USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=2 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= 0.291 X(o=0.29,f=-0.00024) 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=-0.36) USER MOD Single : A 19 LYS NZ :NH3+ 153:sc= 0 (180deg=-0.657) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 51 N LEU A 4 10.374 -3.969 -7.567 1.00 0.00 N ATOM 52 CA LEU A 4 9.337 -2.938 -7.330 1.00 0.00 C ATOM 53 C LEU A 4 9.344 -2.464 -5.838 1.00 0.00 C ATOM 54 O LEU A 4 9.278 -3.330 -4.955 1.00 0.00 O ATOM 55 CB LEU A 4 7.937 -3.514 -7.673 1.00 0.00 C ATOM 56 CG LEU A 4 7.669 -3.983 -9.131 1.00 0.00 C ATOM 57 CD1 LEU A 4 6.229 -4.509 -9.224 1.00 0.00 C ATOM 58 CD2 LEU A 4 7.881 -2.892 -10.201 1.00 0.00 C ATOM 0 HA LEU A 4 9.558 -2.083 -7.970 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.756 -4.362 -7.013 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.196 -2.754 -7.427 1.00 0.00 H new ATOM 0 HG LEU A 4 8.402 -4.761 -9.345 1.00 0.00 H new ATOM 0 HD11 LEU A 4 6.028 -4.841 -10.242 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.102 -5.346 -8.537 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.533 -3.713 -8.958 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.672 -3.305 -11.188 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.208 -2.057 -10.007 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.913 -2.542 -10.165 1.00 0.00 H new ATOM 70 N PRO A 5 9.344 -1.138 -5.499 1.00 0.00 N ATOM 71 CA PRO A 5 9.095 -0.645 -4.113 1.00 0.00 C ATOM 72 C PRO A 5 7.754 -1.101 -3.455 1.00 0.00 C ATOM 73 O PRO A 5 6.918 -1.735 -4.099 1.00 0.00 O ATOM 74 CB PRO A 5 9.143 0.890 -4.306 1.00 0.00 C ATOM 75 CG PRO A 5 10.000 1.130 -5.545 1.00 0.00 C ATOM 76 CD PRO A 5 9.654 -0.051 -6.448 1.00 0.00 C ATOM 0 HA PRO A 5 9.825 -1.053 -3.414 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.141 1.298 -4.439 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.573 1.380 -3.433 1.00 0.00 H new ATOM 0 HG2 PRO A 5 9.762 2.082 -6.020 1.00 0.00 H new ATOM 0 HG3 PRO A 5 11.062 1.152 -5.301 1.00 0.00 H new ATOM 0 HD2 PRO A 5 8.804 0.173 -7.092 1.00 0.00 H new ATOM 0 HD3 PRO A 5 10.487 -0.314 -7.100 1.00 0.00 H new ATOM 84 N GLN A 6 7.552 -0.753 -2.175 1.00 0.00 N ATOM 85 CA GLN A 6 6.230 -0.845 -1.506 1.00 0.00 C ATOM 86 C GLN A 6 5.502 0.522 -1.644 1.00 0.00 C ATOM 87 O GLN A 6 6.092 1.597 -1.481 1.00 0.00 O ATOM 88 CB GLN A 6 6.441 -1.280 -0.033 1.00 0.00 C ATOM 89 CG GLN A 6 5.173 -1.629 0.782 1.00 0.00 C ATOM 90 CD GLN A 6 4.423 -2.899 0.335 1.00 0.00 C ATOM 91 OE1 GLN A 6 5.008 -3.956 0.098 1.00 0.00 O ATOM 92 NE2 GLN A 6 3.108 -2.834 0.236 1.00 0.00 N ATOM 0 H GLN A 6 8.293 -0.400 -1.570 1.00 0.00 H new ATOM 0 HA GLN A 6 5.594 -1.597 -1.974 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.098 -2.150 -0.027 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.968 -0.479 0.485 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.456 -1.745 1.828 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.485 -0.785 0.729 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.624 -1.958 0.433 1.00 0.00 H new ATOM 0 HE22 GLN A 6 2.576 -3.660 -0.037 1.00 0.00 H new ATOM 101 N CYS A 7 4.200 0.443 -1.953 1.00 0.00 N ATOM 102 CA CYS A 7 3.363 1.632 -2.267 1.00 0.00 C ATOM 103 C CYS A 7 3.115 2.578 -1.047 1.00 0.00 C ATOM 104 O CYS A 7 3.242 2.184 0.118 1.00 0.00 O ATOM 105 CB CYS A 7 2.008 1.162 -2.848 1.00 0.00 C ATOM 106 SG CYS A 7 2.130 0.416 -4.484 1.00 0.00 S ATOM 0 H CYS A 7 3.690 -0.439 -1.995 1.00 0.00 H new ATOM 0 HA CYS A 7 3.921 2.221 -2.995 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.562 0.441 -2.164 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.331 2.015 -2.898 1.00 0.00 H new ATOM 111 N GLN A 8 2.748 3.834 -1.360 1.00 0.00 N ATOM 112 CA GLN A 8 2.374 4.874 -0.355 1.00 0.00 C ATOM 113 C GLN A 8 0.873 5.312 -0.397 1.00 0.00 C ATOM 114 O GLN A 8 0.306 