USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 244 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 29 ASN : amide:sc= 1.07 K(o=2.1,f=0.43) USER MOD Set 1.2: A 34 ASN : amide:sc= 1.05 K(o=2.1,f=0.43) USER MOD Single : A 7 GLN : amide:sc= 0.31 X(o=0.31,f=0) USER MOD Single : A 15 ASN : amide:sc= 0.86 K(o=0.86,f=-5.7!) USER MOD Single : A 16 SER OG : rot 81:sc= 1.15 USER MOD Single : A 20 GLN : amide:sc= -0.229 K(o=-0.23,f=-1.6!) USER MOD Single : A 24 LYS NZ :NH3+ -176:sc= 2.46 (180deg=2.36) USER MOD Single : A 35 SER OG : rot 75:sc= 1.41 USER MOD Single : A 43 HIS : no HD1:sc= 0 X(o=0,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 64 N CYS A 6 -4.401 12.074 -0.190 1.00 0.00 N ATOM 65 CA CYS A 6 -5.137 13.335 -0.461 1.00 0.00 C ATOM 66 C CYS A 6 -4.681 13.923 -1.797 1.00 0.00 C ATOM 67 O CYS A 6 -5.475 14.210 -2.687 1.00 0.00 O ATOM 68 CB CYS A 6 -4.931 14.349 0.686 1.00 0.00 C ATOM 69 SG CYS A 6 -6.107 15.733 0.835 1.00 0.00 S ATOM 0 HA CYS A 6 -6.203 13.115 -0.520 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.947 13.796 1.625 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.932 14.771 0.581 1.00 0.00 H new ATOM 74 N GLN A 7 -3.362 14.016 -1.921 1.00 0.00 N ATOM 75 CA GLN A 7 -2.545 14.297 -3.096 1.00 0.00 C ATOM 76 C GLN A 7 -1.467 13.179 -3.115 1.00 0.00 C ATOM 77 O GLN A 7 -1.586 12.259 -2.303 1.00 0.00 O ATOM 78 CB GLN A 7 -2.012 15.744 -3.002 1.00 0.00 C ATOM 79 CG GLN A 7 -3.045 16.724 -2.409 1.00 0.00 C ATOM 80 CD GLN A 7 -2.641 18.179 -2.592 1.00 0.00 C ATOM 81 OE1 GLN A 7 -2.731 18.742 -3.673 1.00 0.00 O ATOM 82 NE2 GLN A 7 -2.205 18.839 -1.535 1.00 0.00 N ATOM 0 H GLN A 7 -2.769 13.880 -1.102 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.078 14.270 -4.047 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.112 15.756 -2.387 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.723 16.085 -3.996 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.013 16.557 -2.882 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.170 16.516 -1.346 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -2.131 18.367 -0.634 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -1.942 19.821 -1.619 1.00 0.00 H new ATOM 91 N PRO A 8 -0.446 13.140 -3.992 1.00 0.00 N ATOM 92 CA PRO A 8 0.490 12.010 -4.028 1.00 0.00 C ATOM 93 C PRO A 8 1.536 12.058 -2.886 1.00 0.00 C ATOM 94 O PRO A 8 2.728 12.212 -3.145 1.00 0.00 O ATOM 95 CB PRO A 8 1.084 12.055 -5.442 1.00 0.00 C ATOM 96 CG PRO A 8 1.113 13.549 -5.752 1.00 0.00 C ATOM 97 CD PRO A 8 -0.152 14.075 -5.070 1.00 0.00 C ATOM 0 HA PRO A 8 0.001 11.053 -3.844 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.081 11.616 -5.475 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.470 11.506 -6.156 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.011 14.024 -5.356 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.099 13.737 -6.826 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.004 15.081 -4.682 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.981 14.130 -5.775 1.00 0.00 H new ATOM 105 N GLY A 9 1.098 11.900 -1.624 1.00 0.00 N ATOM 106 CA GLY A 9 1.974 11.835 -0.443 1.00 0.00 C ATOM 107 C GLY A 9 1.452 12.572 0.793 1.00 0.00 C ATOM 108 O GLY A 9 2.100 13.500 1.264 1.00 0.00 O ATOM 0 H GLY A 9 0.108 11.813 -1.394 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.131 10.788 -0.183 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.948 12.247 -0.709 1.00 0.00 H new ATOM 112 N GLU A 10 0.280 12.189 1.307 1.00 0.00 N ATOM 113 CA GLU A 10 -0.499 12.951 2.298 1.00 0.00 C ATOM 114 C GLU A 10 -0.988 12.046 3.451 1.00 0.00 C ATOM 115 O GLU A 10 -0.380 11.005 3.722 1.00 0.00 O ATOM 116 CB GLU A 10 -1.632 13.664 1.532 1.00 0.00 C ATOM 117 CG GLU A 10 -1.134 14.787 0.599 1.00 0.00 C ATOM 118 CD GLU A 10 -0.774 16.107 1.295 1.00 0.00 C ATOM 119 OE1 GLU A 10 0.023 16.059 2.265 1.00 0.00 O ATOM 120 OE2 GLU A 10 -1.334 17.149 0.864 1.00 0.00 O ATOM 0 H GLU A 10 -0.170 11.314 1.039 1.00 0.00 H new ATOM 0 HA GLU A 10 0.114 13.703 2.795 