USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 241 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 6 GLN : amide:sc= 0.115 X(o=0.11,f=-0.068) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-0.86) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 51 N LEU A 4 10.069 -4.359 -7.611 1.00 0.00 N ATOM 52 CA LEU A 4 9.272 -3.147 -7.306 1.00 0.00 C ATOM 53 C LEU A 4 9.336 -2.784 -5.788 1.00 0.00 C ATOM 54 O LEU A 4 9.118 -3.681 -4.964 1.00 0.00 O ATOM 55 CB LEU A 4 7.802 -3.404 -7.731 1.00 0.00 C ATOM 56 CG LEU A 4 7.527 -3.589 -9.252 1.00 0.00 C ATOM 57 CD1 LEU A 4 6.040 -3.910 -9.458 1.00 0.00 C ATOM 58 CD2 LEU A 4 7.926 -2.373 -10.112 1.00 0.00 C ATOM 0 HA LEU A 4 9.686 -2.304 -7.859 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.451 -4.296 -7.213 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.196 -2.570 -7.376 1.00 0.00 H new ATOM 0 HG LEU A 4 8.156 -4.413 -9.588 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.840 -4.041 -10.521 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.789 -4.827 -8.926 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.434 -3.090 -9.073 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.704 -2.579 -11.159 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.364 -1.497 -9.787 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.993 -2.182 -9.999 1.00 0.00 H new ATOM 70 N PRO A 5 9.528 -1.494 -5.367 1.00 0.00 N ATOM 71 CA PRO A 5 9.294 -1.038 -3.964 1.00 0.00 C ATOM 72 C PRO A 5 7.875 -1.323 -3.377 1.00 0.00 C ATOM 73 O PRO A 5 6.995 -1.824 -4.077 1.00 0.00 O ATOM 74 CB PRO A 5 9.565 0.480 -4.070 1.00 0.00 C ATOM 75 CG PRO A 5 10.504 0.654 -5.258 1.00 0.00 C ATOM 76 CD PRO A 5 10.032 -0.413 -6.240 1.00 0.00 C ATOM 0 HA PRO A 5 9.930 -1.583 -3.267 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.638 1.033 -4.221 1.00 0.00 H new ATOM 0 HB3 PRO A 5 10.018 0.861 -3.155 1.00 0.00 H new ATOM 0 HG2 PRO A 5 10.431 1.654 -5.685 1.00 0.00 H new ATOM 0 HG3 PRO A 5 11.545 0.505 -4.972 1.00 0.00 H new ATOM 0 HD2 PRO A 5 9.251 -0.033 -6.899 1.00 0.00 H new ATOM 0 HD3 PRO A 5 10.846 -0.759 -6.877 1.00 0.00 H new ATOM 84 N GLN A 6 7.656 -0.985 -2.096 1.00 0.00 N ATOM 85 CA GLN A 6 6.312 -1.009 -1.465 1.00 0.00 C ATOM 86 C GLN A 6 5.646 0.390 -1.601 1.00 0.00 C ATOM 87 O GLN A 6 6.281 1.439 -1.440 1.00 0.00 O ATOM 88 CB GLN A 6 6.460 -1.465 0.010 1.00 0.00 C ATOM 89 CG GLN A 6 5.157 -1.845 0.753 1.00 0.00 C ATOM 90 CD GLN A 6 4.456 -3.125 0.254 1.00 0.00 C ATOM 91 OE1 GLN A 6 5.082 -4.130 -0.083 1.00 0.00 O ATOM 92 NE2 GLN A 6 3.136 -3.130 0.225 1.00 0.00 N ATOM 0 H GLN A 6 8.399 -0.687 -1.464 1.00 0.00 H new ATOM 0 HA GLN A 6 5.657 -1.721 -1.967 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.129 -2.325 0.035 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.948 -0.665 0.566 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.386 -1.966 1.812 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.457 -1.013 0.671 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.617 -2.298 0.504 1.00 0.00 H new ATOM 0 HE22 GLN A 6 2.636 -3.966 -0.076 1.00 0.00 H new ATOM 101 N CYS A 7 4.336 0.366 -1.893 1.00 0.00 N ATOM 102 CA CYS A 7 3.520 1.593 -2.101 1.00 0.00 C ATOM 103 C CYS A 7 3.311 2.403 -0.785 1.00 0.00 C ATOM 104 O CYS A 7 3.208 1.836 0.309 1.00 0.00 O ATOM 105 CB CYS A 7 2.144 1.215 -2.698 1.00 0.00 C ATOM 106 SG CYS A 7 2.235 0.580 -4.385 1.00 0.00 S ATOM 0 H CYS A 7 3.805 -0.499 -1.993 1.00 0.00 H new ATOM 0 HA CYS A 7 4.071 2.230 -2.794 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.675 0.464 -2.061 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.498 2.093 -2.684 1.00 0.00 H new ATOM 111 N GLN A 8 3.235 3.737 -0.930 1.00 0.00 N ATOM 112 CA GLN A 8 3.080 4.685 0.210 1.00 0.00 C ATOM 113 C GLN A 8 1.665 5.339 0.220 1.00 0.00 C ATOM 114 O GLN A 8 0.954 5.186 1.218 1.00 0.00 O ATOM 115 CB GLN A 8 