USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=4 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 Single : A 7 GLN : amide:sc= 1.17 K(o=1.2,f=-0.15) USER MOD Single : A 15 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 16 SER OG : rot 83:sc= 1.22 USER MOD Single : A 20 GLN : amide:sc= -0.681 K(o=-0.68,f=-5.1!) USER MOD Single : A 24 LYS NZ :NH3+ 129:sc= 2.42 (180deg=0.711) USER MOD Single : A 29 ASN : amide:sc= 0.182 X(o=0.18,f=-0.29) USER MOD Single : A 34 ASN : amide:sc= 0.0365 X(o=0.037,f=-0.24) USER MOD Single : A 35 SER OG : rot 60:sc= 1.28 USER MOD Single : A 43 HIS : no HE2:sc= 1.17 K(o=1.2,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 64 N CYS A 6 -4.817 12.506 -0.755 1.00 0.00 N ATOM 65 CA CYS A 6 -5.006 13.934 -1.034 1.00 0.00 C ATOM 66 C CYS A 6 -4.180 14.356 -2.256 1.00 0.00 C ATOM 67 O CYS A 6 -4.717 14.860 -3.238 1.00 0.00 O ATOM 68 CB CYS A 6 -4.648 14.756 0.223 1.00 0.00 C ATOM 69 SG CYS A 6 -5.835 16.033 0.728 1.00 0.00 S ATOM 0 HA CYS A 6 -6.051 14.127 -1.276 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.517 14.065 1.056 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.684 15.236 0.053 1.00 0.00 H new ATOM 74 N GLN A 7 -2.863 14.152 -2.164 1.00 0.00 N ATOM 75 CA GLN A 7 -1.814 14.475 -3.131 1.00 0.00 C ATOM 76 C GLN A 7 -0.686 13.427 -2.940 1.00 0.00 C ATOM 77 O GLN A 7 -0.711 12.707 -1.931 1.00 0.00 O ATOM 78 CB GLN A 7 -1.295 15.919 -2.898 1.00 0.00 C ATOM 79 CG GLN A 7 -2.356 16.970 -2.524 1.00 0.00 C ATOM 80 CD GLN A 7 -1.760 18.371 -2.444 1.00 0.00 C ATOM 81 OE1 GLN A 7 -1.762 19.123 -3.406 1.00 0.00 O ATOM 82 NE2 GLN A 7 -1.230 18.774 -1.307 1.00 0.00 N ATOM 0 H GLN A 7 -2.469 13.715 -1.331 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.191 14.438 -4.153 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.547 15.891 -2.106 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.788 16.251 -3.804 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.157 16.957 -3.263 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.803 16.710 -1.565 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.224 18.152 -0.498 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -0.826 19.708 -1.235 1.00 0.00 H new ATOM 91 N PRO A 8 0.311 13.306 -3.844 1.00 0.00 N ATOM 92 CA PRO A 8 1.378 12.302 -3.739 1.00 0.00 C ATOM 93 C PRO A 8 2.376 12.583 -2.595 1.00 0.00 C ATOM 94 O PRO A 8 3.503 13.012 -2.837 1.00 0.00 O ATOM 95 CB PRO A 8 2.015 12.235 -5.134 1.00 0.00 C ATOM 96 CG PRO A 8 1.789 13.636 -5.689 1.00 0.00 C ATOM 97 CD PRO A 8 0.422 14.008 -5.118 1.00 0.00 C ATOM 0 HA PRO A 8 0.981 11.327 -3.455 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.076 11.990 -5.081 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.543 11.475 -5.756 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.565 14.330 -5.365 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.788 13.644 -6.779 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.338 15.086 -4.978 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.378 13.712 -5.797 1.00 0.00 H new ATOM 105 N GLY A 9 1.969 12.292 -1.351 1.00 0.00 N ATOM 106 CA GLY A 9 2.811 12.415 -0.149 1.00 0.00 C ATOM 107 C GLY A 9 2.084 12.955 1.085 1.00 0.00 C ATOM 108 O GLY A 9 2.612 13.837 1.751 1.00 0.00 O ATOM 0 H GLY A 9 1.027 11.958 -1.147 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.226 11.436 0.090 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.651 13.071 -0.376 1.00 0.00 H new ATOM 112 N GLU A 10 0.864 12.476 1.363 1.00 0.00 N ATOM 113 CA GLU A 10 -0.092 13.135 2.267 1.00 0.00 C ATOM 114 C GLU A 10 -0.643 12.199 3.349 1.00 0.00 C ATOM 115 O GLU A 10 -0.189 11.062 3.503 1.00 0.00 O ATOM 116 CB GLU A 10 -1.216 13.759 1.416 1.00 0.00 C ATOM 117 CG GLU A 10 -0.717 14.887 0.501 1.00 0.00 C ATOM 118 CD GLU A 10 -0.379 16.187 1.234 1.00 0.00 C ATOM 119 OE1 GLU A 10 0.450 16.155 2.173 1.00 0.00 O ATOM 120 OE2 GLU A 10 -1.002 17.210 0.861 1.00 0.00 O ATOM 0 H GLU A 10 0.507 11.609 0.962 1.00 0.00 H new ATOM 0 HA GLU A 10 0.432 