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.179 12.929 0.942 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.336 14.085 2.250 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.256 14.428 0.061 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.904 14.986 -0.146 1.00 0.00 H new ATOM 127 N PHE A 11 -2.035 12.443 4.193 1.00 0.00 N ATOM 128 CA PHE A 11 -2.686 11.668 5.269 1.00 0.00 C ATOM 129 C PHE A 11 -4.218 11.359 5.127 1.00 0.00 C ATOM 130 O PHE A 11 -5.166 12.143 4.951 1.00 0.00 O ATOM 131 CB PHE A 11 -2.321 12.335 6.602 1.00 0.00 C ATOM 132 CG PHE A 11 -2.992 11.855 7.876 1.00 0.00 C ATOM 133 CD1 PHE A 11 -3.272 10.497 8.127 1.00 0.00 C ATOM 134 CD2 PHE A 11 -3.329 12.815 8.844 1.00 0.00 C ATOM 135 CE1 PHE A 11 -3.971 10.131 9.291 1.00 0.00 C ATOM 136 CE2 PHE A 11 -3.997 12.452 10.018 1.00 0.00 C ATOM 137 CZ PHE A 11 -4.349 11.112 10.224 1.00 0.00 C ATOM 0 H PHE A 11 -2.473 13.354 4.055 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.290 10.655 5.203 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.245 12.230 6.738 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.527 13.401 6.503 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.951 9.739 7.427 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.068 13.850 8.679 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -4.218 9.095 9.468 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.239 13.199 10.760 1.00 0.00 H new ATOM 0 HZ PHE A 11 -4.912 10.832 11.102 1.00 0.00 H new ATOM 147 N ALA A 12 -4.518 10.054 5.269 1.00 0.00 N ATOM 148 CA ALA A 12 -5.871 9.485 5.357 1.00 0.00 C ATOM 149 C ALA A 12 -6.289 9.192 6.814 1.00 0.00 C ATOM 150 O ALA A 12 -5.750 8.293 7.458 1.00 0.00 O ATOM 151 CB ALA A 12 -5.971 8.223 4.495 1.00 0.00 C ATOM 0 H ALA A 12 -3.792 9.340 5.328 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.567 10.232 4.974 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.977 7.811 4.569 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.757 8.474 3.456 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.250 7.485 4.846 1.00 0.00 H new ATOM 157 N CYS A 13 -7.265 9.949 7.326 1.00 0.00 N ATOM 158 CA CYS A 13 -7.819 9.838 8.669 1.00 0.00 C ATOM 159 C CYS A 13 -8.952 8.822 8.710 1.00 0.00 C ATOM 160 O CYS A 13 -9.941 8.955 7.987 1.00 0.00 O ATOM 161 CB CYS A 13 -8.407 11.191 9.004 1.00 0.00 C ATOM 162 SG CYS A 13 -9.300 11.361 10.543 1.00 0.00 S ATOM 0 H CYS A 13 -7.708 10.691 6.784 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.041 9.525 9.365 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.594 11.917 9.008 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.081 11.472 8.194 1.00 0.00 H new ATOM 167 N ALA A 14 -8.903 7.852 9.632 1.00 0.00 N ATOM 168 CA ALA A 14 -10.001 6.896 9.832 1.00 0.00 C ATOM 169 C ALA A 14 -11.370 7.515 10.216 1.00 0.00 C ATOM 170 O ALA A 14 -12.379 6.826 10.081 1.00 0.00 O ATOM 171 CB ALA A 14 -9.566 5.811 10.825 1.00 0.00 C ATOM 0 H ALA A 14 -8.109 7.708 10.256 1.00 0.00 H new ATOM 0 HA ALA A 14 -10.192 6.455 8.854 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -10.382 5.103 10.971 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.696 5.285 10.431 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.310 6.272 11.779 1.00 0.00 H new ATOM 177 N ASN A 15 -11.467 8.813 10.574 1.00 0.00 N ATOM 178 CA ASN A 15 -12.764 9.517 10.585 1.00 0.00 C ATOM 179 C ASN A 15 -13.387 9.607 9.173 1.00 0.00 C ATOM 180 O ASN A 15 -14.612 9.595 9.064 1.00 0.00 O ATOM 181 CB ASN A 15 -12.662 10.897 11.281 1.00 0.00 C ATOM 182 CG ASN A 15 -13.954 11.692 11.215 1.00 0.00 C ATOM 183 OD1 ASN A 15 -14.056 12.682 10.503 1.00 0.00 O ATOM 184 ND2 ASN A 15 -14.970 11.292 11.954 1.00 0.00 N ATOM 0 H ASN A 15 -10.673 9.388 10.856 1.00 0.00 H new ATOM 0 HA ASN A 15 -13.451 8.918 11.183 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -12.384 10.752 12.325 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -11.863 11.474 10.816 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -15.849 11.809 11.935 