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= 0.195 X(o=0.19,f=-0.07) 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=-0.063) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 51 N LEU A 4 10.062 -4.209 -7.572 1.00 0.00 N ATOM 52 CA LEU A 4 9.184 -3.044 -7.318 1.00 0.00 C ATOM 53 C LEU A 4 9.248 -2.603 -5.820 1.00 0.00 C ATOM 54 O LEU A 4 9.061 -3.465 -4.951 1.00 0.00 O ATOM 55 CB LEU A 4 7.725 -3.420 -7.695 1.00 0.00 C ATOM 56 CG LEU A 4 7.438 -3.785 -9.180 1.00 0.00 C ATOM 57 CD1 LEU A 4 5.952 -4.136 -9.333 1.00 0.00 C ATOM 58 CD2 LEU A 4 7.815 -2.680 -10.189 1.00 0.00 C ATOM 0 HA LEU A 4 9.526 -2.208 -7.928 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.425 -4.266 -7.077 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.081 -2.583 -7.424 1.00 0.00 H new ATOM 0 HG LEU A 4 8.075 -4.637 -9.417 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.744 -4.393 -10.372 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.711 -4.985 -8.694 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.344 -3.279 -9.042 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.583 -3.016 -11.200 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.248 -1.776 -9.967 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.881 -2.467 -10.113 1.00 0.00 H new ATOM 70 N PRO A 5 9.408 -1.291 -5.463 1.00 0.00 N ATOM 71 CA PRO A 5 9.150 -0.776 -4.086 1.00 0.00 C ATOM 72 C PRO A 5 7.735 -1.080 -3.503 1.00 0.00 C ATOM 73 O PRO A 5 6.856 -1.561 -4.217 1.00 0.00 O ATOM 74 CB PRO A 5 9.368 0.745 -4.263 1.00 0.00 C ATOM 75 CG PRO A 5 10.299 0.893 -5.464 1.00 0.00 C ATOM 76 CD PRO A 5 9.863 -0.238 -6.392 1.00 0.00 C ATOM 0 HA PRO A 5 9.800 -1.262 -3.359 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.422 1.258 -4.435 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.810 1.184 -3.369 1.00 0.00 H new ATOM 0 HG2 PRO A 5 10.189 1.868 -5.940 1.00 0.00 H new ATOM 0 HG3 PRO A 5 11.346 0.795 -5.175 1.00 0.00 H new ATOM 0 HD2 PRO A 5 9.064 0.078 -7.062 1.00 0.00 H new ATOM 0 HD3 PRO A 5 10.686 -0.583 -7.018 1.00 0.00 H new ATOM 84 N GLN A 6 7.512 -0.779 -2.214 1.00 0.00 N ATOM 85 CA GLN A 6 6.167 -0.841 -1.588 1.00 0.00 C ATOM 86 C GLN A 6 5.464 0.540 -1.727 1.00 0.00 C ATOM 87 O GLN A 6 6.070 1.606 -1.565 1.00 0.00 O ATOM 88 CB GLN A 6 6.323 -1.296 -0.113 1.00 0.00 C ATOM 89 CG GLN A 6 5.028 -1.720 0.620 1.00 0.00 C ATOM 90 CD GLN A 6 4.383 -3.034 0.134 1.00 0.00 C ATOM 91 OE1 GLN A 6 5.050 -4.018 -0.184 1.00 0.00 O ATOM 92 NE2 GLN A 6 3.064 -3.091 0.098 1.00 0.00 N ATOM 0 H GLN A 6 8.250 -0.487 -1.573 1.00 0.00 H new ATOM 0 HA GLN A 6 5.532 -1.570 -2.092 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.020 -2.134 -0.086 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.782 -0.482 0.448 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.249 -1.817 1.683 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.296 -0.919 0.519 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.511 -2.276 0.362 1.00 0.00 H new ATOM 0 HE22 GLN A 6 2.598 -3.951 -0.193 1.00 0.00 H new ATOM 101 N CYS A 7 4.158 0.479 -2.026 1.00 0.00 N ATOM 102 CA CYS A 7 3.315 1.681 -2.270 1.00 0.00 C ATOM 103 C CYS A 7 3.083 2.535 -0.985 1.00 0.00 C ATOM 104 O CYS A 7 3.032 2.017 0.137 1.00 0.00 O ATOM 105 CB CYS A 7 1.949 1.252 -2.853 1.00 0.00 C ATOM 106 SG CYS A 7 2.053 0.539 -4.508 1.00 0.00 S ATOM 0 H CYS A 7 3.647 -0.400 -2.108 1.00 0.00 H new ATOM 0 HA CYS A 7 3.857 2.306 -2.980 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.491 0.525 -2.183 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.289 2.119 -2.882 1.00 0.00 H new ATOM 111 N GLN A 8 2.931 3.853 -1.192 1.00 0.00 N ATOM 112 CA GLN A 8 2.719 4.850 -0.102 1.00 0.00 C ATOM 113 C GLN A 8 1.287 5.466 -0.171 1.00 0.00 C ATOM 114 O GLN A 8 0.551 5.372 0.816 1.00 0.00 O ATOM 115 CB GLN A 8 3.825 5.942 -0.150 1.00 0.00 C ATOM 116 CG GLN A 8 5.249 