USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 358 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 Set 1.1: A 15 GLN : amide:sc= 0.577 K(o=1.1,f=-3.5) USER MOD Set 1.2: A 19 GLN : amide:sc= 0.492 K(o=1.1,f=-2.7!) USER MOD Set 2.1: A 8 GLN : amide:sc= 0.728 K(o=0.78,f=0.24) USER MOD Set 2.2: A 12 CYS SG : rot 180:sc= 0.0494 USER MOD Single : A 9 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0106) USER MOD Single : A 10 GLN : amide:sc= 0.568 K(o=0.57,f=-5.1!) USER MOD Single : A 16 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00689) USER MOD Single : A 21 ASN : amide:sc= 1.18 K(o=1.2,f=-0.057) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 174:sc= -0.0119 (180deg=-0.103) USER MOD Single : A 26 SER OG : rot 180:sc= 0.0253 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 1.06 K(o=1.1,f=-0.093) USER MOD Single : A 33 GLN : amide:sc= -0.5 X(o=-0.5,f=-0.44) USER MOD Single : A 37 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0185) USER MOD Single : A 41 GLN : amide:sc= 0.583 K(o=0.58,f=-0.03) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 163:sc= 0.323 (180deg=0.159) USER MOD Single : A 47 SER OG : rot 114:sc= 1.13 USER MOD Single : A 51 SER OG : rot -19:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 73 N ASP A 5 9.427 10.383 0.815 1.00 0.00 N ATOM 74 CA ASP A 5 8.349 9.501 0.390 1.00 0.00 C ATOM 75 C ASP A 5 8.102 8.473 1.504 1.00 0.00 C ATOM 76 O ASP A 5 8.618 7.360 1.415 1.00 0.00 O ATOM 77 CB ASP A 5 8.621 8.892 -0.996 1.00 0.00 C ATOM 78 CG ASP A 5 7.360 8.248 -1.572 1.00 0.00 C ATOM 79 OD1 ASP A 5 6.601 7.609 -0.806 1.00 0.00 O ATOM 80 OD2 ASP A 5 7.104 8.448 -2.777 1.00 0.00 O ATOM 0 HA ASP A 5 7.425 10.062 0.248 1.00 0.00 H new ATOM 0 HB2 ASP A 5 8.979 9.667 -1.673 1.00 0.00 H new ATOM 0 HB3 ASP A 5 9.412 8.146 -0.920 1.00 0.00 H new ATOM 85 N PRO A 6 7.319 8.822 2.547 1.00 0.00 N ATOM 86 CA PRO A 6 7.171 8.033 3.775 1.00 0.00 C ATOM 87 C PRO A 6 6.820 6.575 3.490 1.00 0.00 C ATOM 88 O PRO A 6 7.286 5.657 4.157 1.00 0.00 O ATOM 89 CB PRO A 6 6.050 8.704 4.570 1.00 0.00 C ATOM 90 CG PRO A 6 6.042 10.138 4.048 1.00 0.00 C ATOM 91 CD PRO A 6 6.383 9.931 2.579 1.00 0.00 C ATOM 0 HA PRO A 6 8.112 8.010 4.325 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.092 8.212 4.403 1.00 0.00 H new ATOM 0 HB3 PRO A 6 6.244 8.670 5.642 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.072 10.617 4.180 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.777 10.763 4.555 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.489 9.706 1.997 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.825 10.830 2.149 1.00 0.00 H new ATOM 99 N CYS A 7 6.008 6.398 2.450 1.00 0.00 N ATOM 100 CA CYS A 7 5.342 5.180 2.083 1.00 0.00 C ATOM 101 C CYS A 7 6.125 4.345 1.081 1.00 0.00 C ATOM 102 O CYS A 7 5.758 3.198 0.822 1.00 0.00 O ATOM 103 CB CYS A 7 3.998 5.614 1.508 1.00 0.00 C ATOM 104 SG CYS A 7 2.865 6.287 2.758 1.00 0.00 S ATOM 0 H CYS A 7 5.793 7.161 1.808 1.00 0.00 H new ATOM 0 HA CYS A 7 5.234 4.530 2.951 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.166 6.366 0.738 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.526 4.760 1.022 1.00 0.00 H new ATOM 106 N GLN A 8 7.216 4.875 0.519 1.00 0.00 N ATOM 107 CA GLN A 8 8.030 4.141 -0.424 1.00 0.00 C ATOM 108 C GLN A 8 8.651 2.899 0.245 1.00 0.00 C ATOM 109 O GLN A 8 8.896 1.902 -0.437 1.00 0.00 O ATOM 110 CB GLN A 8 9.015 5.138 -1.039 1.00 0.00 C ATOM 111 CG GLN A 8 10.110 4.504 -1.879 1.00 0.00 C ATOM 112 CD GLN A 8 9.587 3.836 -3.149 1.00 0.00 C ATOM 113 OE1 GLN A 8 9.377 4.488 -4.162 1.00 0.00 O ATOM 114 NE2 GLN A 8 9.356 2.531 -3.115 1.00 0.00 N ATOM 0 H GLN A 8 7.549 5.820 0.711 1.00 0.00 H new ATOM 0 HA GLN A 8 7.450 3.718 -1.244 1.00 0.00 H new ATOM 0 HB2 GLN A 8 8.460 5.842 -1.659 1.00 0.00 H new ATOM 0 HB3 GLN A 8 9.477 5.715 -0.238 1.00 0.00 H new ATOM 0 HG2 GLN A 8 10.837 5.268 -2.152 1.00 0.00 H new ATOM 0 HG3 GLN A 8 10.637 3.763 -1.278 1.00 0.00 H new ATOM 0 HE21 GLN A 8 9.537 2.003 -2.261 1.00 0.00 H new ATOM 0 HE22 GLN A 8 8.997 2.055 -3.943 1.00 0.00 H new ATOM 123 N LYS A 9 8.821 2.917 1.575 1.00 0.00 N ATOM 124 CA LYS A 9 9.169 1.738 2.355 1.00 0.00 C ATOM 125 C LYS A 9 8.118 0.655 2.141 1.00 0.00 C ATOM 126 O LYS A 9 8.443 -0.452 1.719 1.00 0.00 O ATOM 127 CB LYS A 9 9.308 2.117 3.839 1.00 0.00 C ATOM 128 CG LYS A 9 9.895 0.986 4.702 1.00 0.00 C ATOM 129 CD LYS A 9 8.822 0.110 5.370 1.00 0.00 C ATOM 130 CE LYS A 9 9.438 -1.081 6.114 1.00 0.00 C ATOM 131 NZ LYS A 9 10.258 -0.661 7.264 1.00 0.00 N ATOM 0 H LYS A 9 8.718 3.762 2.137 1.00 0.00 H new ATOM 0 HA LYS A 9 10.129 1.342 2.024 1.00 0.00 H new ATOM 0 HB2 LYS A 9 9.945 2.998 3.924 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.329 2.393 4.230 1.00 0.00 H new ATOM 0 HG2 LYS A 9 10.532 0.357 4.080 1.00 0.00 H new ATOM 0 HG3 LYS A 9 10.531 1.420 5.473 1.00 0.00 H new ATOM 0 HD2 LYS A 9 8.243 0.714 6.068 1.00 0.00 H new ATOM 0 HD3 LYS A 9 8.128 -0.255 4.613 1.00 0.00 H new ATOM 0 HE2 LYS A 9 8.642 -1.741 6.460 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.053 -1.658 5.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 10.597 -1.502 7.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 11.072 -0.109 6.