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -14.877 10.466 12.545 1.00 0.00 H new ATOM 191 N SER A 16 -12.553 9.621 8.117 1.00 0.00 N ATOM 192 CA SER A 16 -12.784 9.446 6.658 1.00 0.00 C ATOM 193 C SER A 16 -12.192 10.623 5.864 1.00 0.00 C ATOM 194 O SER A 16 -12.883 11.213 5.033 1.00 0.00 O ATOM 195 CB SER A 16 -14.249 9.203 6.237 1.00 0.00 C ATOM 196 OG SER A 16 -14.822 8.135 6.953 1.00 0.00 O ATOM 0 H SER A 16 -11.559 9.777 8.285 1.00 0.00 H new ATOM 0 HA SER A 16 -12.262 8.521 6.413 1.00 0.00 H new ATOM 0 HB2 SER A 16 -14.832 10.109 6.405 1.00 0.00 H new ATOM 0 HB3 SER A 16 -14.291 8.990 5.169 1.00 0.00 H new ATOM 0 HG SER A 16 -15.116 8.451 7.833 1.00 0.00 H new ATOM 202 N ARG A 17 -10.951 11.040 6.184 1.00 0.00 N ATOM 203 CA ARG A 17 -10.489 12.402 5.829 1.00 0.00 C ATOM 204 C ARG A 17 -9.180 12.446 5.050 1.00 0.00 C ATOM 205 O ARG A 17 -8.180 11.817 5.367 1.00 0.00 O ATOM 206 CB ARG A 17 -10.467 13.383 7.028 1.00 0.00 C ATOM 207 CG ARG A 17 -11.595 13.219 8.067 1.00 0.00 C ATOM 208 CD ARG A 17 -12.979 13.608 7.525 1.00 0.00 C ATOM 209 NE ARG A 17 -13.181 15.068 7.545 1.00 0.00 N ATOM 210 CZ ARG A 17 -13.614 15.801 8.565 1.00 0.00 C ATOM 211 NH1 ARG A 17 -13.974 15.284 9.717 1.00 0.00 N ATOM 212 NH2 ARG A 17 -13.689 17.105 8.442 1.00 0.00 N ATOM 0 H ARG A 17 -10.262 10.471 6.676 1.00 0.00 H new ATOM 0 HA ARG A 17 -11.258 12.754 5.141 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -9.511 13.275 7.541 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.506 14.400 6.638 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -11.622 12.183 8.404 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -11.368 13.832 8.939 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -13.087 13.239 6.505 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -13.753 13.125 8.122 1.00 0.00 H new ATOM 0 HE ARG A 17 -12.965 15.569 6.683 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -13.928 14.275 9.860 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -14.300 15.891 10.469 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -13.416 17.551 7.566 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -14.021 17.673 9.222 1.00 0.00 H new ATOM 226 N CYS A 18 -9.137 13.281 4.004 1.00 0.00 N ATOM 227 CA CYS A 18 -7.868 13.638 3.368 1.00 0.00 C ATOM 228 C CYS A 18 -7.370 14.978 3.887 1.00 0.00 C ATOM 229 O CYS A 18 -8.023 16.011 3.743 1.00 0.00 O ATOM 230 CB CYS A 18 -7.906 13.506 1.843 1.00 0.00 C ATOM 231 SG CYS A 18 -7.991 14.931 0.731 1.00 0.00 S ATOM 0 H CYS A 18 -9.959 13.717 3.585 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.117 12.905 3.661 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.016 12.945 1.559 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.766 12.879 1.608 1.00 0.00 H new ATOM 236 N ILE A 19 -6.217 14.916 4.547 1.00 0.00 N ATOM 237 CA ILE A 19 -5.455 16.049 5.052 1.00 0.00 C ATOM 238 C ILE A 19 -3.995 15.726 4.764 1.00 0.00 C ATOM 239 O ILE A 19 -3.781 14.596 4.331 1.00 0.00 O ATOM 240 CB ILE A 19 -5.701 16.227 6.569 1.00 0.00 C ATOM 241 CG1 ILE A 19 -5.414 14.938 7.379 1.00 0.00 C ATOM 242 CG2 ILE A 19 -7.113 16.785 6.818 1.00 0.00 C ATOM 243 CD1 ILE A 19 -6.557 13.944 7.589 1.00 0.00 C ATOM 0 H ILE A 19 -5.767 14.025 4.754 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.750 16.984 4.577 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.983 16.959 6.939 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.600 14.409 6.884 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -5.049 15.237 8.361 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -7.273 16.905 7.889 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -7.214 17.752 6.325 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -7.854 16.094 6.416 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.199 13.096 8.173 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -7.372 14.434 8.122 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -6.916 13.592 6.622 1.00 0.00 H new ATOM 255 N GLN A 20 -3.118 16.668 5.081 1.00 0.00 N ATOM 