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 Set 1.1: A 29 ASN : amide:sc= 1.17 X(o=2.3,f=2) USER MOD Set 1.2: A 34 ASN : amide:sc= 1.13 X(o=2.3,f=2) USER MOD Single : A 7 GLN : amide:sc= 1.22 K(o=1.2,f=-0.11) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 16 SER OG : rot 82:sc= 1.17 USER MOD Single : A 20 GLN : amide:sc= -3.01! C(o=-3!,f=-1.3!) USER MOD Single : A 24 LYS NZ :NH3+ -162:sc= 1.32 (180deg=1.06) USER MOD Single : A 35 SER OG : rot 69:sc= 1.54 USER MOD Single : A 43 HIS : no HE2:sc= -0.168 K(o=-0.17,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 64 N CYS A 6 -4.822 12.118 -0.313 1.00 0.00 N ATOM 65 CA CYS A 6 -5.157 13.516 -0.677 1.00 0.00 C ATOM 66 C CYS A 6 -4.378 13.881 -1.942 1.00 0.00 C ATOM 67 O CYS A 6 -4.954 14.309 -2.938 1.00 0.00 O ATOM 68 CB CYS A 6 -4.950 14.594 0.418 1.00 0.00 C ATOM 69 SG CYS A 6 -6.325 15.754 0.679 1.00 0.00 S ATOM 0 HA CYS A 6 -6.236 13.527 -0.832 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.746 14.088 1.362 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.060 15.170 0.166 1.00 0.00 H new ATOM 74 N GLN A 7 -3.059 13.668 -1.890 1.00 0.00 N ATOM 75 CA GLN A 7 -2.085 13.831 -2.966 1.00 0.00 C ATOM 76 C GLN A 7 -1.034 12.701 -2.811 1.00 0.00 C ATOM 77 O GLN A 7 -1.028 12.031 -1.770 1.00 0.00 O ATOM 78 CB GLN A 7 -1.451 15.243 -2.901 1.00 0.00 C ATOM 79 CG GLN A 7 -2.414 16.386 -2.528 1.00 0.00 C ATOM 80 CD GLN A 7 -1.750 17.752 -2.675 1.00 0.00 C ATOM 81 OE1 GLN A 7 -1.787 18.367 -3.730 1.00 0.00 O ATOM 82 NE2 GLN A 7 -1.116 18.275 -1.643 1.00 0.00 N ATOM 0 H GLN A 7 -2.614 13.353 -1.028 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.554 13.751 -3.947 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.639 15.224 -2.175 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.007 15.468 -3.871 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.298 16.340 -3.165 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.754 16.255 -1.501 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.079 17.770 -0.758 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -0.663 19.185 -1.730 1.00 0.00 H new ATOM 91 N PRO A 8 -0.142 12.441 -3.793 1.00 0.00 N ATOM 92 CA PRO A 8 0.889 11.401 -3.682 1.00 0.00 C ATOM 93 C PRO A 8 2.020 11.803 -2.713 1.00 0.00 C ATOM 94 O PRO A 8 3.141 12.089 -3.127 1.00 0.00 O ATOM 95 CB PRO A 8 1.353 11.141 -5.123 1.00 0.00 C ATOM 96 CG PRO A 8 1.148 12.492 -5.800 1.00 0.00 C ATOM 97 CD PRO A 8 -0.118 13.023 -5.129 1.00 0.00 C ATOM 0 HA PRO A 8 0.506 10.482 -3.239 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.396 10.825 -5.160 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.765 10.357 -5.601 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.998 13.156 -5.642 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.021 12.388 -6.878 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -0.105 14.112 -5.080 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -1.006 12.740 -5.693 1.00 0.00 H new ATOM 105 N GLY A 9 1.708 11.801 -1.412 1.00 0.00 N ATOM 106 CA GLY A 9 2.629 12.167 -0.329 1.00 0.00 C ATOM 107 C GLY A 9 1.963 12.832 0.878 1.00 0.00 C ATOM 108 O GLY A 9 2.486 13.816 1.383 1.00 0.00 O ATOM 0 H GLY A 9 0.782 11.538 -1.074 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.147 11.269 0.008 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.386 12.842 -0.727 1.00 0.00 H new ATOM 112 N GLU A 10 0.797 12.330 1.303 1.00 0.00 N ATOM 113 CA GLU A 10 -0.101 12.977 2.273 1.00 0.00 C ATOM 114 C GLU A 10 -0.633 11.974 3.306 1.00 0.00 C ATOM 115 O GLU A 10 -0.168 10.832 3.356 1.00 0.00 O ATOM 116 CB GLU A 10 -1.249 13.647 1.501 1.00 0.00 C ATOM 117 CG GLU A 10 -0.792 14.776 0.573 1.00 0.00 C ATOM 118 CD GLU A 10 -0.327 16.064 1.268 1.00 0.00 C ATOM 119 OE1 GLU A 10 0.401 15.994 2.287 1.00 0.00 O ATOM 120 OE2 GLU A 10 -0.747 17.133 0.765 1.00 0.00 O ATOM 0 H GLU A 10 0.439 11.434 0.972 1.00 0.00 H new ATOM 0 HA GLU A 10 0.453 13.730 2.833 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.767 12.891 0.911 