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.684 -0.075 7.904 1.00 0.00 H new ATOM 145 N GLN A 10 6.853 0.972 2.421 1.00 0.00 N ATOM 146 CA GLN A 10 5.745 0.035 2.316 1.00 0.00 C ATOM 147 C GLN A 10 5.635 -0.494 0.887 1.00 0.00 C ATOM 148 O GLN A 10 5.484 -1.696 0.713 1.00 0.00 O ATOM 149 CB GLN A 10 4.427 0.682 2.764 1.00 0.00 C ATOM 150 CG GLN A 10 4.260 0.804 4.278 1.00 0.00 C ATOM 151 CD GLN A 10 5.204 1.798 4.947 1.00 0.00 C ATOM 152 OE1 GLN A 10 5.736 2.701 4.315 1.00 0.00 O ATOM 153 NE2 GLN A 10 5.426 1.643 6.241 1.00 0.00 N ATOM 0 H GLN A 10 6.570 1.902 2.731 1.00 0.00 H new ATOM 0 HA GLN A 10 5.942 -0.804 2.983 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.357 1.676 2.323 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.597 0.098 2.366 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.233 1.098 4.494 1.00 0.00 H new ATOM 0 HG3 GLN A 10 4.411 -0.178 4.727 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.972 0.884 6.749 1.00 0.00 H new ATOM 0 HE22 GLN A 10 6.051 2.283 6.731 1.00 0.00 H new ATOM 162 N ALA A 11 5.764 0.378 -0.121 1.00 0.00 N ATOM 163 CA ALA A 11 5.807 0.007 -1.532 1.00 0.00 C ATOM 164 C ALA A 11 6.884 -1.033 -1.822 1.00 0.00 C ATOM 165 O ALA A 11 6.620 -2.008 -2.526 1.00 0.00 O ATOM 166 CB ALA A 11 6.009 1.253 -2.387 1.00 0.00 C ATOM 0 H ALA A 11 5.843 1.384 0.031 1.00 0.00 H new ATOM 0 HA ALA A 11 4.852 -0.453 -1.787 1.00 0.00 H new ATOM 0 HB1 ALA A 11 6.040 0.971 -3.439 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.184 1.946 -2.221 1.00 0.00 H new ATOM 0 HB3 ALA A 11 6.947 1.735 -2.112 1.00 0.00 H new ATOM 172 N CYS A 12 8.080 -0.854 -1.260 1.00 0.00 N ATOM 173 CA CYS A 12 9.115 -1.874 -1.338 1.00 0.00 C ATOM 174 C CYS A 12 8.649 -3.178 -0.680 1.00 0.00 C ATOM 175 O CYS A 12 8.804 -4.251 -1.265 1.00 0.00 O ATOM 176 CB CYS A 12 10.427 -1.378 -0.720 1.00 0.00 C ATOM 177 SG CYS A 12 11.151 -0.078 -1.757 1.00 0.00 S ATOM 0 H CYS A 12 8.351 -0.014 -0.749 1.00 0.00 H new ATOM 0 HA CYS A 12 9.304 -2.081 -2.391 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.243 -0.994 0.283 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.128 -2.207 -0.620 1.00 0.00 H new ATOM 0 HG CYS A 12 12.261 0.336 -1.222 1.00 0.00 H new ATOM 182 N GLU A 13 8.046 -3.100 0.513 1.00 0.00 N ATOM 183 CA GLU A 13 7.548 -4.281 1.207 1.00 0.00 C ATOM 184 C GLU A 13 6.434 -4.994 0.437 1.00 0.00 C ATOM 185 O GLU A 13 6.286 -6.196 0.635 1.00 0.00 O ATOM 186 CB GLU A 13 7.062 -3.975 2.635 1.00 0.00 C ATOM 187 CG GLU A 13 8.110 -3.363 3.573 1.00 0.00 C ATOM 188 CD GLU A 13 9.440 -4.120 3.593 1.00 0.00 C ATOM 189 OE1 GLU A 13 9.395 -5.365 3.704 1.00 0.00 O ATOM 190 OE2 GLU A 13 10.483 -3.438 3.492 1.00 0.00 O ATOM 0 H GLU A 13 7.894 -2.225 1.014 1.00 0.00 H new ATOM 0 HA GLU A 13 8.409 -4.947 1.270 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.214 -3.294 2.573 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.696 -4.900 3.081 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.294 -2.332 3.273 1.00 0.00 H new ATOM 0 HG3 GLU A 13 7.705 -3.333 4.584 1.00 0.00 H new ATOM 197 N ILE A 14 5.689 -4.330 -0.460 1.00 0.00 N ATOM 198 CA ILE A 14 4.734 -5.002 -1.331 1.00 0.00 C ATOM 199 C ILE A 14 5.456 -6.070 -2.136 1.00 0.00 C ATOM 200 O ILE A 14 5.050 -7.232 -2.132 1.00 0.00 O ATOM 201 CB ILE A 14 4.026 -4.034 -2.286 1.00 0.00 C ATOM 202 CG1 ILE A 14 3.336 -2.844 -1.628 1.00 0.00 C ATOM 203 CG2 ILE A 14 3.024 -4.781 -3.174 1.00 0.00 C ATOM 204 CD1 ILE A 14 2.230 -3.166 -0.647 1.00 0.00 C ATOM 0 H ILE A 14 5.736 -3.320 -0.596 1.00 0.00 H new ATOM 0 HA ILE A 14 3.969 -5.448 -0.696 1.00 0.00 H new ATOM 0 HB ILE A 14 4.834 -3.610 -2.882 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.092 -2.255 -1.109 1.00 0.00 H new ATOM 0 HG13 ILE A 14 2.923 -2.212 -2.414 1.00 0.00 H new ATOM 0 HG21 ILE A 14 2.534 -4.074 -3.843 1.00 0.00 H new ATOM 0 HG22 ILE A 14 3.549 -5.533 -3.762 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.276 -5.267 -2.548 1.00 0.00 H new ATOM 0 HD11 ILE A 14 1.818 -2.240 -0.247 1.00 0.00 H new ATOM 0 HD12 ILE A 14 1.443 -3.723 -1.156 1.00 0.00 H new ATOM 0 HD13 ILE A 14 2.631 -3.767 0.169 1.00 0.00 H new ATOM 216 N GLN A 15 6.519 -5.652 -2.829 1.00 0.00 N ATOM 217 CA GLN A 15 7.302 -6.541 -3.657 1.00 0.00 C ATOM 218 C GLN A 15 7.849 -7.666 -2.798 1.00 0.00 C ATOM 219 O GLN A 15 7.584 -8.828 -3.087 1.00 0.00 O ATOM 220 CB GLN A 15 8.407 -5.782 -4.412 1.00 0.00 C ATOM 221 CG GLN A 15 7.885 -5.146 -5.709 1.00 0.00 C ATOM 222 CD GLN A 15 7.379 -6.177 -6.726 1.00 0.00 C ATOM 223 OE1 GLN A 15 7.651 -7.373 -6.632 1.00 0.00 O ATOM 224 NE2 GLN A 15 6.609 -5.740 -7.715 1.00 0.00 N ATOM 0 H GLN A 15 6.851 -4.688 -2.825 1.00 0.00 H new ATOM 0 HA GLN A 15 6.665 -6.977 -4.426 1.00 0.00 H new ATOM 0 HB2 GLN A 15 8.819 -5.005 -3.767 1.00 0.00 H new ATOM 0 HB3 GLN A 15 9.222 -6.467 -4.646 1.00 0.00 H new ATOM 0 HG2 GLN A 15 7.076 -4.456 -5.468 1.00 0.00 H new ATOM 0 HG3 GLN A 15 8.682 -4.557 -6.164 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.387 -4.747 -7.788 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.239 -6.397 -8.402 1.00 0.00 H new ATOM 233 N LYS A 16 8.545 -7.358 -1.705 1.00 0.00 N ATOM 234 CA LYS A 16 9.165 -8.430 -0.939 1.00 0.00 C ATOM 235 C LYS A 16 8.123 -9.331 -0.284 1.00 0.00 C ATOM 236 O LYS A 16 8.374 -10.531 -0.186 1.00 0.00 O ATOM 237 CB LYS A 16 10.107 -7.881 0.140 1.00 0.00 C ATOM 238 CG LYS A 16 11.453 -7.362 -0.386 1.00 0.00 C ATOM 239 CD LYS A 16 11.381 -5.957 -1.001 1.00 0.00 C ATOM 240 CE LYS A 16 12.761 -5.419 -1.379 1.00 0.00 C ATOM 241 NZ LYS A 16 13.364 -6.180 -2.489 1.00 0.00 N ATOM 0 H LYS A 16 8.689 -6.415 -1.343 1.00 0.00 H new ATOM 0 HA LYS A 16 9.744 -9.019 -1.650 1.00 0.00 H new ATOM 0 HB2 LYS A 16 9.602 -7.071 0.666 1.00 0.00 H new ATOM 0 HB3 LYS A 16 10.297 -8.667 0.871 1.00 0.00 H new ATOM 0 HG2 LYS A 16 12.173 -7.353 0.433 1.00 0.00 H new ATOM 0 HG3 LYS A 16 11.831 -8.057 -1.136 1.00 0.00 H new ATOM 0 HD2 LYS A 16 10.748 -5.983 -1.888 1.00 0.00 H new ATOM 0 HD3 LYS A 16 10.909 -5.276 -0.292 1.00 0.00 H new ATOM 0 HE2 LYS A 16 12.676 -4.370 -1.662 1.00 0.00 H new ATOM 0 HE3 LYS A 16 13.418 -5.463 -0.