USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=13 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 41 GLN : amide:sc= 1.34 K(o=2.6,f=-2.6) USER MOD Set 1.2: A 42 TYR OH : rot 128:sc= 1.27 USER MOD Set 2.1: A 19 GLN : amide:sc= -0.0372! C(o=1.2!,f=-4.5!) USER MOD Set 2.2: A 23 TYR OH : rot -11:sc= 1.22 USER MOD Set 3.1: A 8 GLN : amide:sc= 0.849 K(o=0.85,f=0.15) USER MOD Set 3.2: A 12 CYS SG : rot 180:sc= 0.00304 USER MOD Single : A 9 LYS NZ :NH3+ 166:sc= -7e-05 (180deg=-0.121) USER MOD Single : A 10 GLN : amide:sc= -0.775 X(o=-0.77,f=-0.95) USER MOD Single : A 15 GLN : amide:sc= 0.911 K(o=0.91,f=-0.0087) USER MOD Single : A 16 LYS NZ :NH3+ -162:sc= 0.187 (180deg=-0.364) USER MOD Single : A 21 ASN : amide:sc= 1.16 K(o=1.2,f=-0.05) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 175:sc=-0.00368 (180deg=-0.0672) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0411) USER MOD Single : A 29 GLN : amide:sc= 1.62 K(o=1.6,f=-0.089) USER MOD Single : A 33 GLN : amide:sc= -0.261 X(o=-0.26,f=-0.2) USER MOD Single : A 37 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0726) USER MOD Single : A 44 LYS NZ :NH3+ -157:sc= -0.0556 (180deg=-0.689!) USER MOD Single : A 47 SER OG : rot 102:sc= 1.39 USER MOD Single : A 51 SER OG : rot 99:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 73 N ASP A 5 9.098 10.503 0.829 1.00 0.00 N ATOM 74 CA ASP A 5 8.019 9.589 0.505 1.00 0.00 C ATOM 75 C ASP A 5 7.850 8.576 1.647 1.00 0.00 C ATOM 76 O ASP A 5 8.540 7.557 1.640 1.00 0.00 O ATOM 77 CB ASP A 5 8.250 8.955 -0.875 1.00 0.00 C ATOM 78 CG ASP A 5 7.002 8.237 -1.388 1.00 0.00 C ATOM 79 OD1 ASP A 5 6.258 7.650 -0.568 1.00 0.00 O ATOM 80 OD2 ASP A 5 6.748 8.315 -2.609 1.00 0.00 O ATOM 0 HA ASP A 5 7.072 10.123 0.422 1.00 0.00 H new ATOM 0 HB2 ASP A 5 8.542 9.728 -1.586 1.00 0.00 H new ATOM 0 HB3 ASP A 5 9.077 8.248 -0.816 1.00 0.00 H new ATOM 85 N PRO A 6 6.956 8.826 2.630 1.00 0.00 N ATOM 86 CA PRO A 6 6.777 7.977 3.816 1.00 0.00 C ATOM 87 C PRO A 6 6.430 6.531 3.458 1.00 0.00 C ATOM 88 O PRO A 6 6.773 5.580 4.163 1.00 0.00 O ATOM 89 CB PRO A 6 5.600 8.585 4.590 1.00 0.00 C ATOM 90 CG PRO A 6 5.498 10.014 4.068 1.00 0.00 C ATOM 91 CD PRO A 6 5.936 9.862 2.621 1.00 0.00 C ATOM 0 HA PRO A 6 7.705 7.947 4.387 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.679 8.030 4.412 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.780 8.567 5.665 1.00 0.00 H new ATOM 0 HG2 PRO A 6 4.483 10.404 4.147 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.146 10.696 4.619 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.097 9.581 1.985 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.332 10.799 2.230 1.00 0.00 H new ATOM 99 N CYS A 7 5.705 6.390 2.349 1.00 0.00 N ATOM 100 CA CYS A 7 5.067 5.174 1.929 1.00 0.00 C ATOM 101 C CYS A 7 5.903 4.354 0.969 1.00 0.00 C ATOM 102 O CYS A 7 5.588 3.185 0.752 1.00 0.00 O ATOM 103 CB CYS A 7 3.718 5.548 1.323 1.00 0.00 C ATOM 104 SG CYS A 7 2.510 6.146 2.541 1.00 0.00 S ATOM 0 H CYS A 7 5.548 7.162 1.701 1.00 0.00 H new ATOM 0 HA CYS A 7 4.935 4.528 2.797 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.870 6.319 0.567 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.305 4.678 0.812 1.00 0.00 H new ATOM 106 N GLN A 8 6.984 4.923 0.432 1.00 0.00 N ATOM 107 CA GLN A 8 7.872 4.222 -0.465 1.00 0.00 C ATOM 108 C GLN A 8 8.526 3.027 0.246 1.00 0.00 C ATOM 109 O GLN A 8 8.806 2.016 -0.400 1.00 0.00 O ATOM 110 CB GLN A 8 8.840 5.261 -1.036 1.00 0.00 C ATOM 111 CG GLN A 8 9.988 4.673 -1.845 1.00 0.00 C ATOM 112 CD GLN A 8 9.533 3.964 -3.120 1.00 0.00 C ATOM 113 OE1 GLN A 8 9.385 4.585 -4.163 1.00 0.00 O ATOM 114 NE2 GLN A 8 9.290 2.661 -3.060 1.00 0.00 N ATOM 0 H GLN A 8 7.259 5.888 0.615 1.00 0.00 H new ATOM 0 HA GLN A 8 7.349 3.765 -1.305 1.00 0.00 H new ATOM 0 HB2 GLN A 8 8.282 5.951 -1.669 1.00 0.00 H new ATOM 0 HB3 GLN A 8 9.253 5.846 -0.214 1.00 0.00 H new ATOM 0 HG2 GLN A 8 10.682 5.471 -2.110 1.00 0.00 H new ATOM 0 HG3 GLN A 8 10.537 3.967 -1.222 1.00 0.00 H new ATOM 0 HE21 GLN A 8 9.419 2.158 -2.182 1.00 0.00 H new ATOM 0 HE22 GLN A 8 8.975 2.162 -3.892 1.00 0.00 H new ATOM 123 N LYS A 9 8.683 3.100 1.574 1.00 0.00 N ATOM 124 CA LYS A 9 9.080 1.971 2.403 1.00 0.00 C ATOM 125 C LYS A 9 8.060 0.843 2.227 1.00 0.00 C ATOM 126 O LYS A 9 8.415 -0.259 1.819 1.00 0.00 O ATOM 127 CB LYS A 9 9.213 2.446 3.863 1.00 0.00 C ATOM 128 CG LYS A 9 10.046 1.540 4.786 1.00 0.00 C ATOM 129 CD LYS A 9 9.570 0.080 4.864 1.00 0.00 C ATOM 130 CE LYS A 9 10.108 -0.651 6.097 1.00 0.00 C ATOM 131 NZ LYS A 9 9.454 -0.178 7.333 1.00 0.00 N ATOM 0 H LYS A 9 8.534 3.959 2.103 1.00 0.00 H new ATOM 0 HA LYS A 9 10.051 1.576 2.104 1.00 0.00 H new ATOM 0 HB2 LYS A 9 9.658 3.441 3.863 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.213 2.544 4.286 1.00 0.00 H new ATOM 0 HG2 LYS A 9 11.081 1.551 4.444 1.00 0.00 H new ATOM 0 HG3 LYS A 9 10.037 1.964 5.790 1.00 0.00 H new ATOM 0 HD2 LYS A 9 8.480 0.058 4.880 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.887 -0.450 3.966 1.00 0.00 H new ATOM 0 HE2 LYS A 9 9.946 -1.723 5.985 1.00 0.00 H new ATOM 0 HE3 LYS A 9 11.185 -0.497 6.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 9.657 -0.840 8.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 9.817 0.765 7.