256 CA GLN A 20 -1.763 16.736 4.587 1.00 0.00 C ATOM 257 C GLN A 20 -0.742 16.276 5.623 1.00 0.00 C ATOM 258 O GLN A 20 -0.965 16.539 6.809 1.00 0.00 O ATOM 259 CB GLN A 20 -1.479 18.189 4.143 1.00 0.00 C ATOM 260 CG GLN A 20 -1.553 19.173 5.330 1.00 0.00 C ATOM 261 CD GLN A 20 -1.399 20.654 5.023 1.00 0.00 C ATOM 262 OE1 GLN A 20 -1.610 21.473 5.906 1.00 0.00 O ATOM 263 NE2 GLN A 20 -1.020 21.052 3.823 1.00 0.00 N ATOM 0 H GLN A 20 -3.347 17.433 5.715 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.665 16.055 3.742 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.491 18.243 3.686 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -2.200 18.484 3.380 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.513 19.030 5.826 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -0.779 18.895 6.046 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -0.845 20.365 3.089 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -0.902 22.046 3.629 1.00 0.00 H new ATOM 272 N GLU A 21 0.351 15.714 5.103 1.00 0.00 N ATOM 273 CA GLU A 21 1.388 14.959 5.806 1.00 0.00 C ATOM 274 C GLU A 21 1.991 15.699 7.006 1.00 0.00 C ATOM 275 O GLU A 21 2.430 14.990 7.901 1.00 0.00 O ATOM 276 CB GLU A 21 2.437 14.527 4.759 1.00 0.00 C ATOM 277 CG GLU A 21 3.759 13.981 5.319 1.00 0.00 C ATOM 278 CD GLU A 21 4.501 13.112 4.295 1.00 0.00 C ATOM 279 OE1 GLU A 21 4.026 11.968 4.077 1.00 0.00 O ATOM 280 OE2 GLU A 21 5.540 13.572 3.776 1.00 0.00 O ATOM 0 H GLU A 21 0.548 15.780 4.104 1.00 0.00 H new ATOM 0 HA GLU A 21 0.942 14.078 6.267 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.992 13.763 4.121 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.661 15.383 4.123 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.397 14.813 5.619 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.558 13.394 6.215 1.00 0.00 H new ATOM 287 N ARG A 22 1.871 17.040 7.120 1.00 0.00 N ATOM 288 CA ARG A 22 2.216 17.796 8.341 1.00 0.00 C ATOM 289 C ARG A 22 1.646 17.086 9.560 1.00 0.00 C ATOM 290 O ARG A 22 2.282 17.058 10.608 1.00 0.00 O ATOM 291 CB ARG A 22 1.714 19.259 8.251 1.00 0.00 C ATOM 292 CG ARG A 22 1.450 19.961 9.616 1.00 0.00 C ATOM 293 CD ARG A 22 0.251 20.920 9.615 1.00 0.00 C ATOM 294 NE ARG A 22 -0.769 20.563 10.643 1.00 0.00 N ATOM 295 CZ ARG A 22 -0.611 20.429 11.959 1.00 0.00 C ATOM 296 NH1 ARG A 22 0.496 20.768 12.570 1.00 0.00 N ATOM 297 NH2 ARG A 22 -1.533 19.905 12.724 1.00 0.00 N ATOM 0 H ARG A 22 1.530 17.631 6.362 1.00 0.00 H new ATOM 0 HA ARG A 22 3.301 17.836 8.438 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.449 19.844 7.697 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.792 19.274 7.670 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.289 19.198 10.378 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.343 20.516 9.904 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.603 21.936 9.795 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.214 20.913 8.629 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.713 20.400 10.292 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.277 21.150 12.036 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.578 20.650 13.580 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.411 19.582 12.317 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.375 19.819 13.728 1.00 0.00 H new ATOM 311 N TRP A 23 0.408 16.610 9.413 1.00 0.00 N ATOM 312 CA TRP A 23 -0.444 16.211 10.524 1.00 0.00 C ATOM 313 C TRP A 23 0.087 14.866 11.090 1.00 0.00 C ATOM 314 O TRP A 23 -0.157 14.452 12.231 1.00 0.00 O ATOM 315 CB TRP A 23 -1.893 16.188 9.985 1.00 0.00 C ATOM 316 CG TRP A 23 -2.528 17.483 9.472 1.00 0.00 C ATOM 317 CD1 TRP A 23 -1.897 18.463 8.788 1.00 0.00 C ATOM 318 CD2 TRP A 23 -3.928 17.926 9.501 1.00 0.00 C ATOM 319 NE1 TRP A 23 -2.757 19.483 8.438 1.00 0.00 N ATOM 320 CE2 TRP A 23 -4.028 19.199 8.856 1.00 0.00 C ATOM 321 CE3 TRP A 23 -5.142 17.390 9.994 1.00 0.00 C ATOM 322 CZ2 TRP A 23 -5.233 19.907 8.715 1.00 0.00 C ATOM 323 CZ3 TRP A 23 -6.351 18.098 9.877 1.00 0.00 C ATOM 