USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=10 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 8 GLN : amide:sc= 0.612 X(o=0.63,f=0.46) USER MOD Set 1.2: A 12 CYS SG : rot 180:sc= 0.021 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.249 K(o=-0.25,f=-1.8) USER MOD Single : A 15 GLN : amide:sc= -0.144 X(o=-0.14,f=-0.15) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -1.24 K(o=-1.2,f=-0.73) USER MOD Single : A 21 ASN : amide:sc= 1.16 K(o=1.2,f=-0.051) 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 171:sc=-0.000565 (180deg=-0.0579) USER MOD Single : A 26 SER OG : rot 180:sc= 0.0447 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 1.87 K(o=1.9,f=-0.1) USER MOD Single : A 33 GLN : amide:sc= -2.71! C(o=-2.7!,f=-7.6!) USER MOD Single : A 37 LYS NZ :NH3+ -122:sc= -0.259 (180deg=-0.771) USER MOD Single : A 41 GLN : amide:sc= 0.685 K(o=0.69,f=-0.046) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -154:sc= 0.411 (180deg=0.172) USER MOD Single : A 47 SER OG : rot 105:sc= 1.1 USER MOD Single : A 51 SER OG : rot 96:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 73 N ASP A 5 9.661 9.991 0.680 1.00 0.00 N ATOM 74 CA ASP A 5 8.375 9.408 0.385 1.00 0.00 C ATOM 75 C ASP A 5 8.085 8.428 1.526 1.00 0.00 C ATOM 76 O ASP A 5 8.617 7.321 1.488 1.00 0.00 O ATOM 77 CB ASP A 5 8.439 8.757 -1.009 1.00 0.00 C ATOM 78 CG ASP A 5 7.119 8.131 -1.449 1.00 0.00 C ATOM 79 OD1 ASP A 5 6.410 7.538 -0.602 1.00 0.00 O ATOM 80 OD2 ASP A 5 6.782 8.270 -2.645 1.00 0.00 O ATOM 0 HA ASP A 5 7.560 10.130 0.337 1.00 0.00 H new ATOM 0 HB2 ASP A 5 8.737 9.509 -1.739 1.00 0.00 H new ATOM 0 HB3 ASP A 5 9.213 7.990 -1.008 1.00 0.00 H new ATOM 85 N PRO A 6 7.285 8.799 2.546 1.00 0.00 N ATOM 86 CA PRO A 6 7.111 8.030 3.785 1.00 0.00 C ATOM 87 C PRO A 6 6.712 6.577 3.531 1.00 0.00 C ATOM 88 O PRO A 6 7.034 5.660 4.291 1.00 0.00 O ATOM 89 CB PRO A 6 5.986 8.731 4.547 1.00 0.00 C ATOM 90 CG PRO A 6 5.967 10.145 3.978 1.00 0.00 C ATOM 91 CD PRO A 6 6.357 9.912 2.528 1.00 0.00 C ATOM 0 HA PRO A 6 8.053 7.997 4.333 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.030 8.229 4.396 1.00 0.00 H new ATOM 0 HB3 PRO A 6 6.176 8.737 5.620 1.00 0.00 H new ATOM 0 HG2 PRO A 6 4.983 10.606 4.066 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.673 10.799 4.490 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.482 9.683 1.919 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.820 10.801 2.099 1.00 0.00 H new ATOM 99 N CYS A 7 5.977 6.400 2.437 1.00 0.00 N ATOM 100 CA CYS A 7 5.305 5.200 2.053 1.00 0.00 C ATOM 101 C CYS A 7 6.131 4.340 1.112 1.00 0.00 C ATOM 102 O CYS A 7 5.814 3.164 0.947 1.00 0.00 O ATOM 103 CB CYS A 7 3.973 5.631 1.439 1.00 0.00 C ATOM 104 SG CYS A 7 2.776 6.275 2.646 1.00 0.00 S ATOM 0 H CYS A 7 5.837 7.152 1.762 1.00 0.00 H new ATOM 0 HA CYS A 7 5.140 4.559 2.919 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.162 6.397 0.687 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.530 4.779 0.923 1.00 0.00 H new ATOM 106 N GLN A 8 7.211 4.872 0.531 1.00 0.00 N ATOM 107 CA GLN A 8 8.060 4.120 -0.367 1.00 0.00 C ATOM 108 C GLN A 8 8.719 2.940 0.366 1.00 0.00 C ATOM 109 O GLN A 8 8.978 1.906 -0.250 1.00 0.00 O ATOM 110 CB GLN A 8 9.022 5.118 -1.019 1.00 0.00 C ATOM 111 CG GLN A 8 10.116 4.475 -1.855 1.00 0.00 C ATOM 112 CD GLN A 8 9.596 3.728 -3.082 1.00 0.00 C ATOM 113 OE1 GLN A 8 9.340 4.322 -4.120 1.00 0.00 O ATOM 114 NE2 GLN A 8 9.424 2.419 -2.978 1.00 0.00 N ATOM 0 H GLN A 8 7.512 5.836 0.677 1.00 0.00 H new ATOM 0 HA GLN A 8 7.500 3.638 -1.168 1.00 0.00 H new ATOM 0 HB2 GLN A 8 8.450 5.797 -1.651 1.00 0.00 H new ATOM 0 HB3 GLN A 8 9.485 5.722 -0.239 1.00 0.00 H new ATOM 0 HG2 GLN A 8 10.813 5.247 -2.180 1.00 0.00 H new ATOM 0 HG3 GLN A 8 10.678 3.781 -1.230 1.00 0.00 H new ATOM 0 HE21 GLN A 8 9.644 1.944 -2.103 1.00 0.00 H new ATOM 0 HE22 GLN A 8 9.072 1.886 -3.773 1.00 0.00 H new ATOM 123 N LYS A 9 8.886 3.042 1.690 1.00 0.00 N ATOM 124 CA LYS A 9 9.284 1.937 2.546 1.00 0.00 C ATOM 125 C LYS A 9 8.252 0.808 2.466 1.00 0.00 C ATOM 126 O LYS A 9 8.590 -0.335 2.174 1.00 0.00 O ATOM 127 CB LYS A 9 9.436 2.454 3.981 1.00 0.00 C ATOM 128 CG LYS A 9 10.061 1.402 4.910 1.00 0.00 C ATOM 129 CD LYS A 9 10.186 1.939 6.340 1.00 0.00 C ATOM 130 CE LYS A 9 10.773 0.856 7.247 1.00 0.00 C ATOM 131 NZ LYS A 9 10.874 1.317 8.643 1.00 0.00 N ATOM 0 H LYS A 9 8.744 3.915 2.198 1.00 0.00 H new ATOM 0 HA LYS A 9 10.239 1.531 2.214 1.00 0.00 H new ATOM 0 HB2 LYS A 9 10.056 3.350 3.979 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.459 2.744 4.367 1.00 0.00 H new ATOM 0 HG2 LYS A 9 9.449 0.500 4.908 1.00 0.00 H new ATOM 0 HG3 LYS A 9 11.045 1.120 4.536 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.824 2.823 6.353 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.208 2.247 6.710 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.148 -0.036 7.202 1.00 0.00 H new ATOM 0 HE3 LYS A 9 11.761 0.572 6.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 11.276 0.559 9.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 11.490 2.154 8.