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 8.426 -0.125 7.183 1.00 0.00 H new ATOM 145 N GLN A 10 6.781 1.117 2.495 1.00 0.00 N ATOM 146 CA GLN A 10 5.725 0.114 2.434 1.00 0.00 C ATOM 147 C GLN A 10 5.558 -0.407 0.998 1.00 0.00 C ATOM 148 O GLN A 10 5.360 -1.602 0.816 1.00 0.00 O ATOM 149 CB GLN A 10 4.410 0.659 3.023 1.00 0.00 C ATOM 150 CG GLN A 10 4.420 0.776 4.560 1.00 0.00 C ATOM 151 CD GLN A 10 5.476 1.739 5.106 1.00 0.00 C ATOM 152 OE1 GLN A 10 6.424 1.332 5.764 1.00 0.00 O ATOM 153 NE2 GLN A 10 5.358 3.026 4.795 1.00 0.00 N ATOM 0 H GLN A 10 6.452 2.045 2.761 1.00 0.00 H new ATOM 0 HA GLN A 10 6.013 -0.737 3.052 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.210 1.641 2.594 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.590 0.007 2.723 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.436 1.105 4.895 1.00 0.00 H new ATOM 0 HG3 GLN A 10 4.589 -0.212 4.988 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.561 3.347 4.246 1.00 0.00 H new ATOM 0 HE22 GLN A 10 6.065 3.693 5.106 1.00 0.00 H new ATOM 162 N ALA A 11 5.714 0.449 -0.021 1.00 0.00 N ATOM 163 CA ALA A 11 5.736 0.057 -1.429 1.00 0.00 C ATOM 164 C ALA A 11 6.872 -0.922 -1.747 1.00 0.00 C ATOM 165 O ALA A 11 6.677 -1.838 -2.550 1.00 0.00 O ATOM 166 CB ALA A 11 5.830 1.297 -2.311 1.00 0.00 C ATOM 0 H ALA A 11 5.830 1.453 0.118 1.00 0.00 H new ATOM 0 HA ALA A 11 4.804 -0.467 -1.639 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.846 0.998 -3.359 1.00 0.00 H new ATOM 0 HB2 ALA A 11 4.968 1.939 -2.130 1.00 0.00 H new ATOM 0 HB3 ALA A 11 6.744 1.843 -2.076 1.00 0.00 H new ATOM 172 N CYS A 12 8.041 -0.756 -1.117 1.00 0.00 N ATOM 173 CA CYS A 12 9.108 -1.750 -1.165 1.00 0.00 C ATOM 174 C CYS A 12 8.685 -3.046 -0.462 1.00 0.00 C ATOM 175 O CYS A 12 8.943 -4.136 -0.980 1.00 0.00 O ATOM 176 CB CYS A 12 10.405 -1.206 -0.558 1.00 0.00 C ATOM 177 SG CYS A 12 11.125 0.038 -1.666 1.00 0.00 S ATOM 0 H CYS A 12 8.269 0.069 -0.563 1.00 0.00 H new ATOM 0 HA CYS A 12 9.298 -1.976 -2.214 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.204 -0.765 0.418 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.113 -2.020 -0.400 1.00 0.00 H new ATOM 0 HG CYS A 12 12.224 0.498 -1.146 1.00 0.00 H new ATOM 182 N GLU A 13 8.014 -2.949 0.693 1.00 0.00 N ATOM 183 CA GLU A 13 7.527 -4.118 1.419 1.00 0.00 C ATOM 184 C GLU A 13 6.501 -4.910 0.613 1.00 0.00 C ATOM 185 O GLU A 13 6.446 -6.121 0.796 1.00 0.00 O ATOM 186 CB GLU A 13 6.943 -3.781 2.800 1.00 0.00 C ATOM 187 CG GLU A 13 7.928 -3.111 3.764 1.00 0.00 C ATOM 188 CD GLU A 13 9.251 -3.867 3.897 1.00 0.00 C ATOM 189 OE1 GLU A 13 9.198 -5.090 4.157 1.00 0.00 O ATOM 190 OE2 GLU A 13 10.305 -3.221 3.705 1.00 0.00 O ATOM 0 H GLU A 13 7.797 -2.061 1.145 1.00 0.00 H new ATOM 0 HA GLU A 13 8.412 -4.735 1.575 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.083 -3.125 2.666 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.575 -4.699 3.258 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.130 -2.097 3.420 1.00 0.00 H new ATOM 0 HG3 GLU A 13 7.464 -3.028 4.747 1.00 0.00 H new ATOM 197 N ILE A 14 5.745 -4.292 -0.304 1.00 0.00 N ATOM 198 CA ILE A 14 4.911 -5.026 -1.245 1.00 0.00 C ATOM 199 C ILE A 14 5.771 -6.027 -2.009 1.00 0.00 C ATOM 200 O ILE A 14 5.445 -7.214 -2.066 1.00 0.00 O ATOM 201 CB ILE A 14 4.211 -4.082 -2.226 1.00 0.00 C ATOM 202 CG1 ILE A 14 3.384 -2.960 -1.606 1.00 0.00 C ATOM 203 CG2 ILE A 14 3.361 -4.863 -3.236 1.00 0.00 C ATOM 204 CD1 ILE A 14 2.291 -3.406 -0.662 1.00 0.00 C ATOM 0 H ILE A 14 5.699 -3.278 -0.409 1.00 0.00 H new ATOM 0 HA ILE A 14 4.140 -5.553 -0.683 1.00 0.00 H new ATOM 0 HB ILE A 14 5.037 -3.578 -2.728 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.056 -2.292 -1.067 1.00 0.00 H new ATOM 0 HG13 ILE A 14 2.932 -2.378 -2.409 1.00 0.00 H new ATOM 0 HG21 ILE A 14 2.876 -4.166 -3.919 1.00 0.00 H new ATOM 0 HG22 ILE A 14 4.000 -5.541 -3.802 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.602 -5.438 -2.705 1.00 0.00 H new ATOM 0 HD11 ILE A 14 1.764 -2.533 -0.277 1.00 0.00 H new ATOM 0 HD12 ILE A 14 1.589 -4.048 -1.195 1.00 0.00 H new ATOM 0 HD13 ILE A 14 2.730 -3.960 0.168 1.00 0.00 H new ATOM 216 N GLN A 15 6.864 -5.530 -2.594 1.00 0.00 N ATOM 217 CA GLN A 15 7.709 -6.309 -3.478 1.00 0.00 C ATOM 218 C GLN A 15 8.265 -7.485 -2.690 1.00 0.00 C ATOM 219 O GLN A 15 8.160 -8.627 -3.134 1.00 0.00 O ATOM 220 CB GLN A 15 8.849 -5.472 -4.091 1.00 0.00 C ATOM 221 CG GLN A 15 8.470 -4.066 -4.579 1.00 0.00 C ATOM 222 CD GLN A 15 7.177 -4.028 -5.392 1.00 0.00 C ATOM 223 OE1 GLN A 15 7.007 -4.766 -6.355 1.00 0.00 O ATOM 224 NE2 GLN A 15 6.236 -3.179 -5.007 1.00 0.00 N ATOM 0 H GLN A 15 7.182 -4.570 -2.462 1.00 0.00 H new ATOM 0 HA GLN A 15 7.109 -6.662 -4.317 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.641 -5.375 -3.348 1.00 0.00 H new ATOM 0 HB3 GLN A 15 9.267 -6.026 -4.932 1.00 0.00 H new ATOM 0 HG2 GLN A 15 8.367 -3.407 -3.717 1.00 0.00 H new ATOM 0 HG3 GLN A 15 9.283 -3.670 -5.187 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.395 -2.572 -4.203 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.353 -3.132 -5.515 1.00 0.00 H new ATOM 233 N LYS A 16 8.822 -7.203 -1.510 1.00 0.00 N ATOM 234 CA LYS A 16 9.477 -8.183 -0.660 1.00 0.00 C ATOM 235 C LYS A 16 8.477 -9.154 -0.039 1.00 0.00 C ATOM 236 O LYS A 16 8.781 -10.347 0.026 1.00 0.00 O ATOM 237 CB LYS A 16 10.258 -7.449 0.443 1.00 0.00 C ATOM 238 CG LYS A 16 11.361 -6.509 -0.087 1.00 0.00 C ATOM 239 CD LYS A 16 11.645 -5.317 0.841 1.00 0.00 C ATOM 240 CE LYS A 16 12.438 -5.664 2.108 1.00 0.00 C ATOM 241 NZ LYS A 16 11.660 -6.446 3.087 1.00 0.00 N ATOM 0 H LYS A 16 8.827 -6.262 -1.115 1.00 0.00 H new ATOM 0 HA LYS A 16 10.159 -8.770 -1.275 1.00 0.00 H new ATOM 0 HB2 LYS A 16 9.558 -6.868 1.044 1.00 0.00 H new ATOM 0 HB3 LYS A 16 10.711 -8.187 1.105 1.00 0.00 H new ATOM 0 HG2 LYS A 16 12.279 -7.080 -0.224 1.00 0.00 H new ATOM 0 HG3 LYS A 16 11.069 -6.135 -1.068 1.00 0.00 H new ATOM 0 HD2 LYS A 16 12.195 -4.561 0.281 1.00 0.00 H new ATOM 0 HD3 LYS A 16 10.696 -4.869 1.135 1.00 0.00 H new ATOM 0 HE2 LYS A 16 13.328 -6.228 1.828 1.00 0.00 H new ATOM 0 HE3 LYS A 16 12.779 -4.742 2.