O ATOM 272 CB ALA A 20 11.645 6.931 6.766 1.00 0.00 C ATOM 0 H ALA A 20 11.541 4.044 6.059 1.00 0.00 H new ATOM 0 HA ALA A 20 10.839 6.583 4.815 1.00 0.00 H new ATOM 0 HB1 ALA A 20 12.105 7.882 6.497 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.664 7.114 7.204 1.00 0.00 H new ATOM 0 HB3 ALA A 20 12.275 6.415 7.490 1.00 0.00 H new ATOM 278 N LEU A 21 12.962 4.785 4.083 1.00 0.00 N ATOM 279 CA LEU A 21 14.204 4.475 3.383 1.00 0.00 C ATOM 280 C LEU A 21 14.192 5.052 1.971 1.00 0.00 C ATOM 281 O LEU A 21 13.132 5.339 1.416 1.00 0.00 O ATOM 282 CB LEU A 21 14.415 2.961 3.326 1.00 0.00 C ATOM 283 CG LEU A 21 14.102 2.191 4.610 1.00 0.00 C ATOM 284 CD1 LEU A 21 13.645 0.777 4.286 1.00 0.00 C ATOM 285 CD2 LEU A 21 15.318 2.163 5.524 1.00 0.00 C ATOM 0 H LEU A 21 12.213 4.109 3.932 1.00 0.00 H new ATOM 0 HA LEU A 21 15.027 4.930 3.934 1.00 0.00 H new ATOM 0 HB2 LEU A 21 13.796 2.558 2.524 1.00 0.00 H new ATOM 0 HB3 LEU A 21 15.453 2.769 3.055 1.00 0.00 H new ATOM 0 HG LEU A 21 13.292 2.703 5.130 1.00 0.00 H new ATOM 0 HD11 LEU A 21 13.427 0.244 5.211 1.00 0.00 H new ATOM 0 HD12 LEU A 21 12.747 0.817 3.670 1.00 0.00 H new ATOM 0 HD13 LEU A 21 14.434 0.255 3.744 1.00 0.00 H new ATOM 0 HD21 LEU A 21 15.077 1.611 6.433 1.00 0.00 H new ATOM 0 HD22 LEU A 21 16.147 1.675 5.012 1.00 0.00 H new ATOM 0 HD23 LEU A 21 15.602 3.183 5.783 1.00 0.00 H new ATOM 297 N SER A 22 15.378 5.216 1.395 1.00 0.00 N ATOM 298 CA SER A 22 15.505 5.760 0.048 1.00 0.00 C ATOM 299 C SER A 22 15.997 4.693 -0.925 1.00 0.00 C ATOM 300 O SER A 22 16.148 3.526 -0.561 1.00 0.00 O ATOM 301 CB SER A 22 16.466 6.951 0.044 1.00 0.00 C ATOM 302 OG SER A 22 16.442 7.621 -1.204 1.00 0.00 O ATOM 0 H SER A 22 16.265 4.980 1.840 1.00 0.00 H new ATOM 0 HA SER A 22 14.520 6.096 -0.275 1.00 0.00 H new ATOM 0 HB2 SER A 22 16.193 7.645 0.838 1.00 0.00 H new ATOM 0 HB3 SER A 22 17.478 6.606 0.256 1.00 0.00 H new ATOM 0 HG SER A 22 17.063 8.379 -1.180 1.00 0.00 H new ATOM 308 N CYS A 23 16.244 5.100 -2.165 1.00 0.00 N ATOM 309 CA CYS A 23 16.718 4.181 -3.193 1.00 0.00 C ATOM 310 C CYS A 23 18.232 4.278 -3.353 1.00 0.00 C ATOM 311 O CYS A 23 18.767 5.338 -3.680 1.00 0.00 O ATOM 312 CB CYS A 23 16.033 4.478 -4.528 1.00 0.00 C ATOM 313 SG CYS A 23 16.531 3.367 -5.883 1.00 0.00 S ATOM 0 H CYS A 23 16.124 6.062 -2.483 1.00 0.00 H new ATOM 0 HA CYS A 23 16.467 3.167 -2.882 1.00 0.00 H new ATOM 0 HB2 CYS A 23 14.954 4.408 -4.394 1.00 0.00 H new ATOM 0 HB3 CYS A 23 