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 14.276 -5.752 -2.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 13.516 -7.165 -2.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 12.726 -6.160 -3.310 1.00 0.00 H new ATOM 255 N CYS A 17 6.957 -8.806 0.113 1.00 0.00 N ATOM 256 CA CYS A 17 5.842 -9.644 0.524 1.00 0.00 C ATOM 257 C CYS A 17 5.506 -10.604 -0.607 1.00 0.00 C ATOM 258 O CYS A 17 5.360 -11.799 -0.365 1.00 0.00 O ATOM 259 CB CYS A 17 4.611 -8.808 0.879 1.00 0.00 C ATOM 260 SG CYS A 17 3.101 -9.772 1.185 1.00 0.00 S ATOM 0 H CYS A 17 6.769 -7.804 0.156 1.00 0.00 H new ATOM 0 HA CYS A 17 6.133 -10.197 1.417 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.834 -8.216 1.767 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.419 -8.106 0.068 1.00 0.00 H new ATOM 262 N LEU A 18 5.381 -10.090 -1.833 1.00 0.00 N ATOM 263 CA LEU A 18 5.079 -10.889 -3.000 1.00 0.00 C ATOM 264 C LEU A 18 6.137 -11.972 -3.199 1.00 0.00 C ATOM 265 O LEU A 18 5.775 -13.128 -3.403 1.00 0.00 O ATOM 266 CB LEU A 18 4.915 -9.985 -4.243 1.00 0.00 C ATOM 267 CG LEU A 18 3.472 -10.027 -4.765 1.00 0.00 C ATOM 268 CD1 LEU A 18 2.658 -8.889 -4.141 1.00 0.00 C ATOM 269 CD2 LEU A 18 3.422 -9.846 -6.289 1.00 0.00 C ATOM 0 H LEU A 18 5.490 -9.096 -2.035 1.00 0.00 H new ATOM 0 HA LEU A 18 4.129 -11.400 -2.848 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.185 -8.960 -3.990 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.599 -10.310 -5.027 1.00 0.00 H new ATOM 0 HG LEU A 18 3.060 -11.000 -4.496 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.635 -8.925 -4.516 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.651 -8.999 -3.057 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.108 -7.932 -4.406 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.386 -9.881 -6.626 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.858 -8.883 -6.556 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.987 -10.645 -6.769 1.00 0.00 H new ATOM 281 N GLN A 19 7.425 -11.628 -3.114 1.00 0.00 N ATOM 282 CA GLN A 19 8.523 -12.585 -3.159 1.00 0.00 C ATOM 283 C GLN A 19 8.381 -13.643 -2.061 1.00 0.00 C ATOM 284 O GLN A 19 8.468 -14.833 -2.354 1.00 0.00 O ATOM 285 CB GLN A 19 9.884 -11.863 -3.148 1.00 0.00 C ATOM 286 CG GLN A 19 10.304 -11.238 -4.497 1.00 0.00 C ATOM 287 CD GLN A 19 9.723 -9.854 -4.837 1.00 0.00 C ATOM 288 OE1 GLN A 19 10.324 -8.847 -4.471 1.00 0.00 O ATOM 289 NE2 GLN A 19 8.606 -9.750 -5.561 1.00 0.00 N ATOM 0 H GLN A 19 7.734 -10.661 -3.011 1.00 0.00 H new ATOM 0 HA GLN A 19 8.477 -13.128 -4.103 1.00 0.00 H new ATOM 0 HB2 GLN A 19 9.855 -11.076 -2.394 1.00 0.00 H new ATOM 0 HB3 GLN A 19 10.652 -12.572 -2.839 1.00 0.00 H new ATOM 0 HG2 GLN A 19 11.391 -11.162 -4.511 1.00 0.00 H new ATOM 0 HG3 GLN A 19 10.023 -11.928 -5.292 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.113 -10.591 -5.861 1.00 0.00 H new ATOM 0 HE22 GLN A 19 8.246 -8.830 -5.814 1.00 0.00 H new ATOM 298 N ALA A 20 8.071 -13.230 -0.830 1.00 0.00 N ATOM 299 CA ALA A 20 7.807 -14.125 0.287 1.00 0.00 C ATOM 300 C ALA A 20 6.534 -14.973 0.105 1.00 0.00 C ATOM 301 O ALA A 20 6.342 -15.924 0.860 1.00 0.00 O ATOM 302 CB ALA A 20 7.739 -13.305 1.581 1.00 0.00 C ATOM 0 H ALA A 20 7.996 -12.243 -0.582 1.00 0.00 H new ATOM 0 HA ALA A 20 8.629 -14.839 0.337 1.00 0.00 H new ATOM 0 HB1 ALA A 20 7.541 -13.969 2.423 1.00 0.00 H new ATOM 0 HB2 ALA A 20 8.689 -12.793 1.738 1.00 0.00 H new ATOM 0 HB3 ALA A 20 6.939 -12.569 1.504 1.00 0.00 H new ATOM 308 N ASN A 21 5.670 -14.660 -0.873 1.00 0.00 N ATOM 309 CA ASN A 21 4.366 -15.290 -1.061 1.00 0.00 C ATOM 310 C ASN A 21 4.206 -15.884 -2.465 1.00 0.00 C ATOM 311 O ASN A 21 3.107 -16.313 -2.802 1.00 0.00 O ATOM 312 CB ASN A 21 3.257 -14.289 -0.713 1.00 0.00 C ATOM 313 CG ASN A 21 3.120 -14.155 0.800 1.00 0.00 C ATOM 314 OD1 ASN A 21 2.456 -14.956 1.446 1.00 0.00 O ATOM 315 ND2 ASN A 21 3.759 -13.162 1.396 1.00 0.00 N ATOM 0 H ASN A 21 5.870 -13.942 -1.570 1.00 0.00 H new ATOM 0 HA ASN A 21 4.286 -16.137 -0.380 1.00 0.00 H new ATOM 0 HB2 ASN A 21 3.484 -13.317 -1.152 1.00 0.00 H new ATOM 0 HB3 ASN A 21 2.311 -14.620 -1.143 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.703 -13.055 2.409 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.308 -12.504 0.843 1.00 0.00 H new ATOM 322 N SER A 22 5.267 -15.939 -3.287 1.00 0.00 N ATOM 323 CA SER A 22 5.223 -16.494 -4.644 1.00 0.00 C ATOM 324 C SER A 22 4.195 -15.758 -5.501 1.00 0.00 C ATOM 325 O SER A 22 3.453 -16.342 -6.286 1.00 0.00 O ATOM 326 CB SER A 22 4.984 -18.002 -4.626 1.00 0.00 C ATOM 327 OG SER A 22 5.906 -18.633 -3.761 1.00 0.00 O ATOM 0 H SER A 22 6.189 -15.594 -3.022 1.00 0.00 H new ATOM 0 HA SER A 22 6.199 -16.338 -5.103 1.00 0.00 H new ATOM 0 HB2 SER A 22 3.966 -18.212 -4.299 1.00 0.00 H new ATOM 0 HB3 SER A 22 5.085 -18.405 -5.634 1.00 0.00 H new ATOM 0 HG SER A 22 5.742 -19.599 -3.756 1.00 0.00 H new ATOM 333 N TYR A 23 4.172 -14.440 -5.312 1.00 0.00 N ATOM 334 CA TYR A 23 3.490 -13.443 -6.105 1.00 0.00 C ATOM 335 C TYR A 23 1.975 -13.440 -5.954 1.00 0.00 C ATOM 336 O TYR A 23 1.259 -12.753 -6.684 1.00 0.00 O ATOM 337 CB TYR A 23 4.051 -13.485 -7.530 1.00 0.00 C ATOM 338 CG TYR A 23 5.574 -13.508 -7.563 1.00 0.00 C ATOM 339 CD1 TYR A 23 6.297 -12.763 -6.617 1.00 0.00 C ATOM 340 CD2 TYR A 23 6.274 -14.370 -8.426 1.00 0.00 C ATOM 341 CE1 TYR A 23 7.681 -12.811 -6.549 1.00 0.00 C ATOM 342 CE2 TYR A 23 7.677 -14.464 -8.345 1.00 0.00 C ATOM 343 CZ TYR A 23 8.395 -13.668 -7.417 1.00 0.00 C ATOM 344 OH TYR A 23 9.750 -13.752 -7.315 1.00 0.00 O ATOM 0 H TYR A 23 4.675 -14.016 -4.532 1.00 0.00 H new ATOM 0 HA TYR A 23 3.708 -12.449 -5.713 