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= 0.327 X(o=0.33,f=-0.0033) 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=-0.23) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 51 N LEU A 4 10.503 -3.837 -7.704 1.00 0.00 N ATOM 52 CA LEU A 4 9.449 -2.844 -7.398 1.00 0.00 C ATOM 53 C LEU A 4 9.476 -2.425 -5.892 1.00 0.00 C ATOM 54 O LEU A 4 9.415 -3.320 -5.040 1.00 0.00 O ATOM 55 CB LEU A 4 8.056 -3.434 -7.743 1.00 0.00 C ATOM 56 CG LEU A 4 7.779 -3.854 -9.216 1.00 0.00 C ATOM 57 CD1 LEU A 4 6.330 -4.353 -9.322 1.00 0.00 C ATOM 58 CD2 LEU A 4 8.016 -2.737 -10.251 1.00 0.00 C ATOM 0 HA LEU A 4 9.640 -1.957 -8.003 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.900 -4.309 -7.112 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.303 -2.698 -7.459 1.00 0.00 H new ATOM 0 HG LEU A 4 8.496 -4.639 -9.457 1.00 0.00 H new ATOM 0 HD11 LEU A 4 6.122 -4.651 -10.350 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.190 -5.208 -8.661 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.648 -3.554 -9.031 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.800 -3.115 -11.250 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.361 -1.894 -10.032 1.00 0.00 H new ATOM 0 HD23 LEU A 4 9.055 -2.411 -10.203 1.00 0.00 H new ATOM 70 N PRO A 5 9.476 -1.111 -5.512 1.00 0.00 N ATOM 71 CA PRO A 5 9.225 -0.660 -4.112 1.00 0.00 C ATOM 72 C PRO A 5 7.867 -1.104 -3.481 1.00 0.00 C ATOM 73 O PRO A 5 7.043 -1.747 -4.133 1.00 0.00 O ATOM 74 CB PRO A 5 9.308 0.879 -4.256 1.00 0.00 C ATOM 75 CG PRO A 5 10.191 1.134 -5.471 1.00 0.00 C ATOM 76 CD PRO A 5 9.809 0.003 -6.421 1.00 0.00 C ATOM 0 HA PRO A 5 9.938 -1.109 -3.421 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.318 1.313 -4.394 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.733 1.333 -3.361 1.00 0.00 H new ATOM 0 HG2 PRO A 5 9.998 2.112 -5.911 1.00 0.00 H new ATOM 0 HG3 PRO A 5 11.250 1.104 -5.213 1.00 0.00 H new ATOM 0 HD2 PRO A 5 8.961 0.276 -7.050 1.00 0.00 H new ATOM 0 HD3 PRO A 5 10.631 -0.255 -7.089 1.00 0.00 H new ATOM 84 N GLN A 6 7.640 -0.730 -2.213 1.00 0.00 N ATOM 85 CA GLN A 6 6.310 -0.816 -1.564 1.00 0.00 C ATOM 86 C GLN A 6 5.567 0.541 -1.748 1.00 0.00 C ATOM 87 O GLN A 6 6.133 1.621 -1.546 1.00 0.00 O ATOM 88 CB GLN A 6 6.508 -1.194 -0.071 1.00 0.00 C ATOM 89 CG GLN A 6 5.234 -1.588 0.713 1.00 0.00 C ATOM 90 CD GLN A 6 4.539 -2.882 0.252 1.00 0.00 C ATOM 91 OE1 GLN A 6 5.166 -3.912 0.002 1.00 0.00 O ATOM 92 NE2 GLN A 6 3.223 -2.866 0.152 1.00 0.00 N ATOM 0 H GLN A 6 8.369 -0.359 -1.603 1.00 0.00 H new ATOM 0 HA GLN A 6 5.692 -1.589 -2.021 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.212 -2.025 -0.019 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.974 -0.349 0.436 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.496 -1.693 1.766 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.519 -0.769 0.643 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.706 -2.012 0.360 1.00 0.00 H new ATOM 0 HE22 GLN A 6 2.723 -3.708 -0.133 1.00 0.00 H new ATOM 101 N CYS A 7 4.279 0.451 -2.118 1.00 0.00 N ATOM 102 CA CYS A 7 3.410 1.636 -2.349 1.00 0.00 C ATOM 103 C CYS A 7 3.117 2.430 -1.040 1.00 0.00 C ATOM 104 O CYS A 7 3.056 1.868 0.060 1.00 0.00 O ATOM 105 CB CYS A 7 2.067 1.192 -2.976 1.00 0.00 C ATOM 106 SG CYS A 7 2.211 0.554 -4.657 1.00 0.00 S ATOM 0 H CYS A 7 3.804 -0.439 -2.267 1.00 0.00 H new ATOM 0 HA CYS A 7 3.952 2.296 -3.027 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.621 0.424 -2.345 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.382 2.040 -2.979 1.00 0.00 H new ATOM 111 N GLN A 8 2.920 3.748 -1.202 1.00 0.00 N ATOM 112 CA GLN A 8 2.573 4.680 -0.092 1.00 0.00 C ATOM 113 C GLN A 8 1.152 5.305 -0.265 1.00 0.00 C ATOM 114 O GLN A 8 0.401 5.346 0.715 1.00 0.00 O ATOM 115 CB GLN A 8 3.658 5.789 0.052 1.00 0.00 C ATOM 116 CG GLN A 8 5.099 5.324 0.384 1.00 0.00 C