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= 0.0339 X(o=0.034,f=0) 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=-0.32) 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=-0.061) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 51 N LEU A 4 9.928 -4.170 -7.760 1.00 0.00 N ATOM 52 CA LEU A 4 9.088 -2.966 -7.555 1.00 0.00 C ATOM 53 C LEU A 4 9.176 -2.470 -6.075 1.00 0.00 C ATOM 54 O LEU A 4 8.977 -3.294 -5.173 1.00 0.00 O ATOM 55 CB LEU A 4 7.619 -3.321 -7.901 1.00 0.00 C ATOM 56 CG LEU A 4 7.308 -3.754 -9.361 1.00 0.00 C ATOM 57 CD1 LEU A 4 5.827 -4.137 -9.462 1.00 0.00 C ATOM 58 CD2 LEU A 4 7.645 -2.690 -10.427 1.00 0.00 C ATOM 0 HA LEU A 4 9.447 -2.166 -8.202 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.303 -4.126 -7.237 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.000 -2.454 -7.669 1.00 0.00 H new ATOM 0 HG LEU A 4 7.956 -4.604 -9.577 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.599 -4.442 -10.483 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.617 -4.962 -8.781 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.210 -3.279 -9.194 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.397 -3.075 -11.416 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.068 -1.786 -10.234 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.709 -2.457 -10.385 1.00 0.00 H new ATOM 70 N PRO A 5 9.367 -1.150 -5.765 1.00 0.00 N ATOM 71 CA PRO A 5 9.140 -0.581 -4.403 1.00 0.00 C ATOM 72 C PRO A 5 7.728 -0.835 -3.789 1.00 0.00 C ATOM 73 O PRO A 5 6.808 -1.234 -4.498 1.00 0.00 O ATOM 74 CB PRO A 5 9.379 0.929 -4.634 1.00 0.00 C ATOM 75 CG PRO A 5 10.284 1.024 -5.860 1.00 0.00 C ATOM 76 CD PRO A 5 9.822 -0.137 -6.738 1.00 0.00 C ATOM 0 HA PRO A 5 9.795 -1.055 -3.672 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.438 1.453 -4.801 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.849 1.388 -3.764 1.00 0.00 H new ATOM 0 HG2 PRO A 5 10.171 1.981 -6.369 1.00 0.00 H new ATOM 0 HG3 PRO A 5 11.336 0.929 -5.590 1.00 0.00 H new ATOM 0 HD2 PRO A 5 9.018 0.164 -7.409 1.00 0.00 H new ATOM 0 HD3 PRO A 5 10.632 -0.515 -7.361 1.00 0.00 H new ATOM 84 N GLN A 6 7.555 -0.588 -2.483 1.00 0.00 N ATOM 85 CA GLN A 6 6.235 -0.674 -1.807 1.00 0.00 C ATOM 86 C GLN A 6 5.549 0.720 -1.822 1.00 0.00 C ATOM 87 O GLN A 6 6.150 1.744 -1.475 1.00 0.00 O ATOM 88 CB GLN A 6 6.449 -1.228 -0.374 1.00 0.00 C ATOM 89 CG GLN A 6 5.188 -1.533 0.469 1.00 0.00 C ATOM 90 CD GLN A 6 4.326 -2.706 -0.038 1.00 0.00 C ATOM 91 OE1 GLN A 6 4.792 -3.834 -0.195 1.00 0.00 O ATOM 92 NE2 GLN A 6 3.049 -2.476 -0.283 1.00 0.00 N ATOM 0 H GLN A 6 8.318 -0.323 -1.860 1.00 0.00 H new ATOM 0 HA GLN A 6 5.567 -1.357 -2.331 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.032 -2.146 -0.452 1.00 0.00 H new ATOM 0 HB3 GLN A 6 7.057 -0.510 0.177 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.498 -1.747 1.492 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.569 -0.637 0.504 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.665 -1.540 -0.152 1.00 0.00 H new ATOM 0 HE22 GLN A 6 2.446 -3.234 -0.603 1.00 0.00 H new ATOM 101 N CYS A 7 4.261 0.716 -2.202 1.00 0.00 N ATOM 102 CA CYS A 7 3.415 1.940 -2.208 1.00 0.00 C ATOM 103 C CYS A 7 3.022 2.377 -0.764 1.00 0.00 C ATOM 104 O CYS A 7 2.742 1.550 0.113 1.00 0.00 O ATOM 105 CB CYS A 7 2.151 1.773 -3.089 1.00 0.00 C ATOM 106 SG CYS A 7 2.416 2.493 -4.717 1.00 0.00 S ATOM 0 H CYS A 7 3.772 -0.123 -2.513 1.00 0.00 H new ATOM 0 HA CYS A 7 4.022 2.731 -2.648 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.907 0.715 -3.188 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.299 2.253 -2.607 1.00 0.00 H new ATOM 111 N GLN A 8 2.985 3.704 -0.566 1.00 0.00 N ATOM 112 CA GLN A 8 2.528 4.348 0.697 1.00 0.00 C ATOM 113 C GLN A 8 1.156 5.070 0.509 1.00 0.00 C ATOM 114 O GLN A 8 0.253 4.839 1.321 1.00 0.00 O ATOM 115 CB GLN A 8 3.617 5.323 