4.218 5.746 0.197 1.00 0.00 C ATOM 116 CG GLN A 8 5.633 5.181 0.475 1.00 0.00 C ATOM 117 CD GLN A 8 6.724 6.263 0.481 1.00 0.00 C ATOM 118 OE1 GLN A 8 6.952 6.937 1.484 1.00 0.00 O ATOM 119 NE2 GLN A 8 7.426 6.452 -0.625 1.00 0.00 N ATOM 0 H GLN A 8 3.278 4.199 -1.838 1.00 0.00 H new ATOM 0 HA GLN A 8 3.168 4.121 1.139 1.00 0.00 H new ATOM 0 HB2 GLN A 8 4.224 6.241 -0.774 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.993 6.509 0.942 1.00 0.00 H new ATOM 0 HG2 GLN A 8 5.631 4.670 1.438 1.00 0.00 H new ATOM 0 HG3 GLN A 8 5.875 4.434 -0.281 1.00 0.00 H new ATOM 0 HE21 GLN A 8 7.233 5.890 -1.454 1.00 0.00 H new ATOM 0 HE22 GLN A 8 8.160 7.160 -0.648 1.00 0.00 H new ATOM 128 N GLY A 9 1.253 6.059 -0.846 1.00 0.00 N ATOM 129 CA GLY A 9 -0.076 6.707 -0.895 1.00 0.00 C ATOM 130 C GLY A 9 -0.363 7.313 -2.275 1.00 0.00 C ATOM 131 O GLY A 9 -0.159 8.516 -2.459 1.00 0.00 O ATOM 0 H GLY A 9 1.819 6.206 -1.681 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.846 5.975 -0.652 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.128 7.488 -0.137 1.00 0.00 H new ATOM 135 N ASP A 10 -0.827 6.480 -3.237 1.00 0.00 N ATOM 136 CA ASP A 10 -1.089 6.875 -4.656 1.00 0.00 C ATOM 137 C ASP A 10 0.207 7.419 -5.336 1.00 0.00 C ATOM 138 O ASP A 10 0.494 8.620 -5.308 1.00 0.00 O ATOM 139 CB ASP A 10 -2.311 7.823 -4.811 1.00 0.00 C ATOM 140 CG ASP A 10 -3.660 7.236 -4.359 1.00 0.00 C ATOM 141 OD1 ASP A 10 -3.996 7.347 -3.159 1.00 0.00 O ATOM 142 OD2 ASP A 10 -4.382 6.656 -5.199 1.00 0.00 O ATOM 0 H ASP A 10 -1.035 5.498 -3.054 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.374 5.971 -5.194 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.120 8.732 -4.241 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.393 8.115 -5.858 1.00 0.00 H new ATOM 147 N ASP A 11 1.027 6.492 -5.855 1.00 0.00 N ATOM 148 CA ASP A 11 2.496 6.699 -5.972 1.00 0.00 C ATOM 149 C ASP A 11 2.939 7.456 -7.258 1.00 0.00 C ATOM 150 O ASP A 11 2.188 7.610 -8.225 1.00 0.00 O ATOM 151 CB ASP A 11 3.162 5.293 -5.869 1.00 0.00 C ATOM 152 CG ASP A 11 3.206 4.731 -4.439 1.00 0.00 C ATOM 153 OD1 ASP A 11 2.152 4.283 -3.936 1.00 0.00 O ATOM 154 OD2 ASP A 11 4.290 4.743 -3.815 1.00 0.00 O ATOM 0 H ASP A 11 0.706 5.588 -6.203 1.00 0.00 H new ATOM 0 HA ASP A 11 2.822 7.355 -5.165 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.618 4.596 -6.507 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.179 5.354 -6.257 1.00 0.00 H new ATOM 159 N GLN A 12 4.204 7.919 -7.231 1.00 0.00 N ATOM 160 CA GLN A 12 4.894 8.510 -8.414 1.00 0.00 C ATOM 161 C GLN A 12 5.468 7.443 -9.403 1.00 0.00 C ATOM 162 O GLN A 12 5.344 7.650 -10.613 1.00 0.00 O ATOM 163 CB GLN A 12 6.015 9.483 -7.951 1.00 0.00 C ATOM 164 CG GLN A 12 5.506 10.767 -7.252 1.00 0.00 C ATOM 165 CD GLN A 12 6.642 11.700 -6.803 1.00 0.00 C ATOM 166 OE1 GLN A 12 7.273 11.490 -5.768 1.00 0.00 O ATOM 167 NE2 GLN A 12 6.926 12.751 -7.556 1.00 0.00 N ATOM 0 H GLN A 12 4.784 7.898 -6.392 1.00 0.00 H new ATOM 0 HA GLN A 12 4.135 9.060 -8.971 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.679 8.953 -7.269 1.00 0.00 H new ATOM 0 HB3 GLN A 12 6.611 9.769 -8.818 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.848 11.307 -7.932 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.908 10.488 -6.384 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.400 12.921 -8.413 1.00 0.00 H new ATOM 0 HE22 GLN A 12 7.671 13.391 -7.279 1.00 0.00 H new ATOM 176 N GLU A 13 6.074 6.331 -8.919 1.00 0.00 N ATOM 177 CA GLU A 13 6.513 5.190 -9.779 1.00 0.00 C ATOM 178 C GLU A 13 5.837 3.850 -9.319 1.00 0.00 C ATOM 179 O GLU A 13 5.127 3.781 -8.307 1.00 0.00 O ATOM 180 CB GLU A 13 8.069 5.097 -9.771 1.00 0.00 C ATOM 181 CG GLU A 13 8.808 6.288 -10.425 1.00 0.00 C ATOM 182 CD GLU A 13 10.327 6.107 -10.427 1.00 0.00 C ATOM 183 OE1 GLU A 13 10.865 5.512 -11.387 1.00 0.00 O ATOM 184 OE2 GLU A 13 10.991 