ATOM 117 CD GLN A 8 5.262 4.611 1.740 1.00 0.00 C ATOM 118 OE1 GLN A 8 5.098 5.209 2.803 1.00 0.00 O ATOM 119 NE2 GLN A 8 5.590 3.329 1.740 1.00 0.00 N ATOM 0 H GLN A 8 2.995 4.210 -2.108 1.00 0.00 H new ATOM 0 HA GLN A 8 2.550 4.094 0.827 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.690 6.354 -0.879 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.336 6.479 0.832 1.00 0.00 H new ATOM 0 HG2 GLN A 8 5.438 4.652 -0.405 1.00 0.00 H new ATOM 0 HG3 GLN A 8 5.757 6.193 0.367 1.00 0.00 H new ATOM 0 HE21 GLN A 8 5.725 2.837 0.857 1.00 0.00 H new ATOM 0 HE22 GLN A 8 5.708 2.833 2.623 1.00 0.00 H new ATOM 128 N GLY A 9 0.789 5.790 -1.470 1.00 0.00 N ATOM 129 CA GLY A 9 -0.545 6.366 -1.744 1.00 0.00 C ATOM 130 C GLY A 9 -0.445 7.359 -2.907 1.00 0.00 C ATOM 131 O GLY A 9 0.129 8.440 -2.745 1.00 0.00 O ATOM 0 H GLY A 9 1.410 5.794 -2.279 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.252 5.573 -1.989 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.925 6.869 -0.855 1.00 0.00 H new ATOM 135 N ASP A 10 -0.986 6.961 -4.075 1.00 0.00 N ATOM 136 CA ASP A 10 -0.838 7.673 -5.381 1.00 0.00 C ATOM 137 C ASP A 10 0.653 7.981 -5.742 1.00 0.00 C ATOM 138 O ASP A 10 1.183 9.057 -5.450 1.00 0.00 O ATOM 139 CB ASP A 10 -1.845 8.847 -5.557 1.00 0.00 C ATOM 140 CG ASP A 10 -1.694 10.096 -4.674 1.00 0.00 C ATOM 141 OD1 ASP A 10 -0.980 11.041 -5.079 1.00 0.00 O ATOM 142 OD2 ASP A 10 -2.295 10.139 -3.578 1.00 0.00 O ATOM 0 H ASP A 10 -1.553 6.117 -4.149 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.143 6.975 -6.161 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.795 9.171 -6.597 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.847 8.449 -5.395 1.00 0.00 H new ATOM 147 N ASP A 11 1.332 6.969 -6.306 1.00 0.00 N ATOM 148 CA ASP A 11 2.817 6.892 -6.321 1.00 0.00 C ATOM 149 C ASP A 11 3.453 7.552 -7.580 1.00 0.00 C ATOM 150 O ASP A 11 2.789 7.829 -8.585 1.00 0.00 O ATOM 151 CB ASP A 11 3.205 5.387 -6.207 1.00 0.00 C ATOM 152 CG ASP A 11 2.983 4.784 -4.810 1.00 0.00 C ATOM 153 OD1 ASP A 11 3.911 4.847 -3.975 1.00 0.00 O ATOM 154 OD2 ASP A 11 1.880 4.256 -4.544 1.00 0.00 O ATOM 0 H ASP A 11 0.877 6.180 -6.765 1.00 0.00 H new ATOM 0 HA ASP A 11 3.213 7.461 -5.480 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.625 4.818 -6.933 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.255 5.272 -6.478 1.00 0.00 H new ATOM 159 N GLN A 12 4.777 7.779 -7.496 1.00 0.00 N ATOM 160 CA GLN A 12 5.611 8.226 -8.650 1.00 0.00 C ATOM 161 C GLN A 12 5.966 7.065 -9.635 1.00 0.00 C ATOM 162 O GLN A 12 5.798 7.250 -10.844 1.00 0.00 O ATOM 163 CB GLN A 12 6.902 8.930 -8.143 1.00 0.00 C ATOM 164 CG GLN A 12 6.669 10.286 -7.434 1.00 0.00 C ATOM 165 CD GLN A 12 7.975 10.966 -6.995 1.00 0.00 C ATOM 166 OE1 GLN A 12 8.634 11.654 -7.775 1.00 0.00 O ATOM 167 NE2 GLN A 12 8.383 10.797 -5.746 1.00 0.00 N ATOM 0 H GLN A 12 5.307 7.661 -6.633 1.00 0.00 H new ATOM 0 HA GLN A 12 5.010 8.937 -9.216 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.417 8.260 -7.454 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.568 9.090 -8.991 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.127 10.952 -8.105 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.036 10.129 -6.561 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.834 10.226 -5.103 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.246 11.238 -5.427 1.00 0.00 H new ATOM 176 N GLU A 13 6.440 5.898 -9.140 1.00 0.00 N ATOM 177 CA GLU A 13 6.745 4.703 -9.972 1.00 0.00 C ATOM 178 C GLU A 13 5.795 3.502 -9.659 1.00 0.00 C ATOM 179 O GLU A 13 4.927 3.547 -8.778 1.00 0.00 O ATOM 180 CB GLU A 13 8.258 4.360 -9.822 1.00 0.00 C ATOM 181 CG GLU A 13 8.761 3.936 -8.420 1.00 0.00 C ATOM 182 CD GLU A 13 10.248 3.575 -8.419 1.00 0.00 C ATOM 183 OE1 GLU A 13 10.591 2.419 -8.753 1.00 0.00 O ATOM 184 OE2 GLU A 13 11.082 4.446 -8.084 1.00 0.00 