1.229 1.00 0.00 C ATOM 116 CG GLN A 8 4.913 4.638 1.724 1.00 0.00 C ATOM 117 CD GLN A 8 5.965 5.636 2.237 1.00 0.00 C ATOM 118 OE1 GLN A 8 5.901 6.107 3.372 1.00 0.00 O ATOM 119 NE2 GLN A 8 6.954 5.978 1.426 1.00 0.00 N ATOM 0 H GLN A 8 3.272 4.375 -1.279 1.00 0.00 H new ATOM 0 HA GLN A 8 2.375 3.567 1.442 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.874 6.026 0.437 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.195 5.906 2.048 1.00 0.00 H new ATOM 0 HG2 GLN A 8 4.665 3.938 2.522 1.00 0.00 H new ATOM 0 HG3 GLN A 8 5.342 4.054 0.910 1.00 0.00 H new ATOM 0 HE21 GLN A 8 7.002 5.584 0.486 1.00 0.00 H new ATOM 0 HE22 GLN A 8 7.668 6.635 1.741 1.00 0.00 H new ATOM 128 N GLY A 9 0.990 5.933 -0.517 1.00 0.00 N ATOM 129 CA GLY A 9 -0.282 6.643 -0.761 1.00 0.00 C ATOM 130 C GLY A 9 -0.196 7.484 -2.042 1.00 0.00 C ATOM 131 O GLY A 9 0.212 8.647 -1.981 1.00 0.00 O ATOM 0 H GLY A 9 1.724 6.154 -1.190 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.096 5.923 -0.847 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.514 7.286 0.088 1.00 0.00 H new ATOM 135 N ASP A 10 -0.579 6.887 -3.192 1.00 0.00 N ATOM 136 CA ASP A 10 -0.565 7.535 -4.539 1.00 0.00 C ATOM 137 C ASP A 10 0.876 7.960 -4.967 1.00 0.00 C ATOM 138 O ASP A 10 1.309 9.094 -4.731 1.00 0.00 O ATOM 139 CB ASP A 10 -1.601 8.686 -4.674 1.00 0.00 C ATOM 140 CG ASP A 10 -3.069 8.266 -4.509 1.00 0.00 C ATOM 141 OD1 ASP A 10 -3.693 7.842 -5.507 1.00 0.00 O ATOM 142 OD2 ASP A 10 -3.603 8.353 -3.381 1.00 0.00 O ATOM 0 H ASP A 10 -0.914 5.924 -3.220 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.889 6.774 -5.249 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.372 9.449 -3.930 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.480 9.149 -5.653 1.00 0.00 H new ATOM 147 N ASP A 11 1.619 7.006 -5.551 1.00 0.00 N ATOM 148 CA ASP A 11 3.097 7.101 -5.706 1.00 0.00 C ATOM 149 C ASP A 11 3.538 7.593 -7.116 1.00 0.00 C ATOM 150 O ASP A 11 2.769 7.607 -8.081 1.00 0.00 O ATOM 151 CB ASP A 11 3.677 5.691 -5.382 1.00 0.00 C ATOM 152 CG ASP A 11 3.769 5.388 -3.877 1.00 0.00 C ATOM 153 OD1 ASP A 11 2.709 5.248 -3.226 1.00 0.00 O ATOM 154 OD2 ASP A 11 4.895 5.290 -3.341 1.00 0.00 O ATOM 0 H ASP A 11 1.223 6.146 -5.931 1.00 0.00 H new ATOM 0 HA ASP A 11 3.486 7.854 -5.021 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.054 4.934 -5.858 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.671 5.608 -5.821 1.00 0.00 H new ATOM 159 N GLN A 12 4.826 7.982 -7.204 1.00 0.00 N ATOM 160 CA GLN A 12 5.495 8.350 -8.486 1.00 0.00 C ATOM 161 C GLN A 12 5.932 7.131 -9.366 1.00 0.00 C ATOM 162 O GLN A 12 5.821 7.232 -10.591 1.00 0.00 O ATOM 163 CB GLN A 12 6.726 9.257 -8.201 1.00 0.00 C ATOM 164 CG GLN A 12 6.386 10.667 -7.663 1.00 0.00 C ATOM 165 CD GLN A 12 7.628 11.548 -7.454 1.00 0.00 C ATOM 166 OE1 GLN A 12 8.129 12.182 -8.383 1.00 0.00 O ATOM 167 NE2 GLN A 12 8.153 11.615 -6.241 1.00 0.00 N ATOM 0 H GLN A 12 5.439 8.053 -6.392 1.00 0.00 H new ATOM 0 HA GLN A 12 4.743 8.884 -9.067 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.370 8.754 -7.479 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.301 9.364 -9.121 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.710 11.162 -8.360 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.853 10.570 -6.717 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.735 11.088 -5.474 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.976 12.194 -6.073 1.00 0.00 H new ATOM 176 N GLU A 13 6.426 6.017 -8.778 1.00 0.00 N ATOM 177 CA GLU A 13 6.875 4.813 -9.537 1.00 0.00 C ATOM 178 C GLU A 13 5.829 3.654 -9.450 1.00 0.00 C ATOM 179 O GLU A 13 4.934 3.629 -8.596 1.00 0.00 O ATOM 180 CB GLU A 13 8.252 4.328 -8.994 1.00 0.00 C ATOM 181 CG GLU A 13 9.428 5.320 -9.136 1.00 0.00 C ATOM 182 CD GLU A 13 10.743 4.743 -8.604 1.00 0.00 C ATOM 183 OE1 GLU A 13 10.999 4.845 -7.383 1.00 0.00 O ATOM 