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 12.118 -6.390 4.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 10.696 -6.061 3.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 11.616 -7.439 2.782 1.00 0.00 H new ATOM 255 N CYS A 17 7.278 -8.687 0.348 1.00 0.00 N ATOM 256 CA CYS A 17 6.189 -9.563 0.753 1.00 0.00 C ATOM 257 C CYS A 17 5.944 -10.565 -0.354 1.00 0.00 C ATOM 258 O CYS A 17 5.764 -11.748 -0.073 1.00 0.00 O ATOM 259 CB CYS A 17 4.902 -8.771 1.001 1.00 0.00 C ATOM 260 SG CYS A 17 3.399 -9.778 1.212 1.00 0.00 S ATOM 0 H CYS A 17 7.047 -7.694 0.386 1.00 0.00 H new ATOM 0 HA CYS A 17 6.467 -10.063 1.681 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.038 -8.159 1.892 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.748 -8.088 0.165 1.00 0.00 H new ATOM 262 N LEU A 18 5.941 -10.094 -1.604 1.00 0.00 N ATOM 263 CA LEU A 18 5.678 -10.947 -2.735 1.00 0.00 C ATOM 264 C LEU A 18 6.704 -12.073 -2.777 1.00 0.00 C ATOM 265 O LEU A 18 6.317 -13.222 -2.939 1.00 0.00 O ATOM 266 CB LEU A 18 5.621 -10.113 -4.032 1.00 0.00 C ATOM 267 CG LEU A 18 4.230 -10.208 -4.669 1.00 0.00 C ATOM 268 CD1 LEU A 18 3.333 -9.082 -4.147 1.00 0.00 C ATOM 269 CD2 LEU A 18 4.301 -10.081 -6.197 1.00 0.00 C ATOM 0 H LEU A 18 6.120 -9.119 -1.845 1.00 0.00 H new ATOM 0 HA LEU A 18 4.700 -11.417 -2.636 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.857 -9.072 -3.813 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.374 -10.470 -4.734 1.00 0.00 H new ATOM 0 HG LEU A 18 3.822 -11.183 -4.404 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.347 -9.159 -4.606 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.237 -9.166 -3.065 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.776 -8.118 -4.398 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.297 -10.153 -6.615 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.736 -9.118 -6.462 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.920 -10.882 -6.600 1.00 0.00 H new ATOM 281 N GLN A 19 7.994 -11.783 -2.602 1.00 0.00 N ATOM 282 CA GLN A 19 9.057 -12.791 -2.609 1.00 0.00 C ATOM 283 C GLN A 19 8.889 -13.757 -1.439 1.00 0.00 C ATOM 284 O GLN A 19 8.965 -14.968 -1.642 1.00 0.00 O ATOM 285 CB GLN A 19 10.480 -12.182 -2.687 1.00 0.00 C ATOM 286 CG GLN A 19 10.610 -10.770 -3.295 1.00 0.00 C ATOM 287 CD GLN A 19 10.472 -10.597 -4.805 1.00 0.00 C ATOM 288 OE1 GLN A 19 11.236 -11.168 -5.582 1.00 0.00 O ATOM 289 NE2 GLN A 19 9.410 -9.911 -5.237 1.00 0.00 N ATOM 0 H GLN A 19 8.334 -10.833 -2.450 1.00 0.00 H new ATOM 0 HA GLN A 19 8.952 -13.364 -3.530 1.00 0.00 H new ATOM 0 HB2 GLN A 19 10.892 -12.155 -1.678 1.00 0.00 H new ATOM 0 HB3 GLN A 19 11.106 -12.859 -3.268 1.00 0.00 H new ATOM 0 HG2 GLN A 19 9.859 -10.138 -2.822 1.00 0.00 H new ATOM 0 HG3 GLN A 19 11.585 -10.377 -3.007 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.795 -9.448 -4.568 1.00 0.00 H new ATOM 0 HE22 GLN A 19 9.214 -9.850 -6.236 1.00 0.00 H new ATOM 298 N ALA A 20 8.546 -13.236 -0.256 1.00 0.00 N ATOM 299 CA ALA A 20 8.183 -14.036 0.905 1.00 0.00 C ATOM 300 C ALA A 20 6.923 -14.894 0.683 1.00 0.00 C ATOM 301 O ALA A 20 6.649 -15.768 1.501 1.00 0.00 O ATOM 302 CB ALA A 20 8.018 -13.109 2.118 1.00 0.00 C ATOM 0 H ALA A 20 8.514 -12.231 -0.082 1.00 0.00 H new ATOM 0 HA ALA A 20 8.989 -14.747 1.086 1.00 0.00 H new ATOM 0 HB1 ALA A 20 7.746 -13.700 2.993 1.00 0.00 H new ATOM 0 HB2 ALA A 20 8.957 -12.589 2.309 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.234 -12.380 1.915 1.00 0.00 H new ATOM 308 N ASN A 21 6.166 -14.674 -0.404 1.00 0.00 N ATOM 309 CA ASN A 21 4.914 -15.355 -0.708 1.00 0.00 C ATOM 310 C ASN A 21 4.918 -15.972 -2.117 1.00 0.00 C ATOM 311 O ASN A 21 3.862 -16.389 -2.585 1.00 0.00 O ATOM 312 CB ASN A 21 3.757 -14.369 -0.500 1.00 0.00 C ATOM 313 CG ASN A 21 3.493 -14.169 0.987 1.00 0.00 C ATOM 314 OD1 ASN A 21 2.812 -14.965 1.620 1.00 0.00 O ATOM 315 ND2 ASN A 21 4.037 -13.118 1.578 1.00 0.00 N ATOM 0 H ASN A 21 6.425 -13.991 -1.116 1.00 0.00 H new ATOM 0 HA ASN A 21 4.786 -16.197 -0.028 1.00 0.00 H new ATOM 0 HB2 ASN A 21 3.997 -13.413 -0.965 1.00 0.00 H new ATOM 0 HB3 ASN A 21 2.858 -14.745 -0.989 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.892 -12.962 2.575 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.602 -12.464 1.036 1.00 0.00 H new ATOM 322 N SER A 22 6.068 -16.022 -2.807 1.00 0.00 N ATOM 323 CA SER A 22 6.204 -16.581 -4.155 1.00 0.00 C ATOM 324 C SER A 22 5.235 -15.928 -5.143 1.00 0.00 C ATOM 325 O SER A 22 4.627 -16.571 -5.996 1.00 0.00 O ATOM 326 CB SER A 22 6.060 -18.099 -4.154 1.00 0.00 C ATOM 327 OG SER A 22 6.813 -18.701 -3.115 1.00 0.00 O ATOM 0 H SER A 22 6.947 -15.666 -2.432 1.00 0.00 H new ATOM 0 HA SER A 22 7.214 -16.350 -4.493 1.00 0.00 H new ATOM 0 HB2 SER A 22 5.009 -18.364 -4.041 1.00 0.00 H new ATOM 0 HB3 SER A 22 6.387 -18.495 -5.115 1.00 0.00 H new ATOM 0 HG SER A 22 6.694 -19.673 -3.146 1.00 0.00 H new ATOM 333 N TYR A 23 5.115 -14.613 -4.994 1.00 0.00 N ATOM 334 CA TYR A 23 4.483 -13.657 -5.871 1.00 0.00 C ATOM 335 C TYR A 23 2.962 -13.700 -5.855 1.00 0.00 C ATOM 336 O TYR A 23 2.291 -13.052 -6.658 1.00 0.00 O ATOM 337 CB TYR A 23 5.174 -13.717 -7.234 1.00 0.00 C ATOM 338 CG TYR A 23 6.692 -13.668 -7.130 1.00 0.00 C ATOM 339 CD1 TYR A 23 7.305 -12.935 -6.097 1.00 0.00 C ATOM 340 CD2 TYR A 23 7.503 -14.442 -7.982 1.00 0.00 C ATOM 341 CE1 TYR A 23 8.677 -12.905 -5.963 1.00 0.00 C ATOM 342 CE2 TYR A 23 8.907 -14.433 -7.831 1.00 0.00 C ATOM 343 CZ TYR A 23 9.510 -13.613 -6.847 1.00 0.00 C ATOM 344 OH TYR A 23 10.863 -13.498 -6.732 1.00 0.00 O ATOM 0 H TYR A 23 5.500 -14.153 -4.169 1.00 0.00 H