5.444 0.195 1.00 0.00 C ATOM 117 CD GLN A 8 6.306 6.558 0.136 1.00 0.00 C ATOM 118 OE1 GLN A 8 6.521 7.290 1.100 1.00 0.00 O ATOM 119 NE2 GLN A 8 6.991 6.713 -0.987 1.00 0.00 N ATOM 0 H GLN A 8 2.950 4.271 -2.122 1.00 0.00 H new ATOM 0 HA GLN A 8 2.796 4.339 0.858 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.841 6.379 -1.149 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.557 6.740 0.543 1.00 0.00 H new ATOM 0 HG2 GLN A 8 5.243 5.009 1.194 1.00 0.00 H new ATOM 0 HG3 GLN A 8 5.528 4.649 -0.497 1.00 0.00 H new ATOM 0 HE21 GLN A 8 6.809 6.103 -1.784 1.00 0.00 H new ATOM 0 HE22 GLN A 8 7.701 7.442 -1.055 1.00 0.00 H new ATOM 128 N GLY A 9 0.899 6.093 -1.301 1.00 0.00 N ATOM 129 CA GLY A 9 -0.434 6.712 -1.460 1.00 0.00 C ATOM 130 C GLY A 9 -0.432 7.629 -2.689 1.00 0.00 C ATOM 131 O GLY A 9 -0.057 8.799 -2.573 1.00 0.00 O ATOM 0 H GLY A 9 1.496 6.184 -2.123 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.194 5.939 -1.572 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.690 7.283 -0.568 1.00 0.00 H new ATOM 135 N ASP A 10 -0.813 7.080 -3.864 1.00 0.00 N ATOM 136 CA ASP A 10 -0.688 7.744 -5.195 1.00 0.00 C ATOM 137 C ASP A 10 0.812 8.022 -5.528 1.00 0.00 C ATOM 138 O ASP A 10 1.358 9.078 -5.191 1.00 0.00 O ATOM 139 CB ASP A 10 -1.594 8.996 -5.363 1.00 0.00 C ATOM 140 CG ASP A 10 -3.106 8.723 -5.330 1.00 0.00 C ATOM 141 OD1 ASP A 10 -3.669 8.564 -4.224 1.00 0.00 O ATOM 142 OD2 ASP A 10 -3.735 8.671 -6.410 1.00 0.00 O ATOM 0 H ASP A 10 -1.224 6.148 -3.923 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.071 7.043 -5.937 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.353 9.707 -4.573 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.349 9.477 -6.310 1.00 0.00 H new ATOM 147 N ASP A 11 1.473 7.024 -6.135 1.00 0.00 N ATOM 148 CA ASP A 11 2.957 6.950 -6.199 1.00 0.00 C ATOM 149 C ASP A 11 3.541 7.619 -7.477 1.00 0.00 C ATOM 150 O ASP A 11 2.852 7.842 -8.478 1.00 0.00 O ATOM 151 CB ASP A 11 3.352 5.446 -6.115 1.00 0.00 C ATOM 152 CG ASP A 11 3.204 4.831 -4.714 1.00 0.00 C ATOM 153 OD1 ASP A 11 2.100 4.350 -4.377 1.00 0.00 O ATOM 154 OD2 ASP A 11 4.192 4.837 -3.946 1.00 0.00 O ATOM 0 H ASP A 11 1.004 6.244 -6.596 1.00 0.00 H new ATOM 0 HA ASP A 11 3.382 7.510 -5.365 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.736 4.881 -6.814 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.386 5.335 -6.440 1.00 0.00 H new ATOM 159 N GLN A 12 4.854 7.908 -7.419 1.00 0.00 N ATOM 160 CA GLN A 12 5.656 8.332 -8.604 1.00 0.00 C ATOM 161 C GLN A 12 6.063 7.139 -9.530 1.00 0.00 C ATOM 162 O GLN A 12 5.931 7.271 -10.750 1.00 0.00 O ATOM 163 CB GLN A 12 6.918 9.120 -8.152 1.00 0.00 C ATOM 164 CG GLN A 12 6.631 10.499 -7.511 1.00 0.00 C ATOM 165 CD GLN A 12 7.909 11.261 -7.127 1.00 0.00 C ATOM 166 OE1 GLN A 12 8.513 11.952 -7.946 1.00 0.00 O ATOM 167 NE2 GLN A 12 8.351 11.159 -5.883 1.00 0.00 N ATOM 0 H GLN A 12 5.397 7.857 -6.557 1.00 0.00 H new ATOM 0 HA GLN A 12 5.013 8.982 -9.197 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.471 8.511 -7.437 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.566 9.265 -9.016 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.050 11.103 -8.208 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.017 10.359 -6.621 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.846 10.585 -5.208 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.196 11.655 -5.600 1.00 0.00 H new ATOM 176 N GLU A 13 6.549 6.006 -8.973 1.00 0.00 N ATOM 177 CA GLU A 13 6.934 4.796 -9.753 1.00 0.00 C ATOM 178 C GLU A 13 5.939 3.617 -9.497 1.00 0.00 C ATOM 179 O GLU A 13 5.079 3.657 -8.609 1.00 0.00 O ATOM 180 CB GLU A 13 8.401 4.399 -9.393 1.00 0.00 C ATOM 181 CG GLU A 13 9.515 5.435 -9.690 1.00 0.00 C ATOM 182 CD GLU A 13 9.668 5.801 -11.170 1.00 0.00 C ATOM 183 OE1 GLU A 13 10.356 5.063 -11.909 1.00 0.00 O ATOM 184 OE2 GLU A 13 9.098 6.828 -11.600 