324 CH2 TRP A 23 -6.404 19.353 9.242 1.00 0.00 C ATOM 0 H TRP A 23 -0.034 16.491 8.501 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.433 16.898 11.370 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.927 15.463 9.172 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.531 15.804 10.781 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.845 18.449 8.544 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.484 20.329 7.938 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.139 16.420 10.468 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -5.255 20.861 8.209 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -7.256 17.671 10.282 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -7.341 19.884 9.162 1.00 0.00 H new ATOM 335 N LYS A 24 0.922 14.166 10.281 1.00 0.00 N ATOM 336 CA LYS A 24 1.542 12.885 10.596 1.00 0.00 C ATOM 337 C LYS A 24 2.753 13.129 11.475 1.00 0.00 C ATOM 338 O LYS A 24 3.762 13.649 11.001 1.00 0.00 O ATOM 339 CB LYS A 24 1.945 12.130 9.317 1.00 0.00 C ATOM 340 CG LYS A 24 0.728 11.837 8.438 1.00 0.00 C ATOM 341 CD LYS A 24 0.993 10.797 7.330 1.00 0.00 C ATOM 342 CE LYS A 24 2.022 11.299 6.325 1.00 0.00 C ATOM 343 NZ LYS A 24 2.009 10.565 5.040 1.00 0.00 N ATOM 0 H LYS A 24 1.183 14.506 9.356 1.00 0.00 H new ATOM 0 HA LYS A 24 0.822 12.262 11.126 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.668 12.722 8.755 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.437 11.195 9.584 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.087 11.481 9.069 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.392 12.766 7.978 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.345 9.868 7.779 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.061 10.569 6.814 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.841 12.356 6.131 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.015 11.222 6.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.778 10.915 4.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.144 9.549 5.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.096 10.715 4.564 1.00 0.00 H new ATOM 357 N CYS A 25 2.634 12.727 12.737 1.00 0.00 N ATOM 358 CA CYS A 25 3.596 13.030 13.803 1.00 0.00 C ATOM 359 C CYS A 25 3.546 14.510 14.236 1.00 0.00 C ATOM 360 O CYS A 25 4.556 15.037 14.705 1.00 0.00 O ATOM 361 CB CYS A 25 5.060 12.692 13.425 1.00 0.00 C ATOM 362 SG CYS A 25 5.482 11.172 12.543 1.00 0.00 S ATOM 0 H CYS A 25 1.846 12.166 13.060 1.00 0.00 H new ATOM 0 HA CYS A 25 3.288 12.389 14.629 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.431 13.521 12.822 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.634 12.690 14.352 1.00 0.00 H new ATOM 367 N ASP A 26 2.433 15.222 14.044 1.00 0.00 N ATOM 368 CA ASP A 26 2.291 16.581 14.572 1.00 0.00 C ATOM 369 C ASP A 26 1.986 16.551 16.078 1.00 0.00 C ATOM 370 O ASP A 26 2.453 17.417 16.821 1.00 0.00 O ATOM 371 CB ASP A 26 1.264 17.351 13.730 1.00 0.00 C ATOM 372 CG ASP A 26 0.153 18.048 14.508 1.00 0.00 C ATOM 373 OD1 ASP A 26 -0.892 17.433 14.790 1.00 0.00 O ATOM 374 OD2 ASP A 26 0.315 19.273 14.746 1.00 0.00 O ATOM 0 H ASP A 26 1.621 14.882 13.529 1.00 0.00 H new ATOM 0 HA ASP A 26 3.232 17.125 14.485 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.794 18.100 13.141 1.00 0.00 H new ATOM 0 HB3 ASP A 26 0.807 16.656 13.025 1.00 0.00 H new ATOM 379 N GLY A 27 1.307 15.504 16.549 1.00 0.00 N ATOM 380 CA GLY A 27 0.968 15.294 17.949 1.00 0.00 C ATOM 381 C GLY A 27 -0.403 15.837 18.348 1.00 0.00 C ATOM 382 O GLY A 27 -0.780 15.641 19.503 1.00 0.00 O ATOM 0 H GLY A 27 0.969 14.757 15.943 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.000 14.226 18.163 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.729 15.766 18.571 1.00 0.00 H new ATOM 386 N ASP A 28 -1.162 16.469 17.439 1.00 0.00 N ATOM 387 CA ASP A 28 -2.591 16.670 17.632 1.00 0.00 C ATOM 388 C ASP A 28 -3.420 15.586 16.934 1.00 0.00 C ATOM 389 O ASP A 28 -3.128 15.017 15.864 1.00 0.00 O ATOM 390 CB ASP A 28 -3.040 18.090 17.246 1.00 0.00 C ATOM 