5.575 0.668 1.00 0.00 O ATOM 115 CB GLN A 8 3.341 6.093 -0.468 1.00 0.00 C ATOM 116 CG GLN A 8 3.297 6.921 -1.782 1.00 0.00 C ATOM 117 CD GLN A 8 4.371 8.014 -1.863 1.00 0.00 C ATOM 118 OE1 GLN A 8 5.512 7.764 -2.250 1.00 0.00 O ATOM 119 NE2 GLN A 8 4.039 9.247 -1.514 1.00 0.00 N ATOM 0 H GLN A 8 2.699 4.169 -2.322 1.00 0.00 H new ATOM 0 HA GLN A 8 2.487 4.410 0.625 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.131 6.767 0.362 1.00 0.00 H new ATOM 0 HB3 GLN A 8 4.359 5.729 -0.333 1.00 0.00 H new ATOM 0 HG2 GLN A 8 3.415 6.246 -2.630 1.00 0.00 H new ATOM 0 HG3 GLN A 8 2.314 7.383 -1.876 1.00 0.00 H new ATOM 0 HE21 GLN A 8 3.092 9.449 -1.194 1.00 0.00 H new ATOM 0 HE22 GLN A 8 4.730 9.995 -1.565 1.00 0.00 H new ATOM 128 N GLY A 9 0.251 5.428 -1.590 1.00 0.00 N ATOM 129 CA GLY A 9 -1.090 6.031 -1.762 1.00 0.00 C ATOM 130 C GLY A 9 -0.993 7.183 -2.773 1.00 0.00 C ATOM 131 O GLY A 9 -0.603 8.293 -2.400 1.00 0.00 O ATOM 0 H GLY A 9 0.666 5.105 -2.464 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.798 5.280 -2.113 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.463 6.399 -0.806 1.00 0.00 H new ATOM 135 N ASP A 10 -1.305 6.890 -4.054 1.00 0.00 N ATOM 136 CA ASP A 10 -1.036 7.783 -5.221 1.00 0.00 C ATOM 137 C ASP A 10 0.505 7.948 -5.420 1.00 0.00 C ATOM 138 O ASP A 10 1.129 8.850 -4.851 1.00 0.00 O ATOM 139 CB ASP A 10 -1.838 9.117 -5.162 1.00 0.00 C ATOM 140 CG ASP A 10 -1.882 9.876 -6.495 1.00 0.00 C ATOM 141 OD1 ASP A 10 -0.967 10.687 -6.762 1.00 0.00 O ATOM 142 OD2 ASP A 10 -2.830 9.660 -7.283 1.00 0.00 O ATOM 0 H ASP A 10 -1.758 6.015 -4.319 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.417 7.307 -6.125 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.858 8.902 -4.844 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.396 9.762 -4.402 1.00 0.00 H new ATOM 147 N ASP A 11 1.100 7.021 -6.188 1.00 0.00 N ATOM 148 CA ASP A 11 2.571 6.815 -6.229 1.00 0.00 C ATOM 149 C ASP A 11 3.258 7.549 -7.414 1.00 0.00 C ATOM 150 O ASP A 11 2.649 7.865 -8.442 1.00 0.00 O ATOM 151 CB ASP A 11 2.825 5.282 -6.320 1.00 0.00 C ATOM 152 CG ASP A 11 2.716 4.557 -4.976 1.00 0.00 C ATOM 153 OD1 ASP A 11 1.590 4.221 -4.550 1.00 0.00 O ATOM 154 OD2 ASP A 11 3.769 4.330 -4.341 1.00 0.00 O ATOM 0 H ASP A 11 0.582 6.390 -6.800 1.00 0.00 H new ATOM 0 HA ASP A 11 3.009 7.241 -5.326 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.110 4.845 -7.017 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.819 5.112 -6.735 1.00 0.00 H new ATOM 159 N GLN A 12 4.577 7.754 -7.251 1.00 0.00 N ATOM 160 CA GLN A 12 5.494 8.142 -8.360 1.00 0.00 C ATOM 161 C GLN A 12 5.963 6.930 -9.233 1.00 0.00 C ATOM 162 O GLN A 12 6.027 7.085 -10.456 1.00 0.00 O ATOM 163 CB GLN A 12 6.726 8.901 -7.792 1.00 0.00 C ATOM 164 CG GLN A 12 6.412 10.286 -7.178 1.00 0.00 C ATOM 165 CD GLN A 12 7.667 11.022 -6.678 1.00 0.00 C ATOM 166 OE1 GLN A 12 8.376 11.673 -7.444 1.00 0.00 O ATOM 167 NE2 GLN A 12 7.968 10.943 -5.392 1.00 0.00 N ATOM 0 H GLN A 12 5.046 7.658 -6.350 1.00 0.00 H new ATOM 0 HA GLN A 12 4.924 8.795 -9.020 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.197 8.280 -7.030 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.455 9.031 -8.592 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.910 10.902 -7.924 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.717 10.160 -6.348 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.376 10.402 -4.762 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.792 11.424 -5.031 1.00 0.00 H new ATOM 176 N GLU A 13 6.306 5.766 -8.632 1.00 0.00 N ATOM 177 CA GLU A 13 6.797 4.563 -9.368 1.00 0.00 C ATOM 178 C GLU A 13 5.777 3.384 -9.267 1.00 0.00 C ATOM 179 O GLU A 13 4.848 3.378 -8.450 1.00 0.00 O ATOM 180 CB GLU A 13 8.180 4.123 -8.800 1.00 0.00 C ATOM 181 CG GLU A 13 9.333 5.142 -8.948 1.00 0.00 C ATOM 182 CD GLU A 13 10.652 4.610 -8.383 1.00 0.00 C ATOM 