1.00 0.00 O ATOM 0 H GLU A 13 6.687 5.900 -7.968 1.00 0.00 H new ATOM 0 HA GLU A 13 6.882 5.024 -10.818 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.435 4.164 -8.329 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.643 3.482 -9.930 1.00 0.00 H new ATOM 0 HG2 GLU A 13 9.308 6.343 -9.124 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.465 5.042 -9.326 1.00 0.00 H new ATOM 191 N LYS A 14 6.085 2.540 -10.298 1.00 0.00 N ATOM 192 CA LYS A 14 5.305 1.280 -10.141 1.00 0.00 C ATOM 193 C LYS A 14 5.732 0.532 -8.837 1.00 0.00 C ATOM 194 O LYS A 14 6.925 0.407 -8.541 1.00 0.00 O ATOM 195 CB LYS A 14 5.515 0.421 -11.420 1.00 0.00 C ATOM 196 CG LYS A 14 4.586 -0.807 -11.525 1.00 0.00 C ATOM 197 CD LYS A 14 4.810 -1.646 -12.799 1.00 0.00 C ATOM 198 CE LYS A 14 3.921 -2.901 -12.898 1.00 0.00 C ATOM 199 NZ LYS A 14 2.497 -2.597 -13.138 1.00 0.00 N ATOM 0 H LYS A 14 6.746 2.513 -11.074 1.00 0.00 H new ATOM 0 HA LYS A 14 4.241 1.492 -10.034 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.363 1.052 -12.295 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.550 0.081 -11.448 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.737 -1.441 -10.652 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.549 -0.471 -11.500 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.628 -1.017 -13.670 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.855 -1.952 -12.839 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.290 -3.535 -13.704 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.011 -3.474 -11.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.957 -3.484 -13.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.130 -2.017 -12.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.399 -2.076 -14.033 1.00 0.00 H new ATOM 213 N CYS A 15 4.737 0.091 -8.047 1.00 0.00 N ATOM 214 CA CYS A 15 4.958 -0.392 -6.660 1.00 0.00 C ATOM 215 C CYS A 15 3.938 -1.506 -6.273 1.00 0.00 C ATOM 216 O CYS A 15 2.911 -1.728 -6.924 1.00 0.00 O ATOM 217 CB CYS A 15 4.887 0.823 -5.695 1.00 0.00 C ATOM 218 SG CYS A 15 3.254 1.586 -5.713 1.00 0.00 S ATOM 0 H CYS A 15 3.762 0.057 -8.343 1.00 0.00 H new ATOM 0 HA CYS A 15 5.945 -0.849 -6.585 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.127 0.499 -4.682 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.637 1.560 -5.981 1.00 0.00 H new ATOM 223 N LEU A 16 4.240 -2.189 -5.156 1.00 0.00 N ATOM 224 CA LEU A 16 3.394 -3.261 -4.576 1.00 0.00 C ATOM 225 C LEU A 16 2.236 -2.641 -3.748 1.00 0.00 C ATOM 226 O LEU A 16 2.466 -2.000 -2.719 1.00 0.00 O ATOM 227 CB LEU A 16 4.255 -4.152 -3.633 1.00 0.00 C ATOM 228 CG LEU A 16 5.341 -5.049 -4.282 1.00 0.00 C ATOM 229 CD1 LEU A 16 6.300 -5.576 -3.195 1.00 0.00 C ATOM 230 CD2 LEU A 16 4.723 -6.215 -5.079 1.00 0.00 C ATOM 0 H LEU A 16 5.089 -2.014 -4.619 1.00 0.00 H new ATOM 0 HA LEU A 16 2.983 -3.859 -5.390 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.746 -3.499 -2.911 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.579 -4.797 -3.071 1.00 0.00 H new ATOM 0 HG LEU A 16 5.902 -4.441 -4.992 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.061 -6.206 -3.656 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.779 -4.735 -2.694 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.738 -6.160 -2.466 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.518 -6.818 -5.517 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.123 -6.834 -4.412 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.090 -5.818 -5.872 1.00 0.00 H new ATOM 242 N CYS A 17 0.993 -2.863 -4.200 1.00 0.00 N ATOM 243 CA CYS A 17 -0.226 -2.421 -3.481 1.00 0.00 C ATOM 244 C CYS A 17 -0.715 -3.608 -2.612 1.00 0.00 C ATOM 245 O CYS A 17 -1.370 -4.524 -3.118 1.00 0.00 O ATOM 246 CB CYS A 17 -1.260 -1.943 -4.524 1.00 0.00 C ATOM 247 SG CYS A 17 -2.394 -0.789 -3.745 1.00 0.00 S ATOM 0 H CYS A 17 0.797 -3.353 -5.073 