184 OE2 GLU A 13 11.526 4.183 -9.403 1.00 0.00 O ATOM 0 H GLU A 13 6.527 5.921 -7.768 1.00 0.00 H new ATOM 0 HA GLU A 13 6.973 5.095 -10.585 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.137 4.082 -7.938 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.518 3.405 -9.509 1.00 0.00 H new ATOM 0 HG2 GLU A 13 9.550 5.588 -10.186 1.00 0.00 H new ATOM 0 HG3 GLU A 13 9.193 6.238 -8.598 1.00 0.00 H new ATOM 191 N LYS A 14 6.002 2.658 -10.344 1.00 0.00 N ATOM 192 CA LYS A 14 5.232 1.382 -10.322 1.00 0.00 C ATOM 193 C LYS A 14 5.669 0.515 -9.101 1.00 0.00 C ATOM 194 O LYS A 14 6.865 0.372 -8.824 1.00 0.00 O ATOM 195 CB LYS A 14 5.454 0.665 -11.682 1.00 0.00 C ATOM 196 CG LYS A 14 4.530 -0.548 -11.927 1.00 0.00 C ATOM 197 CD LYS A 14 4.722 -1.182 -13.320 1.00 0.00 C ATOM 198 CE LYS A 14 3.764 -2.350 -13.629 1.00 0.00 C ATOM 199 NZ LYS A 14 4.099 -3.583 -12.894 1.00 0.00 N ATOM 0 H LYS A 14 6.679 2.709 -11.105 1.00 0.00 H new ATOM 0 HA LYS A 14 4.164 1.565 -10.200 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.307 1.386 -12.486 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.491 0.333 -11.738 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.719 -1.301 -11.162 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.492 -0.235 -11.817 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.589 -0.410 -14.078 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.749 -1.539 -13.404 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.745 -2.052 -13.381 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.784 -2.555 -14.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.421 -4.331 -13.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.060 -3.889 -13.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.053 -3.401 -11.871 1.00 0.00 H new ATOM 213 N CYS A 15 4.682 0.006 -8.343 1.00 0.00 N ATOM 214 CA CYS A 15 4.898 -0.453 -6.950 1.00 0.00 C ATOM 215 C CYS A 15 4.012 -1.681 -6.583 1.00 0.00 C ATOM 216 O CYS A 15 3.050 -2.036 -7.270 1.00 0.00 O ATOM 217 CB CYS A 15 4.579 0.741 -6.015 1.00 0.00 C ATOM 218 SG CYS A 15 2.810 1.079 -6.051 1.00 0.00 S ATOM 0 H CYS A 15 3.721 -0.100 -8.669 1.00 0.00 H new ATOM 0 HA CYS A 15 5.931 -0.781 -6.837 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.896 0.514 -4.997 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.135 1.623 -6.332 1.00 0.00 H new ATOM 223 N LEU A 16 4.322 -2.275 -5.419 1.00 0.00 N ATOM 224 CA LEU A 16 3.469 -3.288 -4.749 1.00 0.00 C ATOM 225 C LEU A 16 2.296 -2.584 -4.008 1.00 0.00 C ATOM 226 O LEU A 16 2.517 -1.699 -3.177 1.00 0.00 O ATOM 227 CB LEU A 16 4.321 -4.082 -3.717 1.00 0.00 C ATOM 228 CG LEU A 16 5.444 -4.997 -4.272 1.00 0.00 C ATOM 229 CD1 LEU A 16 6.388 -5.429 -3.132 1.00 0.00 C ATOM 230 CD2 LEU A 16 4.886 -6.231 -5.010 1.00 0.00 C ATOM 0 H LEU A 16 5.179 -2.068 -4.906 1.00 0.00 H new ATOM 0 HA LEU A 16 3.067 -3.969 -5.499 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.777 -3.365 -3.034 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.645 -4.699 -3.126 1.00 0.00 H new ATOM 0 HG LEU A 16 6.005 -4.416 -5.005 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.172 -6.071 -3.533 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.838 -4.546 -2.678 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.822 -5.976 -2.378 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.712 -6.839 -5.379 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.279 -6.822 -4.324 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.272 -5.906 -5.850 1.00 0.00 H new ATOM 242 N CYS A 17 1.060 -3.004 -4.314 1.00 0.00 N ATOM 243 CA CYS A 17 -0.167 -2.501 -3.649 1.00 0.00 C ATOM 244 C CYS A 17 -0.691 -3.628 -2.730 1.00 0.00 C ATOM 245 O CYS A 17 -1.286 -4.599 -3.209 1.00 0.00 O ATOM 246 CB CYS A 17 -1.193 -2.085 -4.722 1.00 0.00 C ATOM 247 SG CYS A 17 -2.395 -0.979 -3.982 1.00 0.00 S ATOM 0 H CYS A 17 0.875 -3.705 -5.032 1.00 0.00 H new ATOM 0 HA CYS A 17 0.029 -1.618 -3.041 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.689 -1.592 -5.553 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.691 -2.965 -5.128 1.00 0.00 H new ATOM 252 N ASN A 18 -0.372 -3.522 -1.420 1.00 0.00 N ATOM 253 CA ASN A 18 -0.439 -4.642 -0.435 1.00 0.00 C ATOM 254 C ASN A 18 0.764 -5.601 -0.726 1.00 0.00 C ATOM 255 O ASN A 18 1.857 -5.421 -0.184 1.00 0.00 O ATOM 256 CB ASN A 18 -1.842 -5.317 -0.315 1.00 0.00 C ATOM 257 CG ASN A 18 -2.002 -6.312 0.854 1.00 0.00 C ATOM 258 OD1 ASN A 18 -1.133 -6.517 1.702 1.00 0.00 O ATOM 259 ND2 ASN A 18 -3.135 -6.977 0.892 1.00 0.00 N ATOM 0 H ASN A 18 -0.055 -2.646 -1.005 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.327 -4.254 0.577 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.594 -4.535 -0.210 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.055 -5.841 -1.247 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -3.297 -7.666 1.626 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -3.852 -6.804 0.187 1.00 0.00 H new ATOM 266 N LYS A 19 0.540 -6.576 -1.623 1.00 0.00 N ATOM 267 CA LYS A 19 1.605 -7.410 -2.244 1.00 0.00 C ATOM 268 C LYS A 19 1.264 -7.764 -3.736 1.00 0.00 C ATOM 269 O LYS A 19 1.388 -8.924 -4.146 1.00 0.00 O ATOM 270 CB LYS A 19 1.886 -8.648 -1.334 1.00 0.00 C ATOM 271 CG LYS A 19 0.690 -9.587 -1.029 1.00 0.00 C ATOM 272 CD LYS A 19 1.042 -10.712 -0.034 1.00 0.00 C ATOM 273 CE LYS A 19 -0.143 -11.617 0.357 1.00 0.00 C ATOM 274 NZ LYS A 19 -1.127 -10.943 1.229 1.00 0.00 N ATOM 0 H LYS A 19 -0.396 -6.817 -1.947 1.00 0.00 H new ATOM 0 HA LYS A 19 2.535 -6.845 -2.306 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.671 -9.241 -1.803 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.283 -8.287 -0.385 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.133 -8.998 -0.625 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.338 -10.031 -1.960 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.827 -11.331 -0.469 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.454 -10.264 0.870 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.644 -11.960 -0.548 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.237 -12.503 0.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.898 -11.602 1.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.661 -10.639 2.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.515 -10.113 0.737 1.00 0.00 H new ATOM 288 N ASP A 20 0.852 -6.767 -4.558 1.00 0.00 N ATOM 289 CA ASP A 20 0.311 -7.005 -5.926 1.00 0.00 C ATOM 290 C ASP A 20 0.754 -5.836 -6.847 1.00 0.00 C ATOM 291 O ASP A 20 0.415 -4.677 -6.592 1.00 0.00 O ATOM 292 CB ASP A 20 -1.243 -7.088 -5.901 1.00 0.00 C ATOM 293 CG ASP A 20 -1.825 -8.327 -5.204 1.00 0.00 C ATOM 294 OD1 ASP A 20 -1.908 -9.399 -5.844 1.00 0.00 O ATOM 295 OD2 ASP A 20 -2.191 -8.232 -4.011 1.00 0.00 O ATOM 0 H ASP A 20 0.884 -5.781 -4.297 1.00 0.00 H new ATOM 0 HA ASP A 20 0.697 -7.952 -6.302 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.630 -6.198 -5.405 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.608 -7.065 -6.928 1.00 0.00 H new ATOM 300 N GLU A 21 1.466 -6.143 -7.950 1.00 0.00 N ATOM 301 CA GLU A 21 2.011 -5.125 -8.894 1.00 0.00 C ATOM 302 C GLU A 21 0.933 -4.195 -9.538 1.00 0.00 C ATOM 303 O GLU A 21 -0.117 -4.657 -9.997 1.00 0.00 O ATOM 304 CB GLU A 21 2.885 -5.837 -9.960 1.00 0.00 C ATOM 305 CG GLU A 21 2.213 -6.860 -10.905 1.00 0.00 C ATOM 306 CD GLU A 21 3.207 -7.466 -11.901 1.00 0.00 C ATOM 307 OE1 GLU A 21 3.840 -8.495 -11.575 1.00 0.00 O ATOM 308 OE2 GLU A 21 3.364 -6.913 -13.012 1.00 0.00 O ATOM 0 H GLU A 21 1.684 -7.103 -8.219 1.00 0.00 H new ATOM 0 HA GLU A 21 2.627 -4.441 -8.310 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.345 -5.067 -10.579 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.692 -6.350 -9.437 1.00 0.00 H