183 OE1 GLU A 13 10.901 4.775 -7.168 1.00 0.00 O ATOM 184 OE2 GLU A 13 11.446 4.021 -9.150 1.00 0.00 O ATOM 0 H GLU A 13 6.252 5.628 -7.623 1.00 0.00 H new ATOM 0 HA GLU A 13 6.905 4.827 -10.420 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.059 3.894 -7.741 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.475 3.197 -9.294 1.00 0.00 H new ATOM 0 HG2 GLU A 13 9.464 5.389 -10.002 1.00 0.00 H new ATOM 0 HG3 GLU A 13 9.067 6.066 -8.435 1.00 0.00 H new ATOM 191 N LYS A 14 5.985 2.360 -10.123 1.00 0.00 N ATOM 192 CA LYS A 14 5.208 1.092 -10.084 1.00 0.00 C ATOM 193 C LYS A 14 5.653 0.261 -8.841 1.00 0.00 C ATOM 194 O LYS A 14 6.846 0.000 -8.654 1.00 0.00 O ATOM 195 CB LYS A 14 5.414 0.317 -11.415 1.00 0.00 C ATOM 196 CG LYS A 14 4.511 -0.930 -11.566 1.00 0.00 C ATOM 197 CD LYS A 14 4.671 -1.647 -12.918 1.00 0.00 C ATOM 198 CE LYS A 14 3.760 -2.882 -13.031 1.00 0.00 C ATOM 199 NZ LYS A 14 3.897 -3.536 -14.344 1.00 0.00 N ATOM 0 H LYS A 14 6.691 2.384 -10.858 1.00 0.00 H new ATOM 0 HA LYS A 14 4.142 1.295 -9.986 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.225 0.992 -12.249 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.457 0.008 -11.485 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.738 -1.632 -10.763 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.470 -0.631 -11.444 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.440 -0.952 -13.726 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.710 -1.951 -13.046 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.008 -3.592 -12.242 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.722 -2.585 -12.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.270 -4.364 -14.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.636 -2.865 -15.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.882 -3.841 -14.479 1.00 0.00 H new ATOM 213 N CYS A 15 4.687 -0.089 -7.977 1.00 0.00 N ATOM 214 CA CYS A 15 4.970 -0.589 -6.609 1.00 0.00 C ATOM 215 C CYS A 15 3.943 -1.674 -6.165 1.00 0.00 C ATOM 216 O CYS A 15 2.894 -1.895 -6.777 1.00 0.00 O ATOM 217 CB CYS A 15 4.966 0.639 -5.658 1.00 0.00 C ATOM 218 SG CYS A 15 3.355 1.444 -5.677 1.00 0.00 S ATOM 0 H CYS A 15 3.693 -0.037 -8.198 1.00 0.00 H new ATOM 0 HA CYS A 15 5.942 -1.081 -6.581 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.209 0.322 -4.644 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.737 1.346 -5.964 1.00 0.00 H new ATOM 223 N LEU A 16 4.267 -2.328 -5.038 1.00 0.00 N ATOM 224 CA LEU A 16 3.427 -3.381 -4.409 1.00 0.00 C ATOM 225 C LEU A 16 2.242 -2.744 -3.631 1.00 0.00 C ATOM 226 O LEU A 16 2.443 -2.060 -2.624 1.00 0.00 O ATOM 227 CB LEU A 16 4.304 -4.202 -3.417 1.00 0.00 C ATOM 228 CG LEU A 16 5.424 -5.097 -4.012 1.00 0.00 C ATOM 229 CD1 LEU A 16 6.407 -5.521 -2.902 1.00 0.00 C ATOM 230 CD2 LEU A 16 4.855 -6.332 -4.736 1.00 0.00 C ATOM 0 H LEU A 16 5.129 -2.144 -4.525 1.00 0.00 H new ATOM 0 HA LEU A 16 3.027 -4.028 -5.190 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.768 -3.502 -2.722 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.641 -4.840 -2.832 1.00 0.00 H new ATOM 0 HG LEU A 16 5.958 -4.508 -4.758 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.189 -6.149 -3.329 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.857 -4.634 -2.456 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.871 -6.081 -2.135 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.675 -6.929 -5.136 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.278 -6.933 -4.032 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.209 -6.010 -5.552 1.00 0.00 H new ATOM 242 N CYS A 17 1.011 -2.986 -4.107 1.00 0.00 N ATOM 243 CA CYS A 17 -0.230 -2.504 -3.451 1.00 0.00 C ATOM 244 C CYS A 17 -0.789 -3.670 -2.600 1.00 0.00 C ATOM 245 O CYS A 17 -1.383 -4.611 -3.138 1.00 0.00 O ATOM 246 CB CYS A 17 -1.215 -2.012 -4.532 1.00 0.00 C ATOM 247 SG CYS A 17 -2.316 -0.786 -3.823 1.00 0.00 S ATOM 0 H CYS A 17 0.840 -3.521 -4.958 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.048 -1.657 -2.790 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.667 -1.583 -5.371 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.791 -2.851 -4.924 1.00 0.00 H new ATOM 252 N ASN A 18 -0.490 -3.632 -1.282 1.00 0.00 N ATOM 253 CA ASN A 18 -0.573 -4.798 -0.356 1.00 0.00 C ATOM 254 C ASN A 18 0.634 -5.745 -0.664 1.00 0.00 C ATOM 255 O ASN A 18 1.719 -5.587 -0.100 1.00 0.00 O ATOM 256 CB ASN A 18 -1.977 -5.482 -0.293 1.00 0.00 C ATOM 257 CG ASN A 18 -2.155 -6.513 0.840 1.00 0.00 C ATOM 258 OD1 ASN A 18 -1.295 -6.762 1.685 1.00 0.00 O ATOM 259 ND2 ASN A 18 -3.294 -7.167 0.840 1.00 0.00 N ATOM 0 H ASN A 18 -0.178 -2.779 -0.818 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.479 -4.452 0.673 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.736 -4.708 -0.180 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.165 -5.977 -1.246 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -3.470 -7.885 1.543 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -4.003 -6.957 0.138 1.00 0.00 H new ATOM 266 N LYS A 19 0.422 -6.692 -1.593 1.00 0.00 N ATOM 267 CA LYS A 19 1.495 -7.508 -2.222 1.00 0.00 C ATOM 268 C LYS A 19 1.202 -7.782 -3.740 1.00 0.00 C ATOM 269 O LYS A 19 1.363 -8.914 -4.211 1.00 0.00 O ATOM 270 CB LYS A 19 1.729 -8.795 -1.370 1.00 0.00 C ATOM 271 CG LYS A 19 0.519 -9.753 -1.185 1.00 0.00 C ATOM 272 CD LYS A 19 0.764 -10.964 -0.256 1.00 0.00 C ATOM 273 CE LYS A 19 1.622 -12.115 -0.825 1.00 0.00 C ATOM 274 NZ LYS A 19 3.074 -11.856 -0.776 1.00 0.00 N ATOM 0 H LYS A 19 -0.510 -6.922 -1.939 1.00 0.00 H new ATOM 0 HA LYS A 19 2.432 -6.951 -2.224 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.541 -9.360 -1.828 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.072 -8.488 -0.382 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.320 -9.179 -0.791 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.219 -10.124 -2.165 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.241 -10.602 0.655 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.205 -11.373 0.032 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.406 -13.027 -0.268 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.330 -12.297 -1.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.586 -12.760 -0.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.364 -11.342 -1.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.296 -11.284 0.064 1.00 0.00 H new ATOM 288 N ASP A 20 0.788 -6.751 -4.514 1.00 0.00 N ATOM 289 CA ASP A 20 0.262 -6.927 -5.896 1.00 0.00 C ATOM 290 C ASP A 20 0.756 -5.739 -6.763 1.00 0.00 C ATOM 291 O ASP A 20 0.446 -4.581 -6.470 1.00 0.00 O ATOM 292 CB ASP A 20 -1.293 -6.965 -5.894 1.00 0.00 C ATOM 293 CG ASP A 20 -1.919 -8.201 -5.227 1.00 0.00 C ATOM 294 OD1 ASP A 20 -2.044 -9.252 -5.894 1.00 0.00 O ATOM 295 OD2 ASP A 20 -2.277 -8.123 -4.031 1.00 0.00 O ATOM 0 H ASP A 20 0.807 -5.779 -4.205 1.00 0.00 H new ATOM 0 HA ASP A 20 0.623 -7.872 -6.303 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.661 -6.073 -5.387 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.643 -6.913 -6.925 1.00 0.00 H new ATOM 300 N GLU A 21 1.488 -6.028 -7.857 1.00 0.00 N ATOM 301 CA GLU A 21 2.097 -4.991 -8.735 1.00 0.00 C ATOM 302 C GLU A 21 1.059 -4.026 -9.392 1.00 0.00 C ATOM 303 O GLU A 21 0.053 -4.467 -9.958 1.00 0.00 O ATOM 304 CB GLU A 21 3.006 -5.692 -9.780 1.00 0.00 C ATOM 305 CG GLU A 21 2.343 -6.624 -10.825 1.00 0.00 C ATOM 306 CD GLU A 21 3.362 -7.224 -11.797 1.00 0.00 C ATOM 307 OE1 GLU A 21 3.632 -6.602 -12.850 1.00 0.00 O ATOM 308 OE2 GLU A 21 3.900 -8.316 -11.513 1.00 0.00 O ATOM 0 H GLU A 21 1.677 -6.983 -8.162 1.00 0.00 H new ATOM 0 HA GLU A 21 2.702 -4.334 -8.110 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.547 -4.917 -10.322 