O ATOM 0 H GLU A 13 6.624 5.755 -8.147 1.00 0.00 H new ATOM 0 HA GLU A 13 6.552 4.930 -11.020 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.491 3.556 -10.520 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.833 5.231 -10.136 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.586 4.747 -7.713 1.00 0.00 H new ATOM 0 HG3 GLU A 13 8.182 3.080 -8.072 1.00 0.00 H new ATOM 191 N LYS A 14 5.998 2.406 -10.416 1.00 0.00 N ATOM 192 CA LYS A 14 5.277 1.118 -10.222 1.00 0.00 C ATOM 193 C LYS A 14 5.766 0.412 -8.917 1.00 0.00 C ATOM 194 O LYS A 14 6.972 0.284 -8.679 1.00 0.00 O ATOM 195 CB LYS A 14 5.492 0.255 -11.497 1.00 0.00 C ATOM 196 CG LYS A 14 4.683 -1.059 -11.540 1.00 0.00 C ATOM 197 CD LYS A 14 4.840 -1.825 -12.871 1.00 0.00 C ATOM 198 CE LYS A 14 4.147 -3.200 -12.917 1.00 0.00 C ATOM 199 NZ LYS A 14 2.674 -3.127 -12.870 1.00 0.00 N ATOM 0 H LYS A 14 6.668 2.382 -11.184 1.00 0.00 H new ATOM 0 HA LYS A 14 4.207 1.280 -10.090 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.232 0.853 -12.370 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.552 0.014 -11.580 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.001 -1.701 -10.719 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.629 -0.835 -11.379 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.443 -1.208 -13.677 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.903 -1.964 -13.070 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.447 -3.717 -13.828 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.498 -3.802 -12.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.278 -4.088 -12.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.377 -2.662 -11.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.327 -2.580 -13.684 1.00 0.00 H new ATOM 213 N CYS A 15 4.807 0.005 -8.067 1.00 0.00 N ATOM 214 CA CYS A 15 5.085 -0.473 -6.688 1.00 0.00 C ATOM 215 C CYS A 15 4.055 -1.560 -6.245 1.00 0.00 C ATOM 216 O CYS A 15 3.016 -1.791 -6.873 1.00 0.00 O ATOM 217 CB CYS A 15 5.095 0.755 -5.738 1.00 0.00 C ATOM 218 SG CYS A 15 3.505 1.605 -5.756 1.00 0.00 S ATOM 0 H CYS A 15 3.816 -0.004 -8.310 1.00 0.00 H new ATOM 0 HA CYS A 15 6.061 -0.957 -6.650 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.326 0.431 -4.723 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.883 1.445 -6.040 1.00 0.00 H new ATOM 223 N LEU A 16 4.362 -2.213 -5.111 1.00 0.00 N ATOM 224 CA LEU A 16 3.521 -3.280 -4.503 1.00 0.00 C ATOM 225 C LEU A 16 2.328 -2.660 -3.723 1.00 0.00 C ATOM 226 O LEU A 16 2.521 -2.011 -2.691 1.00 0.00 O ATOM 227 CB LEU A 16 4.390 -4.125 -3.525 1.00 0.00 C ATOM 228 CG LEU A 16 5.495 -5.024 -4.142 1.00 0.00 C ATOM 229 CD1 LEU A 16 6.501 -5.448 -3.053 1.00 0.00 C ATOM 230 CD2 LEU A 16 4.904 -6.260 -4.847 1.00 0.00 C ATOM 0 H LEU A 16 5.210 -2.019 -4.578 1.00 0.00 H new ATOM 0 HA LEU A 16 3.129 -3.913 -5.299 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.866 -3.442 -2.822 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.722 -4.763 -2.947 1.00 0.00 H new ATOM 0 HG LEU A 16 6.015 -4.439 -4.901 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.272 -6.078 -3.496 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.962 -4.561 -2.619 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.981 -6.005 -2.274 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.711 -6.862 -5.264 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.343 -6.856 -4.127 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.239 -5.938 -5.649 1.00 0.00 H new ATOM 242 N CYS A 17 1.100 -2.880 -4.218 1.00 0.00 N ATOM 243 CA CYS A 17 -0.143 -2.423 -3.547 1.00 0.00 C ATOM 244 C CYS A 17 -0.688 -3.600 -2.701 1.00 0.00 C ATOM 245 O CYS A 17 -1.217 -4.571 -3.252 1.00 0.00 O ATOM 246 CB CYS A 17 -1.149 -1.937 -4.611 1.00 0.00 C ATOM 247 SG CYS A 17 -2.332 -0.831 -3.837 1.00 0.00 S ATOM 0 H CYS A 17 0.933 -3.378 -5.092 1.00 