USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=11 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= 1.05 K(o=2.3,f=-0.82) USER MOD Set 1.2: A 42 TYR OH : rot 95:sc= 1.27 USER MOD Set 2.1: A 15 GLN : amide:sc= 0.604 K(o=1.2,f=-5.6!) USER MOD Set 2.2: A 19 GLN : amide:sc= 0.546 K(o=1.2,f=-2.6!) USER MOD Set 3.1: A 8 GLN : amide:sc= 0.882 K(o=1.9,f=1) USER MOD Set 3.2: A 12 CYS SG : rot 72:sc= 0.994 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.189 K(o=-0.19,f=-1.6) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 1.17 K(o=1.2,f=-0.07) 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 172:sc= -0.0899 (180deg=-0.169) USER MOD Single : A 26 SER OG : rot 180:sc= 0.0411 USER MOD Single : A 27 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0421) USER MOD Single : A 29 GLN : amide:sc= 0.565 K(o=0.57,f=-5.2!) USER MOD Single : A 33 GLN : amide:sc= -0.981 K(o=-0.98,f=-0.46) USER MOD Single : A 37 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0409) USER MOD Single : A 44 LYS NZ :NH3+ 179:sc= -0.14 (180deg=-0.193) USER MOD Single : A 47 SER OG : rot 110:sc= 1.31 USER MOD Single : A 51 SER OG : rot 103:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 73 N ASP A 5 9.464 10.289 0.657 1.00 0.00 N ATOM 74 CA ASP A 5 8.225 9.554 0.491 1.00 0.00 C ATOM 75 C ASP A 5 7.989 8.638 1.708 1.00 0.00 C ATOM 76 O ASP A 5 8.621 7.582 1.775 1.00 0.00 O ATOM 77 CB ASP A 5 8.320 8.781 -0.834 1.00 0.00 C ATOM 78 CG ASP A 5 7.013 8.102 -1.230 1.00 0.00 C ATOM 79 OD1 ASP A 5 6.265 7.644 -0.334 1.00 0.00 O ATOM 80 OD2 ASP A 5 6.726 8.057 -2.445 1.00 0.00 O ATOM 0 HA ASP A 5 7.364 10.220 0.444 1.00 0.00 H new ATOM 0 HB2 ASP A 5 8.620 9.467 -1.626 1.00 0.00 H new ATOM 0 HB3 ASP A 5 9.103 8.027 -0.752 1.00 0.00 H new ATOM 85 N PRO A 6 7.085 8.980 2.654 1.00 0.00 N ATOM 86 CA PRO A 6 6.846 8.216 3.891 1.00 0.00 C ATOM 87 C PRO A 6 6.505 6.744 3.641 1.00 0.00 C ATOM 88 O PRO A 6 6.796 5.855 4.444 1.00 0.00 O ATOM 89 CB PRO A 6 5.647 8.887 4.566 1.00 0.00 C ATOM 90 CG PRO A 6 5.624 10.295 3.983 1.00 0.00 C ATOM 91 CD PRO A 6 6.103 10.049 2.558 1.00 0.00 C ATOM 0 HA PRO A 6 7.753 8.221 4.495 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.721 8.353 4.353 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.761 8.907 5.650 1.00 0.00 H new ATOM 0 HG2 PRO A 6 4.626 10.732 4.009 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.283 10.973 4.525 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.275 9.763 1.910 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.545 10.950 2.132 1.00 0.00 H new ATOM 99 N CYS A 7 5.840 6.512 2.510 1.00 0.00 N ATOM 100 CA CYS A 7 5.208 5.275 2.142 1.00 0.00 C ATOM 101 C CYS A 7 6.051 4.422 1.207 1.00 0.00 C ATOM 102 O CYS A 7 5.734 3.250 1.016 1.00 0.00 O ATOM 103 CB CYS A 7 3.847 5.628 1.542 1.00 0.00 C ATOM 104 SG CYS A 7 2.609 6.191 2.752 1.00 0.00 S ATOM 0 H CYS A 7 5.730 7.232 1.795 1.00 0.00 H new ATOM 0 HA CYS A 7 5.086 4.650 3.027 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.986 