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.971 14.045 2.214 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.025 14.404 -0.046 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.614 15.024 -0.099 1.00 0.00 H new ATOM 127 N PHE A 11 -1.587 12.382 4.155 1.00 0.00 N ATOM 128 CA PHE A 11 -2.187 11.484 5.173 1.00 0.00 C ATOM 129 C PHE A 11 -3.725 11.453 5.106 1.00 0.00 C ATOM 130 O PHE A 11 -4.193 12.564 4.939 1.00 0.00 O ATOM 131 CB PHE A 11 -1.743 12.066 6.520 1.00 0.00 C ATOM 132 CG PHE A 11 -2.598 11.771 7.732 1.00 0.00 C ATOM 133 CD1 PHE A 11 -2.973 10.451 8.048 1.00 0.00 C ATOM 134 CD2 PHE A 11 -3.044 12.838 8.532 1.00 0.00 C ATOM 135 CE1 PHE A 11 -3.844 10.203 9.121 1.00 0.00 C ATOM 136 CE2 PHE A 11 -3.923 12.582 9.595 1.00 0.00 C ATOM 137 CZ PHE A 11 -4.341 11.274 9.876 1.00 0.00 C ATOM 0 H PHE A 11 -1.966 13.329 4.163 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.862 10.456 5.014 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.735 11.705 6.725 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.678 13.149 6.412 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.590 9.627 7.464 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.713 13.846 8.330 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -4.130 9.190 9.364 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.281 13.400 10.202 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.046 11.092 10.674 1.00 0.00 H new ATOM 147 N ALA A 12 -4.377 10.298 5.312 1.00 0.00 N ATOM 148 CA ALA A 12 -5.807 10.228 5.543 1.00 0.00 C ATOM 149 C ALA A 12 -6.217 9.568 6.875 1.00 0.00 C ATOM 150 O ALA A 12 -5.657 8.567 7.317 1.00 0.00 O ATOM 151 CB ALA A 12 -6.528 9.604 4.342 1.00 0.00 C ATOM 0 H ALA A 12 -3.915 9.389 5.321 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.136 11.262 5.646 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -7.599 9.563 4.541 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -6.347 10.210 3.454 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -6.151 8.595 4.176 1.00 0.00 H new ATOM 157 N CYS A 13 -7.244 10.173 7.476 1.00 0.00 N ATOM 158 CA CYS A 13 -7.853 9.922 8.761 1.00 0.00 C ATOM 159 C CYS A 13 -8.913 8.838 8.650 1.00 0.00 C ATOM 160 O CYS A 13 -9.883 8.972 7.895 1.00 0.00 O ATOM 161 CB CYS A 13 -8.550 11.213 9.155 1.00 0.00 C ATOM 162 SG CYS A 13 -9.569 11.121 10.615 1.00 0.00 S ATOM 0 H CYS A 13 -7.718 10.944 7.005 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.100 9.604 9.482 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.793 11.982 9.310 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.170 11.540 8.320 1.00 0.00 H new ATOM 167 N ALA A 14 -8.807 7.802 9.492 1.00 0.00 N ATOM 168 CA ALA A 14 -9.815 6.745 9.617 1.00 0.00 C ATOM 169 C ALA A 14 -11.242 7.228 9.970 1.00 0.00 C ATOM 170 O ALA A 14 -12.189 6.481 9.737 1.00 0.00 O ATOM 171 CB ALA A 14 -9.318 5.709 10.631 1.00 0.00 C ATOM 0 H ALA A 14 -8.008 7.674 10.113 1.00 0.00 H new ATOM 0 HA ALA A 14 -9.925 6.305 8.626 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -10.059 4.916 10.734 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.376 5.283 10.284 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.165 6.190 11.597 1.00 0.00 H new ATOM 177 N ASN A 15 -11.442 8.472 10.447 1.00 0.00 N ATOM 178 CA ASN A 15 -12.787 9.063 10.536 1.00 0.00 C ATOM 179 C ASN A 15 -13.395 9.336 9.141 1.00 0.00 C ATOM 180 O ASN A 15 -14.616 9.266 9.004 1.00 0.00 O ATOM 181 CB ASN A 15 -12.783 10.309 11.453 1.00 0.00 C ATOM 182 CG ASN A 15 -14.156 10.946 11.578 1.00 0.00 C ATOM 183 OD1 ASN A 15 -14.448 11.950 10.948 1.00 0.00 O ATOM 184 ND2 ASN A 15 -15.032 10.384 12.385 1.00 0.00 N ATOM 0 H ASN A 15 -10.693 9.082 10.774 1.00 0.00 H new ATOM 0 HA ASN A 15 -13.447 8.331 11.003 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -12.426 10.026 12.443 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -12.080 11.043 11.059 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -15.963 10.788 12.488 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -14.779 