13.916 2.817 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.678 12.982 0.807 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.991 14.149 2.076 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.170 14.542 -0.031 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.479 15.094 -0.250 1.00 0.00 H new ATOM 127 N PHE A 11 -1.604 12.673 4.151 1.00 0.00 N ATOM 128 CA PHE A 11 -2.283 11.931 5.214 1.00 0.00 C ATOM 129 C PHE A 11 -3.776 11.553 4.947 1.00 0.00 C ATOM 130 O PHE A 11 -4.746 12.301 4.737 1.00 0.00 O ATOM 131 CB PHE A 11 -2.043 12.658 6.543 1.00 0.00 C ATOM 132 CG PHE A 11 -2.789 12.110 7.740 1.00 0.00 C ATOM 133 CD1 PHE A 11 -3.006 10.726 7.896 1.00 0.00 C ATOM 134 CD2 PHE A 11 -3.317 13.006 8.686 1.00 0.00 C ATOM 135 CE1 PHE A 11 -3.844 10.249 8.913 1.00 0.00 C ATOM 136 CE2 PHE A 11 -4.155 12.525 9.706 1.00 0.00 C ATOM 137 CZ PHE A 11 -4.438 11.154 9.799 1.00 0.00 C ATOM 0 H PHE A 11 -1.944 13.631 4.070 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.834 10.939 5.255 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.975 12.632 6.761 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.317 13.705 6.417 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.523 10.029 7.227 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.080 14.058 8.629 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -4.030 9.190 9.012 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.583 13.213 10.421 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.118 10.796 10.558 1.00 0.00 H new ATOM 147 N ALA A 12 -3.994 10.227 4.994 1.00 0.00 N ATOM 148 CA ALA A 12 -5.295 9.553 4.944 1.00 0.00 C ATOM 149 C ALA A 12 -5.813 9.149 6.343 1.00 0.00 C ATOM 150 O ALA A 12 -5.310 8.208 6.954 1.00 0.00 O ATOM 151 CB ALA A 12 -5.148 8.313 4.049 1.00 0.00 C ATOM 0 H ALA A 12 -3.222 9.564 5.072 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.032 10.246 4.538 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.103 7.790 3.993 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.843 8.620 3.049 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.394 7.648 4.470 1.00 0.00 H new ATOM 157 N CYS A 13 -6.835 9.840 6.848 1.00 0.00 N ATOM 158 CA CYS A 13 -7.513 9.543 8.097 1.00 0.00 C ATOM 159 C CYS A 13 -8.564 8.455 7.917 1.00 0.00 C ATOM 160 O CYS A 13 -9.532 8.624 7.167 1.00 0.00 O ATOM 161 CB CYS A 13 -8.236 10.802 8.497 1.00 0.00 C ATOM 162 SG CYS A 13 -9.360 10.650 9.874 1.00 0.00 S ATOM 0 H CYS A 13 -7.225 10.655 6.374 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.785 9.205 8.835 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.494 11.562 8.741 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.795 11.167 7.635 1.00 0.00 H new ATOM 167 N ALA A 14 -8.457 7.374 8.700 1.00 0.00 N ATOM 168 CA ALA A 14 -9.457 6.302 8.741 1.00 0.00 C ATOM 169 C ALA A 14 -10.899 6.734 9.115 1.00 0.00 C ATOM 170 O ALA A 14 -11.822 5.961 8.862 1.00 0.00 O ATOM 171 CB ALA A 14 -8.947 5.191 9.665 1.00 0.00 C ATOM 0 H ALA A 14 -7.668 7.219 9.327 1.00 0.00 H new ATOM 0 HA ALA A 14 -9.564 5.945 7.717 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.681 4.386 9.706 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.004 4.803 9.281 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -8.793 5.593 10.667 1.00 0.00 H new ATOM 177 N ASN A 15 -11.146 7.959 9.622 1.00 0.00 N ATOM 178 CA ASN A 15 -12.514 8.506 9.696 1.00 0.00 C ATOM 179 C ASN A 15 -13.094 8.783 8.293 1.00 0.00 C ATOM 180 O ASN A 15 -14.301 8.630 8.108 1.00 0.00 O ATOM 181 CB ASN A 15 -12.570 9.763 10.593 1.00 0.00 C ATOM 182 CG ASN A 15 -13.972 10.328 10.736 1.00 0.00 C ATOM 183 OD1 ASN A 15 -14.328 11.314 10.109 1.00 0.00 O ATOM 184 ND2 ASN A 15 -14.805 9.724 11.560 1.00 0.00 N ATOM 0 H ASN A 15 -10.423 8.582 9.983 1.00 0.00 H new ATOM 0 HA ASN A 15 -13.143 7.746 10.159 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -12.182 9.515 11.581 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -11.916 10.529 10.176 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -15.754 