6.559 -9.467 1.00 0.00 O ATOM 0 H GLU A 13 6.274 6.194 -7.928 1.00 0.00 H new ATOM 0 HA GLU A 13 6.191 5.366 -10.805 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.405 5.006 -8.738 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.364 4.182 -10.285 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.459 6.409 -11.450 1.00 0.00 H new ATOM 0 HG3 GLU A 13 8.556 7.205 -9.892 1.00 0.00 H new ATOM 191 N LYS A 14 6.043 2.776 -10.111 1.00 0.00 N ATOM 192 CA LYS A 14 5.370 1.458 -9.923 1.00 0.00 C ATOM 193 C LYS A 14 5.854 0.728 -8.628 1.00 0.00 C ATOM 194 O LYS A 14 7.043 0.741 -8.292 1.00 0.00 O ATOM 195 CB LYS A 14 5.608 0.616 -11.211 1.00 0.00 C ATOM 196 CG LYS A 14 4.717 -0.642 -11.314 1.00 0.00 C ATOM 197 CD LYS A 14 4.860 -1.421 -12.634 1.00 0.00 C ATOM 198 CE LYS A 14 3.879 -2.606 -12.712 1.00 0.00 C ATOM 199 NZ LYS A 14 4.039 -3.360 -13.967 1.00 0.00 N ATOM 0 H LYS A 14 6.683 2.792 -10.905 1.00 0.00 H new ATOM 0 HA LYS A 14 4.300 1.603 -9.777 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.431 1.246 -12.082 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.654 0.311 -11.245 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.956 -1.309 -10.486 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.675 -0.344 -11.194 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.684 -0.748 -13.473 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.882 -1.789 -12.729 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.042 -3.271 -11.864 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.856 -2.238 -12.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.363 -4.150 -13.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.859 -2.731 -14.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.008 -3.732 -14.027 1.00 0.00 H new ATOM 213 N CYS A 15 4.896 0.137 -7.888 1.00 0.00 N ATOM 214 CA CYS A 15 5.127 -0.392 -6.518 1.00 0.00 C ATOM 215 C CYS A 15 4.068 -1.482 -6.149 1.00 0.00 C ATOM 216 O CYS A 15 3.031 -1.648 -6.801 1.00 0.00 O ATOM 217 CB CYS A 15 5.105 0.790 -5.511 1.00 0.00 C ATOM 218 SG CYS A 15 3.507 1.624 -5.516 1.00 0.00 S ATOM 0 H CYS A 15 3.939 0.010 -8.217 1.00 0.00 H new ATOM 0 HA CYS A 15 6.103 -0.876 -6.475 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.322 0.421 -4.509 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.890 1.502 -5.765 1.00 0.00 H new ATOM 223 N LEU A 16 4.334 -2.202 -5.046 1.00 0.00 N ATOM 224 CA LEU A 16 3.438 -3.252 -4.492 1.00 0.00 C ATOM 225 C LEU A 16 2.277 -2.612 -3.684 1.00 0.00 C ATOM 226 O LEU A 16 2.504 -1.998 -2.637 1.00 0.00 O ATOM 227 CB LEU A 16 4.250 -4.181 -3.542 1.00 0.00 C ATOM 228 CG LEU A 16 5.294 -5.128 -4.189 1.00 0.00 C ATOM 229 CD1 LEU A 16 6.258 -5.659 -3.110 1.00 0.00 C ATOM 230 CD2 LEU A 16 4.622 -6.297 -4.936 1.00 0.00 C ATOM 0 H LEU A 16 5.187 -2.075 -4.501 1.00 0.00 H new ATOM 0 HA LEU A 16 3.026 -3.824 -5.323 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.769 -3.552 -2.819 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.542 -4.792 -2.983 1.00 0.00 H new ATOM 0 HG LEU A 16 5.857 -4.555 -4.926 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.989 -6.324 -3.570 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.774 -4.822 -2.640 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.694 -6.207 -2.356 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.388 -6.937 -5.375 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.021 -6.878 -4.237 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.982 -5.904 -5.726 1.00 0.00 H new ATOM 242 N CYS A 17 1.035 -2.784 -4.167 1.00 0.00 N ATOM 243 CA CYS A 17 -0.183 -2.284 -3.480 1.00 0.00 C ATOM 244 C CYS A 17 -0.727 -3.400 -2.546 1.00 0.00 C ATOM 245 O CYS A 17 -1.583 -4.200 -2.939 1.00 0.00 O ATOM 246 CB CYS A 17 -1.195 -1.827 -4.553 1.00 0.00 C ATOM 247 SG CYS A 17 -2.317 -0.633 -3.826 1.00 0.00 S ATOM 0 H CYS A 17 0.840 -3.271 -5.042 1.00 0.00 H new ATOM 0 HA CYS A 17 0.028 -1.421 -2.848 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.671 -1.384 -5.400 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.752 -2.683 -4.934 1.00 0.00 H new ATOM 252 N ASN A 18 -0.135 -3.481 -1.332 1.00 0.00 N ATOM 253 CA ASN A 18 -0.193 -4.667 -0.430 1.00 0.00 C ATOM 254 C ASN A 18 0.681 -5.821 -1.025 1.00 0.00 C ATOM 255 O ASN A 18 1.856 -5.955 -0.673 1.00 0.00 O ATOM 256 CB ASN A 18 -1.646 -5.022 0.024 1.00 0.00 C ATOM 257 CG ASN A 18 -1.735 -5.996 1.214 1.00 0.00 C ATOM 258 OD1 ASN A 18 -1.145 -5.782 2.273 1.00 0.00 O ATOM 259 ND2 ASN A 18 -2.488 -7.073 1.076 1.00 0.00 N ATOM 0 H ASN A 18 0.408 -2.712 -0.940 1.00 0.00 H new ATOM 0 HA ASN A 18 0.266 -4.433 0.530 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.164 -4.100 0.289 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.179 -5.455 -0.822 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.583 -7.732 1.849 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.975 -7.246 0.196 1.00 0.00 H new ATOM 266 N LYS A 19 0.100 -6.603 -1.946 1.00 0.00 N ATOM 267 CA LYS A 19 0.798 -7.654 -2.739 1.00 0.00 C ATOM 268 C LYS A 19 0.800 -7.404 -4.287 1.00 0.00 C ATOM 269 O LYS A 19 1.637 -7.996 -4.975 1.00 0.00 O ATOM 270 CB LYS A 19 0.157 -9.043 -2.450 1.00 0.00 C ATOM 271 CG LYS A 19 0.165 -9.486 -0.969 1.00 0.00 C ATOM 272 CD LYS A 19 -0.244 -10.956 -0.763 1.00 0.00 C ATOM 273 CE LYS A 19 -0.244 -11.361 0.722 1.00 0.00 C ATOM 274 NZ LYS A 19 -0.625 -12.773 0.896 1.00 0.00 N ATOM 0 H LYS A 19 -0.891 -6.529 -2.174 1.00 0.00 H new ATOM 0 HA LYS A 19 1.840 -7.621 -2.420 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.875 -9.027 -2.800 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.682 -9.795 -3.039 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.163 -9.334 -0.559 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.513 -8.846 -0.403 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.238 -11.116 -1.181 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.441 -11.602 -1.313 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.747 -11.195 1.145 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.937 -10.725 1.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.615 -13.013 1.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.580 -12.924 0.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.051 -13.380 0.390 1.00 0.00 H new ATOM 288 N ASP A 20 -0.122 -6.588 -4.848 1.00 0.00 N ATOM 289 CA ASP A 20 -0.350 -6.483 -6.315 1.00 0.00 C ATOM 290 C ASP A 20 0.676 -5.524 -6.977 1.00 0.00 C ATOM 291 O ASP A 20 0.818 -4.376 -6.555 1.00 0.00 O ATOM 292 CB ASP A 20 -1.788 -5.956 -6.593 1.00 0.00 C ATOM 293 CG ASP A 20 -2.932 -6.882 -6.153 1.00 0.00 C ATOM 294 OD1 ASP A 20 -3.211 -7.878 -6.858 1.00 0.00 O ATOM 295 OD2 ASP A 20 -3.552 -6.615 -5.100 1.00 0.00 O ATOM 0 H ASP A 20 -0.731 -5.982 -4.299 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.227 -7.478 -6.743 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.907 -4.997 -6.090 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.887 -5.769 -7.662 1.00 0.00 H new ATOM 300 N GLU A 21 1.346 -5.976 -8.053 1.00 0.00 N ATOM 301 CA GLU A 21 2.314 -5.158 -8.824 1.00 0.00 C ATOM 302 C GLU A 21 1.546 -4.107 -9.682 1.00 0.00 C ATOM 303 O GLU A 21 0.930 -4.436 -10.701 1.00 0.00 O ATOM 304 CB GLU A 21 3.141 -6.139 -9.697 1.00 0.00 C ATOM 305 CG GLU A 21 4.060 -7.123 -8.929 1.00 0.00 C ATOM 306 CD GLU A 21 5.054 -7.851 -9.838 1.00 0.00 C ATOM 307 OE1 GLU A 21 4.652 -8.813 -10.529 1.00 0.00 O ATOM 308 OE2 GLU A 21 6.245 -7.468 -9.862 1.00 0.00 O ATOM 0 H GLU A 21 1.234 -6.922 -8.417 1.00 0.00 H new ATOM 0 HA GLU A 21 2.986 -4.599 -8.173 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.451 -6.720 -10.309 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.758 -5.555 -10.380 