9.545 12.907 1.00 0.00 H new ATOM 191 N SER A 16 -12.550 9.543 8.111 1.00 0.00 N ATOM 192 CA SER A 16 -12.757 9.533 6.637 1.00 0.00 C ATOM 193 C SER A 16 -12.226 10.823 5.989 1.00 0.00 C ATOM 194 O SER A 16 -12.977 11.528 5.307 1.00 0.00 O ATOM 195 CB SER A 16 -14.199 9.254 6.163 1.00 0.00 C ATOM 196 OG SER A 16 -14.709 8.071 6.727 1.00 0.00 O ATOM 0 H SER A 16 -11.572 9.750 8.316 1.00 0.00 H new ATOM 0 HA SER A 16 -12.176 8.675 6.299 1.00 0.00 H new ATOM 0 HB2 SER A 16 -14.840 10.093 6.434 1.00 0.00 H new ATOM 0 HB3 SER A 16 -14.217 9.177 5.076 1.00 0.00 H new ATOM 0 HG SER A 16 -15.047 8.257 7.628 1.00 0.00 H new ATOM 202 N ARG A 17 -10.960 11.195 6.256 1.00 0.00 N ATOM 203 CA ARG A 17 -10.478 12.557 5.906 1.00 0.00 C ATOM 204 C ARG A 17 -9.139 12.603 5.184 1.00 0.00 C ATOM 205 O ARG A 17 -8.164 12.009 5.582 1.00 0.00 O ATOM 206 CB ARG A 17 -10.461 13.518 7.122 1.00 0.00 C ATOM 207 CG ARG A 17 -11.502 13.333 8.251 1.00 0.00 C ATOM 208 CD ARG A 17 -12.977 13.594 7.909 1.00 0.00 C ATOM 209 NE ARG A 17 -13.186 14.899 7.256 1.00 0.00 N ATOM 210 CZ ARG A 17 -13.485 15.135 5.983 1.00 0.00 C ATOM 211 NH1 ARG A 17 -13.613 14.188 5.081 1.00 0.00 N ATOM 212 NH2 ARG A 17 -13.658 16.373 5.581 1.00 0.00 N ATOM 0 H ARG A 17 -10.265 10.595 6.700 1.00 0.00 H new ATOM 0 HA ARG A 17 -11.222 12.906 5.190 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -9.472 13.454 7.576 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.571 14.532 6.739 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -11.419 12.311 8.620 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -11.226 13.993 9.074 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -13.340 12.802 7.254 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -13.571 13.550 8.822 1.00 0.00 H new ATOM 0 HE ARG A 17 -13.089 15.720 7.854 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -13.481 13.211 5.345 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -13.844 14.429 4.117 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -13.563 17.142 6.244 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -13.888 16.565 4.606 1.00 0.00 H new ATOM 226 N CYS A 18 -8.998 13.368 4.093 1.00 0.00 N ATOM 227 CA CYS A 18 -7.658 13.600 3.522 1.00 0.00 C ATOM 228 C CYS A 18 -7.104 14.950 3.958 1.00 0.00 C ATOM 229 O CYS A 18 -7.749 15.984 3.785 1.00 0.00 O ATOM 230 CB CYS A 18 -7.582 13.314 2.022 1.00 0.00 C ATOM 231 SG CYS A 18 -8.005 14.589 0.805 1.00 0.00 S ATOM 0 H CYS A 18 -9.765 13.825 3.599 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.980 12.858 3.943 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.561 12.996 1.809 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.230 12.459 1.827 1.00 0.00 H new ATOM 236 N ILE A 19 -5.920 14.908 4.574 1.00 0.00 N ATOM 237 CA ILE A 19 -5.144 16.103 4.992 1.00 0.00 C ATOM 238 C ILE A 19 -3.636 15.920 4.701 1.00 0.00 C ATOM 239 O ILE A 19 -3.289 14.778 4.447 1.00 0.00 O ATOM 240 CB ILE A 19 -5.364 16.390 6.503 1.00 0.00 C ATOM 241 CG1 ILE A 19 -5.262 15.128 7.397 1.00 0.00 C ATOM 242 CG2 ILE A 19 -6.662 17.183 6.725 1.00 0.00 C ATOM 243 CD1 ILE A 19 -6.559 14.361 7.698 1.00 0.00 C ATOM 0 H ILE A 19 -5.455 14.030 4.806 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.502 16.954 4.412 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.535 17.018 6.830 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.565 14.436 6.923 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -4.819 15.425 8.348 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.795 17.372 7.790 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.604 18.132 6.192 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -7.509 16.608 6.350 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.336 13.504 8.333 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -7.260 15.019 8.211 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.002 14.015 6.764 1.00 0.00 H new ATOM 255 N GLN A 20 -2.855 16.989 4.823 1.00 0.00 N ATOM 256 CA GLN A 20 -1.454 17.027 