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.667 -14.368 -8.041 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.693 -12.616 -8.083 1.00 0.00 H new ATOM 0 HD1 TYR A 23 5.759 -12.135 -5.922 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.735 -14.961 -9.152 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.211 -12.197 -5.836 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.208 -15.146 -8.993 1.00 0.00 H new ATOM 0 HH TYR A 23 10.090 -14.385 -7.982 1.00 0.00 H new ATOM 354 N MET A 24 1.505 -14.140 -4.925 1.00 0.00 N ATOM 355 CA MET A 24 0.139 -14.128 -4.469 1.00 0.00 C ATOM 356 C MET A 24 -0.166 -12.785 -3.811 1.00 0.00 C ATOM 357 O MET A 24 -0.130 -12.644 -2.590 1.00 0.00 O ATOM 358 CB MET A 24 -0.122 -15.322 -3.537 1.00 0.00 C ATOM 359 CG MET A 24 0.164 -16.647 -4.252 1.00 0.00 C ATOM 360 SD MET A 24 -0.522 -18.110 -3.429 1.00 0.00 S ATOM 361 CE MET A 24 0.668 -18.298 -2.073 1.00 0.00 C ATOM 0 H MET A 24 2.101 -14.754 -4.370 1.00 0.00 H new ATOM 0 HA MET A 24 -0.540 -14.239 -5.314 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.506 -15.240 -2.650 1.00 0.00 H new ATOM 0 HB3 MET A 24 -1.158 -15.304 -3.197 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.238 -16.593 -5.264 1.00 0.00 H new ATOM 0 HG3 MET A 24 1.243 -16.770 -4.344 1.00 0.00 H new ATOM 0 HE1 MET A 24 0.334 -19.091 -1.404 1.00 0.00 H new ATOM 0 HE2 MET A 24 1.646 -18.554 -2.480 1.00 0.00 H new ATOM 0 HE3 MET A 24 0.740 -17.362 -1.519 1.00 0.00 H new ATOM 371 N GLU A 25 -0.510 -11.782 -4.625 1.00 0.00 N ATOM 372 CA GLU A 25 -0.960 -10.483 -4.164 1.00 0.00 C ATOM 373 C GLU A 25 -2.174 -10.594 -3.226 1.00 0.00 C ATOM 374 O GLU A 25 -2.374 -9.720 -2.385 1.00 0.00 O ATOM 375 CB GLU A 25 -1.211 -9.601 -5.396 1.00 0.00 C ATOM 376 CG GLU A 25 -1.288 -8.129 -4.996 1.00 0.00 C ATOM 377 CD GLU A 25 -1.147 -7.190 -6.194 1.00 0.00 C ATOM 378 OE1 GLU A 25 0.006 -7.013 -6.643 1.00 0.00 O ATOM 379 OE2 GLU A 25 -2.191 -6.658 -6.640 1.00 0.00 O ATOM 0 H GLU A 25 -0.480 -11.861 -5.641 1.00 0.00 H new ATOM 0 HA GLU A 25 -0.191 -10.011 -3.553 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.411 -9.745 -6.122 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -2.140 -9.901 -5.882 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -2.240 -7.940 -4.500 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.503 -7.911 -4.273 1.00 0.00 H new ATOM 386 N SER A 26 -2.924 -11.700 -3.300 1.00 0.00 N ATOM 387 CA SER A 26 -3.973 -12.106 -2.372 1.00 0.00 C ATOM 388 C SER A 26 -3.481 -12.226 -0.922 1.00 0.00 C ATOM 389 O SER A 26 -4.230 -11.921 0.002 1.00 0.00 O ATOM 390 CB SER A 26 -4.499 -13.468 -2.833 1.00 0.00 C ATOM 391 OG SER A 26 -4.753 -13.463 -4.226 1.00 0.00 O ATOM 0 H SER A 26 -2.803 -12.373 -4.057 1.00 0.00 H new ATOM 0 HA SER A 26 -4.748 -11.339 -2.379 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.772 -14.244 -2.594 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.414 -13.712 -2.293 1.00 0.00 H new ATOM 0 HG SER A 26 -5.087 -14.343 -4.501 1.00 0.00 H new ATOM 397 N LYS A 27 -2.230 -12.648 -0.707 1.00 0.00 N ATOM 398 CA LYS A 27 -1.581 -12.645 0.597 1.00 0.00 C ATOM 399 C LYS A 27 -1.198 -11.210 0.951 1.00 0.00 C ATOM 400 O LYS A 27 -1.458 -10.727 2.052 1.00 0.00 O ATOM 401 CB LYS A 27 -0.326 -13.536 0.570 1.00 0.00 C ATOM 402 CG LYS A 27 -0.592 -15.016 0.235 1.00 0.00 C ATOM 403 CD LYS A 27 -0.852 -15.855 1.488 1.00 0.00 C ATOM 404 CE LYS A 27 -1.210 -17.288 1.087 1.00 0.00 C ATOM 405 NZ LYS A 27 -1.442 -18.136 2.270 1.00 0.00 N ATOM 0 H LYS A 27 -1.634 -13.007 -1.453 1.00 0.00 H new ATOM 0 HA LYS A 27 -2.265 -13.041 1.348 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.373 -13.132 -0.162 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.163 -13.480 1.543 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.451 -15.087 -0.432 1.00 0.00 H new ATOM 0 HG3 LYS A 27 0.264 -15.424 -0.303 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.032 -15.856 2.126 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.664 -15.416 2.069 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.103 -17.280 0.462 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.405 -17.711 0.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -1.682 -19.100 1.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.581 -18.162 2.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.227 -17.745 2.829 1.00 0.00 H new ATOM 419 N CYS A 28 -0.601 -10.505 -0.016 1.00 0.00 N ATOM 420 CA CYS A 28 -0.061 -9.169 0.138 1.00 0.00 C ATOM 421 C CYS A 28 -1.144 -8.086 0.225 1.00 0.00 C ATOM 422 O CYS A 28 -0.810 -6.910 0.345 1.00 0.00 O ATOM 423 CB CYS A 28 0.995 -9.011 -0.953 1.00 0.00 C ATOM 424 SG CYS A 28 2.328 -10.216 -0.668 1.00 0.00 S ATOM 0 H CYS A 28 -0.481 -10.872 -0.960 1.00 0.00 H new ATOM 0 HA CYS A 28 0.427 -9.027 1.102 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.548 -9.169 -1.935 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.396 -7.997 -0.945 1.00 0.00 H new ATOM 426 N GLN A 29 -2.433 -8.453 0.280 1.00 0.00 N ATOM 427 CA GLN A 29 -3.500 -7.519 0.637 1.00 0.00 C ATOM 428 C GLN A 29 -3.196 -6.861 1.995 1.00 0.00 C ATOM 429 O GLN A 29 -3.522 -5.690 2.182 1.00 0.00 O ATOM 430 CB GLN A 29 -4.876 -8.207 0.692 1.00 0.00 C ATOM 431 CG GLN A 29 -5.327 -8.863 -0.620 1.00 0.00 C ATOM 432 CD GLN A 29 -5.415 -7.902 -1.800 1.00 0.00 C ATOM 433 OE1 GLN A 29 -6.409 -7.210 -1.994 1.00 0.00 O ATOM 434 NE2 GLN A 29 -4.390 -7.874 -2.635 1.00 0.00 N ATOM 0 H GLN A 29 -2.759 -9.399 0.079 1.00 0.00 H new ATOM 0 HA GLN A 29 -3.539 -6.758 -0.142 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -4.854 -8.968 1.472 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -5.622 -7.470 0.987 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -4.632 -9.665 -0.870 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.303 -9.323 -0.467 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.572 -8.456 -2.458 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.418 -7.270 -3.456 1.00 0.00 H new ATOM 443 N ALA A 30 -2.521 -7.582 2.908 1.00 0.00 N ATOM 444 CA ALA A 30 -2.045 -7.077 4.191 1.00 0.00 C ATOM 445 C ALA A 30 -1.126 -5.875 4.010 1.00 0.00 C ATOM 446 O ALA A 30 -1.340 -4.809 4.581 1.00 0.00 O ATOM 447 CB ALA A 30 -1.259 -8.180 4.912 1.00 0.00 C ATOM 0 H ALA A 30 -2.288 -8.564 2.760 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.915 -6.773 4.773 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -0.902 -7.805 5.871 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -1.908 -9.040 5.077 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.408 -8.480 4.300 1.00 0.00 H new ATOM 453 N VAL A 31 -0.060 -6.069 3.241 1.00 0.00 N ATOM 454 CA VAL A 31 0.984 -5.087 3.049 1.00 0.00 C ATOM 455 C VAL A 31 0.482 -3.954 2.141 1.00 0.00 C ATOM 456 O VAL A 31 0.909 -2.814 2.308 1.00 0.00 O ATOM 457 CB VAL A 31 2.234 -5.832 2.562 1.00 0.00 C ATOM 458 CG1 VAL A 31 2.059 -6.392 1.161 1.00 0.00 C ATOM 459 CG2 VAL A 31 3.516 -5.031 2.645 1.00 0.00 C ATOM 0 H VAL A 31 0.099 -6.935 2.725 1.00 0.00 H new ATOM 0 HA VAL A 31 1.263 -4.579 3.972 1.00 0.00 H new ATOM 0 HB VAL A 31 2.340 -6.658 3.265 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.969 -6.910 0.860 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.223 -7.091 1.150 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.859 -5.577 0.466 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.347 -5.635 2.281 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.425 -4.133 2.033 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.701 -4.747 3.681 1.00 0.00 H new ATOM 469 N ILE A 32 -0.479 -4.231 1.243 1.00 0.00 N ATOM 470 CA ILE A 32 -1.199 -3.207 0.516 1.00 0.00 C ATOM 471 C ILE A 32 -1.920 -2.358 1.558 1.00 0.00 C ATOM 472 O ILE A 32 -1.748 -1.146 1.556 1.00 0.00 O ATOM 473 CB ILE A 32 -2.121 -3.829 -0.560 1.00 0.00 C ATOM 474 CG1 ILE A 32 -1.264 -4.467 -1.682 1.00 0.00 C ATOM 475 CG2 ILE A 32 -3.092 -2.806 -1.191 1.00 0.00 C ATOM 476 CD1 ILE A 32 -2.017 -5.496 -2.525 1.00 0.00 C ATOM 0 H ILE A 32 -0.769 -5.181 1.010 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.532 -2.562 -0.056 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.723 -4.584 -0.054 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.892 -3.678 -2.336 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.393 -4.946 -1.234 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -3.711 -3.304 -1.937 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -3.730 -2.383 -0.415 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.521 -2.008 -1.667 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.351 -5.898 -3.289 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -2.365 -6.306 -1.885 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.872 -5.019 -3.004 1.00 0.00 H new ATOM 488 N GLN A 33 -2.647 -2.969 2.499 1.00 0.00 N ATOM 489 CA GLN A 33 -3.262 -2.251 3.591 1.00 0.00 C ATOM 490 C GLN A 33 -2.239 -1.443 4.388 1.00 0.00 C ATOM 491 O GLN A 33 -2.577 -0.364 4.870 1.00 0.00 O ATOM 492 CB GLN A 33 -4.028 -3.239 4.479 1.00 0.00 C ATOM 493 CG GLN A 33 -5.360 -2.659 4.931 1.00 0.00 C ATOM 494 CD GLN A 33 -6.309 -2.262 3.793 1.00 0.00 C ATOM 495 OE1 GLN A 33 -6.997 -1.256 3.881 1.00 0.00 O ATOM 496 NE2 GLN A 33 -6.364 -3.018 2.701 1.00 0.00 N ATOM 0 H GLN A 33 -2.818 -3.974 2.514 1.00 0.00 H new ATOM 0 HA GLN A 33 -3.967 -1.526 3.183 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.200 -4.166 3.931 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -3.424 -3.491 5.351 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -5.862 -3.390 5.565 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -5.167 -1.781 5.547 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -5.788 -3.857 2.632 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -6.982 -2.759 1.932 1.00 0.00 H new ATOM 505 N GLU A 34 -0.982 -1.899 4.477 1.00 0.00 N ATOM 506 CA GLU A 34 0.053 -1.110 5.106 1.00 0.00 C ATOM 507 C GLU A 34 0.408 0.130 4.269 1.00 0.00 C ATOM 508 O GLU A 34 0.478 1.225 4.827 1.00 0.00 O ATOM 509 CB GLU A 34 1.287 -1.968 5.415 1.00 0.00 C ATOM 510 CG GLU A 34 2.071 -1.188 6.464 1.00 0.00 C ATOM 511 CD GLU A 34 3.448 -1.755 6.815 1.00 0.00 C ATOM 512 OE1 GLU A 34 3.620 -2.990 6.721 1.00 0.00 O ATOM 513 OE2 GLU A 34 4.318 -0.921 7.160 1.00 0.00 O ATOM 0 H GLU A 34 -0.672 -2.803 4.121 1.00 0.00 H new ATOM 0 HA GLU A 34 -0.337 -0.745 6.056 1.00 0.00 H new ATOM 0 HB2 GLU A 34 0.999 -2.950 5.790 1.00 0.00 H new ATOM 0 HB3 GLU A 34 1.886 -2.132 4.519 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.198 -0.165 6.110 1.00 0.00 H new ATOM 0 HG3 GLU A 34 1.475 -1.139 7.375 1.00 0.00 H new ATOM 520 N LEU A 35 0.597 -0.009 2.949 1.00 0.00 N ATOM 521 CA LEU A 35 0.776 1.135 2.056 1.00 0.00 C ATOM 522 C LEU A 35 -0.405 2.084 2.200 1.00 0.00 C ATOM 523 O LEU A 35 -0.223 3.290 2.128 1.00 0.00 O ATOM 524 CB LEU A 35 0.968 0.744 0.575 1.00 0.00 C ATOM 525 CG LEU A 35 2.309 1.053 -0.090 1.00 0.00 C ATOM 526 CD1 LEU A 35 2.265 0.779 -1.595 1.00 0.00 C ATOM 527 CD2 LEU A 35 2.703 2.521 0.066 1.00 0.00 C ATOM 0 H LEU A 35 0.629 -0.913 2.477 1.00 0.00 H new ATOM 0 HA LEU A 35 1.700 1.627 2.359 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.794 -0.329 0.490 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.188 1.240 -0.003 1.00 0.00 H new ATOM 0 HG LEU A 35 3.032 0.407 0.408 1.00 0.00 H new ATOM 0 HD11 LEU