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.044 -1.580 -2.812 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.754 -1.464 -5.362 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.808 -2.795 -4.927 1.00 0.00 H new ATOM 252 N ASN A 18 -0.297 -3.618 -1.325 1.00 0.00 N ATOM 253 CA ASN A 18 -0.378 -4.796 -0.406 1.00 0.00 C ATOM 254 C ASN A 18 0.637 -5.894 -0.859 1.00 0.00 C ATOM 255 O ASN A 18 1.771 -5.939 -0.375 1.00 0.00 O ATOM 256 CB ASN A 18 -1.845 -5.263 -0.126 1.00 0.00 C ATOM 257 CG ASN A 18 -1.994 -6.377 0.931 1.00 0.00 C ATOM 258 OD1 ASN A 18 -1.417 -6.333 2.017 1.00 0.00 O ATOM 259 ND2 ASN A 18 -2.774 -7.401 0.628 1.00 0.00 N ATOM 0 H ASN A 18 0.114 -2.797 -0.881 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.056 -4.501 0.593 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.428 -4.400 0.196 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.282 -5.612 -1.061 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.900 -8.161 1.296 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -3.249 -7.431 -0.274 1.00 0.00 H new ATOM 266 N LYS A 19 0.211 -6.743 -1.804 1.00 0.00 N ATOM 267 CA LYS A 19 1.095 -7.684 -2.539 1.00 0.00 C ATOM 268 C LYS A 19 0.570 -7.843 -4.005 1.00 0.00 C ATOM 269 O LYS A 19 0.275 -8.957 -4.455 1.00 0.00 O ATOM 270 CB LYS A 19 1.264 -9.026 -1.756 1.00 0.00 C ATOM 271 CG LYS A 19 -0.015 -9.709 -1.204 1.00 0.00 C ATOM 272 CD LYS A 19 0.228 -11.139 -0.690 1.00 0.00 C ATOM 273 CE LYS A 19 -1.048 -11.780 -0.114 1.00 0.00 C ATOM 274 NZ LYS A 19 -0.794 -13.149 0.369 1.00 0.00 N ATOM 0 H LYS A 19 -0.766 -6.803 -2.089 1.00 0.00 H new ATOM 0 HA LYS A 19 2.106 -7.282 -2.612 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.765 -9.736 -2.413 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.934 -8.841 -0.916 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.420 -9.104 -0.393 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.771 -9.737 -1.989 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.605 -11.756 -1.505 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.001 -11.120 0.079 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.426 -11.168 0.705 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.823 -11.801 -0.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.674 -13.551 0.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.457 -13.738 -0.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.072 -13.125 1.117 1.00 0.00 H new ATOM 288 N ASP A 20 0.466 -6.719 -4.752 1.00 0.00 N ATOM 289 CA ASP A 20 -0.116 -6.693 -6.119 1.00 0.00 C ATOM 290 C ASP A 20 0.666 -5.632 -6.935 1.00 0.00 C ATOM 291 O ASP A 20 0.632 -4.442 -6.609 1.00 0.00 O ATOM 292 CB ASP A 20 -1.625 -6.315 -6.091 1.00 0.00 C ATOM 293 CG ASP A 20 -2.557 -7.346 -5.436 1.00 0.00 C ATOM 294 OD1 ASP A 20 -2.938 -8.331 -6.107 1.00 0.00 O ATOM 295 OD2 ASP A 20 -2.901 -7.176 -4.246 1.00 0.00 O ATOM 0 H ASP A 20 0.782 -5.805 -4.427 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.036 -7.683 -6.567 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.734 -5.367 -5.564 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.959 -6.150 -7.115 1.00 0.00 H new ATOM 300 N GLU A 21 1.332 -6.046 -8.030 1.00 0.00 N ATOM 301 CA GLU A 21 2.084 -5.123 -8.926 1.00 0.00 C ATOM 302 C GLU A 21 1.133 -4.117 -9.647 1.00 0.00 C ATOM 303 O GLU A 21 0.192 -4.517 -10.338 1.00 0.00 O ATOM 304 CB GLU A 21 2.971 -5.967 -9.888 1.00 0.00 C ATOM 305 CG GLU A 21 2.336 -7.023 -10.833 1.00 0.00 C ATOM 306 CD GLU A 21 1.793 -6.486 -12.160 1.00 0.00 C ATOM 307 OE1 GLU A 21 2.594 -6.009 -12.994 1.00 0.00 O ATOM 308 OE2 GLU A 21 0.564 -6.552 -12.385 1.00 0.00 O ATOM 0 H GLU A 21 1.369 -7.022 -8.324 1.00 0.00 H new ATOM 0 HA GLU A 21 2.750 -4.490 -8.340 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.521 -5.265 -10.515 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.705 -6.488 -9.273 