new ATOM 0 HA TYR A 23 4.635 -12.646 -5.493 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.879 -14.633 -7.745 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.830 -12.884 -7.848 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.691 -12.387 -5.398 1.00 0.00 H new ATOM 0 HD2 TYR A 23 7.049 -15.045 -8.754 1.00 0.00 H new ATOM 0 HE1 TYR A 23 9.120 -12.327 -5.165 1.00 0.00 H new ATOM 0 HE2 TYR A 23 9.522 -15.053 -8.467 1.00 0.00 H new ATOM 0 HH TYR A 23 11.078 -12.765 -6.118 1.00 0.00 H new ATOM 354 N MET A 24 2.424 -14.394 -4.855 1.00 0.00 N ATOM 355 CA MET A 24 1.023 -14.411 -4.519 1.00 0.00 C ATOM 356 C MET A 24 0.616 -13.058 -3.939 1.00 0.00 C ATOM 357 O MET A 24 0.535 -12.885 -2.722 1.00 0.00 O ATOM 358 CB MET A 24 0.717 -15.579 -3.571 1.00 0.00 C ATOM 359 CG MET A 24 1.086 -16.920 -4.210 1.00 0.00 C ATOM 360 SD MET A 24 0.378 -18.365 -3.373 1.00 0.00 S ATOM 361 CE MET A 24 1.503 -18.487 -1.956 1.00 0.00 C ATOM 0 H MET A 24 2.985 -14.981 -4.238 1.00 0.00 H new ATOM 0 HA MET A 24 0.427 -14.572 -5.418 1.00 0.00 H new ATOM 0 HB2 MET A 24 1.271 -15.451 -2.641 1.00 0.00 H new ATOM 0 HB3 MET A 24 -0.342 -15.575 -3.314 1.00 0.00 H new ATOM 0 HG2 MET A 24 0.755 -16.918 -5.248 1.00 0.00 H new ATOM 0 HG3 MET A 24 2.172 -17.017 -4.222 1.00 0.00 H new ATOM 0 HE1 MET A 24 1.158 -19.273 -1.285 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.507 -18.724 -2.308 1.00 0.00 H new ATOM 0 HE3 MET A 24 1.521 -17.537 -1.423 1.00 0.00 H new ATOM 371 N GLU A 25 0.300 -12.097 -4.813 1.00 0.00 N ATOM 372 CA GLU A 25 -0.251 -10.807 -4.419 1.00 0.00 C ATOM 373 C GLU A 25 -1.509 -10.973 -3.552 1.00 0.00 C ATOM 374 O GLU A 25 -1.794 -10.102 -2.736 1.00 0.00 O ATOM 375 CB GLU A 25 -0.552 -9.962 -5.667 1.00 0.00 C ATOM 376 CG GLU A 25 -0.504 -8.463 -5.344 1.00 0.00 C ATOM 377 CD GLU A 25 -1.348 -7.634 -6.311 1.00 0.00 C ATOM 378 OE1 GLU A 25 -0.882 -7.437 -7.455 1.00 0.00 O ATOM 379 OE2 GLU A 25 -2.449 -7.218 -5.882 1.00 0.00 O ATOM 0 H GLU A 25 0.422 -12.198 -5.821 1.00 0.00 H new ATOM 0 HA GLU A 25 0.492 -10.289 -3.813 1.00 0.00 H new ATOM 0 HB2 GLU A 25 0.172 -10.192 -6.449 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -1.536 -10.222 -6.057 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.858 -8.301 -4.326 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.530 -8.119 -5.380 1.00 0.00 H new ATOM 386 N SER A 26 -2.226 -12.097 -3.669 1.00 0.00 N ATOM 387 CA SER A 26 -3.346 -12.451 -2.805 1.00 0.00 C ATOM 388 C SER A 26 -2.954 -12.482 -1.322 1.00 0.00 C ATOM 389 O SER A 26 -3.776 -12.134 -0.477 1.00 0.00 O ATOM 390 CB SER A 26 -3.886 -13.821 -3.218 1.00 0.00 C ATOM 391 OG SER A 26 -5.155 -14.056 -2.641 1.00 0.00 O ATOM 0 H SER A 26 -2.035 -12.798 -4.385 1.00 0.00 H new ATOM 0 HA SER A 26 -4.111 -11.683 -2.924 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.960 -13.875 -4.304 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.190 -14.600 -2.907 1.00 0.00 H new ATOM 0 HG SER A 26 -5.483 -14.937 -2.919 1.00 0.00 H new ATOM 397 N LYS A 27 -1.726 -12.901 -0.997 1.00 0.00 N ATOM 398 CA LYS A 27 -1.178 -12.846 0.348 1.00 0.00 C ATOM 399 C LYS A 27 -0.857 -11.391 0.682 1.00 0.00 C ATOM 400 O LYS A 27 -1.210 -10.880 1.745 1.00 0.00 O ATOM 401 CB LYS A 27 0.100 -13.698 0.441 1.00 0.00 C ATOM 402 CG LYS A 27 -0.079 -15.191 0.100 1.00 0.00 C ATOM 403 CD LYS A 27 -0.455 -16.032 1.326 1.00 0.00 C ATOM 404 CE LYS A 27 -0.570 -17.524 0.991 1.00 0.00 C ATOM 405 NZ LYS A 27 -1.644 -17.806 0.020 1.00 0.00 N ATOM 0 H LYS A 27 -1.079 -13.294 -1.680 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.906 -13.242 1.056 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.848 -13.276 -0.230 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.498 -13.618 1.453 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.853 -15.297 -0.660 1.00 0.00 H new ATOM 0 HG3 LYS A 27 0.846 -15.575 -0.331 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.295 -15.893 2.104 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.403 -15.678 1.731 1.00 0.00 H new ATOM 0 HE2 LYS A 27 0.380 -17.877 0.589 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.757 -18.085 1.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -1.747 -18.835 -0.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.539 -17.405 0.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.404 -17.378 -0.897 1.00 0.00 H new ATOM 419 N CYS A 28 -0.207 -10.701 -0.262 1.00 0.00 N ATOM 420 CA CYS A 28 0.279 -9.349 -0.096 1.00 0.00 C ATOM 421 C CYS A 28 -0.845 -8.305 -0.078 1.00 0.00 C ATOM 422 O CYS A 28 -0.560 -7.134 0.145 1.00 0.00 O ATOM 423 CB CYS A 28 1.408 -9.166 -1.108 1.00 0.00 C ATOM 424 SG CYS A 28 2.773 -10.293 -0.683 1.00 0.00 S ATOM 0 H CYS A 28 -0.005 -11.089 -1.184 1.00 0.00 H new ATOM 0 HA CYS A 28 0.704 -9.175 0.892 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.048 -9.374 -2.116 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.756 -8.133 -1.101 1.00 0.00 H new ATOM 426 N GLN A 29 -2.125 -8.695 -0.176 1.00 0.00 N ATOM 427 CA GLN A 29 -3.234 -7.789 0.134 1.00 0.00 C ATOM 428 C GLN A 29 -3.115 -7.270 1.585 1.00 0.00 C ATOM 429 O GLN A 29 -3.594 -6.173 1.878 1.00 0.00 O ATOM 430 CB GLN A 29 -4.610 -8.436 -0.098 1.00 0.00 C ATOM 431 CG GLN A 29 -4.854 -8.977 -1.515 1.00 0.00 C ATOM 432 CD GLN A 29 -4.626 -7.969 -2.645 1.00 0.00 C ATOM 433 OE1 GLN A 29 -5.376 -7.015 -2.823 1.00 0.00 O ATOM 434 NE2 GLN A 29 -3.610 -8.189 -3.460 1.00 0.00 N ATOM 0 H GLN A 29 -2.414 -9.629 -0.467 1.00 0.00 H new ATOM 0 HA GLN A 29 -3.161 -6.948 -0.555 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -4.732 -9.255 0.611 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -5.381 -7.700 0.129 