10.080 11.677 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -14.501 8.901 12.080 1.00 0.00 H new ATOM 191 N SER A 16 -12.228 9.122 7.319 1.00 0.00 N ATOM 192 CA SER A 16 -12.390 9.281 5.852 1.00 0.00 C ATOM 193 C SER A 16 -11.855 10.646 5.390 1.00 0.00 C ATOM 194 O SER A 16 -12.594 11.423 4.782 1.00 0.00 O ATOM 195 CB SER A 16 -13.817 9.057 5.307 1.00 0.00 C ATOM 196 OG SER A 16 -14.320 7.800 5.690 1.00 0.00 O ATOM 0 H SER A 16 -11.261 9.319 7.576 1.00 0.00 H new ATOM 0 HA SER A 16 -11.796 8.472 5.426 1.00 0.00 H new ATOM 0 HB2 SER A 16 -14.477 9.843 5.676 1.00 0.00 H new ATOM 0 HB3 SER A 16 -13.809 9.132 4.220 1.00 0.00 H new ATOM 0 HG SER A 16 -14.692 7.858 6.595 1.00 0.00 H new ATOM 202 N ARG A 17 -10.591 10.976 5.726 1.00 0.00 N ATOM 203 CA ARG A 17 -10.094 12.364 5.556 1.00 0.00 C ATOM 204 C ARG A 17 -8.767 12.484 4.802 1.00 0.00 C ATOM 205 O ARG A 17 -7.759 11.844 5.072 1.00 0.00 O ATOM 206 CB ARG A 17 -10.082 13.192 6.869 1.00 0.00 C ATOM 207 CG ARG A 17 -11.172 12.887 7.920 1.00 0.00 C ATOM 208 CD ARG A 17 -12.551 13.450 7.571 1.00 0.00 C ATOM 209 NE ARG A 17 -12.596 14.912 7.759 1.00 0.00 N ATOM 210 CZ ARG A 17 -13.567 15.729 7.377 1.00 0.00 C ATOM 211 NH1 ARG A 17 -14.623 15.291 6.734 1.00 0.00 N ATOM 212 NH2 ARG A 17 -13.488 17.013 7.639 1.00 0.00 N ATOM 0 H ARG A 17 -9.908 10.322 6.108 1.00 0.00 H new ATOM 0 HA ARG A 17 -10.844 12.814 4.906 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -9.111 13.054 7.344 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.159 14.246 6.602 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -11.252 11.807 8.041 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -10.858 13.293 8.882 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -12.794 13.207 6.537 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -13.308 12.977 8.197 1.00 0.00 H new ATOM 0 HE ARG A 17 -11.798 15.338 8.231 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -14.712 14.299 6.516 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -15.355 15.943 6.452 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -12.678 17.383 8.137 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -14.236 17.641 7.344 1.00 0.00 H new ATOM 226 N CYS A 18 -8.709 13.392 3.821 1.00 0.00 N ATOM 227 CA CYS A 18 -7.430 13.778 3.218 1.00 0.00 C ATOM 228 C CYS A 18 -6.963 15.124 3.783 1.00 0.00 C ATOM 229 O CYS A 18 -7.643 16.143 3.663 1.00 0.00 O ATOM 230 CB CYS A 18 -7.442 13.652 1.687 1.00 0.00 C ATOM 231 SG CYS A 18 -7.660 15.119 0.648 1.00 0.00 S ATOM 0 H CYS A 18 -9.523 13.868 3.432 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.659 13.064 3.508 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.500 13.187 1.395 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.237 12.953 1.428 1.00 0.00 H new ATOM 236 N ILE A 19 -5.812 15.089 4.453 1.00 0.00 N ATOM 237 CA ILE A 19 -5.070 16.250 4.964 1.00 0.00 C ATOM 238 C ILE A 19 -3.598 15.960 4.693 1.00 0.00 C ATOM 239 O ILE A 19 -3.350 14.805 4.366 1.00 0.00 O ATOM 240 CB ILE A 19 -5.317 16.466 6.482 1.00 0.00 C ATOM 241 CG1 ILE A 19 -5.411 15.148 7.292 1.00 0.00 C ATOM 242 CG2 ILE A 19 -6.510 17.405 6.713 1.00 0.00 C ATOM 243 CD1 ILE A 19 -6.797 14.519 7.466 1.00 0.00 C ATOM 0 H ILE A 19 -5.345 14.208 4.667 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.398 17.166 4.472 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.430 16.960 6.880 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.766 14.412 6.812 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -4.999 15.333 8.284 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.664 17.541 7.783 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.308 18.371 6.250 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -7.406 16.970 6.270 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.710 13.604 8.052 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -7.453 15.220 7.982 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.216 14.284 6.487 1.00 0.00 H new ATOM 255 N GLN A 20 -2.734 