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.747 -6.277 -9.236 1.00 0.00 H new ATOM 0 HG2 GLU A 21 1.818 -7.429 -10.310 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.595 -6.063 -11.386 1.00 0.00 H new ATOM 315 N CYS A 22 1.296 -2.711 -9.233 1.00 0.00 N ATOM 316 CA CYS A 22 0.259 -1.670 -9.459 1.00 0.00 C ATOM 317 C CYS A 22 0.897 -0.361 -10.026 1.00 0.00 C ATOM 318 O CYS A 22 1.856 0.120 -9.412 1.00 0.00 O ATOM 319 CB CYS A 22 -0.462 -1.381 -8.131 1.00 0.00 C ATOM 320 SG CYS A 22 -1.909 -0.374 -8.450 1.00 0.00 S ATOM 0 H CYS A 22 2.200 -2.336 -8.947 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.458 -2.036 -10.193 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.754 -2.315 -7.651 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.209 -0.866 -7.444 1.00 0.00 H new ATOM 325 N PRO A 23 0.411 0.280 -11.135 1.00 0.00 N ATOM 326 CA PRO A 23 1.042 1.498 -11.719 1.00 0.00 C ATOM 327 C PRO A 23 1.056 2.795 -10.834 1.00 0.00 C ATOM 328 O PRO A 23 0.264 2.870 -9.887 1.00 0.00 O ATOM 329 CB PRO A 23 0.211 1.734 -13.001 1.00 0.00 C ATOM 330 CG PRO A 23 -0.395 0.381 -13.348 1.00 0.00 C ATOM 331 CD PRO A 23 -0.682 -0.237 -11.983 1.00 0.00 C ATOM 0 HA PRO A 23 2.108 1.317 -11.860 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.565 2.480 -12.833 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.838 2.103 -13.813 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -1.304 0.488 -13.940 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.294 -0.231 -13.930 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -1.660 0.062 -11.604 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -0.676 -1.326 -12.026 1.00 0.00 H new ATOM 339 N PRO A 24 1.872 3.851 -11.142 1.00 0.00 N ATOM 340 CA PRO A 24 1.781 5.188 -10.490 1.00 0.00 C ATOM 341 C PRO A 24 0.374 5.851 -10.484 1.00 0.00 C ATOM 342 O PRO A 24 -0.285 5.933 -11.527 1.00 0.00 O ATOM 343 CB PRO A 24 2.772 6.034 -11.319 1.00 0.00 C ATOM 344 CG PRO A 24 3.791 5.041 -11.863 1.00 0.00 C ATOM 345 CD PRO A 24 2.991 3.763 -12.102 1.00 0.00 C ATOM 0 HA PRO A 24 2.002 5.104 -9.426 1.00 0.00 H new ATOM 0 HB2 PRO A 24 2.262 6.557 -12.128 1.00 0.00 H new ATOM 0 HB3 PRO A 24 3.253 6.793 -10.702 1.00 0.00 H new ATOM 0 HG2 PRO A 24 4.245 5.403 -12.785 1.00 0.00 H new ATOM 0 HG3 PRO A 24 4.601 4.875 -11.153 1.00 0.00 H new ATOM 0 HD2 PRO A 24 2.631 3.705 -13.129 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.598 2.875 -11.926 1.00 0.00 H new ATOM 353 N GLY A 25 -0.083 6.272 -9.293 1.00 0.00 N ATOM 354 CA GLY A 25 -1.472 6.757 -9.103 1.00 0.00 C ATOM 355 C GLY A 25 -2.493 5.680 -8.670 1.00 0.00 C ATOM 356 O GLY A 25 -3.218 5.886 -7.693 1.00 0.00 O ATOM 0 H GLY A 25 0.483 6.289 -8.445 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.464 7.549 -8.354 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.814 7.205 -10.036 1.00 0.00 H new ATOM 360 N GLN A 26 -2.558 4.553 -9.409 1.00 0.00 N ATOM 361 CA GLN A 26 -3.553 3.468 -9.203 1.00 0.00 C ATOM 362 C GLN A 26 -3.637 2.796 -7.795 1.00 0.00 C ATOM 363 O GLN A 26 -4.731 2.351 -7.436 1.00 0.00 O ATOM 364 CB GLN A 26 -3.334 2.392 -10.319 1.00 0.00 C ATOM 365 CG GLN A 26 -4.623 2.096 -11.105 1.00 0.00 C ATOM 366 CD GLN A 26 -4.505 0.910 -12.071 1.00 0.00 C ATOM 367 OE1 GLN A 26 -4.872 -0.220 -11.753 1.00 0.00 O ATOM 368 NE2 GLN A 26 -3.987 1.141 -13.263 1.00 0.00 N ATOM 0 H GLN A 26 -1.914 4.364 -10.177 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.521 3.965 -9.267 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.563 2.737 -11.007 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.968 1.471 -9.866 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.430 1.898 -10.399 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -4.905 2.985 -11.670 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.686 2.083 -13.515 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.887 0.378 -13.932 1.00 0.00 H new ATOM 377 N CYS A 27 -2.544 2.718 -7.001 1.00 0.00 N ATOM 378 CA CYS A 27 -2.588 2.102 -5.648 1.00 0.00 C ATOM 379 C CYS A 27 -3.297 3.017 -4.608 1.00 0.00 C ATOM 380 O CYS A 27 -2.887 4.159 -4.377 1.00 0.00 O ATOM 381 CB CYS A 27 -1.164 1.763 -5.177 1.00 0.00 C ATOM 382 SG CYS A 27 -1.249 0.888 -3.600 1.00 0.00 S ATOM 0 H CYS A 27 -1.625 3.071 -7.269 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.174 1.186 -5.724 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.660 1.147 -5.921 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.578 2.675 -5.069 1.00 0.00 H new ATOM 387 N ARG A 28 -4.366 2.476 -4.002 1.00 0.00 N ATOM 388 CA ARG A 28 -5.230 3.200 -3.031 1.00 0.00 C ATOM 389 C ARG A 28 -5.158 2.516 -1.639 1.00 0.00 C ATOM 390 O ARG A 28 -5.012 1.294 -1.538 1.00 0.00 O ATOM 391 CB ARG A 28 -6.694 3.194 -3.548 1.00 0.00 C ATOM 392 CG ARG A 28 -6.973 3.870 -4.909 1.00 0.00 C ATOM 393 CD ARG A 28 -6.551 5.347 -5.013 1.00 0.00 C ATOM 394 NE ARG A 28 -6.855 5.857 -6.368 1.00 0.00 N ATOM 395 CZ ARG A 28 -6.322 6.969 -6.909 1.00 0.00 C ATOM 396 NH1 ARG A 28 -5.478 7.777 -6.269 1.00 0.00 N ATOM 397 NH2 ARG A 28 -6.658 7.279 -8.148 1.00 0.00 N ATOM 0 H ARG A 28 -4.665 1.515 -4.168 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.881 4.228 -2.933 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.023 2.157 -3.614 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.318 3.679 -2.797 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.458 3.307 -5.687 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.040 3.799 -5.118 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.077 5.939 -4.264 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.485 5.446 -4.807 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.517 5.327 -6.934 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.200 7.568 -5.310 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.110 8.605 -6.738 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.304 6.683 -8.666 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.272 8.115 -8.587 1.00 0.00 H new ATOM 411 N PHE A 29 -5.267 3.322 -0.566 1.00 0.00 N ATOM 412 CA PHE A 29 -5.103 2.847 0.835 1.00 0.00 C ATOM 413 C PHE A 29 -6.405 3.204 1.627 1.00 0.00 C ATOM 414 O PHE A 29 -6.460 4.295 2.208 1.00 0.00 O ATOM 415 CB PHE A 29 -3.819 3.462 1.475 1.00 0.00 C ATOM 416 CG PHE A 29 -2.487 2.770 1.121 1.00 0.00 C ATOM 417 CD1 PHE A 29 -1.967 2.848 -0.176 1.00 0.00 C ATOM 418 CD2 PHE A 29 -1.763 2.083 2.104 1.00 0.00 C ATOM 419 CE1 PHE A 29 -0.757 2.241 -0.487 1.00 0.00 C ATOM 420 CE2 PHE A 29 -0.541 1.489 1.793 1.00 0.00 C ATOM 421 CZ PHE A 29 -0.040 1.571 0.497 1.00 0.00 C ATOM 0 H PHE A 29 -5.470 4.319 -0.638 1.00 0.00 H new ATOM 0 HA PHE A 29 -4.966 1.766 0.864 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.753 4.508 1.175 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -3.935 3.448 2.559 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.510 3.384 -0.940 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -2.154 2.013 3.108 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.373 2.290 -1.495 1.00 0.00 H new ATOM 0 HE2 PHE A 29 0.016 0.966 2.556 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.908 1.113 0.256 1.00 0.00 H new ATOM 431 N PRO A 30 -7.456 2.332 1.713 1.00 0.00 N ATOM 432 CA PRO A 30 -8.661 2.594 2.546 1.00 0.00 C ATOM 433 C PRO A 30 -8.423 2.369 4.073 1.00 0.00 C ATOM 434 O PRO A 30 -7.551 1.600 4.493 1.00 0.00 O ATOM 435 CB PRO A 30 -9.700 1.636 1.932 1.00 0.00 C ATOM 436 CG PRO A 30 -8.890 0.478 1.350 1.00 0.00 C ATOM 437 CD PRO A 30 -7.575 1.109 0.896 1.00 0.00 C ATOM 0 HA PRO A 30 -8.980 3.636 2.524 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.403 1.283 2.686 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.285 2.134 1.159 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.719 -0.299 2.095 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.413 0.010 0.516 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.733 0.437 1.062 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -7.592 1.342 -0.169 1.00 0.00 H new ATOM 445 N ARG A 31 -9.220 3.079 4.889 1.00 0.00 N ATOM 446 CA ARG A 31 -8.976 3.224 6.351 1.00 0.00 C ATOM 447 C ARG A 31 -9.384 1.971 7.194 1.00 0.00 C ATOM 448 O ARG A 31 -10.112 1.080 6.740 1.00 0.00 O ATOM 449 CB ARG A 31 -9.728 4.501 6.840 1.00 0.00 C ATOM 450 CG ARG A 31 -9.168 5.846 6.317 1.00 0.00 C ATOM 451 CD ARG A 31 -9.925 7.064 6.876 1.00 0.00 C ATOM 452 NE ARG A 31 -9.359 8.330 6.349 1.00 0.00 N ATOM 453 CZ ARG A 31 -9.817 9.558 6.664 1.00 0.00 C ATOM 454 NH1 ARG A 31 -10.838 9.784 7.490 1.00 0.00 N ATOM 455 NH2 ARG A 31 -9.217 10.601 6.120 1.00 0.00 N ATOM 0 H ARG A 31 -10.052 3.571 4.564 1.00 0.00 H new ATOM 0 HA ARG A 31 -7.901 3.319 6.504 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -10.773 4.422 6.542 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.708 4.518 7.930 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.114 5.924 6.585 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.222 5.858 5.228 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.980 6.995 6.610 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.870 7.062 7.965 1.00 0.00 H new ATOM 0 HE ARG A 31 -8.570 8.267 5.705 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -11.324 9.001 7.927 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -11.134 10.740 7.685 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -8.432 10.463 5.483 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -9.538 11.545 6.337 1.00 0.00 H new ATOM 469 N GLY A 32 -8.883 1.928 8.445 1.00 0.00 N ATOM 470 CA GLY A 32 -9.303 0.924 9.448 1.00 0.00 C ATOM 471 C GLY A 32 -8.639 -0.449 9.262 1.00 0.00 C ATOM 472 O GLY A 32 -7.408 -0.553 9.233 1.00 0.00 O ATOM 0 H GLY A 32 -8.180 2.583 8.789 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.069 1.299 10.444 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.385 0.804 9.398 1.00 0.00 H new ATOM 476 N ASP A 33 -9.482 -1.483 9.120 1.00 0.00 N ATOM 477 CA ASP A 33 -9.032 -2.831 8.675 1.00 0.00 C ATOM 478 C ASP A 33 -9.524 -3.085 7.214 1.00 0.00 C ATOM 479 O ASP A 33 -10.316 -3.998 6.955 1.00 0.00 O ATOM 480 CB ASP A 33 -9.512 -3.868 9.731 1.00 0.00 C ATOM 481 CG ASP A 33 -8.909 -5.271 9.566 1.00 0.00 C ATOM 482 OD1 ASP A 33 -7.743 -5.479 9.967 1.00 0.00 O ATOM 483 OD2 ASP A 33 -9.600 -6.169 9.036 1.00 0.00 O ATOM 0 H ASP A 33 -10.483 -1.421 9.305 1.00 0.00 H new ATOM 0 HA ASP A 33 -7.947 -2.920 8.625 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -9.266 -3.495 10.725 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.598 -3.945 9.679 1.00 0.00 H new ATOM 488 N ALA A 34 -9.011 -2.279 6.261 1.00 0.00 N ATOM 489 CA ALA A 34 -9.251 -2.464 4.811 1.00 0.00 C ATOM 490 C ALA A 34 -7.886 -2.399 4.081 1.00 0.00 C ATOM 491 O ALA A 34 -7.120 -1.435 4.205 1.00 0.00 O ATOM 492 CB ALA A 34 -10.224 -1.396 4.291 1.00 0.00 C ATOM 0 H ALA A 34 -8.416 -1.478 6.474 1.00 0.00 H new ATOM 0 HA ALA A 34 -9.711 -3.434 4.621 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -10.391 -1.544 3.224 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -11.173 -1.479 4.822 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -9.800 -0.406 4.458 1.00 0.00 H new ATOM 498 N ASP A 35 -7.607 -3.464 3.318 1.00 0.00 N ATOM 499 CA ASP A 35 -6.280 -3.699 2.682 1.00 0.00 C ATOM 500 C ASP A 35 -6.030 -2.802 1.419 1.00 0.00 C ATOM 501 O ASP A 35 -7.004 -2.452 0.741 1.00 0.00 O ATOM 502 CB ASP A 35 -6.134 -5.192 2.289 1.00 0.00 C ATOM 503 CG ASP A 35 -6.028 -6.174 3.467 1.00 0.00 C ATOM 504 OD1 ASP A 35 -4.908 -6.379 3.985 1.00 0.00 O ATOM 505 OD2 ASP A 35 -7.065 -6.742 3.876 1.00 0.00 O ATOM 0 H ASP A 35 -8.289 -4.195 3.117 