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -4.201 -9.834 -1.677 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.879 -9.342 -1.576 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -2.993 -8.986 -3.302 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.443 -7.562 -4.247 1.00 0.00 H new ATOM 443 N ALA A 30 -2.417 -8.017 2.462 1.00 0.00 N ATOM 444 CA ALA A 30 -2.007 -7.609 3.803 1.00 0.00 C ATOM 445 C ALA A 30 -1.138 -6.357 3.770 1.00 0.00 C ATOM 446 O ALA A 30 -1.412 -5.366 4.441 1.00 0.00 O ATOM 447 CB ALA A 30 -1.176 -8.728 4.447 1.00 0.00 C ATOM 0 H ALA A 30 -2.114 -8.964 2.236 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.914 -7.405 4.372 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -0.870 -8.424 5.448 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -1.776 -9.636 4.511 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.291 -8.920 3.840 1.00 0.00 H new ATOM 453 N VAL A 31 -0.039 -6.424 3.026 1.00 0.00 N ATOM 454 CA VAL A 31 0.947 -5.371 2.967 1.00 0.00 C ATOM 455 C VAL A 31 0.435 -4.225 2.090 1.00 0.00 C ATOM 456 O VAL A 31 0.799 -3.078 2.332 1.00 0.00 O ATOM 457 CB VAL A 31 2.279 -5.989 2.535 1.00 0.00 C ATOM 458 CG1 VAL A 31 2.222 -6.525 1.116 1.00 0.00 C ATOM 459 CG2 VAL A 31 3.460 -5.057 2.702 1.00 0.00 C ATOM 0 H VAL A 31 0.188 -7.228 2.441 1.00 0.00 H new ATOM 0 HA VAL A 31 1.123 -4.911 3.940 1.00 0.00 H new ATOM 0 HB VAL A 31 2.439 -6.825 3.216 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.188 -6.955 0.850 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.452 -7.294 1.048 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.985 -5.712 0.429 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.370 -5.561 2.377 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.305 -4.162 2.099 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.556 -4.776 3.751 1.00 0.00 H new ATOM 469 N ILE A 32 -0.461 -4.491 1.128 1.00 0.00 N ATOM 470 CA ILE A 32 -1.194 -3.461 0.421 1.00 0.00 C ATOM 471 C ILE A 32 -2.018 -2.725 1.483 1.00 0.00 C ATOM 472 O ILE A 32 -1.916 -1.508 1.569 1.00 0.00 O ATOM 473 CB ILE A 32 -1.998 -4.069 -0.754 1.00 0.00 C ATOM 474 CG1 ILE A 32 -1.040 -4.655 -1.821 1.00 0.00 C ATOM 475 CG2 ILE A 32 -2.911 -3.039 -1.442 1.00 0.00 C ATOM 476 CD1 ILE A 32 -1.670 -5.691 -2.751 1.00 0.00 C ATOM 0 H ILE A 32 -0.690 -5.438 0.826 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.550 -2.733 -0.072 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.621 -4.852 -0.322 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.648 -3.837 -2.425 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.190 -5.112 -1.314 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -3.451 -3.519 -2.258 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -3.624 -2.644 -0.718 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.306 -2.223 -1.838 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.923 -6.043 -3.463 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -2.036 -6.533 -2.163 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.501 -5.237 -3.292 1.00 0.00 H new ATOM 488 N GLN A 33 -2.715 -3.435 2.380 1.00 0.00 N ATOM 489 CA GLN A 33 -3.367 -2.833 3.529 1.00 0.00 C ATOM 490 C GLN A 33 -2.402 -2.015 4.378 1.00 0.00 C ATOM 491 O GLN A 33 -2.766 -0.942 4.845 1.00 0.00 O ATOM 492 CB GLN A 33 -4.032 -3.917 4.389 1.00 0.00 C ATOM 493 CG GLN A 33 -5.486 -3.564 4.642 1.00 0.00 C ATOM 494 CD GLN A 33 -6.349 -3.491 3.377 1.00 0.00 C ATOM 495 OE1 GLN A 33 -7.267 -2.680 3.300 1.00 0.00 O ATOM 496 NE2 GLN A 33 -6.099 -4.318 2.365 1.00 0.00 N ATOM 0 H GLN A 33 -2.837 -4.446 2.320 1.00 0.00 H new ATOM 0 HA GLN A 33 -4.126 -2.150 3.148 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -3.966 -4.882 3.886 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -3.503 -4.015 5.337 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -5.915 -4.304 5.317 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -5.530 -2.602 5.153 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -5.335 -4.991 2.433 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -6.671 -4.279 1.521 1.00 0.00 H new ATOM 505 N GLU A 34 -1.167 -2.474 4.566 1.00 0.00 N ATOM 506 CA GLU A 34 -0.223 -1.708 5.344 1.00 0.00 C ATOM 507 C GLU A 34 0.151 -0.410 4.610 1.00 0.00 C ATOM 508 O GLU A 34 0.252 0.658 5.219 1.00 0.00 O ATOM 509 CB GLU A 34 0.994 -2.593 5.632 1.00 0.00 C ATOM 510 CG GLU A 34 1.945 -1.854 6.553 1.00 0.00 C ATOM 511 CD GLU A 34 3.184 -2.690 6.867 1.00 0.00 C ATOM 512 OE1 GLU A 34 4.074 -2.740 5.988 1.00 0.00 O ATOM 513 OE2 GLU A 34 3.218 -3.275 7.971 1.00 0.00 O ATOM 0 H GLU A 34 -0.811 -3.355 4.195 1.00 0.00 H new ATOM 0 HA GLU A 34 -0.663 -1.405 6.294 1.00 0.00 H new ATOM 0 HB2 GLU A 34 0.677 -3.528 6.093 1.00 0.00 H new ATOM 0 HB3 GLU A 34 1.499 -2.851 4.701 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.247 -0.915 6.089 1.00 0.00 H new ATOM 0 HG3 GLU A 34 1.431 -1.600 7.480 1.00 0.00 H new ATOM 520 N LEU A 35 0.313 -0.482 3.285 1.00 0.00 N ATOM 521 CA LEU A 35 0.581 0.645 2.422 1.00 0.00 C ATOM 522 C LEU A 35 -0.640 1.565 2.411 1.00 0.00 C ATOM 523 O LEU A 35 -0.479 2.770 2.260 1.00 0.00 O ATOM 524 CB LEU A 35 0.988 0.095 1.043 1.00 0.00 C ATOM 525 CG LEU A 35 1.996 0.888 0.203 1.00 0.00 C ATOM 526 CD1 LEU A 35 1.914 0.583 -1.291 1.00 0.00 C ATOM 527 CD2 LEU A 35 2.003 2.410 0.372 1.00 0.00 C ATOM 0 H LEU A 35 0.257 -1.365 2.777 1.00 0.00 H new ATOM 0 HA LEU A 35 1.409 1.261 2.773 1.00 0.00 H new ATOM 0 HB2 LEU A 35 1.396 -0.904 1.193 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.080 -0.017 0.451 1.00 0.00 H new ATOM 0 HG LEU A 35 2.931 0.522 0.627 1.00 0.00 H new ATOM 0 HD11 LEU A 35 2.655 1.178 -1.825 