16.253 5.506 -4.816 1.00 0.00 H new ATOM 318 N LYS A 24 18.919 3.165 -3.121 1.00 0.00 N ATOM 319 CA LYS A 24 20.371 3.122 -3.241 1.00 0.00 C ATOM 320 C LYS A 24 20.814 1.916 -4.063 1.00 0.00 C ATOM 321 O LYS A 24 20.071 0.946 -4.209 1.00 0.00 O ATOM 322 CB LYS A 24 21.017 3.072 -1.854 1.00 0.00 C ATOM 323 CG LYS A 24 20.283 3.898 -0.811 1.00 0.00 C ATOM 324 CD LYS A 24 19.216 3.082 -0.103 1.00 0.00 C ATOM 325 CE LYS A 24 18.734 3.774 1.163 1.00 0.00 C ATOM 326 NZ LYS A 24 19.761 3.735 2.241 1.00 0.00 N ATOM 0 H LYS A 24 18.493 2.279 -2.848 1.00 0.00 H new ATOM 0 HA LYS A 24 20.695 4.028 -3.754 1.00 0.00 H new ATOM 0 HB2 LYS A 24 21.060 2.035 -1.520 1.00 0.00 H new ATOM 0 HB3 LYS A 24 22.045 3.426 -1.928 1.00 0.00 H new ATOM 0 HG2 LYS A 24 20.996 4.279 -0.080 1.00 0.00 H new ATOM 0 HG3 LYS A 24 19.823 4.763 -1.289 1.00 0.00 H new ATOM 0 HD2 LYS A 24 18.373 2.922 -0.775 1.00 0.00 H new ATOM 0 HD3 LYS A 24 19.615 2.099 0.148 1.00 0.00 H new ATOM 0 HE2 LYS A 24 18.483 4.811 0.937 1.00 0.00 H new ATOM 0 HE3 LYS A 24 17.820 3.294 1.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 19.430 3.123 3.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 20.652 3.358 1.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 19.920 4.696 2.604 1.00 0.00 H new ATOM 340 N TYR A 25 22.029 1.983 -4.595 1.00 0.00 N ATOM 341 CA TYR A 25 22.571 0.897 -5.404 1.00 0.00 C ATOM 342 C TYR A 25 23.122 -0.217 -4.520 1.00 0.00 C ATOM 343 O TYR A 25 23.865 0.037 -3.572 1.00 0.00 O ATOM 344 CB TYR A 25 23.671 1.421 -6.329 1.00 0.00 C ATOM 345 CG TYR A 25 24.315 0.345 -7.173 1.00 0.00 C ATOM 346 CD1 TYR A 25 25.416 -0.365 -6.709 1.00 0.00 C ATOM 347 CD2 TYR A 25 23.822 0.037 -8.435 1.00 0.00 C ATOM 348 CE1 TYR A 25 26.008 -1.348 -7.477 1.00 0.00 C ATOM 349 CE2 TYR A 25 24.407 -0.946 -9.210 1.00 0.00 C ATOM 350 CZ TYR A 25 25.500 -1.635 -8.727 1.00 0.00 C ATOM 351 OH TYR A 25 26.086 -2.615 -9.495 1.00 0.00 O ATOM 0 H TYR A 25 22.658 2.778 -4.481 1.00 0.00 H new ATOM 0 HA TYR A 25 21.761 0.489 -6.009 1.00 0.00 H new ATOM 0 HB2 TYR A 25 23.250 2.183 -6.985 1.00 0.00 H new ATOM 0 HB3 TYR A 25 24.439 1.908 -5.727 1.00 0.00 H new ATOM 0 HD1 TYR A 25 25.816 -0.144 -5.730 1.00 0.00 H new ATOM 0 HD2 TYR A 25 22.967 0.575 -8.817 1.00 0.00 H new ATOM 0 HE1 TYR A 25 26.864 -1.889 -7.101 1.00 0.00 H new ATOM 0 HE2 TYR A 25 24.011 -1.174 -10.189 1.00 0.00 H new ATOM 0 HH TYR A 25 25.607 -2.693 -10.346 1.00 0.00 H new ATOM 361 N SER A 26 22.753 -1.454 -4.838 1.00 0.00 N ATOM 362 CA SER A 26 23.207 -2.609 -4.072 1.00 0.00 C ATOM 363 C SER A 26 24.182 -3.452 -4.888 1.00 0.00 C ATOM 364 O SER A 26 23.772 -4.291 -5.691 1.00 0.00 O ATOM 365 CB SER A 26 22.013 -3.462 -3.641 1.00 0.00 C ATOM 366 OG SER A 26 21.517 -3.046 -2.380 1.00 0.00 O ATOM 0 H SER A 26 22.141 -1.682 -5.621 1.00 0.00 H new ATOM 0 HA SER A 26 23.724 -2.246 -3.184 1.00 0.00 H new ATOM 0 HB2 SER A 26 21.222 -3.390 -4.388 1.00 0.00 H new ATOM 0 HB3 SER A 26 22.310 -4.510 -3.591 1.00 0.00 H new ATOM 0 HG SER A 26 21.126 -3.814 -1.913 1.00 0.00 H new ATOM 372 N ILE A 27 25.473 -3.224 -4.675 1.00 0.00 N ATOM 373 CA ILE A 27 26.507 -3.963 -5.389 1.00 0.00 C ATOM 374 C ILE A 27 26.311 -5.467 -5.237 1.00 0.00 C ATOM 375 O ILE A 27 26.420 -6.220 -6.205 1.00 0.00 O ATOM 376 CB ILE A 27 27.914 -3.587 -4.890 1.00 0.00 C ATOM 377 CG1 ILE A 27 28.027 -2.071 -4.708 1.00 0.00 C ATOM 378 CG2 ILE A 27 28.973 -4.088 -5.861 1.00 0.00 C ATOM 379 CD1 ILE A 27 27.977 -1.632 -3.261 1.00 0.00 C ATOM 0 H ILE A 27 25.828 -2.533 -4.014 1.00 0.00 H new ATOM 0 HA ILE A 27 26.419 -3.692 -6.441 1.00 0.00 H new ATOM 0 HB ILE A 27 28.079 -4.064 -3.924 1.00 0.00 H new ATOM 0 HG12 ILE A 27 28.962 -1.728 -5.151 1.00 0.00 H new ATOM 0 HG13 ILE A 27 27.218 -1.586 -5.255 1.00 0.00 H new ATOM 0 HG21 ILE A 27 29.962 -3.814 -5.494 1.00 0.00 H new ATOM 0 HG22 ILE A 27 28.905 -5.173 -5.946 1.00 0.00 H new ATOM 0 HG23 ILE A 27 28.812 -3.637 -6.840 1.00 0.00 H new ATOM 0 HD11 ILE A 27 28.062 -0.547 -3.207 1.00 0.00 H new ATOM 0 HD12 ILE A 27 27.031 -1.944 -2.819 1.00 0.00 H new ATOM 0 HD13 ILE A 27 28.802 -2.089 -2.714 1.00 0.00 H new ATOM 391 N LYS A 28 26.020 -5.900 -4.015 1.00 0.00 N ATOM 392 CA LYS A 28 25.805 -7.315 -3.735 1.00 0.00 C ATOM 393 C LYS A 28 24.722 -7.891 -4.641 1.00 0.00 C ATOM 394 O LYS A 28 24.873 -8.982 -5.189 1.00 0.00 O ATOM 395 CB LYS A 28 25.416 -7.512 -2.268 1.00 0.00 C ATOM 396 CG LYS A 28 26.336 -6.796 -1.293 1.00 0.00 C ATOM 397 CD LYS A 28 25.667 -5.569 -0.695 1.00 0.00 C ATOM 398 CE LYS A 28 26.657 -4.428 -0.513 1.00 0.00 C ATOM 399 NZ LYS A 28 26.423 -3.689 0.758 1.00 0.00 N ATOM 0 H LYS A 28 25.928 -5.291 -3.202 1.00 0.00 H new ATOM 0 HA LYS A 28 26.737 -7.844 -3.932 1.00 0.00 H new ATOM 0 HB2 LYS A 28 24.396 -7.156 -2.120 1.00 0.00 H new ATOM 0 HB3 LYS A 28 25.418 -8.578 -2.040 1.00 0.00 H new ATOM 0 HG2 LYS A 28 26.625 -7.480 -0.495 1.00 0.00 H new ATOM 0 HG3 LYS A 28 27.251 -6.499 -1.805 1.00 0.00 H new ATOM 0 HD2 LYS A 28 24.852 -5.245 -1.343 1.00 0.00 H new ATOM 0 HD3 LYS A 28 25.226 -5.827 0.268 1.00 0.00 H new ATOM 0 HE2 LYS A 28 27.673 -4.824 -0.522 1.00 0.00 H new ATOM 0 HE3 LYS A 28 26.576 -3.739 -1.