new ATOM 0 HG2 GLU A 21 1.762 -7.657 -10.314 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.406 -6.372 -11.451 1.00 0.00 H new ATOM 315 N CYS A 22 1.196 -2.876 -9.490 1.00 0.00 N ATOM 316 CA CYS A 22 0.163 -1.829 -9.706 1.00 0.00 C ATOM 317 C CYS A 22 0.793 -0.523 -10.289 1.00 0.00 C ATOM 318 O CYS A 22 1.858 -0.128 -9.798 1.00 0.00 O ATOM 319 CB CYS A 22 -0.526 -1.510 -8.363 1.00 0.00 C ATOM 320 SG CYS A 22 -2.039 -0.599 -8.673 1.00 0.00 S ATOM 0 H CYS A 22 2.125 -2.500 -9.301 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.565 -2.207 -10.424 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.747 -2.433 -7.827 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.141 -0.925 -7.729 1.00 0.00 H new ATOM 325 N PRO A 23 0.181 0.220 -11.264 1.00 0.00 N ATOM 326 CA PRO A 23 0.740 1.502 -11.783 1.00 0.00 C ATOM 327 C PRO A 23 0.868 2.678 -10.745 1.00 0.00 C ATOM 328 O PRO A 23 0.193 2.626 -9.709 1.00 0.00 O ATOM 329 CB PRO A 23 -0.239 1.872 -12.921 1.00 0.00 C ATOM 330 CG PRO A 23 -0.995 0.593 -13.270 1.00 0.00 C ATOM 331 CD PRO A 23 -1.068 -0.169 -11.950 1.00 0.00 C ATOM 0 HA PRO A 23 1.777 1.360 -12.087 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.927 2.655 -12.603 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.300 2.254 -13.788 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -1.989 0.812 -13.659 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -0.473 0.017 -14.034 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -1.949 0.111 -11.372 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -1.121 -1.246 -12.110 1.00 0.00 H new ATOM 339 N PRO A 24 1.666 3.762 -10.985 1.00 0.00 N ATOM 340 CA PRO A 24 1.736 4.939 -10.076 1.00 0.00 C ATOM 341 C PRO A 24 0.418 5.767 -10.020 1.00 0.00 C ATOM 342 O PRO A 24 -0.144 6.121 -11.063 1.00 0.00 O ATOM 343 CB PRO A 24 2.908 5.744 -10.661 1.00 0.00 C ATOM 344 CG PRO A 24 3.067 5.311 -12.116 1.00 0.00 C ATOM 345 CD PRO A 24 2.585 3.863 -12.138 1.00 0.00 C ATOM 0 HA PRO A 24 1.879 4.650 -9.035 1.00 0.00 H new ATOM 0 HB2 PRO A 24 2.711 6.814 -10.597 1.00 0.00 H new ATOM 0 HB3 PRO A 24 3.823 5.555 -10.100 1.00 0.00 H new ATOM 0 HG2 PRO A 24 2.475 5.937 -12.783 1.00 0.00 H new ATOM 0 HG3 PRO A 24 4.104 5.389 -12.442 1.00 0.00 H new ATOM 0 HD2 PRO A 24 2.076 3.628 -13.073 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.418 3.166 -12.044 1.00 0.00 H new ATOM 353 N GLY A 25 -0.082 6.022 -8.796 1.00 0.00 N ATOM 354 CA GLY A 25 -1.438 6.604 -8.602 1.00 0.00 C ATOM 355 C GLY A 25 -2.586 5.578 -8.419 1.00 0.00 C ATOM 356 O GLY A 25 -3.392 5.722 -7.496 1.00 0.00 O ATOM 0 H GLY A 25 0.422 5.838 -7.929 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.413 7.255 -7.728 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.670 7.233 -9.461 1.00 0.00 H new ATOM 360 N GLN A 26 -2.657 4.555 -9.295 1.00 0.00 N ATOM 361 CA GLN A 26 -3.663 3.451 -9.232 1.00 0.00 C ATOM 362 C GLN A 26 -3.734 2.601 -7.920 1.00 0.00 C ATOM 363 O GLN A 26 -4.781 1.991 -7.692 1.00 0.00 O ATOM 364 CB GLN A 26 -3.424 2.522 -10.466 1.00 0.00 C ATOM 365 CG GLN A 26 -3.815 3.099 -11.852 1.00 0.00 C ATOM 366 CD GLN A 26 -5.313 3.069 -12.196 1.00 0.00 C ATOM 367 OE1 GLN A 26 -5.772 2.245 -12.986 1.00 0.00 O ATOM 368 NE2 GLN A 26 -6.106 3.966 -11.640 1.00 0.00 N ATOM 0 H GLN A 26 -2.013 4.462 -10.080 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.633 3.947 -9.240 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.367 2.255 -10.493 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -3.982 1.598 -10.311 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.471 4.132 -11.903 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.275 2.545 -12.620 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.724 4.648 -10.985 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -7.101 3.977 -11.865 1.00 0.00 H new ATOM 377 N CYS A 27 -2.697 2.572 -7.052 1.00 