391 CG ASP A 28 -4.505 18.284 17.646 1.00 0.00 C ATOM 392 OD1 ASP A 28 -4.779 18.184 18.862 1.00 0.00 O ATOM 393 OD2 ASP A 28 -5.363 18.367 16.740 1.00 0.00 O ATOM 0 H ASP A 28 -0.801 16.847 16.563 1.00 0.00 H new ATOM 0 HA ASP A 28 -2.781 16.571 18.701 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -2.414 18.830 17.745 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -2.921 18.243 16.173 1.00 0.00 H new ATOM 398 N ASN A 29 -4.585 15.360 17.569 1.00 0.00 N ATOM 399 CA ASN A 29 -5.666 14.523 17.078 1.00 0.00 C ATOM 400 C ASN A 29 -6.045 14.826 15.638 1.00 0.00 C ATOM 401 O ASN A 29 -6.337 13.858 14.949 1.00 0.00 O ATOM 402 CB ASN A 29 -6.959 14.710 17.880 1.00 0.00 C ATOM 403 CG ASN A 29 -6.849 14.702 19.400 1.00 0.00 C ATOM 404 OD1 ASN A 29 -7.551 15.429 20.085 1.00 0.00 O ATOM 405 ND2 ASN A 29 -6.014 13.875 19.995 1.00 0.00 N ATOM 0 H ASN A 29 -4.795 15.779 18.475 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.273 13.511 17.175 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.408 15.657 17.580 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.653 13.922 17.588 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -5.961 13.849 21.013 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.420 13.261 19.437 1.00 0.00 H new ATOM 412 N ASP A 30 -6.120 16.124 15.264 1.00 0.00 N ATOM 413 CA ASP A 30 -5.917 16.818 13.976 1.00 0.00 C ATOM 414 C ASP A 30 -6.887 16.297 12.917 1.00 0.00 C ATOM 415 O ASP A 30 -7.816 16.970 12.476 1.00 0.00 O ATOM 416 CB ASP A 30 -4.414 16.612 13.729 1.00 0.00 C ATOM 417 CG ASP A 30 -3.484 17.511 12.934 1.00 0.00 C ATOM 418 OD1 ASP A 30 -3.887 18.583 12.419 1.00 0.00 O ATOM 419 OD2 ASP A 30 -2.283 17.152 12.911 1.00 0.00 O ATOM 0 H ASP A 30 -6.363 16.813 15.975 1.00 0.00 H new ATOM 0 HA ASP A 30 -6.149 17.883 13.956 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -3.966 16.538 14.720 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.330 15.629 13.267 1.00 0.00 H new ATOM 424 N CYS A 31 -6.746 15.008 12.660 1.00 0.00 N ATOM 425 CA CYS A 31 -7.758 14.066 12.214 1.00 0.00 C ATOM 426 C CYS A 31 -9.057 13.998 13.035 1.00 0.00 C ATOM 427 O CYS A 31 -10.064 13.522 12.515 1.00 0.00 O ATOM 428 CB CYS A 31 -7.044 12.702 12.105 1.00 0.00 C ATOM 429 SG CYS A 31 -7.946 11.144 12.020 1.00 0.00 S ATOM 0 H CYS A 31 -5.839 14.554 12.768 1.00 0.00 H new ATOM 0 HA CYS A 31 -8.149 14.413 11.258 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.416 12.748 11.215 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.376 12.630 12.963 1.00 0.00 H new ATOM 434 N LEU A 32 -9.078 14.449 14.294 1.00 0.00 N ATOM 435 CA LEU A 32 -10.190 14.321 15.258 1.00 0.00 C ATOM 436 C LEU A 32 -10.387 12.879 15.763 1.00 0.00 C ATOM 437 O LEU A 32 -10.716 12.679 16.928 1.00 0.00 O ATOM 438 CB LEU A 32 -11.479 14.994 14.706 1.00 0.00 C ATOM 439 CG LEU A 32 -12.648 14.085 14.248 1.00 0.00 C ATOM 440 CD1 LEU A 32 -13.609 13.731 15.389 1.00 0.00 C ATOM 441 CD2 LEU A 32 -13.468 14.804 13.171 1.00 0.00 C ATOM 0 H LEU A 32 -8.279 14.941 14.695 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.920 14.873 16.158 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -11.861 15.662 15.478 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -11.191 15.617 13.859 1.00 0.00 H new ATOM 0 HG LEU A 32 -12.194 13.167 13.873 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -14.407 13.093 15.008 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -13.065 13.203 16.172 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -14.040 14.645 15.799 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -14.289 14.163 12.851 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -13.870 15.732 13.578 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -12.829 15.029 12.317 1.00 0.00 H new ATOM 453 N ASP A 33 -10.137 11.881 14.910 1.00 0.00 N ATOM 454 CA ASP A 33 -10.123 10.453 15.239 1.00 0.00 C ATOM 455 C ASP A 33 -8.753 10.033 15.785 1.00 0.00 C ATOM 456 O ASP A 33 -8.640 8.968 16.385 1.00 0.00 O ATOM 457 CB ASP A 33 -10.564 9.666 