0.00 H new ATOM 0 HA CYS A 17 0.044 -1.581 -2.881 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.625 -1.423 -5.417 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.665 -2.787 -5.057 1.00 0.00 H new ATOM 252 N ASN A 18 -0.463 -3.529 -1.369 1.00 0.00 N ATOM 253 CA ASN A 18 -0.606 -4.670 -0.417 1.00 0.00 C ATOM 254 C ASN A 18 0.612 -5.632 -0.609 1.00 0.00 C ATOM 255 O ASN A 18 1.640 -5.482 0.054 1.00 0.00 O ATOM 256 CB ASN A 18 -2.015 -5.346 -0.426 1.00 0.00 C ATOM 257 CG ASN A 18 -2.265 -6.368 0.702 1.00 0.00 C ATOM 258 OD1 ASN A 18 -1.480 -6.573 1.627 1.00 0.00 O ATOM 259 ND2 ASN A 18 -3.383 -7.055 0.616 1.00 0.00 N ATOM 0 H ASN A 18 -0.172 -2.665 -0.911 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.570 -4.292 0.605 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.774 -4.566 -0.362 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.153 -5.847 -1.384 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -3.603 -7.762 1.318 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -4.030 -6.881 -0.153 1.00 0.00 H new ATOM 266 N LYS A 19 0.477 -6.587 -1.544 1.00 0.00 N ATOM 267 CA LYS A 19 1.599 -7.415 -2.066 1.00 0.00 C ATOM 268 C LYS A 19 1.401 -7.771 -3.582 1.00 0.00 C ATOM 269 O LYS A 19 1.630 -8.915 -3.988 1.00 0.00 O ATOM 270 CB LYS A 19 1.804 -8.651 -1.134 1.00 0.00 C ATOM 271 CG LYS A 19 0.608 -9.631 -0.982 1.00 0.00 C ATOM 272 CD LYS A 19 0.829 -10.773 0.035 1.00 0.00 C ATOM 273 CE LYS A 19 0.895 -10.371 1.525 1.00 0.00 C ATOM 274 NZ LYS A 19 -0.379 -9.839 2.047 1.00 0.00 N ATOM 0 H LYS A 19 -0.421 -6.816 -1.970 1.00 0.00 H new ATOM 0 HA LYS A 19 2.526 -6.842 -2.043 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.659 -9.216 -1.505 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.070 -8.286 -0.142 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.273 -9.063 -0.683 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.389 -10.069 -1.956 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.024 -11.498 -0.087 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.758 -11.282 -0.222 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.186 -11.240 2.115 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.674 -9.621 1.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.266 -9.589 3.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.649 -8.992 1.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.122 -10.561 1.952 1.00 0.00 H new ATOM 288 N ASP A 20 0.992 -6.794 -4.426 1.00 0.00 N ATOM 289 CA ASP A 20 0.519 -7.058 -5.812 1.00 0.00 C ATOM 290 C ASP A 20 0.961 -5.872 -6.708 1.00 0.00 C ATOM 291 O ASP A 20 0.608 -4.719 -6.438 1.00 0.00 O ATOM 292 CB ASP A 20 -1.031 -7.194 -5.849 1.00 0.00 C ATOM 293 CG ASP A 20 -1.596 -8.449 -5.167 1.00 0.00 C ATOM 294 OD1 ASP A 20 -1.650 -9.519 -5.812 1.00 0.00 O ATOM 295 OD2 ASP A 20 -1.979 -8.369 -3.978 1.00 0.00 O ATOM 0 H ASP A 20 0.979 -5.807 -4.171 1.00 0.00 H new ATOM 0 HA ASP A 20 0.949 -7.993 -6.173 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.468 -6.315 -5.375 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.355 -7.189 -6.890 1.00 0.00 H new ATOM 300 N GLU A 21 1.692 -6.159 -7.803 1.00 0.00 N ATOM 301 CA GLU A 21 2.252 -5.121 -8.712 1.00 0.00 C ATOM 302 C GLU A 21 1.173 -4.201 -9.366 1.00 0.00 C ATOM 303 O GLU A 21 0.161 -4.680 -9.889 1.00 0.00 O ATOM 304 CB GLU A 21 3.162 -5.807 -9.767 1.00 0.00 C ATOM 305 CG GLU A 21 2.508 -6.763 -10.794 1.00 0.00 C ATOM 306 CD GLU A 21 3.530 -7.341 -11.775 1.00 0.00 C ATOM 307 OE1 GLU A 21 3.810 -6.693 -12.809 1.00 0.00 O ATOM 308 OE2 GLU A 21 4.062 -8.444 -11.517 1.00 0.00 O ATOM 0 H GLU A 21 1.915 -7.113 -8.088 1.00 0.00 H new ATOM 0 HA GLU A 21 2.849 -4.439 -8.107 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.675 -5.022 -10.324 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.927 -6.369 -9.231 1.00 0.00 H new ATOM 0 HG2 