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.111 -0.476 -1.458 1.00 0.00 H new ATOM 0 HD13 LEU A 35 0.918 0.829 -1.658 1.00 0.00 H new ATOM 0 HD21 LEU A 35 2.762 2.845 -0.279 1.00 0.00 H new ATOM 0 HD22 LEU A 35 1.024 2.810 0.106 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.228 2.660 1.409 1.00 0.00 H new ATOM 539 N ARG A 36 -1.852 1.045 2.648 1.00 0.00 N ATOM 540 CA ARG A 36 -3.070 1.839 2.738 1.00 0.00 C ATOM 541 C ARG A 36 -3.027 2.644 4.019 1.00 0.00 C ATOM 542 O ARG A 36 -3.254 3.847 3.994 1.00 0.00 O ATOM 543 CB ARG A 36 -4.325 0.962 2.760 1.00 0.00 C ATOM 544 CG ARG A 36 -4.591 0.090 1.543 1.00 0.00 C ATOM 545 CD ARG A 36 -5.725 0.660 0.734 1.00 0.00 C ATOM 546 NE ARG A 36 -5.863 -0.074 -0.531 1.00 0.00 N ATOM 547 CZ ARG A 36 -5.424 0.340 -1.724 1.00 0.00 C ATOM 548 NH1 ARG A 36 -5.036 1.602 -1.914 1.00 0.00 N ATOM 549 NH2 ARG A 36 -5.375 -0.529 -2.730 1.00 0.00 N ATOM 0 H ARG A 36 -2.009 0.046 2.783 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.119 2.483 1.860 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -4.267 0.313 3.633 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -5.188 1.612 2.903 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.693 0.026 0.929 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.834 -0.924 1.859 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -6.653 0.599 1.302 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.543 1.716 0.533 1.00 0.00 H new ATOM 0 HE ARG A 36 -6.335 -0.978 -0.496 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.072 2.268 -1.142 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.704 1.901 -2.831 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.670 -1.495 -2.585 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.043 -0.230 -3.647 1.00 0.00 H new ATOM 563 N LYS A 37 -2.714 1.974 5.132 1.00 0.00 N ATOM 564 CA LYS A 37 -2.592 2.642 6.431 1.00 0.00 C ATOM 565 C LYS A 37 -1.496 3.701 6.410 1.00 0.00 C ATOM 566 O LYS A 37 -1.592 4.710 7.114 1.00 0.00 O ATOM 567 CB LYS A 37 -2.316 1.673 7.598 1.00 0.00 C ATOM 568 CG LYS A 37 -3.319 0.539 7.840 1.00 0.00 C ATOM 569 CD LYS A 37 -4.786 0.977 7.767 1.00 0.00 C ATOM 570 CE LYS A 37 -5.715 -0.204 8.060 1.00 0.00 C ATOM 571 NZ LYS A 37 -5.666 -0.623 9.473 1.00 0.00 N ATOM 0 H LYS A 37 -2.540 0.969 5.159 1.00 0.00 H new ATOM 0 HA LYS A 37 -3.563 3.106 6.602 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -1.336 1.224 7.436 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.249 2.262 8.513 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -3.148 -0.246 7.104 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -3.129 0.103 8.821 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -4.969 1.777 8.484 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -5.002 1.380 6.778 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -6.738 0.069 7.801 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -5.439 -1.046 7.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -6.428 -1.306 9.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -4.747 -1.067 9.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -5.789 0.208 10.086 1.00 0.00 H new ATOM 585 N CYS A 38 -0.457 3.472 5.606 1.00 0.00 N ATOM 586 CA CYS A 38 0.515 4.492 5.310 1.00 0.00 C ATOM 587 C CYS A 38 -0.139 5.599 4.490 1.00 0.00 C ATOM 588 O CYS A 38 -0.136 6.745 4.894 1.00 0.00 O ATOM 589 CB CYS A 38 1.719 3.913 4.576 1.00 0.00 C ATOM 590 SG CYS A 38 2.964 5.203 4.306 1.00 0.00 S ATOM 0 H CYS A 38 -0.278 2.577 5.151 1.00 0.00 H new ATOM 0 HA CYS A 38 0.878 4.910 6.249 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.150 3.097 5.156 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.405 3.494 3.620 1.00 0.00 H new ATOM 592 N CYS A 39 -0.691 5.284 3.325 1.00 0.00 N ATOM 593 CA CYS A 39 -1.143 6.263 2.346 1.00 0.00 C ATOM 594 C CYS A 39 -2.245 7.169 2.871 1.00 0.00 C ATOM 595 O CYS A 39 -2.247 8.375 2.624 1.00 0.00 O ATOM 596 CB CYS A 39 -1.607 5.481 1.141 1.00 0.00 C ATOM 597 SG CYS A 39 -2.042 6.389 -0.354 1.00 0.00 S ATOM 0 H CYS A 39 -0.840 4.319 3.029 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.324 6.937 2.097 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.820 4.772 0.882 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -2.477 4.896 1.439 1.00 0.00 H new ATOM 599 N ALA A 40 -3.167 6.585 3.632 1.00 0.00 N ATOM 600 CA ALA A 40 -4.336 7.281 4.138 1.00 0.00 C ATOM 601 C ALA A 40 -4.003 8.315 5.224 1.00 0.00 C ATOM 602 O ALA A 40 -4.894 9.000 5.721 1.00 0.00 O ATOM 603 CB ALA A 40 -5.365 6.258 4.635 1.00 0.00 C ATOM 0 H ALA A 40 -3.119 5.606 3.915 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.761 7.853 3.313 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.243 6.780 5.015 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.658 5.607 3.811 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.926 5.658 5.432 1.00 0.00 H new ATOM 609 N GLN A 41 -2.728 8.424 5.598 1.00 0.00 N ATOM 610 CA GLN A 41 -2.201 9.183 6.706 1.00 0.00 C ATOM 611 C GLN A 41 -1.738 10.575 6.262 1.00 0.00 C ATOM 612 O GLN A 41 -1.356 11.383 7.106 1.00 0.00 O ATOM 613 CB GLN A 41 -1.010 8.354 7.174 1.00 0.00 C ATOM 614 CG GLN A 41 -0.498 8.471 8.591 1.00 0.00 C ATOM 615 CD GLN A 41 0.677 7.503 8.778 1.00 0.00 C ATOM 616 OE1 GLN A 41 1.823 7.918 8.953 1.00 0.00 O ATOM 617 NE2 GLN A 41 0.446 6.197 8.679 1.00 0.00 N ATOM 0 H GLN A 41 -1.989 7.942 5.087 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.945 9.351 7.484 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -1.264 7.307 7.010 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -0.177 8.587 6.511 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -0.179 