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.928 1.564 8.996 1.00 0.00 H new ATOM 145 N GLN A 10 6.983 1.136 2.707 1.00 0.00 N ATOM 146 CA GLN A 10 5.896 0.170 2.707 1.00 0.00 C ATOM 147 C GLN A 10 5.710 -0.418 1.299 1.00 0.00 C ATOM 148 O GLN A 10 5.528 -1.623 1.176 1.00 0.00 O ATOM 149 CB GLN A 10 4.612 0.797 3.283 1.00 0.00 C ATOM 150 CG GLN A 10 4.649 0.994 4.812 1.00 0.00 C ATOM 151 CD GLN A 10 5.744 1.948 5.286 1.00 0.00 C ATOM 152 OE1 GLN A 10 6.746 1.529 5.848 1.00 0.00 O ATOM 153 NE2 GLN A 10 5.594 3.239 5.015 1.00 0.00 N ATOM 0 H GLN A 10 6.683 2.090 2.909 1.00 0.00 H new ATOM 0 HA GLN A 10 6.146 -0.664 3.363 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.444 1.762 2.805 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.763 0.163 3.028 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.682 1.373 5.143 1.00 0.00 H new ATOM 0 HG3 GLN A 10 4.793 0.025 5.290 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.750 3.567 4.545 1.00 0.00 H new ATOM 0 HE22 GLN A 10 6.323 3.903 5.276 1.00 0.00 H new ATOM 162 N ALA A 11 5.840 0.393 0.239 1.00 0.00 N ATOM 163 CA ALA A 11 5.909 -0.046 -1.155 1.00 0.00 C ATOM 164 C ALA A 11 7.004 -1.084 -1.375 1.00 0.00 C ATOM 165 O ALA A 11 6.762 -2.101 -2.019 1.00 0.00 O ATOM 166 CB ALA A 11 6.134 1.151 -2.076 1.00 0.00 C ATOM 0 H ALA A 11 5.902 1.406 0.336 1.00 0.00 H new ATOM 0 HA ALA A 11 4.955 -0.516 -1.394 1.00 0.00 H new ATOM 0 HB1 ALA A 11 6.183 0.810 -3.110 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.310 1.855 -1.965 1.00 0.00 H new ATOM 0 HB3 ALA A 11 7.070 1.643 -1.811 1.00 0.00 H new ATOM 172 N CYS A 12 8.197 -0.851 -0.825 1.00 0.00 N ATOM 173 CA CYS A 12 9.261 -1.848 -0.870 1.00 0.00 C ATOM 174 C CYS A 12 8.793 -3.162 -0.229 1.00 0.00 C ATOM 175 O CYS A 12 9.014 -4.235 -0.794 1.00 0.00 O ATOM 176 CB CYS A 12 10.541 -1.322 -0.211 1.00 0.00 C ATOM 177 SG CYS A 12 11.290 -0.027 -1.238 1.00 0.00 S ATOM 0 H CYS A 12 8.447 0.015 -0.347 1.00 0.00 H new ATOM 0 HA CYS A 12 9.498 -2.051 -1.914 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.312 -0.925 0.778 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.248 -2.139 -0.071 1.00 0.00 H new ATOM 0 HG CYS A 12 12.372 0.410 -0.665 1.00 0.00 H new ATOM 182 N GLU A 13 8.099 -3.090 0.914 1.00 0.00 N ATOM 183 CA GLU A 13 7.552 -4.272 1.567 1.00 0.00 C ATOM 184 C GLU A 13 6.471 -4.965 0.741 1.00 0.00 C ATOM 185 O GLU A 13 6.324 -6.171 0.898 1.00 0.00 O ATOM 186 CB GLU A 13 7.012 -3.986 2.978 1.00 0.00 C ATOM 187 CG GLU A 13 8.018 -3.338 3.932 1.00 0.00 C ATOM 188 CD GLU A 13 9.376 -4.044 3.938 1.00 0.00 C ATOM 189 OE1 GLU A 13 9.401 -5.239 4.303 1.00 0.00 O ATOM 190 OE2 GLU A 13 10.367 -3.391 3.544 1.00 0.00 O ATOM 0 H GLU A 13 7.906 -2.216 1.403 1.00 0.00 H new ATOM 0 HA GLU A 13 8.403 -4.948 1.656 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.142 -3.335 2.893 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.668 -4.923 3.417 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.158 -2.295 3.650 1.00 0.00 H new ATOM 0 HG3 GLU A 13 7.608 -3.342 4.942 1.00 0.00 H new ATOM 197 N ILE A 14 5.753 -4.278 -0.162 1.00 0.00 N ATOM 198 CA ILE A 14 4.853 -4.940 -1.097 1.00 0.00 C ATOM 199 C ILE A 14 5.647 -5.929 -1.929 1.00 0.00 C ATOM 200 O ILE A 14 5.284 -7.103 -2.029 1.00 0.00 O ATOM 201 CB ILE A 14 4.136 -3.954 -2.024 1.00 0.00 C ATOM 202 CG1 ILE A 14 3.429 -2.808 -1.309 1.00 0.00 C ATOM 203 CG2 ILE A 14 3.159 -4.684 -2.952 1.00 0.00 C ATOM 204 CD1 ILE A 14 2.264 -3.194 -0.422 1.00 0.00 C ATOM 0 H ILE A 14 5.784 -3.263 -0.258 1.00 0.00 H new ATOM 0 HA ILE A 14 4.086 -5.449 -0.513 1.00 0.00 H new ATOM 0 HB ILE A 14 4.930 -3.492 -2.611 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.162 -2.278 -0.701 1.00 0.00 H new ATOM 0 HG13 ILE A 14 3.070 -2.104 -2.060 1.00 0.00 H new ATOM 0 HG21 ILE A 14 2.663 -3.961 -3.600 1.00 0.00 H new ATOM 0 HG22 ILE A 14 3.705 -5.403 -3.562 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.413 -5.208 -2.355 1.00 0.00 H new ATOM 0 HD11 ILE A 14 1.841 -2.298 0.033 1.00 0.00 H new ATOM 0 HD12 ILE A 14 1.501 -3.693 -1.020 1.00 0.00 H new ATOM 0 HD13 ILE A 14 2.610 -3.869 0.360 1.00 0.00 H new ATOM 216 N GLN A 15 6.735 -5.427 -2.521 1.00 0.00 N ATOM 217 CA GLN A 15 7.558 -6.196 -3.421 1.00 0.00 C ATOM 218 C GLN A 15 8.103 -7.383 -2.643 1.00 0.00 C ATOM 219 O GLN A 15 7.883 -8.522 -3.040 1.00 0.00 O ATOM 220 CB GLN A 15 8.668 -5.333 -4.044 1.00 0.00 C ATOM 221 CG GLN A 15 8.139 -4.118 -4.823 1.00 0.00 C ATOM 222 CD GLN A 15 7.154 -4.511 -5.923 1.00 0.00 C ATOM 223 OE1 GLN A 15 5.948 -4.540 -5.713 1.00 0.00 O ATOM 224 NE2 GLN A 15 7.644 -4.848 -7.110 1.00 0.00 N ATOM 0 H GLN A 15 7.060 -4.470 -2.380 1.00 0.00 H new ATOM 0 HA GLN A 15 6.970 -6.558 -4.264 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.333 -4.986 -3.254 1.00 0.00 H new ATOM 0 HB3 GLN A 15 9.265 -5.952 -4.714 1.00 0.00 H new ATOM 0 HG2 GLN A 15 7.651 -3.432 -4.131 1.00 0.00 H new ATOM 0 HG3 GLN A 15 8.978 -3.581 -5.266 1.00 0.00 H new ATOM 0 HE21 GLN A 15 8.651 -4.820 -7.273 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.014 -5.135 -7.859 1.00 0.00 H new ATOM 233 N LYS A 16 8.740 -7.134 -1.501 1.00 0.00 N ATOM 234 CA LYS A 16 9.392 -8.194 -0.749 1.00 0.00 C ATOM 235 C LYS A 16 8.382 -9.154 -0.129 1.00 0.00 C ATOM 236 O LYS A 16 8.687 -10.343 -0.042 1.00 0.00 O ATOM 237 CB LYS A 16 10.263 -7.569 0.350 1.00 0.00 C ATOM 238 CG LYS A 16 11.396 -6.670 -0.182 1.00 0.00 C ATOM 239 CD LYS A 16 11.697 -5.505 0.775 1.00 0.00 C ATOM 240 CE LYS A 16 12.122 -5.946 2.182 1.00 0.00 C ATOM 241 NZ LYS A 16 13.394 -6.692 2.171 1.00 0.00 N ATOM 0 H LYS A 16 8.816 -6.208 -1.080 1.00 0.00 H new ATOM 0 HA LYS A 16 10.010 -8.770 -1.437 1.00 0.00 H new ATOM 0 HB2 LYS A 16 9.628 -6.981 1.012 1.00 0.00 H new ATOM 0 HB3 LYS A 16 10.699 -8.367 0.952 1.00 0.00 H new ATOM 0 HG2 LYS A 16 12.297 -7.266 -0.323 1.00 0.00 H new ATOM 0 HG3 LYS A 16 11.118 -6.275 -1.159 1.00 0.00 H new ATOM 0 HD2 LYS A 16 12.487 -4.890 0.344 1.00 0.00 H new ATOM 0 HD3 LYS A 16 10.811 -4.876 0.855 1.00 0.00 H new ATOM 0 HE2 LYS A 16 12.223 -5.069 2.821 1.00 0.00 H new ATOM 0 HE3 LYS A 16 11.341 -6.569 2.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 13.642 -6.970 3.