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.610 -6.575 -8.164 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.443 -7.859 -8.412 1.00 0.00 H new ATOM 315 N CYS A 22 1.523 -2.859 -9.182 1.00 0.00 N ATOM 316 CA CYS A 22 0.455 -1.882 -9.509 1.00 0.00 C ATOM 317 C CYS A 22 1.050 -0.583 -10.126 1.00 0.00 C ATOM 318 O CYS A 22 1.868 0.053 -9.449 1.00 0.00 O ATOM 319 CB CYS A 22 -0.316 -1.548 -8.218 1.00 0.00 C ATOM 320 SG CYS A 22 -1.761 -0.549 -8.609 1.00 0.00 S ATOM 0 H CYS A 22 2.233 -2.496 -8.546 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.216 -2.321 -10.248 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.623 -2.467 -7.719 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.332 -1.011 -7.526 1.00 0.00 H new ATOM 325 N PRO A 23 0.648 -0.112 -11.346 1.00 0.00 N ATOM 326 CA PRO A 23 1.111 1.183 -11.919 1.00 0.00 C ATOM 327 C PRO A 23 0.866 2.463 -11.044 1.00 0.00 C ATOM 328 O PRO A 23 -0.073 2.453 -10.239 1.00 0.00 O ATOM 329 CB PRO A 23 0.351 1.254 -13.258 1.00 0.00 C ATOM 330 CG PRO A 23 0.073 -0.200 -13.633 1.00 0.00 C ATOM 331 CD PRO A 23 -0.188 -0.879 -12.290 1.00 0.00 C ATOM 0 HA PRO A 23 2.198 1.192 -12.002 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.575 1.819 -13.156 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.946 1.752 -14.023 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -0.787 -0.284 -14.298 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.921 -0.649 -14.150 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -1.243 -0.837 -12.017 1.00 0.00 H new ATOM 0 HD3 PRO A 23 0.094 -1.932 -12.311 1.00 0.00 H new ATOM 339 N PRO A 24 1.661 3.570 -11.159 1.00 0.00 N ATOM 340 CA PRO A 24 1.537 4.749 -10.261 1.00 0.00 C ATOM 341 C PRO A 24 0.226 5.566 -10.441 1.00 0.00 C ATOM 342 O PRO A 24 -0.234 5.786 -11.567 1.00 0.00 O ATOM 343 CB PRO A 24 2.797 5.566 -10.588 1.00 0.00 C ATOM 344 CG PRO A 24 3.340 5.070 -11.928 1.00 0.00 C ATOM 345 CD PRO A 24 2.816 3.647 -12.073 1.00 0.00 C ATOM 0 HA PRO A 24 1.469 4.452 -9.214 1.00 0.00 H new ATOM 0 HB2 PRO A 24 2.560 6.629 -10.641 1.00 0.00 H new ATOM 0 HB3 PRO A 24 3.545 5.445 -9.804 1.00 0.00 H new ATOM 0 HG2 PRO A 24 2.998 5.701 -12.749 1.00 0.00 H new ATOM 0 HG3 PRO A 24 4.430 5.091 -11.943 1.00 0.00 H new ATOM 0 HD2 PRO A 24 2.520 3.438 -13.101 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.580 2.916 -11.806 1.00 0.00 H new ATOM 353 N GLY A 25 -0.372 5.972 -9.306 1.00 0.00 N ATOM 354 CA GLY A 25 -1.741 6.547 -9.289 1.00 0.00 C ATOM 355 C GLY A 25 -2.843 5.543 -8.879 1.00 0.00 C ATOM 356 O GLY A 25 -3.598 5.814 -7.943 1.00 0.00 O ATOM 0 H GLY A 25 0.066 5.915 -8.387 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.760 7.392 -8.601 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.971 6.938 -10.280 1.00 0.00 H new ATOM 360 N GLN A 26 -2.923 4.396 -9.583 1.00 0.00 N ATOM 361 CA GLN A 26 -3.915 3.309 -9.323 1.00 0.00 C ATOM 362 C GLN A 26 -3.954 2.702 -7.880 1.00 0.00 C ATOM 363 O GLN A 26 -5.034 2.268 -7.473 1.00 0.00 O ATOM 364 CB GLN A 26 -3.688 2.176 -10.370 1.00 0.00 C ATOM 365 CG GLN A 26 -3.998 2.573 -11.837 1.00 0.00 C ATOM 366 CD GLN A 26 -4.024 1.382 -12.809 1.00 0.00 C ATOM 367 OE1 GLN A 26 -3.025 0.701 -13.022 1.00 0.00 O ATOM 368 NE2 GLN A 26 -5.154 1.102 -13.435 1.00 0.00 N ATOM 0 H GLN A 26 -2.297 4.186 -10.360 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.889 3.789 -9.417 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.651 1.847 -10.309 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.309 1.322 -10.101 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -4.963 3.079 -11.871 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.250 3.290 -12.175 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.986 1.665 -13.261 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -5.194 0.323 -14.092 1.00 0.00 H new ATOM 377 N CYS A 27 -2.841 2.677 -7.107 1.00 0.00 