6.408 0.794 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.456 4.754 1.022 1.00 0.00 H new ATOM 106 N GLN A 8 7.139 4.964 0.653 1.00 0.00 N ATOM 107 CA GLN A 8 7.992 4.236 -0.264 1.00 0.00 C ATOM 108 C GLN A 8 8.660 3.040 0.432 1.00 0.00 C ATOM 109 O GLN A 8 8.941 2.032 -0.222 1.00 0.00 O ATOM 110 CB GLN A 8 8.959 5.251 -0.874 1.00 0.00 C ATOM 111 CG GLN A 8 10.094 4.658 -1.695 1.00 0.00 C ATOM 112 CD GLN A 8 9.627 3.966 -2.975 1.00 0.00 C ATOM 113 OE1 GLN A 8 9.518 4.587 -4.023 1.00 0.00 O ATOM 114 NE2 GLN A 8 9.328 2.676 -2.913 1.00 0.00 N ATOM 0 H GLN A 8 7.445 5.920 0.833 1.00 0.00 H new ATOM 0 HA GLN A 8 7.427 3.778 -1.076 1.00 0.00 H new ATOM 0 HB2 GLN A 8 8.392 5.932 -1.508 1.00 0.00 H new ATOM 0 HB3 GLN A 8 9.388 5.848 -0.069 1.00 0.00 H new ATOM 0 HG2 GLN A 8 10.795 5.451 -1.956 1.00 0.00 H new ATOM 0 HG3 GLN A 8 10.638 3.940 -1.082 1.00 0.00 H new ATOM 0 HE21 GLN A 8 9.424 2.172 -2.031 1.00 0.00 H new ATOM 0 HE22 GLN A 8 9.002 2.187 -3.747 1.00 0.00 H new ATOM 123 N LYS A 9 8.835 3.113 1.755 1.00 0.00 N ATOM 124 CA LYS A 9 9.248 1.992 2.584 1.00 0.00 C ATOM 125 C LYS A 9 8.231 0.859 2.455 1.00 0.00 C ATOM 126 O LYS A 9 8.576 -0.253 2.067 1.00 0.00 O ATOM 127 CB LYS A 9 9.388 2.479 4.031 1.00 0.00 C ATOM 128 CG LYS A 9 9.958 1.390 4.953 1.00 0.00 C ATOM 129 CD LYS A 9 10.118 1.915 6.384 1.00 0.00 C ATOM 130 CE LYS A 9 10.635 0.795 7.291 1.00 0.00 C ATOM 131 NZ LYS A 9 10.779 1.255 8.684 1.00 0.00 N ATOM 0 H LYS A 9 8.689 3.973 2.284 1.00 0.00 H new ATOM 0 HA LYS A 9 10.213 1.602 2.259 1.00 0.00 H new ATOM 0 HB2 LYS A 9 10.038 3.353 4.058 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.413 2.795 4.403 1.00 0.00 H new ATOM 0 HG2 LYS A 9 9.297 0.523 4.951 1.00 0.00 H new ATOM 0 HG3 LYS A 9 10.924 1.055 4.574 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.811 2.756 6.397 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.162 2.284 6.755 1.00 0.00 H new ATOM 0 HE2 LYS A 9 9.949 -0.051 7.255 1.00 0.00 H new ATOM 0 HE3 LYS A 9 11.597 0.441 6.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 11.131 0.473 9.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 11.453 2.046 8.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.855 1.570 9.043 1.00 0.00 H new ATOM 145 N GLN A 10 6.964 1.161 2.736 1.00 0.00 N ATOM 146 CA GLN A 10 5.881 0.187 2.716 1.00 0.00 C ATOM 147 C GLN A 10 5.685 -0.355 1.295 1.00 0.00 C ATOM 148 O GLN A 10 5.441 -1.547 1.131 1.00 0.00 O ATOM 149 CB GLN A 10 4.590 0.799 3.292 1.00 0.00 C ATOM 150 CG GLN A 10 4.608 0.965 4.825 1.00 0.00 C ATOM 151 CD GLN A 10 5.676 1.939 5.325 1.00 0.00 C ATOM 152 OE1 GLN A 10 6.688 1.532 5.879 1.00 0.00 O ATOM 153 NE2 GLN A 10 5.494 3.233 5.090 1.00 0.00 N ATOM 0 H GLN A 10 6.660 2.102 2.987 1.00 0.00 H new ATOM 0 HA GLN A 10 6.144 -0.657 3.354 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.425 1.774 2.833 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.745 0.169 3.014 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.629 