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 27.117 -2.920 0.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 25.463 -3.290 0.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 26.525 -4.340 1.562 1.00 0.00 H new ATOM 413 N ARG A 29 23.630 -7.149 -4.794 1.00 0.00 N ATOM 414 CA ARG A 29 22.521 -7.586 -5.634 1.00 0.00 C ATOM 415 C ARG A 29 22.708 -7.110 -7.072 1.00 0.00 C ATOM 416 O ARG A 29 21.818 -7.264 -7.908 1.00 0.00 O ATOM 417 CB ARG A 29 21.195 -7.061 -5.080 1.00 0.00 C ATOM 418 CG ARG A 29 20.842 -7.621 -3.712 1.00 0.00 C ATOM 419 CD ARG A 29 19.585 -8.475 -3.768 1.00 0.00 C ATOM 420 NE ARG A 29 18.454 -7.749 -4.339 1.00 0.00 N ATOM 421 CZ ARG A 29 17.377 -8.342 -4.841 1.00 0.00 C ATOM 422 NH1 ARG A 29 17.285 -9.665 -4.842 1.00 0.00 N ATOM 423 NH2 ARG A 29 16.389 -7.612 -5.343 1.00 0.00 N ATOM 0 H ARG A 29 23.489 -6.243 -4.347 1.00 0.00 H new ATOM 0 HA ARG A 29 22.502 -8.676 -5.629 1.00 0.00 H new ATOM 0 HB2 ARG A 29 21.242 -5.974 -5.017 1.00 0.00 H new ATOM 0 HB3 ARG A 29 20.396 -7.305 -5.780 1.00 0.00 H new ATOM 0 HG2 ARG A 29 21.673 -8.218 -3.337 1.00 0.00 H new ATOM 0 HG3 ARG A 29 20.695 -6.801 -3.009 1.00 0.00 H new ATOM 0 HD2 ARG A 29 19.780 -9.368 -4.362 1.00 0.00 H new ATOM 0 HD3 ARG A 29 19.330 -8.811 -2.763 1.00 0.00 H new ATOM 0 HE ARG A 29 18.493 -6.730 -4.353 1.00 0.00 H new ATOM 0 HH11 ARG A 29 18.042 -10.229 -4.457 1.00 0.00 H new ATOM 0 HH12 ARG A 29 16.457 -10.118 -5.228 1.00 0.00 H new ATOM 0 HH21 ARG A 29 16.456 -6.594 -5.344 1.00 0.00 H new ATOM 0 HH22 ARG A 29 15.562 -8.069 -5.728 1.00 0.00 H new ATOM 437 N ASN A 30 23.871 -6.532 -7.352 1.00 0.00 N ATOM 438 CA ASN A 30 24.174 -6.032 -8.689 1.00 0.00 C ATOM 439 C ASN A 30 22.968 -5.316 -9.288 1.00 0.00 C ATOM 440 O ASN A 30 22.721 -5.394 -10.492 1.00 0.00 O ATOM 441 CB ASN A 30 24.603 -7.184 -9.601 1.00 0.00 C ATOM 442 CG ASN A 30 23.517 -8.231 -9.759 1.00 0.00 C ATOM 443 OD1 ASN A 30 22.458 -7.962 -10.325 1.00 0.00 O ATOM 444 ND2 ASN A 30 23.777 -9.433 -9.257 1.00 0.00 N ATOM 0 H ASN A 30 24.619 -6.398 -6.672 1.00 0.00 H new ATOM 0 HA ASN A 30 24.993 -5.318 -8.606 1.00 0.00 H new ATOM 0 HB2 ASN A 30 24.868 -6.788 -10.581 1.00 0.00 H new ATOM 0 HB3 ASN A 30 25.499 -7.652 -9.193 1.00 0.00 H new ATOM 0 HD21 