4.453 1.00 0.00 C ATOM 257 C GLN A 20 -0.495 16.598 5.570 1.00 0.00 C ATOM 258 O GLN A 20 -0.768 16.920 6.730 1.00 0.00 O ATOM 259 CB GLN A 20 -1.090 18.436 3.940 1.00 0.00 C ATOM 260 CG GLN A 20 -1.305 19.573 4.961 1.00 0.00 C ATOM 261 CD GLN A 20 -2.761 20.024 5.045 1.00 0.00 C ATOM 262 OE1 GLN A 20 -3.276 20.724 4.191 1.00 0.00 O ATOM 263 NE2 GLN A 20 -3.487 19.619 6.069 1.00 0.00 N ATOM 0 H GLN A 20 -3.195 17.876 5.194 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.326 16.289 3.661 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.044 18.436 3.632 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.684 18.648 3.051 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -0.975 19.239 5.945 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -0.681 20.424 4.688 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -3.068 19.033 6.791 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -4.467 19.892 6.139 1.00 0.00 H new ATOM 272 N GLU A 21 0.615 15.979 5.147 1.00 0.00 N ATOM 273 CA GLU A 21 1.633 15.265 5.931 1.00 0.00 C ATOM 274 C GLU A 21 2.240 16.062 7.097 1.00 0.00 C ATOM 275 O GLU A 21 2.683 15.436 8.054 1.00 0.00 O ATOM 276 CB GLU A 21 2.716 14.766 4.947 1.00 0.00 C ATOM 277 CG GLU A 21 3.995 14.223 5.605 1.00 0.00 C ATOM 278 CD GLU A 21 4.803 13.330 4.659 1.00 0.00 C ATOM 279 OE1 GLU A 21 4.467 12.122 4.600 1.00 0.00 O ATOM 280 OE2 GLU A 21 5.774 13.833 4.055 1.00 0.00 O ATOM 0 H GLU A 21 0.845 15.964 4.153 1.00 0.00 H new ATOM 0 HA GLU A 21 1.141 14.432 6.434 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.285 13.982 4.324 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.988 15.587 4.283 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.615 15.058 5.931 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.729 13.656 6.497 1.00 0.00 H new ATOM 287 N ARG A 22 2.140 17.406 7.152 1.00 0.00 N ATOM 288 CA ARG A 22 2.395 18.154 8.403 1.00 0.00 C ATOM 289 C ARG A 22 1.688 17.485 9.600 1.00 0.00 C ATOM 290 O ARG A 22 2.191 17.558 10.718 1.00 0.00 O ATOM 291 CB ARG A 22 2.040 19.655 8.254 1.00 0.00 C ATOM 292 CG ARG A 22 1.695 20.283 9.621 1.00 0.00 C ATOM 293 CD ARG A 22 1.241 21.740 9.607 1.00 0.00 C ATOM 294 NE ARG A 22 0.230 22.075 10.658 1.00 0.00 N ATOM 295 CZ ARG A 22 -0.043 21.487 11.833 1.00 0.00 C ATOM 296 NH1 ARG A 22 0.746 20.625 12.406 1.00 0.00 N ATOM 297 NH2 ARG A 22 -1.159 21.737 12.473 1.00 0.00 N ATOM 0 H ARG A 22 1.888 17.991 6.356 1.00 0.00 H new ATOM 0 HA ARG A 22 3.465 18.117 8.609 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.879 20.188 7.807 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.194 19.766 7.575 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.909 19.685 10.082 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.572 20.205 10.263 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.112 22.382 9.738 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.821 21.969 8.628 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.349 22.887 10.446 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.626 20.364 11.960 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.485 20.211 13.301 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.838 22.388 12.079 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.349 21.280 13.365 1.00 0.00 H new ATOM 311 N TRP A 23 0.515 16.892 9.355 1.00 0.00 N ATOM 312 CA TRP A 23 -0.416 16.436 10.378 1.00 0.00 C ATOM 313 C TRP A 23 -0.031 14.999 10.840 1.00 0.00 C ATOM 314 O TRP A 23 -0.469 14.444 11.852 1.00 0.00 O ATOM 315 CB TRP A 23 -1.848 16.654 9.805 1.00 0.00 C ATOM 316 CG TRP A 23 -2.285 18.075 9.435 1.00 0.00 C ATOM 317 CD1 TRP A 23 -1.521 19.039 8.869 1.00 0.00 C ATOM 318 CD2 TRP A 23 -3.608 18.710 9.532 1.00 0.00 C ATOM 319 NE1 TRP A 23 -2.200 20.233 8.775 1.00 0.00 N ATOM 320 CE2 TRP A 23 -3.499 20.090 9.182 1.00 0.00 C ATOM 321 CE3 TRP A 23 -4.910 18.263 9.819 1.00 0.00 C ATOM 322 CZ2 TRP A 23 -4.583 20.983 9.207 1.00 0.00 C ATOM 323 CZ3 TRP A 23 -6.013 19.138 9.863 1.00 0.00 C ATOM 324 CH2 TRP A 23 -5.850 20.503 9.572 1.00 0.00 C ATOM 0 H TRP A 23 0.182 16.713 8.408 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.376 17.001 11.309 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.944 16.036 8.912 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.559 16.270 10.537 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.505 18.890 8.533 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.790 21.107 8.446 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.070 17.213 10.012 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.443 22.023 8.949 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.990 18.757 10.122 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -6.692 21.177 9.629 1.00 0.00 H new ATOM 335 N LYS A 24 0.929 14.355 10.140 1.00 0.00 N ATOM 336 CA LYS A 24 1.554 13.104 10.572 1.00 0.00 C ATOM 337 C LYS A 24 2.564 13.367 11.684 1.00 0.00 C ATOM 338 O LYS A 24 3.641 13.893 11.414 1.00 0.00 O ATOM 339 CB LYS A 24 2.250 12.444 9.370 1.00 0.00 C ATOM 340 CG LYS A 24 1.255 12.028 8.284 1.00 0.00 C ATOM 341 CD LYS A 24 1.880 11.376 7.030 1.00 0.00 C ATOM 342 CE LYS A 24 3.131 10.526 7.273 1.00 0.00 C ATOM 343 NZ LYS A 24 3.673 10.023 5.991 1.00 0.00 N ATOM 0 H LYS A 24 1.289 14.700 9.251 1.00 0.00 H new ATOM 0 HA LYS A 24 0.785 12.436 10.960 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.978 13.137 8.948 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.803 11.568 9.708 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.540 11.329 8.718 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.692 12.908 7.973 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.125 10.750 6.555 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.132 12.165 6.321 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.887 11.120 7.786 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.887 9.688 7.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 4.312 9.224 6.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.890 9.708 5.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.198 10.784 5.514 1.00 0.00 H new ATOM 357 N CYS A 25 2.224 12.970 12.915 1.00 0.00 N ATOM 358 CA CYS A 25 2.967 13.326 14.129 1.00 0.00 C ATOM 359 C CYS A 25 3.455 14.771 14.188 1.00 0.00 C ATOM 360 O CYS A 25 4.627 15.056 14.448 1.00 0.00 O ATOM 361 CB CYS A 25 4.060 12.328 14.503 1.00 0.00 C ATOM 362 SG CYS A 25 5.292 11.895 13.252 1.00 0.00 S ATOM 0 H CYS A 25 1.411 12.382 13.099 1.00 0.00 H new ATOM 0 HA CYS A 25 2.208 13.254 14.908 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.591 12.725 15.368 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.573 11.407 14.823 1.00 0.00 H new ATOM 367 N ASP A 26 2.502 15.685 14.108 1.00 0.00 N ATOM 368 CA ASP A 26 2.582 16.924 14.879 1.00 0.00 C ATOM 369 C ASP A 26 2.149 16.746 16.344 1.00 0.00 C ATOM 370 O ASP A 26 2.625 17.491 17.201 1.00 0.00 O ATOM 371 CB ASP A 26 1.709 18.011 14.229 1.00 0.00 C ATOM 372 CG ASP A 26 0.305 17.551 13.825 1.00 0.00 C ATOM 373 OD1 ASP A 26 -0.039 16.403 14.184 1.00 0.00 O ATOM 374 OD2 ASP A 26 -0.346 18.368 13.137 1.00 0.00 O ATOM 0 H ASP A 26 1.670 15.598 13.524 1.00 0.00 H new ATOM 0 HA ASP A 26 3.630 17.222 14.876 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.617 18.846 14.923 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.221 18.388 13.344 1.00 0.00 H new ATOM 379 N GLY A 27 1.279 15.775 16.648 1.00 0.00 N ATOM 380 CA GLY A 27 0.567 15.702 17.920 1.00 0.00 C ATOM 381 C GLY A 27 -0.794 16.405 17.901 1.00 0.00 C ATOM 382 O GLY A 27 -1.429 16.468 18.954 1.00 0.00 O ATOM 0 H GLY A 27 1.051 15.013 16.009 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.422 14.655 18.186 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.186 16.147 18.699 1.00 0.00 H new ATOM 386 N ASP A 28 -1.254 16.930 16.755 1.00 0.00 N ATOM 387 CA ASP A 28 -2.633 17.397 16.615 1.00 0.00 C ATOM 388 C ASP A 28 -3.528 16.178 16.393 1.00 0.00 C ATOM 389 O ASP A 28 -3.389 15.381 15.464 1.00 0.00 O ATOM 390 CB ASP A 28 -2.806 18.444 15.488 1.00 0.00 C