16.956 4.869 1.00 0.00 N ATOM 256 CA GLN A 20 -1.337 16.890 4.490 1.00 0.00 C ATOM 257 C GLN A 20 -0.415 16.429 5.619 1.00 0.00 C ATOM 258 O GLN A 20 -0.727 16.708 6.778 1.00 0.00 O ATOM 259 CB GLN A 20 -0.873 18.265 3.957 1.00 0.00 C ATOM 260 CG GLN A 20 -1.012 19.450 4.933 1.00 0.00 C ATOM 261 CD GLN A 20 -2.376 20.140 4.990 1.00 0.00 C ATOM 262 OE1 GLN A 20 -2.671 20.855 5.936 1.00 0.00 O ATOM 263 NE2 GLN A 20 -3.255 19.964 4.020 1.00 0.00 N ATOM 0 H GLN A 20 -2.997 17.848 5.288 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.264 16.134 3.708 1.00 0.00 H new ATOM 0 HB2 GLN A 20 0.173 18.184 3.662 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.442 18.494 3.056 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -0.768 19.096 5.935 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -0.264 20.197 4.669 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -3.024 19.370 3.224 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -4.165 20.422 4.067 1.00 0.00 H new ATOM 272 N GLU A 21 0.718 15.855 5.204 1.00 0.00 N ATOM 273 CA GLU A 21 1.686 15.116 6.022 1.00 0.00 C ATOM 274 C GLU A 21 2.327 15.947 7.143 1.00 0.00 C ATOM 275 O GLU A 21 2.767 15.395 8.148 1.00 0.00 O ATOM 276 CB GLU A 21 2.713 14.493 5.056 1.00 0.00 C ATOM 277 CG GLU A 21 3.887 13.759 5.722 1.00 0.00 C ATOM 278 CD GLU A 21 4.408 12.597 4.861 1.00 0.00 C ATOM 279 OE1 GLU A 21 3.709 11.550 4.825 1.00 0.00 O ATOM 280 OE2 GLU A 21 5.502 12.741 4.277 1.00 0.00 O ATOM 0 H GLU A 21 1.002 15.896 4.225 1.00 0.00 H new ATOM 0 HA GLU A 21 1.168 14.333 6.577 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.193 13.792 4.403 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.114 15.283 4.421 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.697 14.465 5.906 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.571 13.377 6.693 1.00 0.00 H new ATOM 287 N ARG A 22 2.214 17.283 7.093 1.00 0.00 N ATOM 288 CA ARG A 22 2.406 18.160 8.251 1.00 0.00 C ATOM 289 C ARG A 22 1.734 17.622 9.524 1.00 0.00 C ATOM 290 O ARG A 22 2.266 17.851 10.605 1.00 0.00 O ATOM 291 CB ARG A 22 1.873 19.547 7.868 1.00 0.00 C ATOM 292 CG ARG A 22 1.735 20.511 9.051 1.00 0.00 C ATOM 293 CD ARG A 22 1.111 21.826 8.582 1.00 0.00 C ATOM 294 NE ARG A 22 -0.303 21.929 8.987 1.00 0.00 N ATOM 295 CZ ARG A 22 -1.095 22.985 8.860 1.00 0.00 C ATOM 296 NH1 ARG A 22 -0.695 24.075 8.245 1.00 0.00 N ATOM 297 NH2 ARG A 22 -2.309 22.966 9.351 1.00 0.00 N ATOM 0 H ARG A 22 1.984 17.787 6.237 1.00 0.00 H new ATOM 0 HA ARG A 22 3.467 18.212 8.496 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.540 19.989 7.128 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.900 19.432 7.391 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.116 20.061 9.827 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.713 20.700 9.493 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.671 22.664 8.997 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.186 21.899 7.497 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.717 21.098 9.411 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.245 24.123 7.851 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.324 24.873 8.161 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.651 22.135 9.835 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.913 23.782 9.250 1.00 0.00 H new ATOM 311 N TRP A 23 0.589 16.937 9.394 1.00 0.00 N ATOM 312 CA TRP A 23 -0.225 16.546 10.543 1.00 0.00 C ATOM 313 C TRP A 23 0.092 15.095 11.010 1.00 0.00 C ATOM 314 O TRP A 23 -0.437 14.511 11.968 1.00 0.00 O ATOM 315 CB TRP A 23 -1.693 16.775 10.199 1.00 0.00 C ATOM 316 CG TRP A 23 -2.182 18.146 9.812 1.00 0.00 C ATOM 317 CD1 TRP A 23 -1.783 18.840 8.731 1.00 0.00 C ATOM 318 CD2 TRP A 23 -3.255 18.945 10.399 1.00 0.00 C ATOM 319 NE1 TRP A 23 -2.636 19.894 8.501 1.00 0.00 N ATOM 320 CE2 TRP A 23 -3.590 19.988 9.486 1.00 0.00 C ATOM 321 CE3 TRP A 23 -3.997 18.895 11.595 1.00 0.00 C ATOM 322 CZ2 TRP A 23 -4.668 20.863 9.687 1.00 0.00 C ATOM 323 CZ3 TRP A 23 -5.063 19.787 