ASN A 30 23.084 -10.178 -9.333 1.00 0.00 H new ATOM 0 HD22 ASN A 30 24.669 -9.611 -8.796 1.00 0.00 H new ATOM 451 N LEU A 31 22.221 -4.616 -8.441 1.00 0.00 N ATOM 452 CA LEU A 31 21.041 -3.884 -8.886 1.00 0.00 C ATOM 453 C LEU A 31 20.778 -2.678 -7.990 1.00 0.00 C ATOM 454 O LEU A 31 21.609 -2.317 -7.156 1.00 0.00 O ATOM 455 CB LEU A 31 19.818 -4.804 -8.894 1.00 0.00 C ATOM 456 CG LEU A 31 19.864 -5.973 -9.878 1.00 0.00 C ATOM 457 CD1 LEU A 31 18.775 -6.984 -9.557 1.00 0.00 C ATOM 458 CD2 LEU A 31 19.725 -5.472 -11.308 1.00 0.00 C ATOM 0 H LEU A 31 22.412 -4.540 -7.442 1.00 0.00 H new ATOM 0 HA LEU A 31 21.226 -3.527 -9.899 1.00 0.00 H new ATOM 0 HB2 LEU A 31 19.684 -5.206 -7.890 1.00 0.00 H new ATOM 0 HB3 LEU A 31 18.937 -4.202 -9.117 1.00 0.00 H new ATOM 0 HG LEU A 31 20.830 -6.468 -9.780 1.00 0.00 H new ATOM 0 HD11 LEU A 31 18.823 -7.809 -10.268 1.00 0.00 H new ATOM 0 HD12 LEU A 31 18.920 -7.367 -8.547 1.00 0.00 H new ATOM 0 HD13 LEU A 31 17.800 -6.502 -9.626 1.00 0.00 H new ATOM 0 HD21 LEU A 31 19.760 -6.318 -11.995 1.00 0.00 H new ATOM 0 HD22 LEU A 31 18.774 -4.952 -11.421 1.00 0.00 H new ATOM 0 HD23 LEU A 31 20.542 -4.787 -11.534 1.00 0.00 H new ATOM 470 N LYS A 32 19.616 -2.058 -8.167 1.00 0.00 N ATOM 471 CA LYS A 32 19.240 -0.895 -7.373 1.00 0.00 C ATOM 472 C LYS A 32 17.988 -1.179 -6.549 1.00 0.00 C ATOM 473 O LYS A 32 16.900 -1.354 -7.098 1.00 0.00 O ATOM 474 CB LYS A 32 19.003 0.313 -8.281 1.00 0.00 C ATOM 475 CG LYS A 32 20.278 0.894 -8.868 1.00 0.00 C ATOM 476 CD LYS A 32 20.636 0.233 -10.189 1.00 0.00 C ATOM 477 CE LYS A 32 19.828 0.815 -11.339 1.00 0.00 C ATOM 478 NZ LYS A 32 20.138 0.141 -12.630 1.00 0.00 N ATOM 0 H LYS A 32 18.918 -2.342 -8.854 1.00 0.00 H new ATOM 0 HA LYS A 32 20.060 -0.673 -6.690 1.00 0.00 H new ATOM 0 HB2 LYS A 32 18.339 0.020 -9.095 1.00 0.00 H new ATOM 0 HB3 LYS A 32 18.489 1.088 -7.713 1.00 0.00 H new ATOM 0 HG2 LYS A 32 20.154 1.966 -9.019 1.00 0.00 H new ATOM 0 HG3 LYS A 32 21.097 0.764 -8.161 1.00 0.00 H new ATOM 0 HD2 LYS A 32 21.700 0.365 -10.387 1.00 0.00 H new ATOM 0 HD3 LYS A 32 20.455 -0.840 -10.122 1.00 0.00 H new ATOM 0 HE2 LYS A 32 18.764 0.715 -11.123 1.00 0.00 H new ATOM 0 HE3 LYS A 32 20.036 1.881 -11.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 19.568 0.566 -13.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 21.148 0.258 -12.