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.084 -7.786 -11.050 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.522 -7.516 -10.302 1.00 0.00 H new ATOM 315 N CYS A 22 1.336 -2.814 -9.375 1.00 0.00 N ATOM 316 CA CYS A 22 0.298 -1.776 -9.598 1.00 0.00 C ATOM 317 C CYS A 22 0.919 -0.483 -10.206 1.00 0.00 C ATOM 318 O CYS A 22 1.855 0.046 -9.593 1.00 0.00 O ATOM 319 CB CYS A 22 -0.396 -1.452 -8.260 1.00 0.00 C ATOM 320 SG CYS A 22 -1.880 -0.492 -8.582 1.00 0.00 S ATOM 0 H CYS A 22 2.211 -2.449 -8.999 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.434 -2.161 -10.308 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.651 -2.373 -7.736 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.279 -0.893 -7.612 1.00 0.00 H new ATOM 325 N PRO A 23 0.423 0.101 -11.341 1.00 0.00 N ATOM 326 CA PRO A 23 0.947 1.379 -11.902 1.00 0.00 C ATOM 327 C PRO A 23 0.929 2.632 -10.955 1.00 0.00 C ATOM 328 O PRO A 23 0.120 2.649 -10.020 1.00 0.00 O ATOM 329 CB PRO A 23 0.040 1.600 -13.132 1.00 0.00 C ATOM 330 CG PRO A 23 -0.407 0.204 -13.550 1.00 0.00 C ATOM 331 CD PRO A 23 -0.582 -0.529 -12.222 1.00 0.00 C ATOM 0 HA PRO A 23 2.013 1.285 -12.107 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.814 2.230 -12.884 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.581 2.098 -13.936 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -1.337 0.234 -14.117 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.336 -0.283 -14.182 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -1.591 -0.409 -11.828 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -0.406 -1.599 -12.329 1.00 0.00 H new ATOM 339 N PRO A 24 1.763 3.696 -11.163 1.00 0.00 N ATOM 340 CA PRO A 24 1.791 4.896 -10.282 1.00 0.00 C ATOM 341 C PRO A 24 0.474 5.726 -10.282 1.00 0.00 C ATOM 342 O PRO A 24 -0.075 6.036 -11.345 1.00 0.00 O ATOM 343 CB PRO A 24 2.987 5.693 -10.836 1.00 0.00 C ATOM 344 CG PRO A 24 3.217 5.203 -12.264 1.00 0.00 C ATOM 345 CD PRO A 24 2.784 3.742 -12.229 1.00 0.00 C ATOM 0 HA PRO A 24 1.889 4.626 -9.231 1.00 0.00 H new ATOM 0 HB2 PRO A 24 2.779 6.763 -10.823 1.00 0.00 H new ATOM 0 HB3 PRO A 24 3.875 5.534 -10.224 1.00 0.00 H new ATOM 0 HG2 PRO A 24 2.630 5.776 -12.982 1.00 0.00 H new ATOM 0 HG3 PRO A 24 4.262 5.302 -12.556 1.00 0.00 H new ATOM 0 HD2 PRO A 24 2.374 3.424 -13.188 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.623 3.083 -12.007 1.00 0.00 H new ATOM 353 N GLY A 25 -0.026 6.039 -9.074 1.00 0.00 N ATOM 354 CA GLY A 25 -1.363 6.656 -8.898 1.00 0.00 C ATOM 355 C GLY A 25 -2.477 5.680 -8.456 1.00 0.00 C ATOM 356 O GLY A 25 -3.171 5.952 -7.474 1.00 0.00 O ATOM 0 H GLY A 25 0.473 5.876 -8.200 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.285 7.454 -8.159 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.659 7.121 -9.838 1.00 0.00 H new ATOM 360 N GLN A 26 -2.656 4.566 -9.193 1.00 0.00 N ATOM 361 CA GLN A 26 -3.769 3.594 -8.975 1.00 0.00 C ATOM 362 C GLN A 26 -3.817 2.819 -7.616 1.00 0.00 C ATOM 363 O GLN A 26 -4.879 2.265 -7.317 1.00 0.00 O ATOM 364 CB GLN A 26 -3.782 2.578 -10.156 1.00 0.00 C ATOM 365 CG GLN A 26 -4.154 3.183 -11.531 1.00 0.00 C ATOM 366 CD GLN A 26 -4.385 2.123 -12.621 1.00 0.00 C ATOM 367 OE1 GLN A 26 -3.495 1.349 -12.969 1.00 0.00 O ATOM 368 NE2 GLN A 26 -5.577 2.063 -13.190 1.00 0.00 N ATOM 0 H GLN A 26 -2.036 4.306 -9.960 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.660 4.220 -8.930 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.796 2.119 -10.232 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.488 1.781 -9.923 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.056 3.785 -11.423 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.358 3.856 -11.851 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.314 2.706 -12.900 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -5.760 1.374 -13.919 1.00 0.00 H new ATOM 377 N CYS A 27 -2.750 