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 13.292 -7.544 1.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 14.146 -6.090 1.780 1.00 0.00 H new ATOM 255 N CYS A 17 7.179 -8.693 0.241 1.00 0.00 N ATOM 256 CA CYS A 17 6.094 -9.586 0.617 1.00 0.00 C ATOM 257 C CYS A 17 5.837 -10.537 -0.537 1.00 0.00 C ATOM 258 O CYS A 17 5.705 -11.737 -0.316 1.00 0.00 O ATOM 259 CB CYS A 17 4.817 -8.810 0.948 1.00 0.00 C ATOM 260 SG CYS A 17 3.330 -9.835 1.171 1.00 0.00 S ATOM 0 H CYS A 17 6.941 -7.702 0.285 1.00 0.00 H new ATOM 0 HA CYS A 17 6.382 -10.137 1.512 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.984 -8.236 1.860 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.629 -8.092 0.150 1.00 0.00 H new ATOM 262 N LEU A 18 5.771 -10.011 -1.763 1.00 0.00 N ATOM 263 CA LEU A 18 5.549 -10.815 -2.943 1.00 0.00 C ATOM 264 C LEU A 18 6.658 -11.856 -3.097 1.00 0.00 C ATOM 265 O LEU A 18 6.341 -13.019 -3.334 1.00 0.00 O ATOM 266 CB LEU A 18 5.372 -9.913 -4.186 1.00 0.00 C ATOM 267 CG LEU A 18 3.939 -10.001 -4.730 1.00 0.00 C ATOM 268 CD1 LEU A 18 3.072 -8.900 -4.110 1.00 0.00 C ATOM 269 CD2 LEU A 18 3.907 -9.809 -6.254 1.00 0.00 C ATOM 0 H LEU A 18 5.871 -9.014 -1.954 1.00 0.00 H new ATOM 0 HA LEU A 18 4.619 -11.373 -2.836 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.603 -8.880 -3.926 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.078 -10.213 -4.961 1.00 0.00 H new ATOM 0 HG LEU A 18 3.558 -10.990 -4.474 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.058 -8.971 -4.503 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.051 -9.020 -3.027 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.490 -7.924 -4.359 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.878 -9.877 -6.608 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.313 -8.829 -6.506 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.507 -10.584 -6.731 1.00 0.00 H new ATOM 281 N GLN A 19 7.933 -11.483 -2.927 1.00 0.00 N ATOM 282 CA GLN A 19 9.043 -12.439 -2.921 1.00 0.00 C ATOM 283 C GLN A 19 8.862 -13.494 -1.829 1.00 0.00 C ATOM 284 O GLN A 19 8.984 -14.684 -2.116 1.00 0.00 O ATOM 285 CB GLN A 19 10.417 -11.742 -2.860 1.00 0.00 C ATOM 286 CG GLN A 19 10.867 -11.074 -4.181 1.00 0.00 C ATOM 287 CD GLN A 19 10.225 -9.708 -4.424 1.00 0.00 C ATOM 288 OE1 GLN A 19 10.696 -8.708 -3.893 1.00 0.00 O ATOM 289 NE2 GLN A 19 9.131 -9.616 -5.177 1.00 0.00 N ATOM 0 H GLN A 19 8.221 -10.514 -2.790 1.00 0.00 H new ATOM 0 HA GLN A 19 9.024 -12.967 -3.875 1.00 0.00 H new ATOM 0 HB2 GLN A 19 10.389 -10.984 -2.077 1.00 0.00 H new ATOM 0 HB3 GLN A 19 11.168 -12.476 -2.567 1.00 0.00 H new ATOM 0 HG2 GLN A 19 11.951 -10.960 -4.170 1.00 0.00 H new ATOM 0 HG3 GLN A 19 10.624 -11.734 -5.014 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.743 -10.451 -5.617 1.00 0.00 H new ATOM 0 HE22 GLN A 19 8.681 -8.711 -5.314 1.00 0.00 H new ATOM 298 N ALA A 20 8.482 -13.083 -0.617 1.00 0.00 N ATOM 299 CA ALA A 20 8.181 -13.985 0.486 1.00 0.00 C ATOM 300 C ALA A 20 6.948 -14.870 0.231 1.00 0.00 C ATOM 301 O ALA A 20 6.751 -15.836 0.966 1.00 0.00 O ATOM 302 CB ALA A 20 8.015 -13.165 1.770 1.00 0.00 C ATOM 0 H ALA A 20 8.375 -12.098 -0.375 1.00 0.00 H new ATOM 0 HA ALA A 20 9.018 -14.675 0.588 1.00 0.00 H new ATOM 0 HB1 ALA A 20 7.789 -13.833 2.601 1.00 0.00 H new ATOM 0 HB2 ALA A 20 8.938 -12.625 1.979 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.199 -12.453 1.644 1.00 0.00 H new ATOM 308 N ASN A 21 6.122 -14.575 -0.786 1.00 0.00 N ATOM 309 CA ASN A 21 4.848 -15.242 -1.036 1.00 0.00 C ATOM 310 C ASN A 21 4.761 -15.823 -2.450 1.00 0.00 C ATOM 311 O ASN A 21 3.686 -16.271 -2.840 1.00 0.00 O ATOM 312 CB ASN A 21 3.696 -14.280 -0.718 1.00 0.00 C ATOM 313 CG ASN A 21 3.509 -14.158 0.790 1.00 0.00 C ATOM 314 OD1 ASN A 21 2.854 -14.984 1.413 1.00 0.00 O ATOM 315 ND2 ASN A 21 4.098 -13.149 1.408 1.00 0.00 N ATOM 0 H ASN A 21 6.333 -13.848 -1.469 1.00 0.00 H new ATOM 0 HA ASN A 21 4.769 -16.102 -0.371 1.00 0.00 H new ATOM 0 HB2 ASN A 21 3.904 -13.299 -1.146 1.00 0.00 H new ATOM 0 HB3 ASN A 21 2.775 -14.640 -1.177 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.011 -13.049 2.419 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.640 -12.470 0.874 1.00 0.00 H new ATOM 322 N SER A 22 5.860 -15.848 -3.225 1.00 0.00 N ATOM 323 CA SER A 22 5.885 -16.397 -4.585 1.00 0.00 C ATOM 324 C SER A 22 4.872 -15.684 -5.478 1.00 0.00 C ATOM 325 O SER A 22 4.178 -16.286 -6.296 1.00 0.00 O ATOM 326 CB SER A 22 5.688 -17.912 -4.581 1.00 0.00 C ATOM 327 OG SER A 22 6.596 -18.520 -3.684 1.00 0.00 O ATOM 0 H SER A 22 6.762 -15.483 -2.918 1.00 0.00 H new ATOM 0 HA SER A 22 6.873 -16.213 -5.006 1.00 0.00 H new ATOM 0 HB2 SER A 22 4.665 -18.152 -4.293 1.00 0.00 H new ATOM 0 HB3 SER A 22 5.837 -18.308 -5.585 1.00 0.00 H new ATOM 0 HG SER A 22 6.460 -19.490 -3.688 1.00 0.00 H new ATOM 333 N TYR A 23 4.804 -14.369 -5.284 1.00 0.00 N ATOM 334 CA TYR A 23 4.129 -13.387 -6.099 1.00 0.00 C ATOM 335 C TYR A 23 2.609 -13.422 -6.008 1.00 0.00 C ATOM 336 O TYR A 23 1.905 -12.748 -6.762 1.00 0.00 O ATOM 337 CB TYR A 23 4.748 -13.406 -7.500 1.00 0.00 C ATOM 338 CG TYR A 23 6.272 -13.389 -7.475 1.00 0.00 C ATOM 339 CD1 TYR A 23 6.938 -12.639 -6.492 1.00 0.00 C ATOM 340 CD2 TYR A 23 7.029 -14.223 -8.319 1.00 0.00 C ATOM 341 CE1 TYR A 23 8.317 -12.662 -6.361 1.00 0.00 C ATOM 342 CE2 TYR A 23 8.429 -14.284 -8.179 1.00 0.00 C ATOM 343 CZ TYR A 23 9.087 -13.489 -7.207 1.00 0.00 C ATOM 344 OH TYR A 23 10.437 -13.545 -7.046 1.00 0.00 O ATOM 0 H TYR A 23 5.262 -13.936 -4.482 1.00 0.00 H new ATOM 0 HA TYR A 23 4.305 -12.390 -5.695 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.408 -14.296 -8.030 