11.830 1.00 0.00 C ATOM 324 CH2 TRP A 23 -5.417 20.752 10.870 1.00 0.00 C ATOM 0 H TRP A 23 0.207 16.643 8.495 1.00 0.00 H new ATOM 0 HA TRP A 23 0.019 17.168 11.404 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.940 16.102 9.378 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.279 16.456 11.061 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.917 18.604 8.130 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.569 20.525 7.702 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.745 18.160 12.345 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.917 21.608 8.946 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -5.614 19.729 12.757 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -6.260 21.404 11.042 1.00 0.00 H new ATOM 335 N LYS A 24 1.033 14.421 10.314 1.00 0.00 N ATOM 336 CA LYS A 24 1.535 13.110 10.725 1.00 0.00 C ATOM 337 C LYS A 24 2.561 13.303 11.840 1.00 0.00 C ATOM 338 O LYS A 24 3.700 13.662 11.557 1.00 0.00 O ATOM 339 CB LYS A 24 2.138 12.396 9.502 1.00 0.00 C ATOM 340 CG LYS A 24 1.076 12.057 8.444 1.00 0.00 C ATOM 341 CD LYS A 24 1.704 11.491 7.160 1.00 0.00 C ATOM 342 CE LYS A 24 1.138 10.177 6.626 1.00 0.00 C ATOM 343 NZ LYS A 24 1.617 9.967 5.235 1.00 0.00 N ATOM 0 H LYS A 24 1.458 14.776 9.457 1.00 0.00 H new ATOM 0 HA LYS A 24 0.730 12.485 11.111 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.904 13.030 9.055 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.631 11.479 9.825 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.374 11.332 8.855 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.504 12.953 8.204 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.608 12.243 6.377 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.770 11.352 7.339 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.452 9.348 7.260 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.048 10.201 6.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.027 9.015 5.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.819 10.061 4.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.341 10.678 5.006 1.00 0.00 H new ATOM 357 N CYS A 25 2.143 13.076 13.091 1.00 0.00 N ATOM 358 CA CYS A 25 2.859 13.493 14.301 1.00 0.00 C ATOM 359 C CYS A 25 3.293 14.956 14.316 1.00 0.00 C ATOM 360 O CYS A 25 4.448 15.289 14.590 1.00 0.00 O ATOM 361 CB CYS A 25 3.929 12.510 14.781 1.00 0.00 C ATOM 362 SG CYS A 25 5.234 12.009 13.629 1.00 0.00 S ATOM 0 H CYS A 25 1.273 12.584 13.294 1.00 0.00 H new ATOM 0 HA CYS A 25 2.094 13.444 15.076 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.411 12.948 15.655 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.420 11.606 15.116 1.00 0.00 H new ATOM 367 N ASP A 26 2.300 15.831 14.176 1.00 0.00 N ATOM 368 CA ASP A 26 2.255 17.040 15.001 1.00 0.00 C ATOM 369 C ASP A 26 1.806 16.756 16.447 1.00 0.00 C ATOM 370 O ASP A 26 2.129 17.549 17.333 1.00 0.00 O ATOM 371 CB ASP A 26 1.307 18.096 14.386 1.00 0.00 C ATOM 372 CG ASP A 26 -0.069 17.562 13.963 1.00 0.00 C ATOM 373 OD1 ASP A 26 -0.313 16.374 14.280 1.00 0.00 O ATOM 374 OD2 ASP A 26 -0.791 18.340 13.301 1.00 0.00 O ATOM 0 H ASP A 26 1.530 15.732 13.514 1.00 0.00 H new ATOM 0 HA ASP A 26 3.275 17.422 15.027 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.162 18.898 15.110 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.793 18.536 13.515 1.00 0.00 H new ATOM 379 N GLY A 27 1.083 15.655 16.706 1.00 0.00 N ATOM 380 CA GLY A 27 0.410 15.427 17.979 1.00 0.00 C ATOM 381 C GLY A 27 -1.023 15.970 18.031 1.00 0.00 C ATOM 382 O GLY A 27 -1.586 15.993 19.125 1.00 0.00 O ATOM 0 H GLY A 27 0.953 14.901 16.032 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.390 14.356 18.181 1.00 0.00 H new ATOM 0 HA3 GLY A 27 0.993 15.891 18.775 1.00 0.00 H new ATOM 386 N ASP A 28 -1.622 16.415 16.911 1.00 0.00 N ATOM 387 CA ASP A 28 -3.048 16.771 16.878 1.00 0.00 C ATOM 388 C ASP A 28 -3.898 15.585 16.411 1.00 0.00 C ATOM 389 O ASP A 28 -3.626 14.900 15.433 1.00 0.00 O ATOM 390 CB ASP A 28 -3.325 18.042 16.055 1.00 