2.780 -6.786 1.00 0.00 N ATOM 378 CA CYS A 27 -2.787 2.108 -5.461 1.00 0.00 C ATOM 379 C CYS A 27 -3.613 2.927 -4.426 1.00 0.00 C ATOM 380 O CYS A 27 -3.216 4.019 -4.004 1.00 0.00 O ATOM 381 CB CYS A 27 -1.350 1.867 -4.963 1.00 0.00 C ATOM 382 SG CYS A 27 -1.395 0.911 -3.433 1.00 0.00 S ATOM 0 H CYS A 27 -1.850 3.206 -7.008 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.287 1.146 -5.574 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.776 1.334 -5.721 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.848 2.820 -4.794 1.00 0.00 H new ATOM 387 N ARG A 28 -4.776 2.368 -4.055 1.00 0.00 N ATOM 388 CA ARG A 28 -5.767 3.023 -3.161 1.00 0.00 C ATOM 389 C ARG A 28 -5.623 2.475 -1.717 1.00 0.00 C ATOM 390 O ARG A 28 -5.350 1.287 -1.523 1.00 0.00 O ATOM 391 CB ARG A 28 -7.205 2.747 -3.680 1.00 0.00 C ATOM 392 CG ARG A 28 -7.543 3.123 -5.139 1.00 0.00 C ATOM 393 CD ARG A 28 -7.239 4.580 -5.537 1.00 0.00 C ATOM 394 NE ARG A 28 -7.580 4.779 -6.963 1.00 0.00 N ATOM 395 CZ ARG A 28 -7.113 5.779 -7.735 1.00 0.00 C ATOM 396 NH1 ARG A 28 -6.320 6.753 -7.292 1.00 0.00 N ATOM 397 NH2 ARG A 28 -7.463 5.797 -9.007 1.00 0.00 N ATOM 0 H ARG A 28 -5.065 1.440 -4.366 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.583 4.097 -3.156 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.404 1.682 -3.557 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.900 3.279 -3.030 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.989 2.460 -5.804 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.603 2.932 -5.309 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.813 5.266 -4.915 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.185 4.803 -5.369 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.217 4.108 -7.394 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.031 6.770 -6.314 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.001 7.482 -7.931 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -8.070 5.067 -9.379 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.126 6.541 -9.618 1.00 0.00 H new ATOM 411 N PHE A 29 -5.813 3.347 -0.712 1.00 0.00 N ATOM 412 CA PHE A 29 -5.549 3.005 0.714 1.00 0.00 C ATOM 413 C PHE A 29 -6.872 3.184 1.531 1.00 0.00 C ATOM 414 O PHE A 29 -7.106 4.291 2.029 1.00 0.00 O ATOM 415 CB PHE A 29 -4.358 3.859 1.254 1.00 0.00 C ATOM 416 CG PHE A 29 -2.960 3.360 0.830 1.00 0.00 C ATOM 417 CD1 PHE A 29 -2.486 3.582 -0.470 1.00 0.00 C ATOM 418 CD2 PHE A 29 -2.172 2.630 1.728 1.00 0.00 C ATOM 419 CE1 PHE A 29 -1.269 3.043 -0.876 1.00 0.00 C ATOM 420 CE2 PHE A 29 -0.946 2.105 1.322 1.00 0.00 C ATOM 421 CZ PHE A 29 -0.504 2.301 0.017 1.00 0.00 C ATOM 0 H PHE A 29 -6.149 4.300 -0.852 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.245 1.963 0.818 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -4.481 4.886 0.911 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.407 3.878 2.343 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -3.068 4.174 -1.160 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -2.515 2.473 2.740 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.919 3.201 -1.885 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.340 1.547 2.020 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.436 1.876 -0.303 1.00 0.00 H new ATOM 431 N PRO A 30 -7.748 2.147 1.723 1.00 0.00 N ATOM 432 CA PRO A 30 -8.972 2.261 2.559 1.00 0.00 C ATOM 433 C PRO A 30 -8.689 2.161 4.089 1.00 0.00 C ATOM 434 O PRO A 30 -7.725 1.528 4.537 1.00 0.00 O ATOM 435 CB PRO A 30 -9.830 1.096 2.032 1.00 0.00 C ATOM 436 CG PRO A 30 -8.827 0.033 1.585 1.00 0.00 C ATOM 437 CD PRO A 30 -7.646 0.837 1.047 1.00 0.00 C ATOM 0 HA PRO A 30 -9.457 3.234 2.476 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.492 0.712 2.808 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.462 1.415 1.203 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.528 -0.607 2.415 