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.389 -12.544 -8.062 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.358 -12.026 -5.818 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.536 -14.817 -9.075 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.801 -12.050 -5.615 1.00 0.00 H new ATOM 0 HE2 TYR A 23 9.004 -14.940 -8.815 1.00 0.00 H new ATOM 0 HH TYR A 23 10.820 -14.160 -7.706 1.00 0.00 H new ATOM 354 N MET A 24 2.110 -14.142 -5.005 1.00 0.00 N ATOM 355 CA MET A 24 0.722 -14.168 -4.615 1.00 0.00 C ATOM 356 C MET A 24 0.341 -12.837 -3.969 1.00 0.00 C ATOM 357 O MET A 24 0.341 -12.701 -2.744 1.00 0.00 O ATOM 358 CB MET A 24 0.455 -15.371 -3.697 1.00 0.00 C ATOM 359 CG MET A 24 0.803 -16.686 -4.402 1.00 0.00 C ATOM 360 SD MET A 24 0.128 -18.169 -3.605 1.00 0.00 S ATOM 361 CE MET A 24 1.289 -18.342 -2.224 1.00 0.00 C ATOM 0 H MET A 24 2.695 -14.744 -4.425 1.00 0.00 H new ATOM 0 HA MET A 24 0.090 -14.293 -5.494 1.00 0.00 H new ATOM 0 HB2 MET A 24 1.045 -15.276 -2.785 1.00 0.00 H new ATOM 0 HB3 MET A 24 -0.593 -15.380 -3.399 1.00 0.00 H new ATOM 0 HG2 MET A 24 0.437 -16.642 -5.428 1.00 0.00 H new ATOM 0 HG3 MET A 24 1.888 -16.779 -4.455 1.00 0.00 H new ATOM 0 HE1 MET A 24 0.929 -19.110 -1.540 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.269 -18.628 -2.606 1.00 0.00 H new ATOM 0 HE3 MET A 24 1.369 -17.393 -1.694 1.00 0.00 H new ATOM 371 N GLU A 25 -0.037 -11.853 -4.792 1.00 0.00 N ATOM 372 CA GLU A 25 -0.597 -10.592 -4.323 1.00 0.00 C ATOM 373 C GLU A 25 -1.797 -10.822 -3.392 1.00 0.00 C ATOM 374 O GLU A 25 -2.044 -10.000 -2.516 1.00 0.00 O ATOM 375 CB GLU A 25 -0.994 -9.705 -5.518 1.00 0.00 C ATOM 376 CG GLU A 25 -0.939 -8.222 -5.129 1.00 0.00 C ATOM 377 CD GLU A 25 -1.839 -7.339 -6.000 1.00 0.00 C ATOM 378 OE1 GLU A 25 -1.540 -7.227 -7.207 1.00 0.00 O ATOM 379 OE2 GLU A 25 -2.813 -6.786 -5.432 1.00 0.00 O ATOM 0 H GLU A 25 0.040 -11.915 -5.807 1.00 0.00 H new ATOM 0 HA GLU A 25 0.171 -10.077 -3.746 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.323 -9.892 -6.356 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -1.999 -9.962 -5.851 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -1.235 -8.115 -4.085 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.090 -7.870 -5.206 1.00 0.00 H new ATOM 386 N SER A 26 -2.499 -11.955 -3.524 1.00 0.00 N ATOM 387 CA SER A 26 -3.541 -12.430 -2.623 1.00 0.00 C ATOM 388 C SER A 26 -3.085 -12.438 -1.157 1.00 0.00 C ATOM 389 O SER A 26 -3.836 -12.024 -0.276 1.00 0.00 O ATOM 390 CB SER A 26 -3.942 -13.847 -3.054 1.00 0.00 C ATOM 391 OG SER A 26 -4.039 -13.932 -4.465 1.00 0.00 O ATOM 0 H SER A 26 -2.343 -12.593 -4.304 1.00 0.00 H new ATOM 0 HA SER A 26 -4.390 -11.749 -2.686 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.206 -14.565 -2.691 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.897 -14.113 -2.602 1.00 0.00 H new ATOM 0 HG SER A 26 -4.294 -14.843 -4.721 1.00 0.00 H new ATOM 397 N LYS A 27 -1.848 -12.876 -0.893 1.00 0.00 N ATOM 398 CA LYS A 27 -1.230 -12.836 0.424 1.00 0.00 C ATOM 399 C LYS A 27 -0.914 -11.385 0.779 1.00 0.00 C ATOM 400 O LYS A 27 -1.236 -10.903 1.867 1.00 0.00 O ATOM 401 CB LYS A 27 0.061 -13.676 0.427 1.00 0.00 C ATOM 402 CG LYS A 27 -0.137 -15.167 0.088 1.00 0.00 C ATOM 403 CD LYS A 27 -0.416 -16.013 1.332 1.00 0.00 C ATOM 404 CE LYS A 27 -0.684 -17.462 0.921 1.00 0.00 C ATOM 405 NZ LYS A 27 -0.926 -18.319 2.095 1.00 0.00 N ATOM 0 H LYS A 27 -1.242 -13.275 -1.609 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.914 -13.252 1.163 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.760 -13.245 -0.290 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.525 -13.600 1.410 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.965 -15.271 -0.613 1.00 0.00 H new ATOM 0 HG3 LYS A 27 0.754 -15.545 -0.413 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.435 -15.969 2.012 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.275 -15.613 1.871 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.548 -17.499 0.257 1.00 0.00 H new ATOM 0 HE3 LYS A 27 0.167 -17.845 0.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -1.104 -19.295 1.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.092 -18.302 2.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.753 -17.967 2.617 1.00 0.00 H new ATOM 419 N CYS A 28 -0.299 -10.668 -0.165 1.00 0.00 N ATOM 420 CA CYS A 28 0.188 -9.317 0.014 1.00 0.00 C ATOM 421 C CYS A 28 -0.935 -8.274 0.077 1.00 0.00 C ATOM 422 O CYS A 28 -0.640 -7.100 0.284 1.00 0.00 O ATOM 423 CB CYS A 28 1.275 -9.109 -1.037 1.00 0.00 C ATOM 424 SG CYS A 28 2.646 -10.264 -0.721 1.00 0.00 S ATOM 0 H CYS A 28 -0.126 -11.033 -1.102 1.00 0.00 H new ATOM 0 HA CYS A 28 0.641 -9.168 0.994 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.868 -9.273 -2.035 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.636 -8.081 -1.005 1.00 0.00 H new ATOM 426 N GLN A 29 -2.216 -8.669 0.023 1.00 0.00 N ATOM 427 CA GLN A 29 -3.315 -7.763 0.364 1.00 0.00 C ATOM 428 C GLN A 29 -3.115 -7.209 1.792 1.00 0.00 C ATOM 429 O GLN A 29 -3.509 -6.074 2.052 1.00 0.00 O ATOM 430 CB GLN A 29 -4.702 -8.420 0.234 1.00 0.00 C ATOM 431 CG GLN A 29 -5.081 -8.954 -1.158 1.00 0.00 C ATOM 432 CD GLN A 29 -4.949 -7.944 -2.301 1.00 0.00 C ATOM 433 OE1 GLN A 29 -5.800 -7.085 -2.523 1.00 0.00 O ATOM 434 NE2 GLN A 29 -3.884 -8.058 -3.078 1.00 0.00 N ATOM 0 H GLN A 29 -2.512 -9.605 -0.252 1.00 0.00 H new ATOM 0 HA GLN A 29 -3.290 -6.947 -0.358 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -4.756 -9.246 0.943 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -5.454 -7.691 0.536 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -4.453 -9.816 -1.382 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.111 -9.309 -1.125 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.185 -8.775 -2.883 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.762 -7.429 -3.872 1.00 0.00 H new ATOM 443 N ALA A 30 -2.442 -7.962 2.682 1.00 0.00 N ATOM 444 CA ALA A 30 -2.029 -7.528 4.013 1.00 0.00 C ATOM 445 C ALA A 30 -1.159 -6.277 3.957 1.00 0.00 C ATOM 446 O ALA A 30 -1.433 -5.272 4.604 1.00 0.00 O ATOM 447 CB ALA A 30 -1.213 -8.645 4.681 1.00 0.00 C ATOM 0 H ALA A 30 -2.165 -8.922 2.478 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.932 -7.303 4.580 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -0.903 -8.324 5.675 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -1.825 -9.543 4.764 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.331 -8.862 4.078 1.00 0.00 H new ATOM 453 N VAL A 31 -0.066 -6.362 3.207 1.00 0.00 N ATOM 454 CA VAL A 31 0.928 -5.318 3.121 1.00 0.00 C ATOM 455 C VAL A 31 0.405 -4.172 2.243 1.00 0.00 C ATOM 456 O VAL A 31 0.765 -3.019 2.470 1.00 0.00 O ATOM 457 CB VAL A 31 2.239 -5.978 2.672 1.00 0.00 C ATOM 458 CG1 VAL A 31 2.156 -6.510 1.252 1.00 0.00 C ATOM 459 CG2 VAL A 31 3.474 -5.115 2.835 1.00 0.00 C ATOM 0 H VAL A 31 0.151 -7.177 2.634 1.00 0.00 H new ATOM 0 HA VAL A 31 1.135 -4.835 4.076 1.00 0.00 H new ATOM 0 HB VAL A 31 2.360 -6.814 3.361 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.107 -6.968 0.979 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.363 -7.255 1.188 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.939 -5.689 0.568 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.350 -5.665 2.492 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.363 -4.205 2.245 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.599 -4.853 3.886 1.00 0.00 H new ATOM 469 N ILE A 32 -0.516 -4.446 1.306 1.00 0.00 N ATOM 470 CA ILE A 32 -1.245 -3.412 0.598 1.00 0.00 C ATOM 471 C ILE A 32 -2.067 -2.643 1.635 1.00 0.00 C ATOM 472 O ILE A 32 -2.007 -1.418 1.650 1.00 0.00 O ATOM 473 CB ILE A 32 -2.067 -4.022 -0.562 1.00 0.00 C ATOM 474 CG1 ILE A 32 -1.106 -4.564 -1.648 1.00 0.00 C ATOM 475 CG2 ILE A 32 -3.060 -3.041 -1.224 1.00 0.00 C ATOM 476 CD1 ILE A 32 -1.734 -5.617 -2.555 1.00 0.00 C ATOM 0 H ILE A 32 -0.768 -5.394 1.026 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.580 -2.700 0.109 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.664 -4.818 -0.116 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.758 -3.732 -2.260 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.229 -4.992 -1.163 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -3.594 -3.550 -2.026 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -3.774 -2.688 -0.480 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.514 -2.192 -1.634 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.000 -5.949 -3.290 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -2.057 -6.468 -1.955 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.594 -5.188 -3.069 1.00 0.00 H new ATOM 488 N GLN A 33 -2.737 -3.333 2.567 1.00 0.00 N ATOM 489 CA GLN A 33 -3.414 -2.714 3.687 1.00 0.00 C ATOM 490 C GLN A 33 -2.476 -1.849 4.528 1.00 0.00 C ATOM 491 O GLN A 33 -2.924 -0.852 5.098 1.00 0.00 O ATOM 492 CB GLN A 33 -4.104 -3.801 4.526 1.00 0.00 C ATOM 493 CG GLN A 33 -5.464 -3.359 5.044 1.00 0.00 C ATOM 494 CD GLN A 33 -6.442 -2.910 3.959 1.00 0.00 C ATOM 495 OE1 GLN A 33 -7.071 -1.859 4.070 1.00 0.00 O ATOM 496 NE2 GLN A 33 -6.553 -3.656 2.863 1.00 0.00 N ATOM 0 H GLN A 33 -2.818 -4.350 2.554 1.00 0.00 H new ATOM 0 HA GLN A 33 -4.172 -2.032 3.300 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.223 -4.701 3.922 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -3.466 -4.065 5.369 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -5.912 -4.183 5.600 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -5.321 -2.539 5.748 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -6.026 -4.526 2.783 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -7.165 -3.358 2.103 1.00 0.00 H new ATOM 505 N GLU A 34 -1.179 -2.165 4.567 1.00 0.00 N ATOM 506 CA GLU A 34 -0.221 -1.306 5.218 1.00 0.00 C ATOM 507 C GLU A 34 0.088 -0.055 4.380 1.00 0.00 C ATOM 508 O GLU A 34 0.119 1.047 4.932 1.00 0.00 O ATOM 509 CB GLU A 34 1.031 -2.114 5.565 1.00 0.00 C ATOM 510 CG GLU A 34 1.880 -1.258 6.487 1.00 0.00 C ATOM 511 CD GLU A 34 3.110 -2.013 6.992 1.00 0.00 C ATOM 512 OE1 GLU A 34 3.965 -2.343 6.140 1.00 0.00 O ATOM 513 OE2 GLU A 34 3.171 -2.253 8.216 1.00 0.00 O ATOM 0 H GLU A 34 -0.782 -3.009 4.154 1.00 0.00 H new ATOM 0 HA GLU A 34 -0.650 -0.932 6.148 1.00 0.00 H new ATOM 0 HB2 GLU A 34 0.761 -3.051 6.052 1.00 0.00 H new ATOM 0 HB3 GLU A 34 1.585 -2.372 4.662 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.197 -0.359 5.958 1.00 0.00 H new ATOM 0 HG3 GLU A 34 1.279 -0.933 7.336 1.00 0.00 H new ATOM 520 N LEU A 35 0.292 -0.183 3.059 1.00 0.00 N ATOM 521 CA LEU A 35 0.497 0.983 2.204 1.00 0.00 C ATOM 522 C LEU A 35 -0.742 1.869 2.187 1.00 0.00 C ATOM 523 O LEU A 35 -0.597 3.082 2.101 1.00 0.00 O ATOM 524 CB LEU A 35 0.930 0.633 0.772 1.00 0.00 C ATOM 525 CG LEU A 35 2.327 1.053 0.329 1.00 0.00 C ATOM 526 CD1 LEU A 35 2.467 0.853 -1.180 1.00 0.00 C ATOM 527 CD2 LEU A 35 2.605 2.531 0.591 1.00 0.00 C ATOM 0 H LEU A 35 0.318 -1.077 2.569 1.00 0.00 H new ATOM 0 HA LEU A 35 1.328 1.533 2.646 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.852 -0.448 0.653 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.212 1.082 0.086 1.00 0.00 H new ATOM 0 HG LEU A 35 3.026 0.442 0.900 1.00 0.00 H new ATOM 0 HD11 LEU A 35 3.466 1.154 -1.496 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.310 -0.198 -1.424 1.00 0.00 H new ATOM 0 HD13 LEU A 35 1.725 1.460 -1.698 1.00 0.00 H new ATOM 0 HD21 LEU A 35 3.613 2.776 0.257 1.00 0.00 H new ATOM 0 HD22 LEU A 35 1.884 3.139 0.045 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.517 2.734 1.658 1.00 0.00 H new ATOM 539 N ARG A 36 -1.940 1.298 2.335 1.00 0.00 N ATOM 540 CA ARG A 36 -3.195 2.034 2.474 1.00 0.00 C ATOM 541 C ARG A 36 -3.101 2.972 3.665 1.00 0.00 C ATOM 542 O ARG A 36 -3.252 4.187 3.552 1.00 0.00 O ATOM 543 CB ARG A 36 -4.342 1.046 2.738 1.00 0.00 C ATOM 544 CG ARG A 36 -5.281 0.803 1.564 1.00 0.00 C ATOM 545 CD ARG A 36 -5.315 -0.694 1.246 1.00 0.00 C ATOM 546 NE ARG A 36 -6.234 -1.107 0.183 1.00 0.00 N ATOM 547 CZ ARG A 36 -7.462 -1.613 0.352 1.00 0.00 C ATOM 548 NH1 ARG A 36 -8.089 -1.586 1.526 1.00 0.00 N ATOM 549 NH2 ARG A 36 -8.073 -2.204 -0.663 1.00 0.00 N ATOM 0 H ARG A 36 -2.065 0.286 2.362 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.380 2.596 1.559 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.913 0.091 3.041 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.929 1.414 3.580 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -6.283 1.158 1.805 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.945 1.364 0.692 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.308 -1.009 0.971 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.580 -1.232 2.156 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.907 -0.999 -0.777 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -7.634 -1.169 2.338 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -9.025 -1.982 1.614 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -7.608 -2.272 -1.568 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -9.009 -2.591 -0.540 1.00 0.00 H new ATOM 563 N LYS A 37 -2.861 2.352 4.818 1.00 0.00 N ATOM 564 CA LYS A 37 -2.781 3.014 6.116 1.00 0.00 C ATOM 565 C LYS A 37 -1.671 4.055 6.129 1.00 0.00 C ATOM 566 O LYS A 37 -1.843 5.127 6.715 1.00 0.00 O ATOM 567 CB LYS A 37 -2.528 1.983 7.227 1.00 0.00 C ATOM 568 CG LYS A 37 -3.772 1.162 7.587 1.00 0.00 C ATOM 569 CD LYS A 37 -3.355 -0.019 8.478 1.00 0.00 C ATOM 570 CE LYS A 37 -4.550 -0.751 9.093 1.00 0.00 C ATOM 571 NZ LYS A 37 -5.461 -1.298 8.073 1.00 0.00 N ATOM 0 H LYS A 37 -2.712 1.345 4.876 1.00 0.00 H new ATOM 0 HA LYS A 37 -3.733 3.514 6.295 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -1.734 1.307 6.911 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.172 2.500 8.118 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -4.498 1.787 8.107 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.257 0.797 6.681 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -2.768 -0.723 7.888 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -2.708 0.345 9.276 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -4.189 -1.562 9.726 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -5.100 -0.065 9.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -6.414 -0.906 8.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -5.116 -1.041 7.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -5.497 -2.334 8.159 1.00 0.00 H new ATOM 585 N CYS A 38 -0.553 3.749 5.468 1.00 0.00 N ATOM 586 CA CYS A 38 0.501 4.706 5.240 1.00 0.00 C ATOM 587 C CYS A 38 -0.028 5.855 4.396 1.00 0.00 C ATOM 588 O CYS A 38 0.126 7.004 4.765 1.00 0.00 O ATOM 589 CB CYS A 38 1.687 4.038 4.550 1.00 0.00 C ATOM 590 SG CYS A 38 3.072 5.192 4.365 1.00 0.00 S ATOM 0 H CYS A 38 -0.364 2.825 5.080 1.00 0.00 H new ATOM 0 HA CYS A 38 0.842 5.097 6.199 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.007 3.171 5.129 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.382 3.672 3.570 1.00 0.00 H new ATOM 592 N CYS A 39 -0.647 5.561 3.259 1.00 0.00 N ATOM 593 CA CYS A 39 -1.036 6.556 2.278 1.00 0.00 C ATOM 594 C CYS A 39 -2.028 7.554 2.847 1.00 0.00 C ATOM 595 O CYS A 39 -1.873 8.765 2.697 1.00 0.00 O ATOM 596 CB CYS A 39 -1.611 5.819 1.089 1.00 0.00 C ATOM 597 SG CYS A 39 -2.101 6.792 -0.344 1.00 0.00 S ATOM 0 H CYS A 39 -0.895 4.608 2.992 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.167 7.141 1.977 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.874 5.086 0.760 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -2.484 5.262 1.430 1.00 0.00 H new ATOM 599 N ALA A 40 -3.021 7.022 3.553 1.00 0.00 N ATOM 600 CA ALA A 40 -4.093 7.803 4.127 1.00 0.00 C ATOM 601 C ALA A 40 -3.630 8.686 5.290 1.00 0.00 C ATOM 602 O ALA A 40 -4.435 9.437 5.836 1.00 0.00 O ATOM 603 CB ALA A 40 -5.229 6.865 4.550 1.00 0.00 C ATOM 0 H ALA A 40 -3.098 6.022 3.741 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.455 8.492 3.364 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.041 7.449 4.984 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.597 6.323 3.679 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.858 6.155 5.289 1.00 0.00 H new ATOM 609 N GLN A 41 -2.351 8.614 5.676 1.00 0.00 N ATOM 610 CA GLN A 41 -1.782 9.362 6.765 1.00 0.00 C ATOM 611 C GLN A 41 -1.311 10.748 6.311 1.00 0.00 C ATOM 612 O GLN A 41 -0.864 11.539 7.137 1.00 0.00 O ATOM 613 CB GLN A 41 -0.613 8.521 7.275 1.00 0.00 C ATOM 614 CG GLN A 41 -0.457 8.498 8.771 1.00 0.00 C ATOM 615 CD GLN A 41 -1.613 7.822 9.518 1.00 0.00 C ATOM 616 OE1 GLN A 41 -2.027 8.290 10.569 1.00 0.00 O ATOM 617 NE2 GLN A 41 -2.160 6.714 9.024 1.00 0.00 N ATOM 0 H GLN A 41 -1.674 8.008 5.213 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.519 9.543 7.548 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -0.739 7.498 6.921 1.00 0.00 H new ATOM 0 HB3 GLN A 41 0.309 8.900 6.834 1.00 0.00 H new ATOM 0 HG2 GLN A 41 0.471 7.983 9.019 