ATOM 391 CG ASP A 28 -2.157 19.815 15.753 1.00 0.00 C ATOM 392 OD1 ASP A 28 -2.144 20.228 16.935 1.00 0.00 O ATOM 393 OD2 ASP A 28 -1.762 20.498 14.771 1.00 0.00 O ATOM 0 H ASP A 28 -0.687 17.040 15.914 1.00 0.00 H new ATOM 0 HA ASP A 28 -2.922 17.915 17.530 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -2.388 18.035 14.568 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -3.872 18.593 15.315 1.00 0.00 H new ATOM 398 N ASN A 29 -4.544 16.000 17.255 1.00 0.00 N ATOM 399 CA ASN A 29 -5.474 14.869 17.132 1.00 0.00 C ATOM 400 C ASN A 29 -6.107 14.729 15.752 1.00 0.00 C ATOM 401 O ASN A 29 -6.620 13.649 15.471 1.00 0.00 O ATOM 402 CB ASN A 29 -6.671 15.052 18.058 1.00 0.00 C ATOM 403 CG ASN A 29 -6.294 15.230 19.515 1.00 0.00 C ATOM 404 OD1 ASN A 29 -6.115 16.336 19.997 1.00 0.00 O ATOM 405 ND2 ASN A 29 -6.162 14.140 20.241 1.00 0.00 N ATOM 0 H ASN A 29 -4.740 16.622 18.039 1.00 0.00 H new ATOM 0 HA ASN A 29 -4.857 14.001 17.365 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.242 15.921 17.731 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.327 14.186 17.965 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -5.906 14.211 21.226 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.316 13.224 19.819 1.00 0.00 H new ATOM 412 N ASP A 30 -6.157 15.876 15.048 1.00 0.00 N ATOM 413 CA ASP A 30 -6.540 16.351 13.721 1.00 0.00 C ATOM 414 C ASP A 30 -7.626 15.531 13.043 1.00 0.00 C ATOM 415 O ASP A 30 -8.654 16.046 12.599 1.00 0.00 O ATOM 416 CB ASP A 30 -5.251 16.586 12.898 1.00 0.00 C ATOM 417 CG ASP A 30 -4.822 15.460 11.944 1.00 0.00 C ATOM 418 OD1 ASP A 30 -5.626 15.215 11.009 1.00 0.00 O ATOM 419 OD2 ASP A 30 -3.710 14.893 12.052 1.00 0.00 O ATOM 0 H ASP A 30 -5.838 16.701 15.556 1.00 0.00 H new ATOM 0 HA ASP A 30 -7.052 17.309 13.814 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.383 17.495 12.312 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.433 16.772 13.594 1.00 0.00 H new ATOM 424 N CYS A 31 -7.404 14.231 13.073 1.00 0.00 N ATOM 425 CA CYS A 31 -8.316 13.187 12.734 1.00 0.00 C ATOM 426 C CYS A 31 -9.479 12.969 13.711 1.00 0.00 C ATOM 427 O CYS A 31 -10.493 12.389 13.325 1.00 0.00 O ATOM 428 CB CYS A 31 -7.457 11.935 12.532 1.00 0.00 C ATOM 429 SG CYS A 31 -8.336 10.445 12.052 1.00 0.00 S ATOM 0 H CYS A 31 -6.499 13.860 13.362 1.00 0.00 H new ATOM 0 HA CYS A 31 -8.855 13.465 11.828 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.708 12.152 11.771 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.920 11.733 13.459 1.00 0.00 H new ATOM 434 N LEU A 32 -9.366 13.417 14.966 1.00 0.00 N ATOM 435 CA LEU A 32 -10.338 13.238 16.063 1.00 0.00 C ATOM 436 C LEU A 32 -10.419 11.785 16.573 1.00 0.00 C ATOM 437 O LEU A 32 -10.650 11.555 17.757 1.00 0.00 O ATOM 438 CB LEU A 32 -11.701 13.878 15.673 1.00 0.00 C ATOM 439 CG LEU A 32 -12.876 12.926 15.333 1.00 0.00 C ATOM 440 CD1 LEU A 32 -13.722 12.590 16.566 1.00 0.00 C ATOM 441 CD2 LEU A 32 -13.806 13.572 14.300 1.00 0.00 C ATOM 0 H LEU A 32 -8.547 13.946 15.266 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.981 13.779 16.939 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -12.017 14.520 16.495 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -11.533 14.524 14.811 1.00 0.00 H new ATOM 0 HG LEU A 32 -12.428 12.013 14.942 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -14.533 11.921 16.279 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -13.097 12.103 17.314 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -14.139 13.507 16.982 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -14.626 12.891 14.072 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -14.208 14.501 14.703 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -13.246 13.784 13.389 1.00 0.00 H new ATOM 453 N ASP A 33 -10.164 10.817 15.690 1.00 0.00 N ATOM 454 CA ASP A 33 -9.989 9.388 15.944 1.00 0.00 C ATOM 455 C ASP A 33 -8.579 9.081 16.481 1.00 0.00 C ATOM 456 O ASP A 33 -8.366 7.999 17.020 1.00 0.00 O ATOM 457 CB ASP A 33 -10.336 8.647 14.627 1.00 