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 19.915 -0.872 -12.555 1.00 0.00 H new ATOM 492 N ILE A 33 18.149 -1.221 -5.231 1.00 0.00 N ATOM 493 CA ILE A 33 17.031 -1.481 -4.333 1.00 0.00 C ATOM 494 C ILE A 33 17.030 -0.506 -3.160 1.00 0.00 C ATOM 495 O ILE A 33 17.982 0.250 -2.966 1.00 0.00 O ATOM 496 CB ILE A 33 17.069 -2.921 -3.789 1.00 0.00 C ATOM 497 CG1 ILE A 33 18.096 -3.037 -2.661 1.00 0.00 C ATOM 498 CG2 ILE A 33 17.389 -3.901 -4.908 1.00 0.00 C ATOM 499 CD1 ILE A 33 18.352 -4.461 -2.221 1.00 0.00 C ATOM 0 H ILE A 33 19.043 -1.078 -4.761 1.00 0.00 H new ATOM 0 HA ILE A 33 16.120 -1.346 -4.916 1.00 0.00 H new ATOM 0 HB ILE A 33 16.087 -3.168 -3.386 1.00 0.00 H new ATOM 0 HG12 ILE A 33 19.036 -2.592 -2.989 1.00 0.00 H new ATOM 0 HG13 ILE A 33 17.750 -2.457 -1.805 1.00 0.00 H new ATOM 0 HG21 ILE A 33 17.412 -4.915 -4.508 1.00 0.00 H new ATOM 0 HG22 ILE A 33 16.623 -3.833 -5.681 1.00 0.00 H new ATOM 0 HG23 ILE A 33 18.361 -3.658 -5.338 1.00 0.00 H new ATOM 0 HD11 ILE A 33 19.090 -4.467 -1.419 1.00 0.00 H new ATOM 0 HD12 ILE A 33 17.423 -4.904 -1.862 1.00 0.00 H new ATOM 0 HD13 ILE A 33 18.728 -5.040 -3.064 1.00 0.00 H new ATOM 511 N CYS A 34 15.955 -0.531 -2.379 1.00 0.00 N ATOM 512 CA CYS A 34 15.829 0.349 -1.223 1.00 0.00 C ATOM 513 C CYS A 34 16.548 -0.237 -0.012 1.00 0.00 C ATOM 514 O CYS A 34 16.786 -1.443 0.058 1.00 0.00 O ATOM 515 CB CYS A 34 14.353 0.581 -0.891 1.00 0.00 C ATOM 516 SG CYS A 34 13.462 1.582 -2.125 1.00 0.00 S ATOM 0 H CYS A 34 15.159 -1.151 -2.526 1.00 0.00 H new ATOM 0 HA CYS A 34 16.293 1.303 -1.472 1.00 0.00 H new ATOM 0 HB2 CYS A 34 13.857 -0.385 -0.796 1.00 0.00 H new ATOM 0 HB3 CYS A 34 14.283 1.073 0.079 1.00 0.00 H new ATOM 521 N VAL A 35 16.892 0.624 0.940 1.00 0.00 N ATOM 522 CA VAL A 35 17.582 0.192 2.149 1.00 0.00 C ATOM 523 C VAL A 35 17.184 1.049 3.345 1.00 0.00 C ATOM 524 O VAL A 35 17.803 2.077 3.619 1.00 0.00 O ATOM 525 CB VAL A 35 19.112 0.254 1.974 1.00 0.00 C ATOM 526 CG1 VAL A 35 19.811 -0.385 3.164 1.00 0.00 C ATOM 527 CG2 VAL A 35 19.526 -0.422 0.676 1.00 0.00 C ATOM 0 H VAL A 35 16.704 1.626 0.897 1.00 0.00 H new ATOM 0 HA VAL A 35 17.285 -0.841 2.331 1.00 0.00 H new ATOM 0 HB VAL A 35 19.414 1.300 1.925 1.00 0.00 H new ATOM 0 HG11 VAL A 35 20.891 -0.332 3.023 1.00 0.00 H new ATOM 0 HG12 VAL A 35 19.537 0.147 4.075 1.00 0.00 H new ATOM 0 HG13 VAL A 35 19.507 -1.428 3.248 1.00 0.00 H new ATOM 0 HG21 VAL A 35 20.609 -0.369 0.568 1.00 0.00 H new ATOM 0 HG22 VAL A 35 19.213 -1.466 0.694 1.00 0.00 H new ATOM 0 HG23 VAL A 35 19.052 0.084 -0.165 1.00 0.00 H new