9.494 8.793 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -1.293 8.239 9.299 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -0.505 5.857 8.534 1.00 0.00 H new ATOM 0 HE22 GLN A 41 1.219 5.536 8.748 1.00 0.00 H new ATOM 626 N TYR A 42 -1.736 10.842 4.946 1.00 0.00 N ATOM 627 CA TYR A 42 -1.102 11.996 4.346 1.00 0.00 C ATOM 628 C TYR A 42 -1.961 12.614 3.241 1.00 0.00 C ATOM 629 O TYR A 42 -2.818 11.928 2.681 1.00 0.00 O ATOM 630 CB TYR A 42 0.235 11.566 3.714 1.00 0.00 C ATOM 631 CG TYR A 42 1.219 10.901 4.651 1.00 0.00 C ATOM 632 CD1 TYR A 42 2.145 11.664 5.386 1.00 0.00 C ATOM 633 CD2 TYR A 42 1.175 9.508 4.815 1.00 0.00 C ATOM 634 CE1 TYR A 42 2.997 11.035 6.313 1.00 0.00 C ATOM 635 CE2 TYR A 42 2.070 8.865 5.686 1.00 0.00 C ATOM 636 CZ TYR A 42 2.941 9.633 6.488 1.00 0.00 C ATOM 637 OH TYR A 42 3.643 9.035 7.489 1.00 0.00 O ATOM 0 H TYR A 42 -2.191 10.236 4.263 1.00 0.00 H new ATOM 0 HA TYR A 42 -0.958 12.735 5.134 1.00 0.00 H new ATOM 0 HB2 TYR A 42 0.024 10.881 2.892 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.711 12.446 3.281 1.00 0.00 H new ATOM 0 HD1 TYR A 42 2.202 12.732 5.239 1.00 0.00 H new ATOM 0 HD2 TYR A 42 0.448 8.926 4.268 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.694 11.624 6.891 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.092 7.787 5.742 1.00 0.00 H new ATOM 0 HH TYR A 42 3.043 8.466 8.015 1.00 0.00 H new ATOM 647 N PRO A 43 -1.704 13.881 2.862 1.00 0.00 N ATOM 648 CA PRO A 43 -2.229 14.430 1.620 1.00 0.00 C ATOM 649 C PRO A 43 -1.497 13.662 0.512 1.00 0.00 C ATOM 650 O PRO A 43 -0.270 13.683 0.471 1.00 0.00 O ATOM 651 CB PRO A 43 -1.894 15.926 1.658 1.00 0.00 C ATOM 652 CG PRO A 43 -0.666 16.011 2.568 1.00 0.00 C ATOM 653 CD PRO A 43 -0.858 14.851 3.548 1.00 0.00 C ATOM 0 HA PRO A 43 -3.303 14.331 1.462 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.679 16.312 0.661 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -2.725 16.511 2.054 1.00 0.00 H new ATOM 0 HG2 PRO A 43 0.260 15.907 2.002 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -0.617 16.969 3.086 1.00 0.00 H new ATOM 0 HD2 PRO A 43 0.100 14.409 3.822 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -1.326 15.193 4.471 1.00 0.00 H new ATOM 661 N LYS A 44 -2.215 12.960 -0.373 1.00 0.00 N ATOM 662 CA LYS A 44 -1.628 11.960 -1.281 1.00 0.00 C ATOM 663 C LYS A 44 -0.424 12.448 -2.089 1.00 0.00 C ATOM 664 O LYS A 44 0.517 11.681 -2.289 1.00 0.00 O ATOM 665 CB LYS A 44 -2.702 11.333 -2.195 1.00 0.00 C ATOM 666 CG LYS A 44 -4.031 10.981 -1.496 1.00 0.00 C ATOM 667 CD LYS A 44 -3.859 10.138 -0.225 1.00 0.00 C ATOM 668 CE LYS A 44 -5.162 10.094 0.572 1.00 0.00 C ATOM 669 NZ LYS A 44 -4.877 9.959 2.008 1.00 0.00 N ATOM 0 H LYS A 44 -3.223 13.068 -0.482 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.227 11.188 -0.624 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -2.911 12.024 -3.011 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -2.293 10.427 -2.641 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -4.552 11.904 -1.241 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -4.667 10.439 -2.197 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.555 9.126 -0.492 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.064 10.557 0.391 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.737 11.002 0.392 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.774 9.257 0.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -5.703 9.549 2.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -4.054 9.337 2.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -4.672 10.896 2.411 1.00 0.00 H new ATOM 683 N GLY A 45 -0.398 13.734 -2.461 1.00 0.00 N ATOM 684 CA GLY A 45 0.714 14.365 -3.166 1.00 0.00 C ATOM 685 C GLY A 45 2.041 14.320 -2.400 1.00 0.00 C ATOM 686 O GLY A 45 3.089 14.521 -3.007 1.00 0.00 O ATOM 0 H GLY A 45 -1.169 14.375 -2.274 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.846 13.874 -4.130 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.459 15.405 -3.370 1.00 0.00 H new ATOM 690 N ARG A 46 2.029 14.014 -1.096 1.00 0.00 N ATOM 691 CA ARG A 46 3.200 13.721 -0.293 1.00 0.00 C ATOM 692 C ARG A 46 3.996 12.554 -0.879 1.00 0.00 C ATOM 693 O ARG A 46 5.215 12.518 -0.719 1.00 0.00 O ATOM 694 CB ARG A 46 2.680 13.390 1.117 1.00 0.00 C ATOM 695 CG ARG A 46 3.733 13.071 2.179 1.00 0.00 C ATOM 696 CD ARG A 46 4.137 14.275 3.036 1.00 0.00 C ATOM 697 NE ARG A 46 4.783 15.338 2.251 1.00 0.00 N ATOM 698 CZ ARG A 46 4.972 16.598 2.666 1.00 0.00 C ATOM 699 NH1 ARG A 46 4.602 16.974 3.888 1.00 0.00 N ATOM 700 NH2 ARG A 46 5.534 17.475 1.840 1.00 0.00 N ATOM 0 H ARG A 46 1.163 13.965 -0.560 1.00 0.00 H new ATOM 0 HA ARG A 46 3.884 14.570 -0.270 1.00 0.00 H new ATOM 0 HB2 ARG A 46 2.087 14.235 1.468 1.00 0.00 H new ATOM 0 HB3 ARG A 46 2.005 12.537 1.040 1.00 0.00 H new ATOM 0 HG2 ARG A 46 3.351 12.286 2.831 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.621 12.673 1.688 1.00 0.00 H new ATOM 0 HD2 ARG A 46 3.252 14.679 3.528 1.00 0.00 H new ATOM 0 HD3 ARG A 46 4.816 13.945 3.822 1.00 0.00 H new ATOM 0 HE ARG A 46 5.113 15.097 1.317 1.00 0.00 H new ATOM 0 HH11 ARG A 46 4.169 16.300 4.520 1.00 0.00 H new ATOM 0 HH12 ARG A 46 4.751 17.936 4.193 1.00 0.00 H new ATOM 0 HH21 ARG A 46 5.815 17.186 0.903 1.00 0.00 H new ATOM 0 HH22 ARG A 46 5.684 18.437 2.143 1.00 0.00 H new ATOM 714 N SER A 47 3.333 11.591 -1.534 1.00 0.00 N ATOM 715 CA SER A 47 3.936 10.341 -1.920 1.00 0.00 C ATOM 716 C SER A 47 3.565 9.925 -3.334 1.00 0.00 C ATOM 717 O SER A 47 2.408 9.935 -3.763 1.00 0.00 O ATOM 718 CB SER A 47 3.597 9.297 -0.859 1.00 0.00 C ATOM 719 OG SER A 47 3.793 7.973 -1.305 1.00 0.00 O ATOM 0 H SER