A 35 3.235 1.010 -2.035 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.029 -0.271 -1.767 1.00 0.00 H new ATOM 0 HD13 LEU A 35 1.500 1.403 -2.056 1.00 0.00 H new ATOM 0 HD21 LEU A 35 3.662 2.694 -0.422 1.00 0.00 H new ATOM 0 HD22 LEU A 35 1.943 3.153 -0.394 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.785 2.765 1.125 1.00 0.00 H new ATOM 539 N ARG A 36 -1.598 1.548 2.446 1.00 0.00 N ATOM 540 CA ARG A 36 -2.840 2.290 2.550 1.00 0.00 C ATOM 541 C ARG A 36 -2.885 3.131 3.810 1.00 0.00 C ATOM 542 O ARG A 36 -3.081 4.341 3.750 1.00 0.00 O ATOM 543 CB ARG A 36 -3.995 1.281 2.509 1.00 0.00 C ATOM 544 CG ARG A 36 -5.100 1.778 1.595 1.00 0.00 C ATOM 545 CD ARG A 36 -5.865 0.629 0.930 1.00 0.00 C ATOM 546 NE ARG A 36 -5.267 0.066 -0.287 1.00 0.00 N ATOM 547 CZ ARG A 36 -5.214 0.642 -1.494 1.00 0.00 C ATOM 548 NH1 ARG A 36 -5.594 1.903 -1.664 1.00 0.00 N ATOM 549 NH2 ARG A 36 -4.765 -0.044 -2.543 1.00 0.00 N ATOM 0 H ARG A 36 -1.725 0.545 2.583 1.00 0.00 H new ATOM 0 HA ARG A 36 -2.924 2.988 1.717 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.631 0.316 2.158 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.388 1.127 3.514 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -5.795 2.390 2.169 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.671 2.419 0.825 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.977 -0.174 1.659 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -6.867 0.981 0.687 1.00 0.00 H new ATOM 0 HE ARG A 36 -4.848 -0.860 -0.204 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.932 2.446 -0.869 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.548 2.329 -2.590 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -4.461 -1.011 -2.428 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -4.726 0.397 -3.462 1.00 0.00 H new ATOM 563 N LYS A 37 -2.679 2.479 4.948 1.00 0.00 N ATOM 564 CA LYS A 37 -2.606 3.105 6.262 1.00 0.00 C ATOM 565 C LYS A 37 -1.447 4.096 6.326 1.00 0.00 C ATOM 566 O LYS A 37 -1.568 5.139 6.973 1.00 0.00 O ATOM 567 CB LYS A 37 -2.447 2.027 7.343 1.00 0.00 C ATOM 568 CG LYS A 37 -3.723 1.193 7.534 1.00 0.00 C ATOM 569 CD LYS A 37 -3.415 -0.052 8.374 1.00 0.00 C ATOM 570 CE LYS A 37 -4.647 -0.944 8.558 1.00 0.00 C ATOM 571 NZ LYS A 37 -5.694 -0.290 9.364 1.00 0.00 N ATOM 0 H LYS A 37 -2.554 1.467 4.982 1.00 0.00 H new ATOM 0 HA LYS A 37 -3.531 3.654 6.439 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -1.622 1.367 7.075 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.182 2.501 8.288 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -4.489 1.793 8.025 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.123 0.898 6.564 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -2.622 -0.625 7.894 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -3.041 0.254 9.351 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -5.053 -1.205 7.581 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -4.350 -1.876 9.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -6.479 -0.955 9.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -5.297 -0.003 10.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -6.046 0.549 8.861 1.00 0.00 H new ATOM 585 N CYS A 38 -0.342 3.789 5.636 1.00 0.00 N ATOM 586 CA CYS A 38 0.728 4.737 5.435 1.00 0.00 C ATOM 587 C CYS A 38 0.208 5.906 4.610 1.00 0.00 C ATOM 588 O CYS A 38 0.393 7.045 4.998 1.00 0.00 O ATOM 589 CB CYS A 38 1.942 4.089 4.767 1.00 0.00 C ATOM 590 SG CYS A 38 3.276 5.290 4.509 1.00 0.00 S ATOM 0 H CYS A 38 -0.178 2.878 5.209 1.00 0.00 H new ATOM 0 HA CYS A 38 1.063 5.099 6.407 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.304 3.268 5.386 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.646 3.660 3.809 1.00 0.00 H new ATOM 592 N CYS A 39 -0.433 5.648 3.474 1.00 0.00 N ATOM 593 CA CYS A 39 -0.825 6.676 2.524 1.00 0.00 C ATOM 594 C CYS A 39 -1.797 7.669 3.128 1.00 0.00 C ATOM 595 O CYS A 39 -1.580 8.878 3.085 1.00 0.00 O ATOM 596 CB CYS A 39 -1.425 5.992 1.315 1.00 0.00 C ATOM 597 SG CYS A 39 -1.983 7.051 -0.034 1.00 0.00 S ATOM 0 H CYS A 39 -0.697 4.706 3.186 1.00 0.00 H new ATOM 0 HA CYS A 39 0.054 7.252 2.234 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.685 5.298 0.917 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -2.273 5.395 1.650 1.00 0.00 H new ATOM 599 N ALA A 40 -2.843 7.130 3.747 1.00 0.00 N ATOM 600 CA ALA A 40 -3.935 7.884 4.325 1.00 0.00 C ATOM 601 C ALA A 40 -3.485 8.707 5.541 1.00 0.00 C ATOM 602 O ALA A 40 -4.297 9.429 6.119 1.00 0.00 O ATOM 603 CB ALA A 40 -5.064 6.917 4.702 1.00 0.00 C ATOM 0 H ALA A 40 -2.951 6.122 3.860 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.296 8.598 3.585 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -5.892 7.476 5.139 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.409 6.395 3.809 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.695 6.191 5.426 1.00 0.00 H new ATOM 609 N GLN A 41 -2.208 8.616 5.941 1.00 0.00 N ATOM 610 CA GLN A 41 -1.620 9.414 6.983 1.00 0.00 C ATOM 611 C GLN A 41 -1.252 10.812 6.468 1.00 0.00 C ATOM 612 O GLN A 41 -0.848 11.664 7.257 1.00 0.00 O ATOM 613 CB GLN A 41 -0.375 8.656 7.437 1.00 0.00 C ATOM 614 CG GLN A 41 -0.132 8.655 8.921 1.00 0.00 C ATOM 615 CD GLN A 41 -1.199 7.916 9.738 1.00 0.00 C ATOM 616 OE1 GLN A 41 -1.562 8.354 10.822 1.00 0.00 O ATOM 617 NE2 GLN A 41 -1.726 6.783 9.274 1.00 0.00 N ATOM 0 H GLN A 41 -1.550 7.958 5.523 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.318 9.566 7.806 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -0.454 7.623 7.097 1.00 0.00 H new ATOM 0 HB3 GLN A 41 0.495 9.089 6.943 1.00 0.00 H new ATOM 0 HG2 GLN A 41 0.839 8.199 9.117 