0.00 C ATOM 458 CG ASP A 33 -9.423 7.482 14.218 1.00 0.00 C ATOM 459 OD1 ASP A 33 -8.332 7.763 13.661 1.00 0.00 O ATOM 460 OD2 ASP A 33 -9.877 6.327 14.357 1.00 0.00 O ATOM 0 H ASP A 33 -10.067 11.032 14.698 1.00 0.00 H new ATOM 0 HA ASP A 33 -10.657 9.038 16.731 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -11.354 8.266 14.712 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.336 9.377 13.818 1.00 0.00 H new ATOM 465 N ASN A 34 -7.653 10.049 16.371 1.00 0.00 N ATOM 466 CA ASN A 34 -6.203 9.878 16.407 1.00 0.00 C ATOM 467 C ASN A 34 -5.763 8.746 15.465 1.00 0.00 C ATOM 468 O ASN A 34 -5.626 7.599 15.889 1.00 0.00 O ATOM 469 CB ASN A 34 -5.699 9.622 17.851 1.00 0.00 C ATOM 470 CG ASN A 34 -5.455 10.837 18.731 1.00 0.00 C ATOM 471 OD1 ASN A 34 -6.258 11.751 18.856 1.00 0.00 O ATOM 472 ND2 ASN A 34 -4.328 10.857 19.422 1.00 0.00 N ATOM 0 H ASN A 34 -7.919 11.026 16.248 1.00 0.00 H new ATOM 0 HA ASN A 34 -5.751 10.807 16.059 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -6.425 8.983 18.353 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -4.768 9.059 17.788 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -4.132 11.632 20.055 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -3.655 10.097 19.322 1.00 0.00 H new ATOM 479 N SER A 35 -5.495 9.067 14.195 1.00 0.00 N ATOM 480 CA SER A 35 -4.949 8.097 13.253 1.00 0.00 C ATOM 481 C SER A 35 -3.444 8.298 13.163 1.00 0.00 C ATOM 482 O SER A 35 -2.675 7.544 13.731 1.00 0.00 O ATOM 483 CB SER A 35 -5.634 8.227 11.887 1.00 0.00 C ATOM 484 OG SER A 35 -6.862 7.525 11.794 1.00 0.00 O ATOM 0 H SER A 35 -5.649 9.994 13.800 1.00 0.00 H new ATOM 0 HA SER A 35 -5.143 7.083 13.602 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.813 9.282 11.679 1.00 0.00 H new ATOM 0 HB3 SER A 35 -4.957 7.860 11.115 1.00 0.00 H new ATOM 0 HG SER A 35 -7.529 7.955 12.369 1.00 0.00 H new ATOM 490 N ASP A 36 -3.052 9.428 12.593 1.00 0.00 N ATOM 491 CA ASP A 36 -1.810 10.148 12.806 1.00 0.00 C ATOM 492 C ASP A 36 -1.225 9.882 14.197 1.00 0.00 C ATOM 493 O ASP A 36 -0.203 9.225 14.483 1.00 0.00 O ATOM 494 CB ASP A 36 -2.107 11.666 12.555 1.00 0.00 C ATOM 495 CG ASP A 36 -3.480 12.255 13.056 1.00 0.00 C ATOM 496 OD1 ASP A 36 -4.479 11.488 13.127 1.00 0.00 O ATOM 497 OD2 ASP A 36 -3.587 13.440 13.424 1.00 0.00 O ATOM 0 H ASP A 36 -3.646 9.902 11.913 1.00 0.00 H new ATOM 0 HA ASP A 36 -1.044 9.803 12.112 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -1.309 12.242 13.023 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -2.042 11.844 11.482 1.00 0.00 H new ATOM 502 N GLU A 37 -1.985 10.375 15.166 1.00 0.00 N ATOM 503 CA GLU A 37 -1.577 10.405 16.548 1.00 0.00 C ATOM 504 C GLU A 37 -2.016 9.160 17.318 1.00 0.00 C ATOM 505 O GLU A 37 -2.115 9.196 18.547 1.00 0.00 O ATOM 506 CB GLU A 37 -1.953 11.738 17.187 1.00 0.00 C ATOM 507 CG GLU A 37 -1.785 12.932 16.259 1.00 0.00 C ATOM 508 CD GLU A 37 -0.345 13.257 15.817 1.00 0.00 C ATOM 509 OE1 GLU A 37 0.601 12.710 16.451 1.00 0.00 O ATOM 510 OE2 GLU A 37 -0.158 14.090 14.892 1.00 0.00 O ATOM 0 H GLU A 37 -2.912 10.768 15.003 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.489 10.354 16.596 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.990 11.691 17.520 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.340 11.891 18.075 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -2.386 12.758 15.366 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.197 13.811 16.755 1.00 0.00 H new ATOM 517 N ALA A 38 -2.206 8.033 16.614 1.00 0.00 N ATOM 518 CA ALA A 38 -1.965 6.708 17.158 1.00 0.00 C ATOM 519 C ALA A 38 -0.767 6.077 16.418 1.00 0.00 C ATOM 520 O ALA A 38 -0.789 6.188 15.191 1.00 0.00 O ATOM 521 CB ALA A 38 -3.219 5.891 16.855 1.00 0.00 C ATOM 0 H ALA A 38 -2.533 8.027 15.648 1.00 0.00 H new ATOM 0 HA ALA A 38 -1.751 6.740 18.226 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -3.097 4.879 17.242 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -4.082 6.359 17.329 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.375 