0.00 C ATOM 391 CG ASP A 28 -4.782 18.529 16.194 1.00 0.00 C ATOM 392 OD1 ASP A 28 -5.438 18.175 17.209 1.00 0.00 O ATOM 393 OD2 ASP A 28 -5.240 19.270 15.298 1.00 0.00 O ATOM 0 H ASP A 28 -1.140 16.536 16.020 1.00 0.00 H new ATOM 0 HA ASP A 28 -3.342 17.009 17.900 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -2.648 18.834 16.376 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -3.110 17.845 15.005 1.00 0.00 H new ATOM 398 N ASN A 29 -5.013 15.362 17.124 1.00 0.00 N ATOM 399 CA ASN A 29 -6.088 14.359 17.000 1.00 0.00 C ATOM 400 C ASN A 29 -6.436 13.787 15.613 1.00 0.00 C ATOM 401 O ASN A 29 -7.320 12.935 15.520 1.00 0.00 O ATOM 402 CB ASN A 29 -7.405 15.016 17.475 1.00 0.00 C ATOM 403 CG ASN A 29 -7.367 15.614 18.875 1.00 0.00 C ATOM 404 OD1 ASN A 29 -7.816 15.012 19.837 1.00 0.00 O ATOM 405 ND2 ASN A 29 -6.853 16.819 19.041 1.00 0.00 N ATOM 0 H ASN A 29 -5.211 15.971 17.918 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.691 13.525 17.579 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.675 15.802 16.769 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -8.198 14.269 17.438 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.833 17.241 19.969 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.476 17.327 18.241 1.00 0.00 H new ATOM 412 N ASP A 30 -5.974 14.384 14.526 1.00 0.00 N ATOM 413 CA ASP A 30 -6.637 15.513 13.875 1.00 0.00 C ATOM 414 C ASP A 30 -7.789 15.000 13.007 1.00 0.00 C ATOM 415 O ASP A 30 -8.827 15.631 12.811 1.00 0.00 O ATOM 416 CB ASP A 30 -5.561 16.280 13.093 1.00 0.00 C ATOM 417 CG ASP A 30 -4.958 15.506 11.912 1.00 0.00 C ATOM 418 OD1 ASP A 30 -5.692 15.432 10.895 1.00 0.00 O ATOM 419 OD2 ASP A 30 -3.805 15.012 11.968 1.00 0.00 O ATOM 0 H ASP A 30 -5.114 14.096 14.060 1.00 0.00 H new ATOM 0 HA ASP A 30 -7.091 16.200 14.589 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.994 17.208 12.720 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.759 16.555 13.778 1.00 0.00 H new ATOM 424 N CYS A 31 -7.604 13.739 12.649 1.00 0.00 N ATOM 425 CA CYS A 31 -8.489 12.751 12.117 1.00 0.00 C ATOM 426 C CYS A 31 -9.744 12.450 12.946 1.00 0.00 C ATOM 427 O CYS A 31 -10.718 11.928 12.405 1.00 0.00 O ATOM 428 CB CYS A 31 -7.557 11.543 11.998 1.00 0.00 C ATOM 429 SG CYS A 31 -8.229 10.003 11.391 1.00 0.00 S ATOM 0 H CYS A 31 -6.671 13.338 12.748 1.00 0.00 H new ATOM 0 HA CYS A 31 -8.947 13.080 11.184 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.731 11.825 11.344 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -7.133 11.354 12.984 1.00 0.00 H new ATOM 434 N LEU A 32 -9.746 12.749 14.250 1.00 0.00 N ATOM 435 CA LEU A 32 -10.816 12.495 15.230 1.00 0.00 C ATOM 436 C LEU A 32 -11.007 10.998 15.559 1.00 0.00 C ATOM 437 O LEU A 32 -11.321 10.648 16.692 1.00 0.00 O ATOM 438 CB LEU A 32 -12.090 13.273 14.812 1.00 0.00 C ATOM 439 CG LEU A 32 -13.314 12.440 14.361 1.00 0.00 C ATOM 440 CD1 LEU A 32 -14.226 12.069 15.537 1.00 0.00 C ATOM 441 CD2 LEU A 32 -14.158 13.231 13.356 1.00 0.00 C ATOM 0 H LEU A 32 -8.944 13.208 14.682 1.00 0.00 H new ATOM 0 HA LEU A 32 -10.521 12.892 16.201 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -12.397 13.895 15.653 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -11.822 13.947 13.998 1.00 0.00 H new ATOM 0 HG LEU A 32 -12.917 11.530 13.911 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -15.071 11.485 15.172 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -13.664 11.480 16.262 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -14.592 12.978 16.014 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -15.015 12.631 13.049 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -14.508 14.153 13.821 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -13.552 13.472 12.483 1.00 0.00 H new ATOM 453 N ASP A 33 -10.712 10.121 14.597 1.00 0.00 N ATOM 454 CA ASP A 33 -10.373 8.706 14.777 1.00 0.00 C ATOM 455 C ASP A 33 -8.973 8.561 15.398 1.00 0.00 C ATOM 456 O ASP A 33 -8.662 7.513 15.957 1.00 0.00 O ATOM 457 CB ASP A 33 -10.501 8.021 