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -0.076 9.687 9.268 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -1.427 6.414 8.371 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -2.428 6.285 9.822 1.00 0.00 H new ATOM 626 N TYR A 42 -1.358 11.034 5.151 1.00 0.00 N ATOM 627 CA TYR A 42 -0.840 12.183 4.453 1.00 0.00 C ATOM 628 C TYR A 42 -1.805 12.640 3.355 1.00 0.00 C ATOM 629 O TYR A 42 -2.655 11.860 2.923 1.00 0.00 O ATOM 630 CB TYR A 42 0.484 11.785 3.798 1.00 0.00 C ATOM 631 CG TYR A 42 1.530 11.234 4.740 1.00 0.00 C ATOM 632 CD1 TYR A 42 2.393 12.085 5.447 1.00 0.00 C ATOM 633 CD2 TYR A 42 1.622 9.850 4.920 1.00 0.00 C ATOM 634 CE1 TYR A 42 3.371 11.541 6.295 1.00 0.00 C ATOM 635 CE2 TYR A 42 2.612 9.285 5.734 1.00 0.00 C ATOM 636 CZ TYR A 42 3.486 10.137 6.450 1.00 0.00 C ATOM 637 OH TYR A 42 4.409 9.625 7.310 1.00 0.00 O ATOM 0 H TYR A 42 -1.831 10.378 4.529 1.00 0.00 H new ATOM 0 HA TYR A 42 -0.707 12.999 5.163 1.00 0.00 H new ATOM 0 HB2 TYR A 42 0.281 11.039 3.030 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.897 12.658 3.293 1.00 0.00 H new ATOM 0 HD1 TYR A 42 2.305 13.156 5.339 1.00 0.00 H new ATOM 0 HD2 TYR A 42 0.915 9.204 4.421 1.00 0.00 H new ATOM 0 HE1 TYR A 42 4.040 12.197 6.833 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.707 8.212 5.814 1.00 0.00 H new ATOM 0 HH TYR A 42 4.358 8.646 7.300 1.00 0.00 H new ATOM 647 N PRO A 43 -1.658 13.874 2.844 1.00 0.00 N ATOM 648 CA PRO A 43 -2.321 14.267 1.605 1.00 0.00 C ATOM 649 C PRO A 43 -1.660 13.451 0.483 1.00 0.00 C ATOM 650 O PRO A 43 -0.434 13.354 0.458 1.00 0.00 O ATOM 651 CB PRO A 43 -2.071 15.772 1.481 1.00 0.00 C ATOM 652 CG PRO A 43 -0.767 16.000 2.253 1.00 0.00 C ATOM 653 CD PRO A 43 -0.815 14.946 3.362 1.00 0.00 C ATOM 0 HA PRO A 43 -3.394 14.080 1.566 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.975 16.075 0.438 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -2.892 16.349 1.907 1.00 0.00 H new ATOM 0 HG2 PRO A 43 0.106 15.869 1.613 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -0.714 17.009 2.661 1.00 0.00 H new ATOM 0 HD2 PRO A 43 0.184 14.580 3.599 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -1.229 15.362 4.281 1.00 0.00 H new ATOM 661 N LYS A 44 -2.421 12.865 -0.455 1.00 0.00 N ATOM 662 CA LYS A 44 -1.864 11.880 -1.394 1.00 0.00 C ATOM 663 C LYS A 44 -0.651 12.367 -2.196 1.00 0.00 C ATOM 664 O LYS A 44 0.222 11.566 -2.520 1.00 0.00 O ATOM 665 CB LYS A 44 -2.959 11.302 -2.303 1.00 0.00 C ATOM 666 CG LYS A 44 -3.427 12.254 -3.421 1.00 0.00 C ATOM 667 CD LYS A 44 -4.638 11.696 -4.185 1.00 0.00 C ATOM 668 CE LYS A 44 -4.355 10.376 -4.917 1.00 0.00 C ATOM 669 NZ LYS A 44 -3.433 10.544 -6.056 1.00 0.00 N ATOM 0 H LYS A 44 -3.415 13.054 -0.583 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.470 11.078 -0.769 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -2.589 10.382 -2.757 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -3.818 11.032 -1.689 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.685 13.221 -2.989 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -2.607 12.425 -4.118 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -5.459 11.543 -3.484 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.972 12.438 -4.910 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -3.931 9.659 -4.214 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.295 9.955 -5.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -3.050 9.617 -6.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -3.946 10.961 -6.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -2.652 11.173 -5.780 1.00 0.00 H new ATOM 683 N GLY A 45 -0.555 13.675 -2.470 1.00 0.00 N ATOM 684 CA GLY A 45 0.571 14.278 -3.172 1.00 0.00 C ATOM 685 C GLY A 45 1.883 14.254 -2.379 1.00 0.00 C ATOM 686 O GLY A 45 2.927 14.561 -2.945 1.00 0.00 O ATOM 0 H GLY A 45 -1.272 14.349 -2.203 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.719 13.755 -4.117 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.324 15.311 -3.415 1.00 0.00 H new ATOM 690 N ARG A 46 1.862 13.878 -1.091 1.00 0.00 N ATOM 691 CA ARG A 46 3.036 13.715 -0.254 1.00 0.00 C ATOM 692 C ARG A 46 3.984 12.650 -0.792 1.00 0.00 C ATOM 693 O ARG A 46 5.186 12.745 -0.541 1.00 0.00 O ATOM 694 CB ARG A 46 2.522 13.289 1.131 1.00 0.00 C ATOM 695 CG ARG A 46 3.609 12.974 2.154 1.00 0.00 C ATOM 696 CD ARG A 46 4.264 14.249 2.679 1.00 0.00 C ATOM 697 NE ARG A 46 5.499 13.971 3.427 1.00 0.00 N ATOM 698 CZ ARG A 46 6.693 13.624 2.916 1.00 0.00 C ATOM 699 NH1 ARG A 46 6.843 13.417 1.601 1.00 0.00 N ATOM 700 NH2 ARG A 46 7.716 13.486 3.764 1.00 0.00 N ATOM 0 H ARG A 46 0.993 13.675 -0.598 1.00 0.00 H new ATOM 0 HA ARG A 46 3.599 14.648 -0.223 1.00 0.00 H new ATOM 0 HB2 ARG A 46 1.890 14.084 1.528 1.00 0.00 H new ATOM 0 HB3 ARG A 46 1.890 12.409 1.012 1.00 0.00 H new ATOM 0 HG2 ARG A 46 3.178 12.415 2.985 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.366 12.335 1.699 1.00 0.00 H new ATOM 0 HD2 ARG A 46 4.489 14.911 1.843 1.00 0.00 H new ATOM 0 HD3 ARG A 46 3.562 14.777 3.324 1.00 0.00 H new ATOM 0 HE ARG A 46 5.444 14.050 4.442 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.045 13.522 0.974 1.00 0.00 H new ATOM 0 HH12 ARG A 46 7.755 13.154 1.227 1.00 0.00 H new ATOM 0 HH21 ARG A 46 7.576 13.643 4.762 1.00 0.00 H new ATOM 0 HH22 ARG A 46 8.637 13.224 3.413 1.00 0.00 H new ATOM 714 N SER A 47 3.455 11.611 -1.448 1.00 0.00 N ATOM 715 CA SER A 47 4.197 10.423 -1.789 1.00 0.00 C ATOM 716 C SER A 47 3.737 9.883 -3.127 1.00 0.00 C ATOM 717 O SER A 47 2.544 9.795 -3.410 1.00 0.00 O ATOM 718 CB SER A 47 4.034 9.416 -0.648 1.00 0.00 C ATOM 719 OG SER A 47 4.101 8.069 -1.064 1.00 0.00 O ATOM 0 H