5.850 15.777 1.00 0.00 H new ATOM 527 N PRO A 39 0.151 5.356 17.098 1.00 0.00 N ATOM 528 CA PRO A 39 1.386 4.788 16.537 1.00 0.00 C ATOM 529 C PRO A 39 1.159 3.633 15.537 1.00 0.00 C ATOM 530 O PRO A 39 2.058 2.839 15.277 1.00 0.00 O ATOM 531 CB PRO A 39 2.220 4.374 17.759 1.00 0.00 C ATOM 532 CG PRO A 39 1.161 4.022 18.798 1.00 0.00 C ATOM 533 CD PRO A 39 0.079 5.062 18.524 1.00 0.00 C ATOM 0 HA PRO A 39 1.903 5.523 15.920 1.00 0.00 H new ATOM 0 HB2 PRO A 39 2.865 3.524 17.537 1.00 0.00 H new ATOM 0 HB3 PRO A 39 2.865 5.184 18.100 1.00 0.00 H new ATOM 0 HG2 PRO A 39 0.789 3.005 18.671 1.00 0.00 H new ATOM 0 HG3 PRO A 39 1.548 4.096 19.814 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -0.906 4.680 18.794 1.00 0.00 H new ATOM 0 HD3 PRO A 39 0.245 5.962 19.116 1.00 0.00 H new ATOM 541 N ALA A 40 -0.038 3.560 14.949 1.00 0.00 N ATOM 542 CA ALA A 40 -0.275 2.938 13.653 1.00 0.00 C ATOM 543 C ALA A 40 0.274 3.830 12.525 1.00 0.00 C ATOM 544 O ALA A 40 0.556 3.335 11.437 1.00 0.00 O ATOM 545 CB ALA A 40 -1.785 2.723 13.490 1.00 0.00 C ATOM 0 H ALA A 40 -0.884 3.941 15.373 1.00 0.00 H new ATOM 0 HA ALA A 40 0.240 1.979 13.597 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -1.984 2.258 12.525 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.148 2.075 14.287 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.297 3.684 13.542 1.00 0.00 H new ATOM 551 N LEU A 41 0.462 5.130 12.811 1.00 0.00 N ATOM 552 CA LEU A 41 1.006 6.120 11.897 1.00 0.00 C ATOM 553 C LEU A 41 2.247 6.730 12.520 1.00 0.00 C ATOM 554 O LEU A 41 3.339 6.296 12.155 1.00 0.00 O ATOM 555 CB LEU A 41 -0.059 7.153 11.511 1.00 0.00 C ATOM 556 CG LEU A 41 0.363 7.952 10.263 1.00 0.00 C ATOM 557 CD1 LEU A 41 -0.844 8.473 9.489 1.00 0.00 C ATOM 558 CD2 LEU A 41 1.309 9.114 10.563 1.00 0.00 C ATOM 0 H LEU A 41 0.227 5.523 13.722 1.00 0.00 H new ATOM 0 HA LEU A 41 1.304 5.650 10.960 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.006 6.648 11.319 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.225 7.836 12.344 1.00 0.00 H new ATOM 0 HG LEU A 41 0.911 7.236 9.650 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.504 9.031 8.617 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.459 7.633 9.166 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -1.433 9.128 10.131 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.560 9.627 9.635 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.823 9.813 11.244 1.00 0.00 H new ATOM 0 HD23 LEU A 41 2.220 8.732 11.024 1.00 0.00 H new ATOM 570 N CYS A 42 2.117 7.709 13.436 1.00 0.00 N ATOM 571 CA CYS A 42 3.346 8.217 14.070 1.00 0.00 C ATOM 572 C CYS A 42 3.246 8.669 15.540 1.00 0.00 C ATOM 573 O CYS A 42 4.141 8.302 16.297 1.00 0.00 O ATOM 574 CB CYS A 42 3.946 9.297 13.167 1.00 0.00 C ATOM 575 SG CYS A 42 5.545 9.946 13.705 1.00 0.00 S ATOM 0 H CYS A 42 1.242 8.138 13.737 1.00 0.00 H new ATOM 0 HA CYS A 42 4.012 7.358 14.157 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.057 8.888 12.163 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.240 10.125 13.098 1.00 0.00 H new ATOM 580 N HIS A 43 2.204 9.401 15.974 1.00 0.00 N ATOM 581 CA HIS A 43 2.005 9.824 17.376 1.00 0.00 C ATOM 582 C HIS A 43 3.196 10.593 17.992 1.00 0.00 C ATOM 583 O HIS A 43 4.092 10.021 18.614 1.00 0.00 O ATOM 584 CB HIS A 43 1.501 8.583 18.154 1.00 0.00 C ATOM 585 CG HIS A 43 1.586 8.574 19.660 1.00 0.00 C ATOM 586 ND1 HIS A 43 2.740 8.338 20.363 1.00 0.00 N ATOM 587 CD2 HIS A 43 0.544 8.526 20.550 1.00 0.00 C ATOM 588 CE1 HIS A 43 2.411 8.133 21.648 1.00 0.00 C ATOM 589 NE2 HIS A 43 1.083 8.267 21.817 1.00 0.00 N ATOM 0 H HIS A 43 1.463 9.722 15.351 1.00 0.00 H new ATOM 0 HA HIS A 43 1.242 10.600 17.439 1.00 0.00 H new ATOM 0 HB2 HIS A 43 0.457 8.428 17.883 1.00 0.00 H new ATOM 0 HB3 HIS A 43 2.056 7.719 17.789 1.00 0.00 H new ATOM 0 HD1 HIS A 43 3.684 8.321 19.977 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -0.502 8.663 20.317 1.00 0.00 H new ATOM 0 HE1 HIS A 43 3.112 7.895 22.434 1.00 0.00 H new