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.250 -0.616 0.818 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.698 0.348 1.272 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -7.700 0.945 -0.036 1.00 0.00 H new ATOM 445 N ARG A 31 -9.567 2.799 4.877 1.00 0.00 N ATOM 446 CA ARG A 31 -9.353 3.040 6.317 1.00 0.00 C ATOM 447 C ARG A 31 -9.832 1.852 7.218 1.00 0.00 C ATOM 448 O ARG A 31 -10.218 0.778 6.736 1.00 0.00 O ATOM 449 CB ARG A 31 -10.086 4.389 6.596 1.00 0.00 C ATOM 450 CG ARG A 31 -9.573 5.677 5.901 1.00 0.00 C ATOM 451 CD ARG A 31 -8.125 6.075 6.259 1.00 0.00 C ATOM 452 NE ARG A 31 -7.692 7.315 5.564 1.00 0.00 N ATOM 453 CZ ARG A 31 -7.817 8.564 6.056 1.00 0.00 C ATOM 454 NH1 ARG A 31 -8.365 8.850 7.237 1.00 0.00 N ATOM 455 NH2 ARG A 31 -7.371 9.566 5.323 1.00 0.00 N ATOM 0 H ARG A 31 -10.454 3.166 4.533 1.00 0.00 H new ATOM 0 HA ARG A 31 -8.295 3.106 6.572 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -11.132 4.259 6.319 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.060 4.562 7.672 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.641 5.542 4.822 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -10.236 6.502 6.161 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.046 6.219 7.337 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -7.451 5.260 5.996 1.00 0.00 H new ATOM 0 HE ARG A 31 -7.267 7.213 4.642 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -8.721 8.100 7.829 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -8.428 9.819 7.549 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.947 9.383 4.413 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.450 10.523 5.666 1.00 0.00 H new ATOM 469 N GLY A 32 -9.742 2.047 8.549 1.00 0.00 N ATOM 470 CA GLY A 32 -10.218 1.062 9.549 1.00 0.00 C ATOM 471 C GLY A 32 -9.290 -0.159 9.689 1.00 0.00 C ATOM 472 O GLY A 32 -8.168 -0.037 10.190 1.00 0.00 O ATOM 0 H GLY A 32 -9.339 2.888 8.963 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -10.310 1.553 10.518 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -11.215 0.722 9.268 1.00 0.00 H new ATOM 476 N ASP A 33 -9.772 -1.314 9.207 1.00 0.00 N ATOM 477 CA ASP A 33 -8.923 -2.511 8.976 1.00 0.00 C ATOM 478 C ASP A 33 -9.250 -3.046 7.549 1.00 0.00 C ATOM 479 O ASP A 33 -9.958 -4.045 7.387 1.00 0.00 O ATOM 480 CB ASP A 33 -9.151 -3.527 10.131 1.00 0.00 C ATOM 481 CG ASP A 33 -8.170 -4.708 10.136 1.00 0.00 C ATOM 482 OD1 ASP A 33 -7.044 -4.557 10.661 1.00 0.00 O ATOM 483 OD2 ASP A 33 -8.521 -5.789 9.612 1.00 0.00 O ATOM 0 H ASP A 33 -10.753 -1.453 8.965 1.00 0.00 H new ATOM 0 HA ASP A 33 -7.856 -2.291 8.996 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -9.073 -3.001 11.083 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.168 -3.914 10.063 1.00 0.00 H new ATOM 488 N ALA A 34 -8.717 -2.356 6.521 1.00 0.00 N ATOM 489 CA ALA A 34 -8.897 -2.729 5.099 1.00 0.00 C ATOM 490 C ALA A 34 -7.550 -2.516 4.358 1.00 0.00 C ATOM 491 O ALA A 34 -6.895 -1.473 4.474 1.00 0.00 O ATOM 492 CB ALA A 34 -10.025 -1.887 4.478 1.00 0.00 C ATOM 0 H ALA A 34 -8.147 -1.520 6.652 1.00 0.00 H new ATOM 0 HA ALA A 34 -9.184 -3.777 5.011 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -10.153 -2.165 3.432 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -10.954 -2.068 5.018 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -9.768 -0.830 4.543 1.00 0.00 H new ATOM 498 N ASP A 35 -7.155 -3.541 3.590 1.00 0.00 N ATOM 499 CA ASP A 35 -5.816 -3.615 2.941 1.00 0.00 C ATOM 500 C ASP A 35 -5.742 -2.800 1.602 1.00 0.00 C ATOM 501 O ASP A 35 -6.766 -2.694 0.913 1.00 0.00 O ATOM 502 CB ASP A 35 -5.431 -5.095 2.666 1.00 0.00 C ATOM 503 CG ASP A 35 -5.090 -5.921 3.915 1.00 0.00 C ATOM 504 OD1 ASP A 35 -3.908 -5.936 4.325 1.00 0.00 O ATOM 505 OD2 ASP A 35 -6.002 -6.556 4.489 1.00 0.00 O ATOM 0 H ASP A 35 -7.747 -4.348 3.394 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.108 -3.166 3.638 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -6.257 -5.578 2.144 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.574 -5.112 1.992 1.00 0.00 H new ATOM 510 N PRO A 36 -4.568 -2.238 1.172 1.00 0.00 N ATOM 511 CA PRO A 36 -4.478 -1.399 -0.049 1.00 0.00 C ATOM 512 C PRO A 36 -4.588 -2.199 -1.378 1.00 0.00 C ATOM 513 O PRO A 36 -3.838 -3.148 -1.622 1.00 0.00 O ATOM 514 CB PRO A 36 -3.140 -0.658 0.127 1.00 0.00 C ATOM 515 CG PRO A 36 -2.304 -1.497 1.092 1.00 0.00 C ATOM 516 CD PRO A 36 -3.316 -2.251 1.955 1.00 0.00 C ATOM 0 HA PRO A 36 -5.321 -0.715 -0.143 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.631 -0.544 -0.830 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -3.301 0.344 0.524 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -1.656 -2.188 0.552 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -1.659 -0.866 1.704 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -2.984 -3.270 2.153 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -3.450 -1.766 2.922 1.00 0.00 H new ATOM 524 N TYR A 37 -5.563 -1.796 -2.207 1.00 0.00 N ATOM 525 CA TYR A 37 -5.936 -2.508 -3.458 1.00 0.00 C ATOM 526 C TYR A 37 -5.492 -1.696 -4.708 1.00 0.00 C ATOM 527 O TYR A 37 -5.582 -0.464 -4.734 1.00 0.00 O ATOM 528 CB TYR A 37 -7.468 -2.809 -3.462 1.00 0.00 C ATOM 529 CG TYR A 37 -8.443 -1.609 -3.477 1.00 0.00 C ATOM 530 CD1 TYR A 37 -8.841 -1.042 -4.693 1.00 0.00 C ATOM 531 CD2 TYR A 37 -8.893 -1.046 -2.278 1.00 0.00 C ATOM 532 CE1 TYR A 37 -9.664 0.081 -4.708 1.00 0.00 C ATOM 533 CE2 TYR A 37 -9.720 0.074 -2.294 1.00 0.00 C ATOM 534 CZ TYR A 37 -10.109 0.635 -3.510 1.00 0.00 C ATOM 535 OH TYR A 37 -10.893 1.760 -3.526 1.00 0.00 O ATOM 0 H TYR A 37 -6.124 -0.962 -2.035 1.00 0.00 H new ATOM 0 HA TYR A 37 -5.411 -3.462 -3.499 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -7.685 -3.426 -4.334 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -7.692 -3.411 -2.581 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -8.508 -1.477 -5.624 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -8.597 -1.482 -1.335 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -9.957 0.523 -5.649 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -10.060 0.508 -1.365 1.00 0.00 H new ATOM 0 HH TYR A 37 -11.117 2.015 -2.607 1.00 0.00 H new ATOM 545 N CYS A 38 -5.088 -2.411 -5.771 1.00 0.00 N ATOM 546 CA CYS A 38 -4.811 -1.790 -7.090 1.00 0.00 C ATOM 547 C CYS A 38 -6.132 -1.559 -7.875 1.00 0.00 C ATOM 548 O CYS A 38 -6.965 -2.466 -7.995 1.00 0.00 O ATOM 549 CB CYS A 38 -3.849 -2.693 -7.882 1.00 0.00 C ATOM 550 SG CYS A 38 -3.224 -1.777 -9.296 1.00 0.00 S ATOM 0 H CYS A 38 -4.944 -3.421 -5.749 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.343 -0.817 -6.941 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.024 -3.014 -7.246 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.365 -3.594 -8.214 1.00 0.00 H new ATOM 555 N GLU A 39 -6.313 -0.335 -8.405 1.00 0.00 N ATOM 556 CA GLU A 39 -7.563 0.068 -9.100 1.00 0.00 C ATOM 557 C GLU A 39 -7.614 -0.503 -10.540 1.00 0.00 C ATOM 558 O GLU A 39 -6.668 -0.285 -11.332 1.00 0.00 O ATOM 559 CB GLU A 39 -7.679 1.618 -9.084 1.00 0.00 C ATOM 560 CG GLU A 39 -9.060 2.200 -9.460 1.00 0.00 C ATOM 561 CD GLU A 39 -10.137 1.987 -8.390 1.00 0.00 C ATOM 562 OE1 GLU A 39 -10.257 2.833 -7.475 1.00 0.00 O ATOM 563 OE2 GLU A 39 -10.865 0.972 -8.456 1.00 0.00 O ATOM 564 OXT GLU A 39 -8.613 -1.176 -10.876 1.00 0.00 O ATOM 0 H GLU A 39 -5.608 0.401 -8.368 1.00 0.00 H new ATOM 0 HA GLU A 39 -8.421 -0.350 -8.573 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -7.418 1.971 -8.086 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -6.937 2.025 -9.771 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -8.954 3.269 -9.647 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -9.393 1.745 -10.393 1.00 0.00 H new