SER A 47 2.483 11.586 -1.755 1.00 0.00 H new ATOM 0 HA SER A 47 5.259 10.642 -1.902 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.810 9.596 0.096 1.00 0.00 H new ATOM 0 HB3 SER A 47 3.076 9.588 -0.158 1.00 0.00 H new ATOM 0 HG SER A 47 4.902 7.649 -0.686 1.00 0.00 H new ATOM 725 N VAL A 48 4.716 9.464 -3.925 1.00 0.00 N ATOM 726 CA VAL A 48 4.485 8.947 -5.256 1.00 0.00 C ATOM 727 C VAL A 48 3.659 7.670 -5.149 1.00 0.00 C ATOM 728 O VAL A 48 2.569 7.594 -5.716 1.00 0.00 O ATOM 729 CB VAL A 48 5.803 8.714 -6.021 1.00 0.00 C ATOM 730 CG1 VAL A 48 5.438 8.470 -7.491 1.00 0.00 C ATOM 731 CG2 VAL A 48 6.788 9.891 -5.910 1.00 0.00 C ATOM 0 H VAL A 48 5.700 9.477 -3.656 1.00 0.00 H new ATOM 0 HA VAL A 48 3.931 9.686 -5.835 1.00 0.00 H new ATOM 0 HB VAL A 48 6.315 7.858 -5.580 1.00 0.00 H new ATOM 0 HG11 VAL A 48 6.347 8.300 -8.068 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.792 7.595 -7.565 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.915 9.341 -7.886 1.00 0.00 H new ATOM 0 HG21 VAL A 48 7.694 9.661 -6.471 1.00 0.00 H new ATOM 0 HG22 VAL A 48 6.327 10.791 -6.318 1.00 0.00 H new ATOM 0 HG23 VAL A 48 7.042 10.056 -4.863 1.00 0.00 H new ATOM 741 N VAL A 49 4.155 6.685 -4.394 1.00 0.00 N ATOM 742 CA VAL A 49 3.525 5.382 -4.257 1.00 0.00 C ATOM 743 C VAL A 49 2.105 5.530 -3.698 1.00 0.00 C ATOM 744 O VAL A 49 1.190 4.884 -4.200 1.00 0.00 O ATOM 745 CB VAL A 49 4.409 4.449 -3.403 1.00 0.00 C ATOM 746 CG1 VAL A 49 5.859 4.387 -3.899 1.00 0.00 C ATOM 747 CG2 VAL A 49 4.501 4.889 -1.945 1.00 0.00 C ATOM 0 H VAL A 49 5.017 6.778 -3.857 1.00 0.00 H new ATOM 0 HA VAL A 49 3.430 4.919 -5.239 1.00 0.00 H new ATOM 0 HB VAL A 49 3.917 3.480 -3.493 1.00 0.00 H new ATOM 0 HG11 VAL A 49 6.434 3.716 -3.260 1.00 0.00 H new ATOM 0 HG12 VAL A 49 5.877 4.017 -4.924 1.00 0.00 H new ATOM 0 HG13 VAL A 49 6.298 5.384 -3.865 1.00 0.00 H new ATOM 0 HG21 VAL A 49 5.136 4.194 -1.395 1.00 0.00 H new ATOM 0 HG22 VAL A 49 4.929 5.890 -1.893 1.00 0.00 H new ATOM 0 HG23 VAL A 49 3.504 4.897 -1.504 1.00 0.00 H new ATOM 757 N CYS A 50 1.909 6.424 -2.719 1.00 0.00 N ATOM 758 CA CYS A 50 0.626 6.703 -2.094 1.00 0.00 C ATOM 759 C CYS A 50 -0.316 7.353 -3.117 1.00 0.00 C ATOM 760 O CYS A 50 -1.502 7.024 -3.170 1.00 0.00 O ATOM 761 CB CYS A 50 0.875 7.659 -0.922 1.00 0.00 C ATOM 762 SG CYS A 50 -0.559 8.490 -0.196 1.00 0.00 S ATOM 0 H CYS A 50 2.668 6.986 -2.334 1.00 0.00 H new ATOM 0 HA CYS A 50 0.162 5.783 -1.737 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.373 7.098 -0.131 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.573 8.426 -1.257 1.00 0.00 H new ATOM 764 N SER A 51 0.214 8.226 -3.985 1.00 0.00 N ATOM 765 CA SER A 51 -0.570 8.796 -5.065 1.00 0.00 C ATOM 766 C SER A 51 -0.987 7.717 -6.072 1.00 0.00 C ATOM 767 O SER A 51 -2.038 7.856 -6.699 1.00 0.00 O ATOM 768 CB SER A 51 0.194 9.959 -5.715 1.00 0.00 C ATOM 769 OG SER A 51 1.216 9.542 -6.599 1.00 0.00 O ATOM 0 H SER A 51 1.182 8.546 -3.952 1.00 0.00 H new ATOM 0 HA SER A 51 -1.495 9.206 -4.660 1.00 0.00 H new ATOM 0 HB2 SER A 51 -0.511 10.587 -6.259 1.00 0.00 H new ATOM 0 HB3 SER A 51 0.633 10.577 -4.932 1.00 0.00 H new ATOM 0 HG SER A 51 1.454 8.611 -6.408 1.00 0.00 H new ATOM 775 N GLY A 52 -0.224 6.612 -6.160 1.00 0.00 N ATOM 776 CA GLY A 52 -0.638 5.436 -6.922 1.00 0.00 C ATOM 777 C GLY A 52 -1.728 4.652 -6.226 1.00 0.00 C ATOM 778 O GLY A 52 -2.518 3.954 -6.849 1.00 0.00 O ATOM 0 H GLY A 52 0.685 6.516 -5.708 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.990 5.749 -7.905 1.00 0.00 H new ATOM 0 HA3 GLY A 52 0.224 4.789 -7.084 1.00 0.00 H new ATOM 782 N PHE A 53 -1.751 4.766 -4.911 1.00 0.00 N ATOM 783 CA PHE A 53 -2.462 3.905 -4.020 1.00 0.00 C ATOM 784 C PHE A 53 -3.927 4.178 -3.871 1.00 0.00 C ATOM 785 O PHE A 53 -4.744 3.262 -3.912 1.00 0.00 O ATOM 786 CB PHE A 53 -1.769 4.042 -2.680 1.00 0.00 C ATOM 787 CG PHE A 53 -1.624 2.697 -2.123 1.00 0.00 C ATOM 788 CD1 PHE A 53 -0.806 1.802 -2.824 1.00 0.00 C ATOM 789 CD2 PHE A 53 -2.385 2.310 -1.026 1.00 0.00 C ATOM 790 CE1 PHE A 53 -0.763 0.472 -2.425 1.00 0.00 C ATOM 791 CE2 PHE A 53 -2.258 1.004 -0.592 1.00 0.00 C ATOM 792 CZ PHE A 53 -1.496 0.086 -1.299 1.00 0.00 C ATOM 0 H PHE A 53 -1.244 5.504 -4.423 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.436 2.897 -4.435 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -0.794 4.515 -2.799 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.351 4.674 -2.010 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.217 2.141 -3.663 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -3.050 3.003 -0.532 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -0.175 -0.249 -2.974 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -2.760 0.693 0.312 1.00 0.00 H new ATOM 0 HZ PHE A 53 -1.468 -0.944 -0.974 1.00 0.00 H new ATOM 802 N GLU A 54 -4.259 5.444 -3.689 1.00 0.00 N ATOM 803 CA GLU A 54 -5.642 5.870 -3.695 1.00 0.00 C ATOM 804 C GLU A 54 -6.290 5.585 -5.065 1.00 0.00 C ATOM 805 O GLU A 54 -7.505 5.410 -5.122 1.00 0.00 O ATOM 806 CB GLU A 54 -5.718 7.318 -3.204 1.00 0.00 C ATOM 807 CG GLU A 54 -5.406 7.371 -1.689 1.00 0.00 C ATOM 808 CD GLU A 54 -5.440 8.788 -1.108 1.00 0.00 C ATOM 809 OE1 GLU A 54 -6.143 9.645 -1.690 1.00 0.00 O ATOM 810 OE2 GLU A 54 -4.763 8.994 -0.078 1.00 0.00 O ATOM 0 H GLU A 54 -3.586 6.195 -3.535 1.00 0.00 H new ATOM 0 HA GLU A 54 -6.245 5.291 -2.996 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -5.008 7.936 -3.753 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.711 7.726 -3.395 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -6.126 6.751 -1.156 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -4.421 6.938 -1.513 1.00 0.00 H new