A 47 2.354 11.674 -1.806 1.00 0.00 H new ATOM 0 HA SER A 47 5.020 10.451 -1.960 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.212 9.472 0.024 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.558 9.422 -0.554 1.00 0.00 H new ATOM 0 HG SER A 47 4.637 7.629 -0.946 1.00 0.00 H new ATOM 725 N VAL A 48 4.611 9.499 -4.037 1.00 0.00 N ATOM 726 CA VAL A 48 4.547 8.985 -5.386 1.00 0.00 C ATOM 727 C VAL A 48 3.829 7.643 -5.356 1.00 0.00 C ATOM 728 O VAL A 48 2.835 7.464 -6.056 1.00 0.00 O ATOM 729 CB VAL A 48 5.952 8.870 -6.014 1.00 0.00 C ATOM 730 CG1 VAL A 48 5.790 8.571 -7.511 1.00 0.00 C ATOM 731 CG2 VAL A 48 6.794 10.144 -5.831 1.00 0.00 C ATOM 0 H VAL A 48 5.559 9.506 -3.661 1.00 0.00 H new ATOM 0 HA VAL A 48 3.990 9.678 -6.016 1.00 0.00 H new ATOM 0 HB VAL A 48 6.484 8.067 -5.504 1.00 0.00 H new ATOM 0 HG11 VAL A 48 6.773 8.486 -7.974 1.00 0.00 H new ATOM 0 HG12 VAL A 48 5.247 7.635 -7.638 1.00 0.00 H new ATOM 0 HG13 VAL A 48 5.235 9.380 -7.986 1.00 0.00 H new ATOM 0 HG21 VAL A 48 7.771 10.004 -6.293 1.00 0.00 H new ATOM 0 HG22 VAL A 48 6.287 10.986 -6.303 1.00 0.00 H new ATOM 0 HG23 VAL A 48 6.921 10.347 -4.768 1.00 0.00 H new ATOM 741 N VAL A 49 4.301 6.708 -4.523 1.00 0.00 N ATOM 742 CA VAL A 49 3.710 5.386 -4.457 1.00 0.00 C ATOM 743 C VAL A 49 2.244 5.494 -4.035 1.00 0.00 C ATOM 744 O VAL A 49 1.410 4.874 -4.678 1.00 0.00 O ATOM 745 CB VAL A 49 4.528 4.435 -3.565 1.00 0.00 C ATOM 746 CG1 VAL A 49 6.021 4.456 -3.911 1.00 0.00 C ATOM 747 CG2 VAL A 49 4.419 4.765 -2.079 1.00 0.00 C ATOM 0 H VAL A 49 5.089 6.851 -3.891 1.00 0.00 H new ATOM 0 HA VAL A 49 3.734 4.939 -5.451 1.00 0.00 H new ATOM 0 HB VAL A 49 4.098 3.453 -3.760 1.00 0.00 H new ATOM 0 HG11 VAL A 49 6.556 3.769 -3.255 1.00 0.00 H new ATOM 0 HG12 VAL A 49 6.159 4.149 -4.948 1.00 0.00 H new ATOM 0 HG13 VAL A 49 6.411 5.465 -3.777 1.00 0.00 H new ATOM 0 HG21 VAL A 49 5.018 4.058 -1.504 1.00 0.00 H new ATOM 0 HG22 VAL A 49 4.784 5.777 -1.903 1.00 0.00 H new ATOM 0 HG23 VAL A 49 3.377 4.696 -1.766 1.00 0.00 H new ATOM 757 N CYS A 50 1.919 6.330 -3.035 1.00 0.00 N ATOM 758 CA CYS A 50 0.570 6.547 -2.517 1.00 0.00 C ATOM 759 C CYS A 50 -0.330 7.146 -3.609 1.00 0.00 C ATOM 760 O CYS A 50 -1.519 6.826 -3.679 1.00 0.00 O ATOM 761 CB CYS A 50 0.677 7.489 -1.314 1.00 0.00 C ATOM 762 SG CYS A 50 -0.842 8.028 -0.493 1.00 0.00 S ATOM 0 H CYS A 50 2.620 6.892 -2.551 1.00 0.00 H new ATOM 0 HA CYS A 50 0.121 5.603 -2.209 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.301 7.000 -0.566 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.211 8.382 -1.640 1.00 0.00 H new ATOM 764 N SER A 51 0.245 7.954 -4.511 1.00 0.00 N ATOM 765 CA SER A 51 -0.449 8.451 -5.685 1.00 0.00 C ATOM 766 C SER A 51 -0.730 7.315 -6.684 1.00 0.00 C ATOM 767 O SER A 51 -1.738 7.370 -7.387 1.00 0.00 O ATOM 768 CB SER A 51 0.350 9.599 -6.311 1.00 0.00 C ATOM 769 OG SER A 51 0.538 10.651 -5.379 1.00 0.00 O ATOM 0 H SER A 51 1.210 8.277 -4.437 1.00 0.00 H new ATOM 0 HA SER A 51 -1.421 8.845 -5.389 1.00 0.00 H new ATOM 0 HB2 SER A 51 1.318 9.231 -6.650 1.00 0.00 H new ATOM 0 HB3 SER A 51 -0.174 9.975 -7.190 1.00 0.00 H new ATOM 0 HG SER A 51 1.433 10.584 -4.986 1.00 0.00 H new ATOM 775 N GLY A 52 0.093 6.252 -6.707 1.00 0.00 N ATOM 776 CA GLY A 52 -0.240 5.010 -7.422 1.00 0.00 C ATOM 777 C GLY A 52 -1.374 4.278 -6.758 1.00 0.00 C ATOM 778 O GLY A 52 -2.191 3.591 -7.364 1.00 0.00 O ATOM 0 H GLY A 52 0.997 6.230 -6.236 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.510 5.243 -8.452 1.00 0.00 H new ATOM 0 HA3 GLY A 52 0.638 4.365 -7.461 1.00 0.00 H new ATOM 782 N PHE A 53 -1.344 4.396 -5.451 1.00 0.00 N ATOM 783 CA PHE A 53 -2.046 3.557 -4.554 1.00 0.00 C ATOM 784 C PHE A 53 -3.498 3.853 -4.335 1.00 0.00 C ATOM 785 O PHE A 53 -4.305 2.926 -4.253 1.00 0.00 O ATOM 786 CB PHE A 53 -1.265 3.660 -3.271 1.00 0.00 C ATOM 787 CG PHE A 53 -1.311 2.374 -2.594 1.00 0.00 C ATOM 788 CD1 PHE A 53 -0.901 1.217 -3.284 1.00 0.00 C ATOM 789 CD2 PHE A 53 -1.779 2.367 -1.292 1.00 0.00 C ATOM 790 CE1 PHE A 53 -1.036 -0.019 -2.645 1.00 0.00 C ATOM 791 CE2 PHE A 53 -1.866 1.143 -0.671 1.00 0.00 C ATOM 792 CZ PHE A 53 -1.536 -0.033 -1.335 1.00 0.00 C ATOM 0 H PHE A 53 -0.800 5.118 -4.979 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.099 2.555 -4.979 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -0.233 3.941 -3.478 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -1.686 4.438 -2.634 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.493 1.283 -4.282 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -2.062 3.279 -0.788 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -0.763 -0.936 -3.146 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -2.198 1.094 0.356 1.00 0.00 H new ATOM 0 HZ PHE A 53 -1.668 -0.979 -0.830 1.00 0.00 H new ATOM 802 N GLU A 54 -3.844 5.125 -4.243 1.00 0.00 N ATOM 803 CA GLU A 54 -5.241 5.503 -4.259 1.00 0.00 C ATOM 804 C GLU A 54 -5.851 5.237 -5.646 1.00 0.00 C ATOM 805 O GLU A 54 -7.054 4.993 -5.724 1.00 0.00 O ATOM 806 CB GLU A 54 -5.433 6.907 -3.673 1.00 0.00 C ATOM 807 CG GLU A 54 -4.955 6.939 -2.203 1.00 0.00 C ATOM 808 CD GLU A 54 -5.678 5.950 -1.283 1.00 0.00 C ATOM 809 OE1 GLU A 54 -6.736 6.345 -0.748 1.00 0.00 O ATOM 810 OE2 GLU A 54 -5.160 4.818 -1.133 1.00 0.00 O ATOM 0 H GLU A 54 -3.187 5.901 -4.158 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.824 4.870 -3.590 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -4.874 7.635 -4.261 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.484 7.192 -3.728 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -3.886 6.727 -2.176 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -5.090 7.947 -1.811 1.00 0.00 H new