GLU A 21 2.012 -7.578 -10.266 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.737 -6.227 -11.348 1.00 0.00 H new ATOM 315 N CYS A 22 1.390 -2.878 -9.258 1.00 0.00 N ATOM 316 CA CYS A 22 0.348 -1.860 -9.536 1.00 0.00 C ATOM 317 C CYS A 22 1.000 -0.588 -10.160 1.00 0.00 C ATOM 318 O CYS A 22 1.887 -0.022 -9.509 1.00 0.00 O ATOM 319 CB CYS A 22 -0.379 -1.498 -8.226 1.00 0.00 C ATOM 320 SG CYS A 22 -1.767 -0.408 -8.573 1.00 0.00 S ATOM 0 H CYS A 22 2.287 -2.481 -8.977 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.374 -2.265 -10.245 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.732 -2.404 -7.734 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.313 -1.011 -7.539 1.00 0.00 H new ATOM 325 N PRO A 23 0.590 -0.065 -11.356 1.00 0.00 N ATOM 326 CA PRO A 23 1.145 1.195 -11.929 1.00 0.00 C ATOM 327 C PRO A 23 0.983 2.492 -11.053 1.00 0.00 C ATOM 328 O PRO A 23 0.121 2.498 -10.165 1.00 0.00 O ATOM 329 CB PRO A 23 0.390 1.318 -13.270 1.00 0.00 C ATOM 330 CG PRO A 23 -0.059 -0.096 -13.624 1.00 0.00 C ATOM 331 CD PRO A 23 -0.351 -0.740 -12.272 1.00 0.00 C ATOM 0 HA PRO A 23 2.230 1.129 -12.010 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.465 1.988 -13.178 1.00 0.00 H new ATOM 0 HB3 PRO A 23 1.035 1.729 -14.046 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -0.944 -0.086 -14.261 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.717 -0.638 -14.165 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -1.386 -0.585 -11.969 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -0.184 -1.817 -12.296 1.00 0.00 H new ATOM 339 N PRO A 24 1.760 3.598 -11.260 1.00 0.00 N ATOM 340 CA PRO A 24 1.702 4.810 -10.397 1.00 0.00 C ATOM 341 C PRO A 24 0.351 5.582 -10.431 1.00 0.00 C ATOM 342 O PRO A 24 -0.244 5.769 -11.498 1.00 0.00 O ATOM 343 CB PRO A 24 2.871 5.660 -10.929 1.00 0.00 C ATOM 344 CG PRO A 24 3.176 5.158 -12.338 1.00 0.00 C ATOM 345 CD PRO A 24 2.817 3.677 -12.289 1.00 0.00 C ATOM 0 HA PRO A 24 1.780 4.549 -9.342 1.00 0.00 H new ATOM 0 HB2 PRO A 24 2.605 6.717 -10.944 1.00 0.00 H new ATOM 0 HB3 PRO A 24 3.745 5.561 -10.286 1.00 0.00 H new ATOM 0 HG2 PRO A 24 2.586 5.687 -13.086 1.00 0.00 H new ATOM 0 HG3 PRO A 24 4.225 5.306 -12.596 1.00 0.00 H new ATOM 0 HD2 PRO A 24 2.460 3.321 -13.255 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.679 3.066 -12.023 1.00 0.00 H new ATOM 353 N GLY A 25 -0.117 6.000 -9.241 1.00 0.00 N ATOM 354 CA GLY A 25 -1.444 6.646 -9.084 1.00 0.00 C ATOM 355 C GLY A 25 -2.578 5.727 -8.571 1.00 0.00 C ATOM 356 O GLY A 25 -3.282 6.095 -7.627 1.00 0.00 O ATOM 0 H GLY A 25 0.402 5.904 -8.368 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.341 7.485 -8.395 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.743 7.059 -10.047 1.00 0.00 H new ATOM 360 N GLN A 26 -2.760 4.553 -9.208 1.00 0.00 N ATOM 361 CA GLN A 26 -3.847 3.583 -8.887 1.00 0.00 C ATOM 362 C GLN A 26 -3.907 3.012 -7.433 1.00 0.00 C ATOM 363 O GLN A 26 -5.008 2.661 -7.004 1.00 0.00 O ATOM 364 CB GLN A 26 -3.752 2.388 -9.880 1.00 0.00 C ATOM 365 CG GLN A 26 -4.045 2.703 -11.368 1.00 0.00 C ATOM 366 CD GLN A 26 -3.820 1.531 -12.344 1.00 0.00 C ATOM 367 OE1 GLN A 26 -3.018 1.625 -13.270 1.00 0.00 O ATOM 368 NE2 GLN A 26 -4.523 0.418 -12.198 1.00 0.00 N ATOM 0 H GLN A 26 -2.156 4.241 -9.968 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.761 4.170 -8.981 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.749 1.966 -9.811 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.447 1.615 -9.551 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.080 3.034 -11.456 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.416 3.538 -11.677 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.191 0.333 -11.431 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.397 -0.354 -12.852 1.00 0.00 H new ATOM 377 N CYS A 27 -2.785 2.888 -6.685 1.00 0.00 N ATOM 378 CA