13.400 1.00 0.00 C ATOM 458 CG ASP A 33 -9.531 6.864 13.130 1.00 0.00 C ATOM 459 OD1 ASP A 33 -8.375 7.158 12.734 1.00 0.00 O ATOM 460 OD2 ASP A 33 -9.983 5.704 13.228 1.00 0.00 O ATOM 0 H ASP A 33 -10.703 10.394 13.614 1.00 0.00 H new ATOM 0 HA ASP A 33 -11.053 8.218 15.475 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -11.519 7.646 13.296 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.359 8.776 12.627 1.00 0.00 H new ATOM 465 N ASN A 34 -8.167 9.636 15.356 1.00 0.00 N ATOM 466 CA ASN A 34 -6.788 9.694 15.817 1.00 0.00 C ATOM 467 C ASN A 34 -5.963 8.570 15.169 1.00 0.00 C ATOM 468 O ASN A 34 -5.466 7.668 15.850 1.00 0.00 O ATOM 469 CB ASN A 34 -6.818 9.754 17.362 1.00 0.00 C ATOM 470 CG ASN A 34 -5.488 10.028 18.044 1.00 0.00 C ATOM 471 OD1 ASN A 34 -5.297 11.054 18.677 1.00 0.00 O ATOM 472 ND2 ASN A 34 -4.567 9.090 17.986 1.00 0.00 N ATOM 0 H ASN A 34 -8.486 10.528 14.979 1.00 0.00 H new ATOM 0 HA ASN A 34 -6.260 10.592 15.497 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.524 10.528 17.662 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -7.207 8.806 17.735 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -3.680 9.215 18.474 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -4.740 8.238 17.453 1.00 0.00 H new ATOM 479 N SER A 35 -5.828 8.641 13.836 1.00 0.00 N ATOM 480 CA SER A 35 -5.027 7.705 13.059 1.00 0.00 C ATOM 481 C SER A 35 -3.577 8.045 13.326 1.00 0.00 C ATOM 482 O SER A 35 -2.933 7.277 14.022 1.00 0.00 O ATOM 483 CB SER A 35 -5.386 7.760 11.565 1.00 0.00 C ATOM 484 OG SER A 35 -6.553 7.038 11.206 1.00 0.00 O ATOM 0 H SER A 35 -6.279 9.359 13.269 1.00 0.00 H new ATOM 0 HA SER A 35 -5.226 6.676 13.357 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.518 8.803 11.276 1.00 0.00 H new ATOM 0 HB3 SER A 35 -4.545 7.373 10.989 1.00 0.00 H new ATOM 0 HG SER A 35 -7.324 7.401 11.690 1.00 0.00 H new ATOM 490 N ASP A 36 -3.208 9.242 12.891 1.00 0.00 N ATOM 491 CA ASP A 36 -1.947 9.940 12.899 1.00 0.00 C ATOM 492 C ASP A 36 -1.205 9.690 14.210 1.00 0.00 C ATOM 493 O ASP A 36 -0.149 9.057 14.395 1.00 0.00 O ATOM 494 CB ASP A 36 -2.220 11.453 12.579 1.00 0.00 C ATOM 495 CG ASP A 36 -3.602 12.082 12.987 1.00 0.00 C ATOM 496 OD1 ASP A 36 -4.639 11.369 12.916 1.00 0.00 O ATOM 497 OD2 ASP A 36 -3.696 13.267 13.365 1.00 0.00 O ATOM 0 H ASP A 36 -3.914 9.834 12.454 1.00 0.00 H new ATOM 0 HA ASP A 36 -1.277 9.564 12.126 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -1.437 12.038 13.062 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -2.102 11.588 11.504 1.00 0.00 H new ATOM 502 N GLU A 37 -1.877 10.182 15.237 1.00 0.00 N ATOM 503 CA GLU A 37 -1.367 10.244 16.586 1.00 0.00 C ATOM 504 C GLU A 37 -1.584 8.949 17.351 1.00 0.00 C ATOM 505 O GLU A 37 -1.524 8.941 18.581 1.00 0.00 O ATOM 506 CB GLU A 37 -1.905 11.498 17.275 1.00 0.00 C ATOM 507 CG GLU A 37 -1.899 12.696 16.318 1.00 0.00 C ATOM 508 CD GLU A 37 -0.496 13.080 15.798 1.00 0.00 C ATOM 509 OE1 GLU A 37 0.485 12.543 16.367 1.00 0.00 O ATOM 510 OE2 GLU A 37 -0.339 13.925 14.880 1.00 0.00 O ATOM 0 H GLU A 37 -2.820 10.559 15.147 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.282 10.340 16.561 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.920 11.316 17.629 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.298 11.725 18.151 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -2.541 12.471 15.467 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.334 13.556 16.827 1.00 0.00 H new ATOM 517 N ALA A 38 -1.778 7.835 16.639 1.00 0.00 N ATOM 518 CA ALA A 38 -1.466 6.501 17.120 1.00 0.00 C ATOM 519 C ALA A 38 -0.381 5.893 16.204 1.00 0.00 C ATOM 520 O ALA A 38 -0.550 6.039 14.990 1.00 0.00 O ATOM 521 CB ALA A 38 -2.760 5.690 17.041 1.00 0.00 C ATOM 0 H ALA A 38 -2.164 7.844 15.695 1.00 0.00 H new ATOM 0 HA ALA A 38 -1.090 6.506 18.143 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.576 4.675 17.394 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.521 6.158 17.665 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.107 