N ATOM 378 CA CYS A 27 -2.813 2.090 -5.741 1.00 0.00 C ATOM 379 C CYS A 27 -3.605 2.936 -4.703 1.00 0.00 C ATOM 380 O CYS A 27 -3.175 4.019 -4.295 1.00 0.00 O ATOM 381 CB CYS A 27 -1.348 1.920 -5.288 1.00 0.00 C ATOM 382 SG CYS A 27 -1.310 1.086 -3.688 1.00 0.00 S ATOM 0 H CYS A 27 -1.944 3.059 -7.407 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.307 1.120 -5.790 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.792 1.341 -6.026 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.863 2.893 -5.215 1.00 0.00 H new ATOM 387 N ARG A 28 -4.763 2.400 -4.285 1.00 0.00 N ATOM 388 CA ARG A 28 -5.677 3.058 -3.315 1.00 0.00 C ATOM 389 C ARG A 28 -5.409 2.542 -1.875 1.00 0.00 C ATOM 390 O ARG A 28 -5.010 1.390 -1.671 1.00 0.00 O ATOM 391 CB ARG A 28 -7.153 2.766 -3.702 1.00 0.00 C ATOM 392 CG ARG A 28 -7.616 3.111 -5.134 1.00 0.00 C ATOM 393 CD ARG A 28 -7.350 4.552 -5.611 1.00 0.00 C ATOM 394 NE ARG A 28 -7.883 4.705 -6.982 1.00 0.00 N ATOM 395 CZ ARG A 28 -7.512 5.657 -7.857 1.00 0.00 C ATOM 396 NH1 ARG A 28 -6.660 6.638 -7.573 1.00 0.00 N ATOM 397 NH2 ARG A 28 -8.030 5.617 -9.071 1.00 0.00 N ATOM 0 H ARG A 28 -5.101 1.493 -4.608 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.496 4.132 -3.344 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.335 1.704 -3.541 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.793 3.308 -3.006 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.126 2.426 -5.826 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.687 2.921 -5.202 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.826 5.266 -4.939 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.281 4.764 -5.596 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.588 4.035 -7.289 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.245 6.700 -6.643 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.422 7.328 -8.285 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -8.690 4.880 -9.320 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.771 6.323 -9.760 1.00 0.00 H new ATOM 411 N PHE A 29 -5.648 3.412 -0.878 1.00 0.00 N ATOM 412 CA PHE A 29 -5.364 3.107 0.551 1.00 0.00 C ATOM 413 C PHE A 29 -6.684 3.309 1.369 1.00 0.00 C ATOM 414 O PHE A 29 -6.922 4.434 1.825 1.00 0.00 O ATOM 415 CB PHE A 29 -4.174 3.982 1.055 1.00 0.00 C ATOM 416 CG PHE A 29 -2.781 3.454 0.656 1.00 0.00 C ATOM 417 CD1 PHE A 29 -2.289 3.624 -0.644 1.00 0.00 C ATOM 418 CD2 PHE A 29 -2.010 2.755 1.592 1.00 0.00 C ATOM 419 CE1 PHE A 29 -1.062 3.079 -1.008 1.00 0.00 C ATOM 420 CE2 PHE A 29 -0.781 2.215 1.227 1.00 0.00 C ATOM 421 CZ PHE A 29 -0.315 2.368 -0.074 1.00 0.00 C ATOM 0 H PHE A 29 -6.040 4.341 -1.029 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.050 2.072 0.684 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -4.291 4.993 0.665 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.225 4.052 2.142 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.865 4.181 -1.368 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -2.371 2.634 2.603 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.690 3.208 -2.014 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.190 1.678 1.953 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.631 1.933 -0.361 1.00 0.00 H new ATOM 431 N PRO A 30 -7.556 2.277 1.599 1.00 0.00 N ATOM 432 CA PRO A 30 -8.805 2.432 2.392 1.00 0.00 C ATOM 433 C PRO A 30 -8.575 2.395 3.937 1.00 0.00 C ATOM 434 O PRO A 30 -7.616 1.800 4.441 1.00 0.00 O ATOM 435 CB PRO A 30 -9.656 1.257 1.876 1.00 0.00 C ATOM 436 CG PRO A 30 -8.650 0.172 1.497 1.00 0.00 C ATOM 437 CD PRO A 30 -7.448 0.947 0.962 1.00 0.00 C ATOM 0 HA PRO A 30 -9.279 3.405 2.260 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.346 0.904 2.642 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.258 1.554 1.017 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.379 -0.438 2.358 