13.989 1.00 0.00 C ATOM 458 CG ASP A 33 -9.888 8.312 13.758 1.00 0.00 C ATOM 459 OD1 ASP A 33 -8.741 8.323 13.248 1.00 0.00 O ATOM 460 OD2 ASP A 33 -10.564 7.287 13.983 1.00 0.00 O ATOM 0 H ASP A 33 -9.929 12.055 13.927 1.00 0.00 H new ATOM 0 HA ASP A 33 -10.828 10.229 16.040 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -11.640 9.503 14.051 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.386 10.290 13.113 1.00 0.00 H new ATOM 465 N ASN A 34 -7.746 10.910 15.647 1.00 0.00 N ATOM 466 CA ASN A 34 -6.374 10.707 16.083 1.00 0.00 C ATOM 467 C ASN A 34 -5.809 9.422 15.456 1.00 0.00 C ATOM 468 O ASN A 34 -5.498 8.452 16.152 1.00 0.00 O ATOM 469 CB ASN A 34 -6.387 10.780 17.630 1.00 0.00 C ATOM 470 CG ASN A 34 -5.036 10.780 18.318 1.00 0.00 C ATOM 471 OD1 ASN A 34 -4.631 11.771 18.906 1.00 0.00 O ATOM 472 ND2 ASN A 34 -4.355 9.656 18.306 1.00 0.00 N ATOM 0 H ASN A 34 -7.883 11.820 15.206 1.00 0.00 H new ATOM 0 HA ASN A 34 -5.682 11.475 15.738 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -6.920 11.684 17.925 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -6.962 9.934 18.007 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -3.463 9.595 18.797 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -4.719 8.845 17.806 1.00 0.00 H new ATOM 479 N SER A 35 -5.703 9.423 14.119 1.00 0.00 N ATOM 480 CA SER A 35 -5.228 8.272 13.367 1.00 0.00 C ATOM 481 C SER A 35 -3.722 8.348 13.335 1.00 0.00 C ATOM 482 O SER A 35 -3.082 7.446 13.855 1.00 0.00 O ATOM 483 CB SER A 35 -5.814 8.206 11.951 1.00 0.00 C ATOM 484 OG SER A 35 -7.020 7.479 11.875 1.00 0.00 O ATOM 0 H SER A 35 -5.946 10.225 13.537 1.00 0.00 H new ATOM 0 HA SER A 35 -5.560 7.357 13.857 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.987 9.220 11.590 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.082 7.751 11.284 1.00 0.00 H new ATOM 0 HG SER A 35 -7.748 8.012 12.257 1.00 0.00 H new ATOM 490 N ASP A 36 -3.175 9.463 12.844 1.00 0.00 N ATOM 491 CA ASP A 36 -1.744 9.668 12.765 1.00 0.00 C ATOM 492 C ASP A 36 -1.098 9.499 14.141 1.00 0.00 C ATOM 493 O ASP A 36 -0.125 8.784 14.413 1.00 0.00 O ATOM 494 CB ASP A 36 -1.424 11.019 12.139 1.00 0.00 C ATOM 495 CG ASP A 36 -2.044 12.237 12.818 1.00 0.00 C ATOM 496 OD1 ASP A 36 -3.263 12.181 13.114 1.00 0.00 O ATOM 497 OD2 ASP A 36 -1.210 13.149 13.019 1.00 0.00 O ATOM 0 H ASP A 36 -3.723 10.247 12.491 1.00 0.00 H new ATOM 0 HA ASP A 36 -1.317 8.906 12.113 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -0.341 11.145 12.130 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.752 11.002 11.100 1.00 0.00 H new ATOM 502 N GLU A 37 -1.720 10.148 15.123 1.00 0.00 N ATOM 503 CA GLU A 37 -1.229 10.129 16.482 1.00 0.00 C ATOM 504 C GLU A 37 -1.671 8.899 17.271 1.00 0.00 C ATOM 505 O GLU A 37 -1.578 8.896 18.499 1.00 0.00 O ATOM 506 CB GLU A 37 -1.431 11.471 17.183 1.00 0.00 C ATOM 507 CG GLU A 37 -1.261 12.663 16.244 1.00 0.00 C ATOM 508 CD GLU A 37 0.112 12.780 15.545 1.00 0.00 C ATOM 509 OE1 GLU A 37 1.072 12.048 15.915 1.00 0.00 O ATOM 510 OE2 GLU A 37 0.264 13.690 14.699 1.00 0.00 O ATOM 0 H GLU A 37 -2.571 10.695 14.992 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.147 10.007 16.432 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.428 11.500 17.622 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -0.719 11.557 18.004 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -2.034 12.610 15.477 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -1.437 13.576 16.812 1.00 0.00 H new ATOM 517 N ALA A 38 -2.117 7.828 16.599 1.00 0.00 N ATOM 518 CA ALA A 38 -1.970 6.478 17.118 1.00 0.00 C ATOM 519 C ALA A 38 -0.862 5.768 16.302 1.00 0.00 C ATOM 520 O ALA A 38 -0.952 5.829 15.070 1.00 0.00 O ATOM 521 CB ALA A 38 -3.326 5.773 17.001 1.00 0.00 C ATOM 0 H ALA A 38 -2.583 7.880 15.693 1.00 0.00 H new ATOM 0 HA ALA A 38 -1.675 6.467 18.167 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -3.242 4.756 17.385 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -4.071 6.319 17.580 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.631 