5.658 16.008 1.00 0.00 H new ATOM 527 N PRO A 39 0.625 5.171 16.747 1.00 0.00 N ATOM 528 CA PRO A 39 1.800 4.654 16.029 1.00 0.00 C ATOM 529 C PRO A 39 1.493 3.525 15.025 1.00 0.00 C ATOM 530 O PRO A 39 2.384 2.787 14.614 1.00 0.00 O ATOM 531 CB PRO A 39 2.782 4.228 17.130 1.00 0.00 C ATOM 532 CG PRO A 39 1.861 3.809 18.269 1.00 0.00 C ATOM 533 CD PRO A 39 0.730 4.828 18.160 1.00 0.00 C ATOM 0 HA PRO A 39 2.219 5.424 15.381 1.00 0.00 H new ATOM 0 HB2 PRO A 39 3.421 3.407 16.805 1.00 0.00 H new ATOM 0 HB3 PRO A 39 3.439 5.047 17.423 1.00 0.00 H new ATOM 0 HG2 PRO A 39 1.502 2.787 18.147 1.00 0.00 H new ATOM 0 HG3 PRO A 39 2.361 3.858 19.236 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -0.207 4.411 18.530 1.00 0.00 H new ATOM 0 HD3 PRO A 39 0.944 5.712 18.760 1.00 0.00 H new ATOM 541 N ALA A 40 0.234 3.423 14.592 1.00 0.00 N ATOM 542 CA ALA A 40 -0.122 2.858 13.293 1.00 0.00 C ATOM 543 C ALA A 40 0.326 3.798 12.158 1.00 0.00 C ATOM 544 O ALA A 40 0.520 3.352 11.029 1.00 0.00 O ATOM 545 CB ALA A 40 -1.639 2.642 13.258 1.00 0.00 C ATOM 0 H ALA A 40 -0.570 3.733 15.138 1.00 0.00 H new ATOM 0 HA ALA A 40 0.385 1.904 13.149 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -1.924 2.220 12.294 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.927 1.956 14.054 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.146 3.596 13.400 1.00 0.00 H new ATOM 551 N LEU A 41 0.530 5.086 12.478 1.00 0.00 N ATOM 552 CA LEU A 41 0.977 6.130 11.570 1.00 0.00 C ATOM 553 C LEU A 41 2.237 6.762 12.134 1.00 0.00 C ATOM 554 O LEU A 41 3.324 6.433 11.660 1.00 0.00 O ATOM 555 CB LEU A 41 -0.152 7.138 11.353 1.00 0.00 C ATOM 556 CG LEU A 41 0.228 8.197 10.297 1.00 0.00 C ATOM 557 CD1 LEU A 41 -0.984 8.561 9.443 1.00 0.00 C ATOM 558 CD2 LEU A 41 0.849 9.464 10.899 1.00 0.00 C ATOM 0 H LEU A 41 0.378 5.434 13.425 1.00 0.00 H new ATOM 0 HA LEU A 41 1.225 5.720 10.591 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.053 6.613 11.035 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.386 7.631 12.296 1.00 0.00 H new ATOM 0 HG LEU A 41 0.995 7.740 9.672 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.697 9.309 8.704 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.351 7.670 8.934 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -1.771 8.964 10.081 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.092 10.165 10.100 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.139 9.927 11.585 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.758 9.202 11.440 1.00 0.00 H new ATOM 570 N CYS A 42 2.115 7.617 13.160 1.00 0.00 N ATOM 571 CA CYS A 42 3.316 8.103 13.848 1.00 0.00 C ATOM 572 C CYS A 42 3.182 8.200 15.372 1.00 0.00 C ATOM 573 O CYS A 42 3.907 7.496 16.073 1.00 0.00 O ATOM 574 CB CYS A 42 3.764 9.439 13.254 1.00 0.00 C ATOM 575 SG CYS A 42 5.327 10.017 13.962 1.00 0.00 S ATOM 0 H CYS A 42 1.230 7.975 13.521 1.00 0.00 H new ATOM 0 HA CYS A 42 4.082 7.346 13.677 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.873 9.336 12.174 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.991 10.188 13.426 1.00 0.00 H new ATOM 580 N HIS A 43 2.337 9.108 15.888 1.00 0.00 N ATOM 581 CA HIS A 43 2.340 9.628 17.267 1.00 0.00 C ATOM 582 C HIS A 43 3.664 10.276 17.717 1.00 0.00 C ATOM 583 O HIS A 43 3.672 11.439 18.111 1.00 0.00 O ATOM 584 CB HIS A 43 1.899 8.509 18.234 1.00 0.00 C ATOM 585 CG HIS A 43 1.734 8.975 19.658 1.00 0.00 C ATOM 586 ND1 HIS A 43 0.582 9.480 20.207 1.00 0.00 N ATOM 587 CD2 HIS A 43 2.692 8.973 20.635 1.00 0.00 C ATOM 588 CE1 HIS A 43 0.844 9.804 21.484 1.00 0.00 C ATOM 589 NE2 HIS A 43 2.122 9.518 21.789 1.00 0.00 N ATOM 0 H HIS A 43 1.594 9.521 15.325 1.00 0.00 H new ATOM 0 HA HIS A 43 1.625 10.451 17.288 1.00 0.00 H new ATOM 0 HB2 HIS A 43 0.955 8.090 17.886 1.00 0.00 H new ATOM 0 HB3 HIS A 43 2.634 7.705 18.206 1.00 0.00 H new ATOM 0 HD1 HIS A 43 -0.313 9.590 19.730 1.00 0.00 H new ATOM 0 HD2 HIS A 43 3.706 8.615 20.533 1.00 0.00 H new ATOM 0 HE1 HIS A 43 0.129 10.234 22.169 1.00 0.00 H new