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -0.358 9.523 9.130 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -1.816 6.322 8.147 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -2.924 6.256 9.522 1.00 0.00 H new ATOM 626 N TYR A 42 -1.376 11.029 5.001 1.00 0.00 N ATOM 627 CA TYR A 42 -0.771 12.177 4.366 1.00 0.00 C ATOM 628 C TYR A 42 -1.708 12.768 3.311 1.00 0.00 C ATOM 629 O TYR A 42 -2.599 12.067 2.819 1.00 0.00 O ATOM 630 CB TYR A 42 0.538 11.747 3.694 1.00 0.00 C ATOM 631 CG TYR A 42 1.558 11.134 4.631 1.00 0.00 C ATOM 632 CD1 TYR A 42 1.518 9.753 4.863 1.00 0.00 C ATOM 633 CD2 TYR A 42 2.514 11.922 5.295 1.00 0.00 C ATOM 634 CE1 TYR A 42 2.462 9.133 5.694 1.00 0.00 C ATOM 635 CE2 TYR A 42 3.429 11.324 6.180 1.00 0.00 C ATOM 636 CZ TYR A 42 3.402 9.924 6.390 1.00 0.00 C ATOM 637 OH TYR A 42 4.247 9.336 7.281 1.00 0.00 O ATOM 0 H TYR A 42 -1.874 10.431 4.342 1.00 0.00 H new ATOM 0 HA TYR A 42 -0.576 12.935 5.124 1.00 0.00 H new ATOM 0 HB2 TYR A 42 0.308 11.028 2.908 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.985 12.616 3.210 1.00 0.00 H new ATOM 0 HD1 TYR A 42 0.749 9.157 4.395 1.00 0.00 H new ATOM 0 HD2 TYR A 42 2.546 12.988 5.125 1.00 0.00 H new ATOM 0 HE1 TYR A 42 2.470 8.058 5.801 1.00 0.00 H new ATOM 0 HE2 TYR A 42 4.153 11.933 6.700 1.00 0.00 H new ATOM 0 HH TYR A 42 4.832 10.016 7.675 1.00 0.00 H new ATOM 647 N PRO A 43 -1.498 14.034 2.903 1.00 0.00 N ATOM 648 CA PRO A 43 -2.123 14.567 1.702 1.00 0.00 C ATOM 649 C PRO A 43 -1.472 13.789 0.550 1.00 0.00 C ATOM 650 O PRO A 43 -0.283 13.952 0.309 1.00 0.00 O ATOM 651 CB PRO A 43 -1.806 16.067 1.702 1.00 0.00 C ATOM 652 CG PRO A 43 -0.518 16.178 2.522 1.00 0.00 C ATOM 653 CD PRO A 43 -0.623 15.025 3.522 1.00 0.00 C ATOM 0 HA PRO A 43 -3.205 14.460 1.626 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.667 16.445 0.689 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -2.614 16.645 2.150 1.00 0.00 H new ATOM 0 HG2 PRO A 43 0.367 16.083 1.893 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -0.447 17.141 3.028 1.00 0.00 H new ATOM 0 HD2 PRO A 43 0.359 14.601 3.733 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -1.033 15.368 4.472 1.00 0.00 H new ATOM 661 N LYS A 44 -2.227 12.923 -0.131 1.00 0.00 N ATOM 662 CA LYS A 44 -1.754 11.876 -1.052 1.00 0.00 C ATOM 663 C LYS A 44 -0.579 12.241 -1.967 1.00 0.00 C ATOM 664 O LYS A 44 0.349 11.445 -2.114 1.00 0.00 O ATOM 665 CB LYS A 44 -2.940 11.322 -1.868 1.00 0.00 C ATOM 666 CG LYS A 44 -4.210 11.030 -1.045 1.00 0.00 C ATOM 667 CD LYS A 44 -3.946 10.061 0.114 1.00 0.00 C ATOM 668 CE LYS A 44 -5.178 9.866 0.997 1.00 0.00 C ATOM 669 NZ LYS A 44 -5.356 11.000 1.925 1.00 0.00 N ATOM 0 H LYS A 44 -3.244 12.931 -0.053 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.333 11.109 -0.402 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -3.189 12.037 -2.652 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -2.625 10.403 -2.362 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -4.607 11.965 -0.650 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -4.975 10.610 -1.699 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.631 9.097 -0.286 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.123 10.439 0.720 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -6.064 9.763 0.371 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.079 8.941 1.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -5.877 10.681 2.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -4.425 11.364 2.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -5.892 11.755 1.452 1.00 0.00 H new ATOM 683 N GLY A 45 -0.581 13.462 -2.509 1.00 0.00 N ATOM 684 CA GLY A 45 0.494 14.006 -3.340 1.00 0.00 C ATOM 685 C GLY A 45 1.866 14.050 -2.650 1.00 0.00 C ATOM 686 O GLY A 45 2.876 14.237 -3.322 1.00 0.00 O ATOM 0 H GLY A 45 -1.352 14.117 -2.378 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.575 13.406 -4.247 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.223 15.016 -3.649 1.00 0.00 H new ATOM 690 N ARG A 46 1.922 13.834 -1.328 1.00 0.00 N ATOM 691 CA ARG A 46 3.112 13.616 -0.527 1.00 0.00 C ATOM 692 C ARG A 46 3.979 12.501 -1.099 1.00 0.00 C ATOM 693 O ARG A 46 5.197 12.548 -0.917 1.00 0.00 O ATOM 694 CB ARG A 46 2.613 13.213 0.876 1.00 0.00 C ATOM 695 CG ARG A 46 3.696 12.780 1.865 1.00 0.00 C ATOM 696 CD ARG A 46 4.412 13.999 2.441 1.00 0.00 C ATOM 697 NE ARG A 46 5.705 13.670 3.064 1.00 0.00 N ATOM 698 CZ ARG A 46 6.864 13.397 2.437 1.00 0.00 C ATOM 699 NH1 ARG A 46 6.948 13.204 1.117 1.00 0.00 N ATOM 700 NH2 ARG A 46 7.985 13.298 3.151 1.00 0.00 N ATOM 0 H ARG A 46 1.074 13.807 -0.762 1.00 0.00 H new ATOM 0 HA ARG A 46 3.726 14.516 -0.508 1.00 0.00 H new ATOM 0 HB2 ARG A 46 2.071 14.056 1.305 1.00 0.00 H new ATOM 0 HB3 ARG A 46 1.899 12.397 0.767 1.00 0.00 H new ATOM 0 HG2 ARG A 46 3.249 12.199 2.671 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.415 12.131 1.365 1.00 0.00 H new ATOM 0 HD2 ARG A 46 4.574 14.727 1.646 1.00 0.00 H new ATOM 0 HD3 ARG A 46 3.769 14.474 3.182 1.00 0.00 H new ATOM 0 HE ARG A 46 5.724 13.646 4.084 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.110 13.261 0.539 1.00 0.00 H new ATOM 0 HH12 ARG A 46 7.850 12.999 0.688 1.00 0.00 H new ATOM 0 HH21 ARG A 46 7.959 13.429 4.162 1.00 0.00 H new ATOM 0 HH22 ARG A 46 8.869 13.091 2.686 1.00 0.00 H new ATOM 714 N SER A 47 3.370 11.474 -1.700 1.00 0.00 N ATOM 715 CA SER A 47 4.048 10.252 -2.046 1.00 0.00 C ATOM 716 C SER A 47 3.593 9.719 -3.397 1.00 0.00 C ATOM 717 O SER A 47 2.411 9.734 -3.750 1.00 0.00 O ATOM 718 CB SER A 47 3.856 9.273 -0.886 1.00 0.00 C ATOM 719 OG SER A 47 3.941 7.918 -1.274 1.00 0.00 O ATOM 0 H