0.00 N ATOM 378 CA CYS A 27 -2.774 1.906 -5.726 1.00 0.00 C ATOM 379 C CYS A 27 -3.606 2.743 -4.714 1.00 0.00 C ATOM 380 O CYS A 27 -3.236 3.866 -4.351 1.00 0.00 O ATOM 381 CB CYS A 27 -1.351 1.661 -5.192 1.00 0.00 C ATOM 382 SG CYS A 27 -1.441 0.741 -3.645 1.00 0.00 S ATOM 0 H CYS A 27 -1.793 3.003 -7.245 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.283 0.950 -5.848 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.767 1.105 -5.925 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.842 2.612 -5.033 1.00 0.00 H new ATOM 387 N ARG A 28 -4.741 2.164 -4.289 1.00 0.00 N ATOM 388 CA ARG A 28 -5.748 2.844 -3.435 1.00 0.00 C ATOM 389 C ARG A 28 -5.706 2.263 -1.997 1.00 0.00 C ATOM 390 O ARG A 28 -5.549 1.053 -1.803 1.00 0.00 O ATOM 391 CB ARG A 28 -7.160 2.647 -4.050 1.00 0.00 C ATOM 392 CG ARG A 28 -7.392 3.155 -5.492 1.00 0.00 C ATOM 393 CD ARG A 28 -7.062 4.641 -5.731 1.00 0.00 C ATOM 394 NE ARG A 28 -7.247 4.967 -7.160 1.00 0.00 N ATOM 395 CZ ARG A 28 -6.902 6.137 -7.729 1.00 0.00 C ATOM 396 NH1 ARG A 28 -6.393 7.169 -7.059 1.00 0.00 N ATOM 397 NH2 ARG A 28 -7.081 6.274 -9.029 1.00 0.00 N ATOM 0 H ARG A 28 -4.994 1.205 -4.526 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.521 3.909 -3.386 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.390 1.582 -4.028 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.881 3.142 -3.400 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.790 2.553 -6.172 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.436 2.985 -5.755 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.707 5.270 -5.118 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.035 4.849 -5.430 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.666 4.255 -7.758 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.243 7.100 -6.052 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.153 8.029 -7.552 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.471 5.505 -9.574 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.829 7.149 -9.489 1.00 0.00 H new ATOM 411 N PHE A 29 -5.848 3.148 -0.994 1.00 0.00 N ATOM 412 CA PHE A 29 -5.636 2.791 0.436 1.00 0.00 C ATOM 413 C PHE A 29 -6.954 3.080 1.225 1.00 0.00 C ATOM 414 O PHE A 29 -7.141 4.225 1.653 1.00 0.00 O ATOM 415 CB PHE A 29 -4.409 3.567 1.006 1.00 0.00 C ATOM 416 CG PHE A 29 -3.042 3.043 0.529 1.00 0.00 C ATOM 417 CD1 PHE A 29 -2.514 3.448 -0.703 1.00 0.00 C ATOM 418 CD2 PHE A 29 -2.334 2.117 1.305 1.00 0.00 C ATOM 419 CE1 PHE A 29 -1.313 2.917 -1.162 1.00 0.00 C ATOM 420 CE2 PHE A 29 -1.127 1.594 0.848 1.00 0.00 C ATOM 421 CZ PHE A 29 -0.626 1.985 -0.388 1.00 0.00 C ATOM 0 H PHE A 29 -6.110 4.123 -1.140 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.407 1.730 0.540 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -4.498 4.617 0.727 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.441 3.522 2.095 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -3.042 4.177 -1.300 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -2.726 1.807 2.262 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.914 3.227 -2.117 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.581 0.886 1.453 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.300 1.564 -0.750 1.00 0.00 H new ATOM 431 N PRO A 30 -7.880 2.100 1.466 1.00 0.00 N ATOM 432 CA PRO A 30 -9.108 2.328 2.273 1.00 0.00 C ATOM 433 C PRO A 30 -8.840 2.327 3.811 1.00 0.00 C ATOM 434 O PRO A 30 -7.920 1.669 4.312 1.00 0.00 O ATOM 435 CB PRO A 30 -10.028 1.188 1.797 1.00 0.00 C ATOM 436 CG PRO A 30 -9.094 0.059 1.366 1.00 0.00 C ATOM 437 CD PRO A 30 -7.828 0.752 0.865 1.00 0.00 C ATOM 0 HA PRO A 30 -9.549 3.314 2.126 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.694 0.862 2.596 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.658 1.513 0.969 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.874 -0.609 2.199 