CYS A 27 -2.776 2.225 -5.355 1.00 0.00 C ATOM 379 C CYS A 27 -3.465 3.084 -4.256 1.00 0.00 C ATOM 380 O CYS A 27 -2.960 4.137 -3.849 1.00 0.00 O ATOM 381 CB CYS A 27 -1.330 1.882 -4.954 1.00 0.00 C ATOM 382 SG CYS A 27 -1.363 0.874 -3.458 1.00 0.00 S ATOM 0 H CYS A 27 -1.873 3.238 -6.979 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.357 1.307 -5.440 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.833 1.343 -5.761 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.760 2.795 -4.781 1.00 0.00 H new ATOM 387 N ARG A 28 -4.631 2.598 -3.804 1.00 0.00 N ATOM 388 CA ARG A 28 -5.479 3.277 -2.792 1.00 0.00 C ATOM 389 C ARG A 28 -5.372 2.544 -1.429 1.00 0.00 C ATOM 390 O ARG A 28 -5.177 1.325 -1.372 1.00 0.00 O ATOM 391 CB ARG A 28 -6.956 3.291 -3.273 1.00 0.00 C ATOM 392 CG ARG A 28 -7.272 3.976 -4.620 1.00 0.00 C ATOM 393 CD ARG A 28 -6.758 5.421 -4.768 1.00 0.00 C ATOM 394 NE ARG A 28 -7.066 5.919 -6.126 1.00 0.00 N ATOM 395 CZ ARG A 28 -6.513 7.012 -6.686 1.00 0.00 C ATOM 396 NH1 ARG A 28 -5.654 7.815 -6.061 1.00 0.00 N ATOM 397 NH2 ARG A 28 -6.842 7.308 -7.929 1.00 0.00 N ATOM 0 H ARG A 28 -5.022 1.714 -4.129 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.133 4.303 -2.666 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.297 2.258 -3.336 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.554 3.778 -2.502 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.846 3.374 -5.422 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.353 3.977 -4.762 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.224 6.062 -4.020 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.683 5.455 -4.592 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.746 5.397 -6.678 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.378 7.617 -5.099 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.272 8.628 -6.544 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.498 6.716 -8.438 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.440 8.129 -8.381 1.00 0.00 H new ATOM 411 N PHE A 29 -5.499 3.308 -0.330 1.00 0.00 N ATOM 412 CA PHE A 29 -5.265 2.795 1.047 1.00 0.00 C ATOM 413 C PHE A 29 -6.544 3.093 1.895 1.00 0.00 C ATOM 414 O PHE A 29 -6.581 4.138 2.556 1.00 0.00 O ATOM 415 CB PHE A 29 -3.961 3.419 1.636 1.00 0.00 C ATOM 416 CG PHE A 29 -2.649 2.846 1.062 1.00 0.00 C ATOM 417 CD1 PHE A 29 -2.180 3.260 -0.191 1.00 0.00 C ATOM 418 CD2 PHE A 29 -1.928 1.880 1.774 1.00 0.00 C ATOM 419 CE1 PHE A 29 -1.033 2.694 -0.736 1.00 0.00 C ATOM 420 CE2 PHE A 29 -0.766 1.330 1.237 1.00 0.00 C ATOM 421 CZ PHE A 29 -0.324 1.736 -0.018 1.00 0.00 C ATOM 0 H PHE A 29 -5.764 4.292 -0.362 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.104 1.717 1.054 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.978 4.494 1.459 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -3.962 3.273 2.716 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.713 4.024 -0.738 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -2.275 1.559 2.745 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.693 2.997 -1.715 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.210 0.590 1.794 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.574 1.306 -0.437 1.00 0.00 H new ATOM 431 N PRO A 30 -7.601 2.223 1.931 1.00 0.00 N ATOM 432 CA PRO A 30 -8.818 2.460 2.752 1.00 0.00 C ATOM 433 C PRO A 30 -8.603 2.190 4.274 1.00 0.00 C ATOM 434 O PRO A 30 -7.782 1.359 4.682 1.00 0.00 O ATOM 435 CB PRO A 30 -9.850 1.526 2.093 1.00 0.00 C ATOM 436 CG PRO A 30 -9.041 0.392 1.467 1.00 0.00 C ATOM 437 CD PRO A 30 -7.721 1.040 1.054 1.00 0.00 C ATOM 0 HA PRO A 30 -9.136 3.503 2.757 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.557 1.143 2.829 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.431 2.055 1.338 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.879 -0.418 2.178 