SER A 47 2.383 11.482 -1.956 1.00 0.00 H new ATOM 0 HA SER A 47 5.117 10.421 -2.178 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.609 9.473 -0.124 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.883 9.451 -0.427 1.00 0.00 H new ATOM 0 HG SER A 47 4.804 7.550 -0.990 1.00 0.00 H new ATOM 725 N VAL A 48 4.577 9.207 -4.132 1.00 0.00 N ATOM 726 CA VAL A 48 4.416 8.618 -5.443 1.00 0.00 C ATOM 727 C VAL A 48 3.679 7.292 -5.298 1.00 0.00 C ATOM 728 O VAL A 48 2.640 7.090 -5.923 1.00 0.00 O ATOM 729 CB VAL A 48 5.779 8.431 -6.146 1.00 0.00 C ATOM 730 CG1 VAL A 48 5.516 8.117 -7.625 1.00 0.00 C ATOM 731 CG2 VAL A 48 6.694 9.662 -6.033 1.00 0.00 C ATOM 0 H VAL A 48 5.545 9.195 -3.810 1.00 0.00 H new ATOM 0 HA VAL A 48 3.830 9.289 -6.071 1.00 0.00 H new ATOM 0 HB VAL A 48 6.302 7.614 -5.650 1.00 0.00 H new ATOM 0 HG11 VAL A 48 6.466 7.981 -8.142 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.926 7.204 -7.704 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.970 8.943 -8.081 1.00 0.00 H new ATOM 0 HG21 VAL A 48 7.634 9.465 -6.547 1.00 0.00 H new ATOM 0 HG22 VAL A 48 6.204 10.522 -6.489 1.00 0.00 H new ATOM 0 HG23 VAL A 48 6.893 9.873 -4.982 1.00 0.00 H new ATOM 741 N VAL A 49 4.190 6.394 -4.453 1.00 0.00 N ATOM 742 CA VAL A 49 3.601 5.078 -4.256 1.00 0.00 C ATOM 743 C VAL A 49 2.174 5.208 -3.713 1.00 0.00 C ATOM 744 O VAL A 49 1.298 4.470 -4.150 1.00 0.00 O ATOM 745 CB VAL A 49 4.503 4.208 -3.361 1.00 0.00 C ATOM 746 CG1 VAL A 49 5.961 4.184 -3.840 1.00 0.00 C ATOM 747 CG2 VAL A 49 4.535 4.704 -1.917 1.00 0.00 C ATOM 0 H VAL A 49 5.023 6.563 -3.889 1.00 0.00 H new ATOM 0 HA VAL A 49 3.530 4.569 -5.217 1.00 0.00 H new ATOM 0 HB VAL A 49 4.064 3.212 -3.421 1.00 0.00 H new ATOM 0 HG11 VAL A 49 6.553 3.556 -3.174 1.00 0.00 H new ATOM 0 HG12 VAL A 49 6.005 3.781 -4.852 1.00 0.00 H new ATOM 0 HG13 VAL A 49 6.362 5.197 -3.835 1.00 0.00 H new ATOM 0 HG21 VAL A 49 5.184 4.059 -1.325 1.00 0.00 H new ATOM 0 HG22 VAL A 49 4.917 5.725 -1.891 1.00 0.00 H new ATOM 0 HG23 VAL A 49 3.527 4.683 -1.503 1.00 0.00 H new ATOM 757 N CYS A 50 1.925 6.177 -2.819 1.00 0.00 N ATOM 758 CA CYS A 50 0.611 6.468 -2.268 1.00 0.00 C ATOM 759 C CYS A 50 -0.309 7.021 -3.370 1.00 0.00 C ATOM 760 O CYS A 50 -1.486 6.663 -3.441 1.00 0.00 O ATOM 761 CB CYS A 50 0.774 7.502 -1.149 1.00 0.00 C ATOM 762 SG CYS A 50 -0.724 8.280 -0.498 1.00 0.00 S ATOM 0 H CYS A 50 2.656 6.790 -2.456 1.00 0.00 H new ATOM 0 HA CYS A 50 0.162 5.558 -1.870 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.289 7.019 -0.319 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.430 8.292 -1.515 1.00 0.00 H new ATOM 764 N SER A 51 0.235 7.841 -4.277 1.00 0.00 N ATOM 765 CA SER A 51 -0.493 8.291 -5.454 1.00 0.00 C ATOM 766 C SER A 51 -0.808 7.108 -6.381 1.00 0.00 C ATOM 767 O SER A 51 -1.834 7.128 -7.058 1.00 0.00 O ATOM 768 CB SER A 51 0.287 9.396 -6.178 1.00 0.00 C ATOM 769 OG SER A 51 0.536 10.488 -5.311 1.00 0.00 O ATOM 0 H SER A 51 1.185 8.205 -4.211 1.00 0.00 H new ATOM 0 HA SER A 51 -1.445 8.717 -5.138 1.00 0.00 H new ATOM 0 HB2 SER A 51 1.232 8.997 -6.548 1.00 0.00 H new ATOM 0 HB3 SER A 51 -0.277 9.737 -7.046 1.00 0.00 H new ATOM 0 HG SER A 51 1.433 10.402 -4.925 1.00 0.00 H new ATOM 775 N GLY A 52 0.006 6.039 -6.356 1.00 0.00 N ATOM 776 CA GLY A 52 -0.326 4.782 -7.025 1.00 0.00 C ATOM 777 C GLY A 52 -1.448 4.034 -6.317 1.00 0.00 C ATOM 778 O GLY A 52 -2.172 3.239 -6.913 1.00 0.00 O ATOM 0 H GLY A 52 0.905 6.027 -5.874 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.621 4.987 -8.054 1.00 0.00 H new ATOM 0 HA3 GLY A 52 0.561 4.149 -7.067 1.00 0.00 H new ATOM 782 N PHE A 53 -1.567 4.269 -5.020 1.00 0.00 N ATOM 783 CA PHE A 53 -2.356 3.512 -4.095 1.00 0.00 C ATOM 784 C PHE A 53 -3.813 3.864 -4.066 1.00 0.00 C ATOM 785 O PHE A 53 -4.669 2.992 -4.112 1.00 0.00 O ATOM 786 CB PHE A 53 -1.744 3.740 -2.729 1.00 0.00 C ATOM 787 CG PHE A 53 -1.569 2.423 -2.111 1.00 0.00 C ATOM 788 CD1 PHE A 53 -0.593 1.599 -2.678 1.00 0.00 C ATOM 789 CD2 PHE A 53 -2.456 1.975 -1.136 1.00 0.00 C ATOM 790 CE1 PHE A 53 -0.492 0.283 -2.254 1.00 0.00 C ATOM 791 CE2 PHE A 53 -2.317 0.668 -0.684 1.00 0.00 C ATOM 792 CZ PHE A 53 -1.350 -0.168 -1.246 1.00 0.00 C ATOM 0 H PHE A 53 -1.080 5.044 -4.570 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.337 2.469 -4.410 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -0.787 4.255 -2.816 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.390 4.370 -2.118 1.00 0.00 H new ATOM 0 HD1 PHE A 53 0.074 1.982 -3.436 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -3.227 2.622 -0.744 1.00 0.00 H new ATOM 0 HE1 PHE A 53 0.236 -0.382 -2.694 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -2.958 0.299 0.103 1.00 0.00 H new ATOM 0 HZ PHE A 53 -1.263 -1.185 -0.894 1.00 0.00 H new ATOM 802 N GLU A 54 -4.093 5.153 -3.984 1.00 0.00 N ATOM 803 CA GLU A 54 -5.456 5.627 -4.115 1.00 0.00 C ATOM 804 C GLU A 54 -6.001 5.343 -5.530 1.00 0.00 C ATOM 805 O GLU A 54 -7.215 5.318 -5.700 1.00 0.00 O ATOM 806 CB GLU A 54 -5.545 7.071 -3.609 1.00 0.00 C ATOM 807 CG GLU A 54 -5.367 7.096 -2.072 1.00 0.00 C ATOM 808 CD GLU A 54 -6.674 6.809 -1.331 1.00 0.00 C ATOM 809 OE1 GLU A 54 -7.032 5.612 -1.242 1.00 0.00 O ATOM 810 OE2 GLU A 54 -7.289 7.790 -0.859 1.00 0.00 O ATOM 0 H GLU A 54 -3.399 5.884 -3.828 1.00 0.00 H new ATOM 0 HA GLU A 54 -6.139 5.071 -3.474 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -4.777 7.681 -4.084 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.508 7.503 -3.880 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -4.619 6.358 -1.783 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -4.987 8.071 -1.768 1.00 0.00 H new