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.547 -0.548 0.582 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.932 0.214 1.175 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -7.808 0.804 -0.224 1.00 0.00 H new ATOM 445 N ARG A 31 -9.665 3.095 4.541 1.00 0.00 N ATOM 446 CA ARG A 31 -9.422 3.436 5.970 1.00 0.00 C ATOM 447 C ARG A 31 -9.656 2.268 6.985 1.00 0.00 C ATOM 448 O ARG A 31 -10.272 1.241 6.672 1.00 0.00 O ATOM 449 CB ARG A 31 -10.252 4.714 6.307 1.00 0.00 C ATOM 450 CG ARG A 31 -11.796 4.583 6.318 1.00 0.00 C ATOM 451 CD ARG A 31 -12.506 5.920 6.595 1.00 0.00 C ATOM 452 NE ARG A 31 -13.978 5.746 6.599 1.00 0.00 N ATOM 453 CZ ARG A 31 -14.863 6.749 6.751 1.00 0.00 C ATOM 454 NH1 ARG A 31 -14.522 8.027 6.917 1.00 0.00 N ATOM 455 NH2 ARG A 31 -16.149 6.450 6.734 1.00 0.00 N ATOM 0 H ARG A 31 -10.522 3.502 4.166 1.00 0.00 H new ATOM 0 HA ARG A 31 -8.357 3.633 6.090 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -9.938 5.070 7.288 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.985 5.488 5.587 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -12.130 4.192 5.357 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -12.089 3.857 7.077 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -12.180 6.317 7.556 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -12.224 6.650 5.836 1.00 0.00 H new ATOM 0 HE ARG A 31 -14.345 4.802 6.478 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -13.538 8.294 6.934 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -15.245 8.738 7.027 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -16.446 5.482 6.608 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -16.845 7.187 6.847 1.00 0.00 H new ATOM 469 N GLY A 32 -9.140 2.457 8.216 1.00 0.00 N ATOM 470 CA GLY A 32 -9.404 1.542 9.349 1.00 0.00 C ATOM 471 C GLY A 32 -8.587 0.241 9.301 1.00 0.00 C ATOM 472 O GLY A 32 -7.354 0.275 9.228 1.00 0.00 O ATOM 0 H GLY A 32 -8.533 3.241 8.454 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.186 2.062 10.282 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.465 1.293 9.363 1.00 0.00 H new ATOM 476 N ASP A 33 -9.305 -0.892 9.324 1.00 0.00 N ATOM 477 CA ASP A 33 -8.714 -2.225 9.033 1.00 0.00 C ATOM 478 C ASP A 33 -9.235 -2.724 7.648 1.00 0.00 C ATOM 479 O ASP A 33 -9.945 -3.732 7.556 1.00 0.00 O ATOM 480 CB ASP A 33 -9.020 -3.162 10.237 1.00 0.00 C ATOM 481 CG ASP A 33 -8.268 -4.501 10.212 1.00 0.00 C ATOM 482 OD1 ASP A 33 -7.072 -4.529 10.580 1.00 0.00 O ATOM 483 OD2 ASP A 33 -8.868 -5.526 9.823 1.00 0.00 O ATOM 0 H ASP A 33 -10.301 -0.921 9.541 1.00 0.00 H new ATOM 0 HA ASP A 33 -7.629 -2.196 8.936 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -8.772 -2.638 11.160 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.091 -3.362 10.262 1.00 0.00 H new ATOM 488 N ALA A 34 -8.838 -2.013 6.572 1.00 0.00 N ATOM 489 CA ALA A 34 -9.127 -2.411 5.175 1.00 0.00 C ATOM 490 C ALA A 34 -7.809 -2.347 4.362 1.00 0.00 C ATOM 491 O ALA A 34 -7.100 -1.333 4.335 1.00 0.00 O ATOM 492 CB ALA A 34 -10.207 -1.495 4.577 1.00 0.00 C ATOM 0 H ALA A 34 -8.307 -1.145 6.646 1.00 0.00 H new ATOM 0 HA ALA A 34 -9.513 -3.430 5.142 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -10.412 -1.796 3.550 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -11.120 -1.575 5.167 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -9.856 -0.463 4.589 1.00 0.00 H new ATOM 498 N ASP A 35 -7.507 -3.471 3.699 1.00 0.00 N ATOM 499 CA ASP A 35 -6.213 -3.695 2.993 1.00 0.00 C ATOM 500 C ASP A 35 -6.092 -2.899 1.646 1.00 0.00 C ATOM 501 O ASP A 35 -7.123 -2.648 1.010 1.00 0.00 O ATOM 502 CB ASP A 35 -6.019 -5.209 2.711 1.00 0.00 C ATOM 503 CG ASP A 35 -5.793 -6.089 3.950 1.00 0.00 C ATOM 504 OD1 ASP A 35 -4.626 -6.247 4.374 1.00 0.00 O ATOM 505 OD2 ASP A 35 -6.780 -6.622 4.503 1.00 0.00 O ATOM 0 H ASP A 35 -8.148 -4.261 3.630 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.433 -3.322 3.657 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -6.897 -5.577 2.181 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -5.168 -5.330 2.041 1.00 0.00 H new ATOM 510 N PRO A 36 -4.874 -2.516 1.150 1.00 0.00 N ATOM 511 CA PRO A 36 -4.704 -1.813 -0.149 1.00 0.00 C ATOM 512 C PRO A 36 -5.112 -2.659 -1.391 1.00 0.00 C ATOM 513 O PRO A 36 -4.830 -3.861 -1.454 1.00 0.00 O ATOM 514 CB PRO A 36 -3.202 -1.458 -0.185 1.00 0.00 C ATOM 515 CG PRO A 36 -2.657 -1.718 1.220 1.00 0.00 C ATOM 516 CD PRO A 36 -3.585 -2.771 1.820 1.00 0.00 C ATOM 0 HA PRO A 36 -5.362 -0.946 -0.207 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.678 -2.066 -0.922 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -3.057 -0.416 -0.470 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -1.628 -2.075 1.183 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -2.657 -0.806 1.818 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -3.225 -3.781 1.626 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -3.667 -2.664 2.902 1.00 0.00 H new ATOM 524 N TYR A 37 -5.767 -2.008 -2.365 1.00 0.00 N ATOM 525 CA TYR A 37 -6.231 -2.668 -3.616 1.00 0.00 C ATOM 526 C TYR A 37 -5.742 -1.855 -4.845 1.00 0.00 C ATOM 527 O TYR A 37 -5.816 -0.621 -4.865 1.00 0.00 O ATOM 528 CB TYR A 37 -7.776 -2.881 -3.609 1.00 0.00 C ATOM 529 CG TYR A 37 -8.679 -1.629 -3.550 1.00 0.00 C ATOM 530 CD1 TYR A 37 -9.042 -0.961 -4.724 1.00 0.00 C ATOM 531 CD2 TYR A 37 -9.097 -1.124 -2.316 1.00 0.00 C ATOM 532 CE1 TYR A 37 -9.792 0.209 -4.662 1.00 0.00 C ATOM 533 CE2 TYR A 37 -9.855 0.042 -2.254 1.00 0.00 C ATOM 534 CZ TYR A 37 -10.201 0.710 -3.426 1.00 0.00 C ATOM 535 OH TYR A 37 -10.908 1.883 -3.361 1.00 0.00 O ATOM 0 H TYR A 37 -5.994 -1.015 -2.318 1.00 0.00 H new ATOM 0 HA TYR A 37 -5.794 -3.665 -3.680 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -8.040 -3.442 -4.506 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -8.023 -3.511 -2.755 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -8.739 -1.355 -5.683 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -8.831 -1.641 -1.406 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -10.058 0.729 -5.570 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -10.175 0.428 -1.297 1.00 0.00 H new ATOM 0 HH TYR A 37 -11.115 2.089 -2.425 1.00 0.00 H new ATOM 545 N CYS A 38 -5.301 -2.568 -5.895 1.00 0.00 N ATOM 546 CA CYS A 38 -4.952 -1.942 -7.192 1.00 0.00 C ATOM 547 C CYS A 38 -6.229 -1.714 -8.046 1.00 0.00 C ATOM 548 O CYS A 38 -6.991 -2.651 -8.314 1.00 0.00 O ATOM 549 CB CYS A 38 -3.950 -2.836 -7.943 1.00 0.00 C ATOM 550 SG CYS A 38 -3.340 -1.935 -9.372 1.00 0.00 S ATOM 0 H CYS A 38 -5.176 -3.580 -5.876 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.491 -0.971 -7.008 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.123 -3.111 -7.288 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.431 -3.763 -8.257 1.00 0.00 H new ATOM 555 N GLU A 39 -6.434 -0.460 -8.480 1.00 0.00 N ATOM 556 CA GLU A 39 -7.573 -0.079 -9.352 1.00 0.00 C ATOM 557 C GLU A 39 -7.267 -0.438 -10.829 1.00 0.00 C ATOM 558 O GLU A 39 -6.183 -0.084 -11.348 1.00 0.00 O ATOM 559 CB GLU A 39 -7.870 1.430 -9.154 1.00 0.00 C ATOM 560 CG GLU A 39 -9.176 1.918 -9.817 1.00 0.00 C ATOM 561 CD GLU A 39 -9.475 3.392 -9.537 1.00 0.00 C ATOM 562 OE1 GLU A 39 -9.939 3.714 -8.421 1.00 0.00 O ATOM 563 OE2 GLU A 39 -9.251 4.236 -10.433 1.00 0.00 O ATOM 564 OXT GLU A 39 -8.123 -1.084 -11.472 1.00 0.00 O ATOM 0 H GLU A 39 -5.822 0.320 -8.241 1.00 0.00 H new ATOM 0 HA GLU A 39 -8.467 -0.639 -9.078 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -7.919 1.641 -8.086 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -7.036 2.007 -9.555 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -9.109 1.765 -10.894 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -10.007 1.310 -9.460 1.00 0.00 H new