1.312 5.156 1.00 0.00 H new ATOM 0 HG3 GLN A 10 4.773 -0.009 5.285 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.643 3.552 4.627 1.00 0.00 H new ATOM 0 HE22 GLN A 10 6.205 3.908 5.373 1.00 0.00 H new ATOM 162 N ALA A 11 5.860 0.485 0.265 1.00 0.00 N ATOM 163 CA ALA A 11 5.828 0.078 -1.135 1.00 0.00 C ATOM 164 C ALA A 11 6.909 -0.954 -1.458 1.00 0.00 C ATOM 165 O ALA A 11 6.640 -1.901 -2.193 1.00 0.00 O ATOM 166 CB ALA A 11 5.973 1.297 -2.038 1.00 0.00 C ATOM 0 H ALA A 11 6.030 1.483 0.391 1.00 0.00 H new ATOM 0 HA ALA A 11 4.863 -0.395 -1.318 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.948 0.982 -3.081 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.153 1.990 -1.848 1.00 0.00 H new ATOM 0 HB3 ALA A 11 6.922 1.792 -1.831 1.00 0.00 H new ATOM 172 N CYS A 12 8.116 -0.812 -0.896 1.00 0.00 N ATOM 173 CA CYS A 12 9.140 -1.847 -1.015 1.00 0.00 C ATOM 174 C CYS A 12 8.630 -3.175 -0.450 1.00 0.00 C ATOM 175 O CYS A 12 8.795 -4.227 -1.072 1.00 0.00 O ATOM 176 CB CYS A 12 10.434 -1.447 -0.298 1.00 0.00 C ATOM 177 SG CYS A 12 11.166 0.040 -1.031 1.00 0.00 S ATOM 0 H CYS A 12 8.402 0.006 -0.358 1.00 0.00 H new ATOM 0 HA CYS A 12 9.359 -1.965 -2.076 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.227 -1.270 0.757 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.148 -2.269 -0.349 1.00 0.00 H new ATOM 0 HG CYS A 12 10.440 1.075 -0.729 1.00 0.00 H new ATOM 182 N GLU A 13 7.987 -3.125 0.721 1.00 0.00 N ATOM 183 CA GLU A 13 7.461 -4.313 1.376 1.00 0.00 C ATOM 184 C GLU A 13 6.351 -4.978 0.569 1.00 0.00 C ATOM 185 O GLU A 13 6.168 -6.181 0.732 1.00 0.00 O ATOM 186 CB GLU A 13 6.976 -4.027 2.808 1.00 0.00 C ATOM 187 CG GLU A 13 8.021 -3.359 3.712 1.00 0.00 C ATOM 188 CD GLU A 13 9.391 -4.041 3.643 1.00 0.00 C ATOM 189 OE1 GLU A 13 9.469 -5.216 4.065 1.00 0.00 O ATOM 190 OE2 GLU A 13 10.330 -3.393 3.134 1.00 0.00 O ATOM 0 H GLU A 13 7.820 -2.260 1.235 1.00 0.00 H new ATOM 0 HA GLU A 13 8.298 -5.009 1.436 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.095 -3.388 2.759 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.664 -4.965 3.267 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.127 -2.313 3.425 1.00 0.00 H new ATOM 0 HG3 GLU A 13 7.665 -3.373 4.742 1.00 0.00 H new ATOM 197 N ILE A 14 5.652 -4.273 -0.331 1.00 0.00 N ATOM 198 CA ILE A 14 4.718 -4.898 -1.254 1.00 0.00 C ATOM 199 C ILE A 14 5.454 -5.928 -2.092 1.00 0.00 C ATOM 200 O ILE A 14 5.053 -7.092 -2.142 1.00 0.00 O ATOM 201 CB ILE A 14 4.046 -3.868 -2.168 1.00 0.00 C ATOM 202 CG1 ILE A 14 3.321 -2.751 -1.423 1.00 0.00 C ATOM 203 CG2 ILE A 14 3.109 -4.540 -3.182 1.00 0.00 C ATOM 204 CD1 ILE A 14 2.153 -3.205 -0.577 1.00 0.00 C ATOM 0 H ILE A 14 5.723 -3.261 -0.433 1.00 0.00 H new ATOM 0 HA ILE A 14 3.934 -5.380 -0.669 1.00 0.00 H new ATOM 0 HB ILE A 14 4.865 -3.390 -2.705 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.037 -2.237 -0.782 1.00 0.00 H new ATOM 0 HG13 ILE A 14 2.963 -2.022 -2.150 1.00 0.00 H new ATOM 0 HG21 ILE A 14 2.650 -3.779 -3.813 1.00 0.00 H new ATOM 0 HG22 ILE A 14 3.680 -5.231 -3.803 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.331 -5.088 -2.651 1.00 0.00 H new ATOM 0 HD11 ILE A 14 1.702 -2.342 -0.087 1.00 0.00 H new ATOM 0 HD12 ILE A 14 1.412 -3.691 -1.211 1.00 0.00 H new ATOM 0 HD13 ILE A 14 2.503 -3.909 0.178 1.00 0.00 H new ATOM 216 N GLN A 15 6.521 -5.474 -2.754 1.00 0.00 N ATOM 217 CA GLN A 15 7.300 -6.310 -3.636 1.00 0.00 C ATOM 218 C GLN A 15 7.861 -7.464 -2.828 1.00 0.00 C ATOM 219 O GLN A 15 7.622 -8.621 -3.153 1.00 0.00 O ATOM 220 CB GLN A 15 8.401 -5.499 -4.343 1.00 0.00 C ATOM 221 CG GLN A 15 7.902 -4.870 -5.654 1.00 0.00 C ATOM 222 CD GLN A 15 7.715 -5.892 -6.784 1.00 0.00 C ATOM 223 OE1 GLN A 15 7.612 -7.098 -6.568 1.00 0.00 O ATOM 224 NE2 GLN A 15 7.668 -5.431 -8.026 1.00 0.00 N ATOM 0 H GLN A 15 6.860 -4.514 -2.686 1.00 0.00 H new ATOM 0 HA GLN A 15 6.668 -6.710 -4.429 1.00 0.00 H new ATOM 0 HB2 GLN A 15 8.757 -4.713 -3.677 1.00 0.00 H new ATOM 0 HB3 GLN A 15 9.251 -6.148 -4.553 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.954 -4.365 -5.469 1.00 0.00 H new ATOM 0 HG3 GLN A 15 8.611 -4.108 -5.976 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.754 -4.430 -8.202 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.546 -6.077 -8.806 1.00 0.00 H new ATOM 233 N LYS A 16 8.541 -7.174 -1.723 1.00 0.00 N ATOM 234 CA LYS A 16 9.208 -8.231 -0.986 1.00 0.00 C ATOM 235 C LYS A 16 8.204 -9.179 -0.336 1.00 0.00 C ATOM 236 O LYS A 16 8.501 -10.368 -0.245 1.00 0.00 O ATOM 237 CB LYS A 16 10.114 -7.606 0.081 1.00 0.00 C ATOM 238 CG LYS A 16 11.235 -6.717 -0.491 1.00 0.00 C ATOM 239 CD LYS A 16 11.569 -5.543 0.442 1.00 0.00 C ATOM 240 CE LYS A 16 12.027 -5.969 1.842 1.00 0.00 C ATOM 241 NZ LYS A 16 13.292 -6.727 1.809 1.00 0.00 N ATOM 0 H LYS A 16 8.641 -6.239 -1.329 1.00 0.00 H new ATOM 0 HA LYS A 16 9.807 -8.816 -1.684 1.00 0.00 H new ATOM 0 HB2 LYS A 16 9.502 -7.011 0.759 1.00 0.00 H new ATOM 0 HB3 LYS A 16 10.563 -8.403 0.674 1.00 0.00 H new ATOM 0 HG2 LYS A 16 12.129 -7.319 -0.651 1.00 0.00 H new ATOM 0 HG3 LYS A 16 10.932 -6.332 -1.464 1.00 0.00 H new ATOM 0 HD2 LYS A 16 12.352 -4.939 -0.017 1.00 0.00 H new ATOM 0 HD3 LYS A 16 10.689 -4.906 0.537 1.00 0.00 H new ATOM 0 HE2 LYS A 16 12.152 -5.084 2.466 1.00 0.00 H new ATOM 0 HE3 LYS A 16 11.252 -6.579 2.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 13.562 -6.994 2.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 13.167 -7.586 1.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 14.039 -6.137 1.391 1.00 0.00 H new ATOM 255 N CYS A 17 7.010 -8.707 0.056 1.00 0.00 N ATOM 256 CA CYS A 17 5.933 -9.596 0.456 1.00 0.00 C ATOM 257 C CYS A 17 5.618 -10.528 -0.700 1.00 0.00 C ATOM 258 O CYS A 17 5.506 -11.732 -0.492 1.00 0.00 O ATOM 259 CB CYS A 17 4.675 -8.814 0.841 1.00 0.00 C ATOM 260 SG CYS A 17 3.194 -9.836 1.098 1.00 0.00 S ATOM 0 H CYS A 17 6.776 -7.715 0.101 1.00 0.00 H new ATOM 0 HA CYS A 17 6.254 -10.163 1.330 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.877 -8.255 1.755 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.465 -8.083 0.060 1.00 0.00 H new ATOM 262 N LEU A 18 5.470 -9.979 -1.908 1.00 0.00 N ATOM 263 CA LEU A 18 5.178 -10.748 -3.098 1.00 0.00 C ATOM 264 C LEU A 18 6.260 -11.804 -3.322 1.00 0.00 C ATOM 265 O LEU A 18 5.921 -12.965 -3.544 1.00 0.00 O ATOM 266 CB LEU A 18 4.993 -9.807 -4.311 1.00 0.00 C ATOM 267 CG LEU A 18 3.548 -9.850 -4.830 1.00 0.00 C ATOM 268 CD1 LEU A 18 2.714 -8.743 -4.176 1.00 0.00 C ATOM 269 CD2 LEU A 18 3.493 -9.636 -6.349 1.00 0.00 C ATOM 0 H LEU A 18 5.552 -8.977 -2.079 1.00 0.00 H new ATOM 0 HA LEU A 18 4.237 -11.283 -2.969 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.250 -8.787 -4.026 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.678 -10.097 -5.108 1.00 0.00 H new ATOM 0 HG LEU A 18 3.149 -10.833 -4.581 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.692 -8.786 -4.554 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.708 -8.883 -3.095 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.148 -7.772 -4.414 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.456 -9.672 -6.684 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.920 -8.664 -6.595 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.063 -10.420 -6.848 1.00 0.00 H new ATOM 281 N GLN A 19 7.541 -11.435 -3.228 1.00 0.00 N ATOM 282 CA GLN A 19 8.660 -12.368 -3.289 1.00 0.00 C ATOM 283 C GLN A 19 8.549 -13.444 -2.207 1.00 0.00 C ATOM 284 O GLN A 19 8.678 -14.626 -2.519 1.00 0.00 O ATOM 285 CB GLN A 19 10.003 -11.615 -3.279 1.00 0.00 C ATOM 286 CG GLN A 19 10.390 -10.956 -4.623 1.00 0.00 C ATOM 287 CD GLN A 19 9.768 -9.583 -4.925 1.00 0.00 C ATOM 288 OE1 GLN A 19 10.328 -8.569 -4.524 1.00 0.00 O ATOM 289 NE2 GLN A 19 8.650 -9.496 -5.653 1.00 0.00 N ATOM 0 H GLN A 19 7.829 -10.464 -3.106 1.00 0.00 H new ATOM 0 HA GLN A 19 8.619 -12.903 -4.238 1.00 0.00 H new ATOM 0 HB2 GLN A 19 9.964 -10.843 -2.510 1.00 0.00 H new ATOM 0 HB3 GLN A 19 10.791 -12.311 -2.992 1.00 0.00 H new ATOM 0 HG2 GLN A 19 11.475 -10.851 -4.650 1.00 0.00 H new ATOM 0 HG3 GLN A 19 10.115 -11.638 -5.428 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.189 -10.344 -5.983 1.00 0.00 H new ATOM 0 HE22 GLN A 19 8.258 -8.582 -5.878 1.00 0.00 H new ATOM 298 N ALA A 20 8.218 -13.064 -0.971 1.00 0.00 N ATOM 299 CA ALA A 20 7.976 -13.992 0.124 1.00 0.00 C ATOM 300 C ALA A 20 6.722 -14.866 -0.073 1.00 0.00 C ATOM 301 O ALA A 20 6.563 -15.845 0.653 1.00 0.00 O ATOM 302 CB ALA A 20 7.896 -13.207 1.440 1.00 0.00 C ATOM 0 H ALA A 20 8.110 -12.086 -0.704 1.00 0.00 H new ATOM 0 HA ALA A 20 8.814 -14.689 0.151 1.00 0.00 H new ATOM 0 HB1 ALA A 20 7.715 -13.897 2.265 1.00 0.00 H new ATOM 0 HB2 ALA A 20 8.836 -12.680 1.607 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.081 -12.486 1.384 1.00 0.00 H new ATOM 308 N ASN A 21 5.839 -14.545 -1.032 1.00 0.00 N ATOM 309 CA ASN A 21 4.540 -15.190 -1.211 1.00 0.00 C ATOM 310 C ASN A 21 4.364 -15.761 -2.621 1.00 0.00 C ATOM 311 O