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.558 -0.036 0.608 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.883 0.357 1.192 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -7.730 1.325 0.002 1.00 0.00 H new ATOM 445 N ARG A 31 -9.354 2.937 5.098 1.00 0.00 N ATOM 446 CA ARG A 31 -9.092 3.067 6.558 1.00 0.00 C ATOM 447 C ARG A 31 -9.620 1.861 7.405 1.00 0.00 C ATOM 448 O ARG A 31 -10.271 0.937 6.900 1.00 0.00 O ATOM 449 CB ARG A 31 -9.701 4.431 7.017 1.00 0.00 C ATOM 450 CG ARG A 31 -8.995 5.693 6.466 1.00 0.00 C ATOM 451 CD ARG A 31 -9.626 7.005 6.978 1.00 0.00 C ATOM 452 NE ARG A 31 -8.920 8.206 6.462 1.00 0.00 N ATOM 453 CZ ARG A 31 -9.239 8.865 5.327 1.00 0.00 C ATOM 454 NH1 ARG A 31 -10.226 8.506 4.508 1.00 0.00 N ATOM 455 NH2 ARG A 31 -8.525 9.929 5.008 1.00 0.00 N ATOM 0 H ARG A 31 -10.162 3.472 4.780 1.00 0.00 H new ATOM 0 HA ARG A 31 -8.016 3.049 6.732 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -10.748 4.461 6.717 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.680 4.470 8.106 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -7.943 5.667 6.749 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.033 5.678 5.377 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.673 7.044 6.677 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.607 7.014 8.068 1.00 0.00 H new ATOM 0 HE ARG A 31 -8.134 8.560 7.007 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.795 7.687 4.723 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -10.413 9.050 3.666 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -7.760 10.229 5.612 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -8.739 10.450 4.158 1.00 0.00 H new ATOM 469 N GLY A 32 -9.288 1.874 8.713 1.00 0.00 N ATOM 470 CA GLY A 32 -9.823 0.907 9.697 1.00 0.00 C ATOM 471 C GLY A 32 -9.121 -0.460 9.639 1.00 0.00 C ATOM 472 O GLY A 32 -7.944 -0.573 9.995 1.00 0.00 O ATOM 0 H GLY A 32 -8.643 2.553 9.117 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.717 1.321 10.700 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.890 0.769 9.520 1.00 0.00 H new ATOM 476 N ASP A 33 -9.859 -1.473 9.158 1.00 0.00 N ATOM 477 CA ASP A 33 -9.271 -2.780 8.765 1.00 0.00 C ATOM 478 C ASP A 33 -9.749 -3.107 7.317 1.00 0.00 C ATOM 479 O ASP A 33 -10.587 -3.990 7.103 1.00 0.00 O ATOM 480 CB ASP A 33 -9.636 -3.839 9.843 1.00 0.00 C ATOM 481 CG ASP A 33 -8.916 -5.185 9.683 1.00 0.00 C ATOM 482 OD1 ASP A 33 -7.747 -5.301 10.114 1.00 0.00 O ATOM 483 OD2 ASP A 33 -9.516 -6.130 9.124 1.00 0.00 O ATOM 0 H ASP A 33 -10.869 -1.419 9.029 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.182 -2.767 8.731 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -9.404 -3.432 10.827 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.712 -4.011 9.815 1.00 0.00 H new ATOM 488 N ALA A 34 -9.182 -2.385 6.329 1.00 0.00 N ATOM 489 CA ALA A 34 -9.431 -2.627 4.889 1.00 0.00 C ATOM 490 C ALA A 34 -8.075 -2.560 4.139 1.00 0.00 C ATOM 491 O ALA A 34 -7.306 -1.599 4.259 1.00 0.00 O ATOM 492 CB ALA A 34 -10.425 -1.592 4.342 1.00 0.00 C ATOM 0 H ALA A 34 -8.537 -1.615 6.506 1.00 0.00 H new ATOM 0 HA ALA A 34 -9.873 -3.612 4.741 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -10.600 -1.780 3.283 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -11.367 -1.670 4.885 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -10.014 -0.590 4.470 1.00 0.00 H new ATOM 498 N ASP A 35 -7.807 -3.616 3.358 1.00 0.00 N ATOM 499 CA ASP A 35 -6.494 -3.829 2.684 1.00 0.00 C ATOM 500 C ASP A 35 -6.278 -2.902 1.434 1.00 0.00 C ATOM 501 O ASP A 35 -7.267 -2.536 0.787 1.00 0.00 O ATOM 502 CB ASP A 35 -6.347 -5.311 2.253 1.00 0.00 C ATOM 503 CG ASP A 35 -6.183 -6.316 3.403 1.00 0.00 C ATOM 504 OD1 ASP A 35 -5.043 -6.504 3.883 1.00 0.00 O ATOM 505 OD2 ASP A 35 -7.193 -6.918 3.830 1.00 0.00 O ATOM 0 H ASP A 35 -8.486 -4.353 3.168 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.730 -3.566 3.416 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -7.224 -5.591 1.670 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -5.484 -5.396 1.592 1.00 0.00 H new ATOM 510 N PRO A 36 -5.022 -2.532 1.032 1.00 0.00 N ATOM 511 CA PRO A 36 -4.761 -1.690 -0.164 1.00 0.00 C ATOM 512 C PRO A 36 -5.132 -2.367 -1.516 1.00 0.00 C ATOM 513 O PRO A 36 -4.779 -3.529 -1.749 1.00 0.00 O ATOM 514 CB PRO A 36 -3.251 -1.382 -0.082 1.00 0.00 C ATOM 515 CG PRO A 36 -2.806 -1.781 1.325 1.00 0.00 C ATOM 516 CD PRO A 36 -3.784 -2.870 1.758 1.00 0.00 C ATOM 0 HA PRO A 36 -5.388 -0.799 -0.153 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.699 -1.941 -0.837 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -3.060 -0.325 -0.265 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -1.780 -2.150 1.324 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -2.838 -0.930 2.005 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -3.422 -3.863 1.492 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -3.938 -2.865 2.837 1.00 0.00 H new ATOM 524 N TYR A 37 -5.843 -1.627 -2.384 1.00 0.00 N ATOM 525 CA TYR A 37 -6.343 -2.155 -3.684 1.00 0.00 C ATOM 526 C TYR A 37 -5.756 -1.340 -4.869 1.00 0.00 C ATOM 527 O TYR A 37 -5.715 -0.104 -4.843 1.00 0.00 O ATOM 528 CB TYR A 37 -7.900 -2.213 -3.707 1.00 0.00 C ATOM 529 CG TYR A 37 -8.688 -0.893 -3.567 1.00 0.00 C ATOM 530 CD1 TYR A 37 -9.003 -0.130 -4.696 1.00 0.00 C ATOM 531 CD2 TYR A 37 -9.086 -0.448 -2.304 1.00 0.00 C ATOM 532 CE1 TYR A 37 -9.703 1.068 -4.561 1.00 0.00 C ATOM 533 CE2 TYR A 37 -9.788 0.747 -2.168 1.00 0.00 C ATOM 534 CZ TYR A 37 -10.099 1.504 -3.297 1.00 0.00 C ATOM 535 OH TYR A 37 -10.762 2.696 -3.161 1.00 0.00 O ATOM 0 H TYR A 37 -6.091 -0.652 -2.215 1.00 0.00 H new ATOM 0 HA TYR A 37 -5.995 -3.181 -3.800 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -8.201 -2.681 -4.645 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -8.219 -2.876 -2.903 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -8.703 -0.470 -5.676 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -8.848 -1.034 -1.428 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -9.938 1.658 -5.435 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -10.091 1.087 -1.189 1.00 0.00 H new ATOM 0 HH TYR A 37 -10.967 2.850 -2.215 1.00 0.00 H new ATOM 545 N CYS A 38 -5.365 -2.058 -5.938 1.00 0.00 N ATOM 546 CA CYS A 38 -4.954 -1.438 -7.221 1.00 0.00 C ATOM 547 C CYS A 38 -6.217 -1.130 -8.072 1.00 0.00 C ATOM 548 O CYS A 38 -6.980 -2.034 -8.432 1.00 0.00 O ATOM 549 CB CYS A 38 -3.984 -2.390 -7.944 1.00 0.00 C ATOM 550 SG CYS A 38 -3.223 -1.537 -9.330 1.00 0.00 S ATOM 0 H CYS A 38 -5.323 -3.077 -5.942 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.436 -0.494 -7.050 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.217 -2.738 -7.252 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.519 -3.272 -8.296 1.00 0.00 H new ATOM 555 N GLU A 39 -6.441 0.166 -8.345 1.00 0.00 N ATOM 556 CA GLU A 39 -7.720 0.671 -8.904 1.00 0.00 C ATOM 557 C GLU A 39 -7.737 0.525 -10.446 1.00 0.00 C ATOM 558 O GLU A 39 -7.313 1.454 -11.171 1.00 0.00 O ATOM 559 CB GLU A 39 -7.902 2.130 -8.404 1.00 0.00 C ATOM 560 CG GLU A 39 -9.311 2.713 -8.646 1.00 0.00 C ATOM 561 CD GLU A 39 -9.453 4.147 -8.134 1.00 0.00 C ATOM 562 OE1 GLU A 39 -9.136 5.092 -8.889 1.00 0.00 O ATOM 563 OE2 GLU A 39 -9.883 4.337 -6.974 1.00 0.00 O ATOM 564 OXT GLU A 39 -8.186 -0.536 -10.935 1.00 0.00 O ATOM 0 H GLU A 39 -5.747 0.897 -8.187 1.00 0.00 H new ATOM 0 HA GLU A 39 -8.572 0.085 -8.559 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -7.685 2.166 -7.336 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -7.168 2.766 -8.900 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -9.531 2.689 -9.713 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -10.050 2.081 -8.154 1.00 0.00 H new