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.531 -3.424 3.425 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -6.991 -5.475 1.677 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -5.247 -5.301 1.665 1.00 0.00 H new ATOM 510 N PRO A 36 -4.765 -2.436 1.039 1.00 0.00 N ATOM 511 CA PRO A 36 -4.486 -1.580 -0.142 1.00 0.00 C ATOM 512 C PRO A 36 -4.794 -2.268 -1.505 1.00 0.00 C ATOM 513 O PRO A 36 -4.204 -3.303 -1.835 1.00 0.00 O ATOM 514 CB PRO A 36 -2.995 -1.210 0.003 1.00 0.00 C ATOM 515 CG PRO A 36 -2.574 -1.633 1.411 1.00 0.00 C ATOM 516 CD PRO A 36 -3.544 -2.743 1.809 1.00 0.00 C ATOM 0 HA PRO A 36 -5.138 -0.706 -0.158 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.394 -1.720 -0.750 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.846 -0.140 -0.141 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -1.544 -1.989 1.423 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -2.630 -0.795 2.106 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -3.150 -3.728 1.558 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -3.736 -2.741 2.882 1.00 0.00 H new ATOM 524 N TYR A 37 -5.731 -1.687 -2.271 1.00 0.00 N ATOM 525 CA TYR A 37 -6.196 -2.257 -3.567 1.00 0.00 C ATOM 526 C TYR A 37 -5.600 -1.471 -4.768 1.00 0.00 C ATOM 527 O TYR A 37 -5.512 -0.238 -4.745 1.00 0.00 O ATOM 528 CB TYR A 37 -7.753 -2.317 -3.621 1.00 0.00 C ATOM 529 CG TYR A 37 -8.538 -0.988 -3.563 1.00 0.00 C ATOM 530 CD1 TYR A 37 -8.802 -0.262 -4.731 1.00 0.00 C ATOM 531 CD2 TYR A 37 -8.960 -0.482 -2.332 1.00 0.00 C ATOM 532 CE1 TYR A 37 -9.466 0.960 -4.663 1.00 0.00 C ATOM 533 CE2 TYR A 37 -9.628 0.738 -2.264 1.00 0.00 C ATOM 534 CZ TYR A 37 -9.882 1.459 -3.430 1.00 0.00 C ATOM 535 OH TYR A 37 -10.508 2.677 -3.361 1.00 0.00 O ATOM 0 H TYR A 37 -6.192 -0.813 -2.020 1.00 0.00 H new ATOM 0 HA TYR A 37 -5.831 -3.281 -3.642 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -8.035 -2.830 -4.541 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -8.091 -2.940 -2.793 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -8.489 -0.652 -5.689 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -8.767 -1.040 -1.428 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -9.659 1.521 -5.566 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -9.949 1.126 -1.308 1.00 0.00 H new ATOM 0 HH TYR A 37 -10.734 2.876 -2.428 1.00 0.00 H new ATOM 545 N CYS A 38 -5.278 -2.201 -5.850 1.00 0.00 N ATOM 546 CA CYS A 38 -4.953 -1.585 -7.161 1.00 0.00 C ATOM 547 C CYS A 38 -6.269 -1.323 -7.946 1.00 0.00 C ATOM 548 O CYS A 38 -7.072 -2.238 -8.164 1.00 0.00 O ATOM 549 CB CYS A 38 -3.989 -2.504 -7.931 1.00 0.00 C ATOM 550 SG CYS A 38 -3.265 -1.571 -9.281 1.00 0.00 S ATOM 0 H CYS A 38 -5.234 -3.220 -5.849 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.454 -0.626 -7.022 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.209 -2.876 -7.267 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.521 -3.374 -8.315 1.00 0.00 H new ATOM 555 N GLU A 39 -6.497 -0.053 -8.325 1.00 0.00 N ATOM 556 CA GLU A 39 -7.823 0.431 -8.789 1.00 0.00 C ATOM 557 C GLU A 39 -8.035 0.108 -10.291 1.00 0.00 C ATOM 558 O GLU A 39 -7.732 0.948 -11.168 1.00 0.00 O ATOM 559 CB GLU A 39 -7.915 1.938 -8.420 1.00 0.00 C ATOM 560 CG GLU A 39 -9.296 2.584 -8.652 1.00 0.00 C ATOM 561 CD GLU A 39 -9.332 4.057 -8.241 1.00 0.00 C ATOM 562 OE1 GLU A 39 -8.953 4.923 -9.061 1.00 0.00 O ATOM 563 OE2 GLU A 39 -9.737 4.358 -7.096 1.00 0.00 O ATOM 564 OXT GLU A 39 -8.519 -1.006 -10.591 1.00 0.00 O ATOM 0 H GLU A 39 -5.776 0.668 -8.321 1.00 0.00 H new ATOM 0 HA GLU A 39 -8.646 -0.084 -8.294 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -7.647 2.056 -7.370 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -7.173 2.485 -9.002 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -9.561 2.498 -9.706 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -10.050 2.035 -8.088 1.00 0.00 H new