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.057 -0.503 0.743 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.510 0.456 1.223 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -7.476 1.023 -0.125 1.00 0.00 H new ATOM 445 N ARG A 31 -9.491 3.051 4.668 1.00 0.00 N ATOM 446 CA ARG A 31 -9.342 3.320 6.124 1.00 0.00 C ATOM 447 C ARG A 31 -9.673 2.086 7.028 1.00 0.00 C ATOM 448 O ARG A 31 -10.258 1.086 6.593 1.00 0.00 O ATOM 449 CB ARG A 31 -10.240 4.545 6.480 1.00 0.00 C ATOM 450 CG ARG A 31 -9.774 5.904 5.893 1.00 0.00 C ATOM 451 CD ARG A 31 -10.681 7.104 6.228 1.00 0.00 C ATOM 452 NE ARG A 31 -10.608 7.500 7.657 1.00 0.00 N ATOM 453 CZ ARG A 31 -11.303 8.517 8.203 1.00 0.00 C ATOM 454 NH1 ARG A 31 -12.146 9.293 7.522 1.00 0.00 N ATOM 455 NH2 ARG A 31 -11.140 8.759 9.490 1.00 0.00 N ATOM 0 H ARG A 31 -10.359 3.414 4.274 1.00 0.00 H new ATOM 0 HA ARG A 31 -8.294 3.537 6.328 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -11.253 4.345 6.130 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.289 4.635 7.565 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.769 6.115 6.258 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.706 5.810 4.809 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.397 7.953 5.606 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -11.712 6.855 5.977 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.989 6.966 8.267 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -12.295 9.132 6.526 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -12.642 10.047 7.997 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -10.503 8.183 10.040 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -11.651 9.522 9.934 1.00 0.00 H new ATOM 469 N GLY A 32 -9.269 2.182 8.310 1.00 0.00 N ATOM 470 CA GLY A 32 -9.655 1.203 9.352 1.00 0.00 C ATOM 471 C GLY A 32 -8.838 -0.098 9.316 1.00 0.00 C ATOM 472 O GLY A 32 -7.605 -0.066 9.364 1.00 0.00 O ATOM 0 H GLY A 32 -8.670 2.933 8.653 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.540 1.666 10.332 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.711 0.961 9.236 1.00 0.00 H new ATOM 476 N ASP A 33 -9.555 -1.228 9.212 1.00 0.00 N ATOM 477 CA ASP A 33 -8.936 -2.545 8.901 1.00 0.00 C ATOM 478 C ASP A 33 -9.335 -2.965 7.450 1.00 0.00 C ATOM 479 O ASP A 33 -10.036 -3.960 7.237 1.00 0.00 O ATOM 480 CB ASP A 33 -9.339 -3.547 10.020 1.00 0.00 C ATOM 481 CG ASP A 33 -8.581 -4.883 9.982 1.00 0.00 C ATOM 482 OD1 ASP A 33 -7.425 -4.936 10.455 1.00 0.00 O ATOM 483 OD2 ASP A 33 -9.140 -5.882 9.476 1.00 0.00 O ATOM 0 H ASP A 33 -10.567 -1.265 9.337 1.00 0.00 H new ATOM 0 HA ASP A 33 -7.846 -2.512 8.901 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -9.172 -3.076 10.989 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.408 -3.748 9.943 1.00 0.00 H new ATOM 488 N ALA A 34 -8.843 -2.196 6.456 1.00 0.00 N ATOM 489 CA ALA A 34 -9.003 -2.511 5.018 1.00 0.00 C ATOM 490 C ALA A 34 -7.625 -2.343 4.327 1.00 0.00 C ATOM 491 O ALA A 34 -6.939 -1.323 4.469 1.00 0.00 O ATOM 492 CB ALA A 34 -10.065 -1.591 4.394 1.00 0.00 C ATOM 0 H ALA A 34 -8.322 -1.336 6.627 1.00 0.00 H new ATOM 0 HA ALA A 34 -9.345 -3.537 4.884 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -10.177 -1.829 3.336 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -11.018 -1.739 4.902 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -9.754 -0.552 4.501 1.00 0.00 H new ATOM 498 N ASP A 35 -7.241 -3.382 3.573 1.00 0.00 N ATOM 499 CA ASP A 35 -5.885 -3.499 2.966 1.00 0.00 C ATOM 500 C ASP A 35 -5.766 -2.732 1.600 1.00 0.00 C ATOM 501 O ASP A 35 -6.754 -2.701 0.855 1.00 0.00 O ATOM 502 CB ASP A 35 -5.516 -4.992 2.746 1.00 0.00 C ATOM 503 CG ASP A 35 -5.262 -5.798 4.030 1.00 0.00 C ATOM 504 OD1 ASP A 35 -4.108 -5.819 4.512 1.00 0.00 O ATOM 505 OD2 ASP A 35 -6.216 -6.410 4.558 1.00 0.00 O ATOM 0 H ASP A 35 -7.852 -4.170 3.360 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.190 -3.040 3.669 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -6.321 -5.471 2.189 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.623 -5.041 2.122 1.00 0.00 H new ATOM 510 N PRO A 36 -4.588 -2.157 1.198 1.00 0.00 N ATOM 511 CA PRO A 36 -4.407 -1.483 -0.119 1.00 0.00 C ATOM 512 C PRO A 36 -4.688 -2.355 -1.378 1.00 0.00 C ATOM 513 O PRO A 36 -4.272 -3.516 -1.449 1.00 0.00 O ATOM 514 CB PRO A 36 -2.940 -1.013 -0.080 1.00 0.00 C ATOM 515 CG PRO A 36 -2.594 -0.899 1.401 1.00 0.00 C ATOM 516 CD PRO A 36 -3.412 -1.995 2.077 1.00 0.00 C ATOM 0 HA PRO A 36 -5.141 -0.685 -0.232 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.285 -1.724 -0.583 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.820 -0.056 -0.587 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -1.527 -1.041 1.570 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -2.851 0.085 1.793 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -2.845 -2.922 2.160 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -3.705 -1.709 3.087 1.00 0.00 H new ATOM 524 N TYR A 37 -5.416 -1.770 -2.344 1.00 0.00 N ATOM 525 CA TYR A 37 -5.880 -2.481 -3.568 1.00 0.00 C ATOM 526 C TYR A 37 -5.503 -1.673 -4.842 1.00 0.00 C ATOM 527 O TYR A 37 -5.575 -0.439 -4.863 1.00 0.00 O ATOM 528 CB TYR A 37 -7.409 -2.782 -3.485 1.00 0.00 C ATOM 529 CG TYR A 37 -8.386 -1.586 -3.466 1.00 0.00 C ATOM 530 CD1 TYR A 37 -8.858 -1.044 -4.667 1.00 0.00 C ATOM 531 CD2 TYR A 37 -8.780 -1.012 -2.253 1.00 0.00 C ATOM 532 CE1 TYR A 37 -9.702 0.061 -4.653 1.00 0.00 C ATOM 533 CE2 TYR A 37 -9.630 0.091 -2.242 1.00 0.00 C ATOM 534 CZ TYR A 37 -10.092 0.627 -3.442 1.00 0.00 C ATOM 535 OH TYR A 37 -10.901 1.734 -3.435 1.00 0.00 O ATOM 0 H TYR A 37 -5.704 -0.792 -2.307 1.00 0.00 H new ATOM 0 HA TYR A 37 -5.371 -3.442 -3.634 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -7.671 -3.413 -4.334 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -7.585 -3.370 -2.584 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -8.566 -1.486 -5.608 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -8.424 -1.426 -1.321 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -10.056 0.481 -5.583 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -9.931 0.531 -1.303 1.00 0.00 H new ATOM 0 HH TYR A 37 -11.080 2.002 -2.510 1.00 0.00 H new ATOM 545 N CYS A 38 -5.163 -2.393 -5.926 1.00 0.00 N ATOM 546 CA CYS A 38 -4.841 -1.773 -7.235 1.00 0.00 C ATOM 547 C CYS A 38 -6.135 -1.558 -8.067 1.00 0.00 C ATOM 548 O CYS A 38 -6.776 -2.522 -8.501 1.00 0.00 O ATOM 549 CB CYS A 38 -3.832 -2.677 -7.969 1.00 0.00 C ATOM 550 SG CYS A 38 -3.131 -1.784 -9.362 1.00 0.00 S ATOM 0 H CYS A 38 -5.102 -3.411 -5.926 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.393 -0.790 -7.088 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.041 -2.986 -7.286 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.326 -3.584 -8.316 1.00 0.00 H new ATOM 555 N GLU A 39 -6.508 -0.282 -8.273 1.00 0.00 N ATOM 556 CA GLU A 39 -7.723 0.102 -9.035 1.00 0.00 C ATOM 557 C GLU A 39 -7.313 0.391 -10.498 1.00 0.00 C ATOM 558 O GLU A 39 -6.963 1.546 -10.832 1.00 0.00 O ATOM 559 CB GLU A 39 -8.406 1.300 -8.323 1.00 0.00 C ATOM 560 CG GLU A 39 -9.773 1.705 -8.918 1.00 0.00 C ATOM 561 CD GLU A 39 -10.480 2.844 -8.175 1.00 0.00 C ATOM 562 OE1 GLU A 39 -10.664 2.753 -6.941 1.00 0.00 O ATOM 563 OE2 GLU A 39 -10.862 3.841 -8.827 1.00 0.00 O ATOM 564 OXT GLU A 39 -7.343 -0.551 -11.321 1.00 0.00 O ATOM 0 H GLU A 39 -5.980 0.516 -7.919 1.00 0.00 H new ATOM 0 HA GLU A 39 -8.460 -0.700 -9.065 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -8.542 1.051 -7.270 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -7.737 2.160 -8.364 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -9.629 2.001 -9.957 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -10.425 0.832 -8.923 1.00 0.00 H new