5.742 15.955 1.00 0.00 H new ATOM 527 N PRO A 39 0.103 5.082 16.959 1.00 0.00 N ATOM 528 CA PRO A 39 1.333 4.532 16.368 1.00 0.00 C ATOM 529 C PRO A 39 1.104 3.335 15.424 1.00 0.00 C ATOM 530 O PRO A 39 2.022 2.573 15.135 1.00 0.00 O ATOM 531 CB PRO A 39 2.231 4.188 17.564 1.00 0.00 C ATOM 532 CG PRO A 39 1.228 3.821 18.651 1.00 0.00 C ATOM 533 CD PRO A 39 0.102 4.818 18.395 1.00 0.00 C ATOM 0 HA PRO A 39 1.798 5.262 15.706 1.00 0.00 H new ATOM 0 HB2 PRO A 39 2.903 3.360 17.339 1.00 0.00 H new ATOM 0 HB3 PRO A 39 2.853 5.033 17.858 1.00 0.00 H new ATOM 0 HG2 PRO A 39 0.888 2.789 18.560 1.00 0.00 H new ATOM 0 HG3 PRO A 39 1.651 3.931 19.650 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -0.857 4.411 18.714 1.00 0.00 H new ATOM 0 HD3 PRO A 39 0.262 5.737 18.959 1.00 0.00 H new ATOM 541 N ALA A 40 -0.118 3.198 14.906 1.00 0.00 N ATOM 542 CA ALA A 40 -0.377 2.551 13.625 1.00 0.00 C ATOM 543 C ALA A 40 0.183 3.404 12.470 1.00 0.00 C ATOM 544 O ALA A 40 0.476 2.872 11.401 1.00 0.00 O ATOM 545 CB ALA A 40 -1.890 2.355 13.479 1.00 0.00 C ATOM 0 H ALA A 40 -0.961 3.537 15.370 1.00 0.00 H new ATOM 0 HA ALA A 40 0.121 1.582 13.587 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.104 1.872 12.526 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.256 1.729 14.293 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.388 3.324 13.514 1.00 0.00 H new ATOM 551 N LEU A 41 0.369 4.712 12.712 1.00 0.00 N ATOM 552 CA LEU A 41 0.931 5.675 11.772 1.00 0.00 C ATOM 553 C LEU A 41 2.182 6.292 12.385 1.00 0.00 C ATOM 554 O LEU A 41 3.282 5.916 11.987 1.00 0.00 O ATOM 555 CB LEU A 41 -0.148 6.703 11.417 1.00 0.00 C ATOM 556 CG LEU A 41 0.242 7.667 10.270 1.00 0.00 C ATOM 557 CD1 LEU A 41 -0.973 8.125 9.439 1.00 0.00 C ATOM 558 CD2 LEU A 41 1.032 8.889 10.750 1.00 0.00 C ATOM 0 H LEU A 41 0.120 5.137 13.605 1.00 0.00 H new ATOM 0 HA LEU A 41 1.238 5.200 10.840 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.059 6.174 11.137 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.380 7.290 12.306 1.00 0.00 H new ATOM 0 HG LEU A 41 0.896 7.078 9.627 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.641 8.799 8.649 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.458 7.256 8.994 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -1.681 8.644 10.085 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.274 9.524 9.898 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.431 9.453 11.464 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.953 8.561 11.231 1.00 0.00 H new ATOM 570 N CYS A 42 2.033 7.195 13.366 1.00 0.00 N ATOM 571 CA CYS A 42 3.193 7.772 14.060 1.00 0.00 C ATOM 572 C CYS A 42 3.052 7.964 15.584 1.00 0.00 C ATOM 573 O CYS A 42 3.746 7.278 16.329 1.00 0.00 O ATOM 574 CB CYS A 42 3.567 9.081 13.371 1.00 0.00 C ATOM 575 SG CYS A 42 5.167 9.713 13.902 1.00 0.00 S ATOM 0 H CYS A 42 1.130 7.538 13.694 1.00 0.00 H new ATOM 0 HA CYS A 42 3.990 7.033 13.979 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.581 8.928 12.292 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.800 9.827 13.577 1.00 0.00 H new ATOM 580 N HIS A 43 2.217 8.909 16.042 1.00 0.00 N ATOM 581 CA HIS A 43 2.179 9.458 17.408 1.00 0.00 C ATOM 582 C HIS A 43 3.449 10.210 17.818 1.00 0.00 C ATOM 583 O HIS A 43 4.317 9.686 18.517 1.00 0.00 O ATOM 584 CB HIS A 43 1.720 8.393 18.420 1.00 0.00 C ATOM 585 CG HIS A 43 1.267 8.919 19.767 1.00 0.00 C ATOM 586 ND1 HIS A 43 1.126 10.235 20.167 1.00 0.00 N ATOM 587 CD2 HIS A 43 0.872 8.137 20.819 1.00 0.00 C ATOM 588 CE1 HIS A 43 0.647 10.231 21.422 1.00 0.00 C ATOM 589 NE2 HIS A 43 0.495 8.976 21.870 1.00 0.00 N ATOM 0 H HIS A 43 1.513 9.334 15.439 1.00 0.00 H new ATOM 0 HA HIS A 43 1.420 10.240 17.411 1.00 0.00 H new ATOM 0 HB2 HIS A 43 0.901 7.827 17.977 1.00 0.00 H new ATOM 0 HB3 HIS A 43 2.540 7.694 18.581 1.00 0.00 H new ATOM 0 HD2 HIS A 43 0.855 7.057 20.834 1.00 0.00 H new ATOM 0 HE1 HIS A 43 0.416 11.118 21.993 1.00 0.00 H new ATOM 0 HE2 HIS A 43 0.169 8.691 22.794 1.00 0.00 H new