ASN A 21 3.265 -16.202 -2.947 1.00 0.00 O ATOM 312 CB ASN A 21 3.420 -14.213 -0.827 1.00 0.00 C ATOM 313 CG ASN A 21 3.302 -14.111 0.689 1.00 0.00 C ATOM 314 OD1 ASN A 21 2.628 -14.913 1.322 1.00 0.00 O ATOM 315 ND2 ASN A 21 3.970 -13.144 1.296 1.00 0.00 N ATOM 0 H ASN A 21 6.018 -13.812 -1.718 1.00 0.00 H new ATOM 0 HA ASN A 21 4.486 -16.049 -0.543 1.00 0.00 H new ATOM 0 HB2 ASN A 21 3.626 -13.229 -1.249 1.00 0.00 H new ATOM 0 HB3 ASN A 21 2.474 -14.550 -1.250 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.930 -13.056 2.311 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.526 -12.487 0.749 1.00 0.00 H new ATOM 322 N SER A 22 5.411 -15.783 -3.463 1.00 0.00 N ATOM 323 CA SER A 22 5.348 -16.313 -4.829 1.00 0.00 C ATOM 324 C SER A 22 4.303 -15.564 -5.654 1.00 0.00 C ATOM 325 O SER A 22 3.547 -16.136 -6.437 1.00 0.00 O ATOM 326 CB SER A 22 5.110 -17.823 -4.838 1.00 0.00 C ATOM 327 OG SER A 22 6.044 -18.469 -3.997 1.00 0.00 O ATOM 0 H SER A 22 6.333 -15.429 -3.208 1.00 0.00 H new ATOM 0 HA SER A 22 6.318 -16.147 -5.298 1.00 0.00 H new ATOM 0 HB2 SER A 22 4.096 -18.041 -4.502 1.00 0.00 H new ATOM 0 HB3 SER A 22 5.199 -18.206 -5.854 1.00 0.00 H new ATOM 0 HG SER A 22 5.881 -19.435 -4.009 1.00 0.00 H new ATOM 333 N TYR A 23 4.281 -14.250 -5.440 1.00 0.00 N ATOM 334 CA TYR A 23 3.586 -13.242 -6.206 1.00 0.00 C ATOM 335 C TYR A 23 2.072 -13.243 -6.032 1.00 0.00 C ATOM 336 O TYR A 23 1.344 -12.555 -6.748 1.00 0.00 O ATOM 337 CB TYR A 23 4.138 -13.250 -7.635 1.00 0.00 C ATOM 338 CG TYR A 23 5.663 -13.261 -7.676 1.00 0.00 C ATOM 339 CD1 TYR A 23 6.386 -12.516 -6.728 1.00 0.00 C ATOM 340 CD2 TYR A 23 6.367 -14.109 -8.549 1.00 0.00 C ATOM 341 CE1 TYR A 23 7.771 -12.554 -6.664 1.00 0.00 C ATOM 342 CE2 TYR A 23 7.771 -14.191 -8.475 1.00 0.00 C ATOM 343 CZ TYR A 23 8.486 -13.399 -7.541 1.00 0.00 C ATOM 344 OH TYR A 23 9.843 -13.474 -7.445 1.00 0.00 O ATOM 0 H TYR A 23 4.794 -13.839 -4.660 1.00 0.00 H new ATOM 0 HA TYR A 23 3.799 -12.253 -5.801 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.758 -14.125 -8.162 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.770 -12.373 -8.167 1.00 0.00 H new ATOM 0 HD1 TYR A 23 5.846 -11.895 -6.028 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.830 -14.698 -9.278 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.299 -11.941 -5.948 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.306 -14.860 -9.133 1.00 0.00 H new ATOM 0 HH TYR A 23 10.184 -14.100 -8.118 1.00 0.00 H new ATOM 354 N MET A 24 1.615 -13.945 -4.997 1.00 0.00 N ATOM 355 CA MET A 24 0.258 -13.929 -4.511 1.00 0.00 C ATOM 356 C MET A 24 -0.058 -12.576 -3.869 1.00 0.00 C ATOM 357 O MET A 24 -0.006 -12.407 -2.650 1.00 0.00 O ATOM 358 CB MET A 24 0.027 -15.108 -3.557 1.00 0.00 C ATOM 359 CG MET A 24 0.250 -16.444 -4.275 1.00 0.00 C ATOM 360 SD MET A 24 -0.435 -17.882 -3.410 1.00 0.00 S ATOM 361 CE MET A 24 0.914 -18.223 -2.250 1.00 0.00 C ATOM 0 H MET A 24 2.218 -14.566 -4.457 1.00 0.00 H new ATOM 0 HA MET A 24 -0.434 -14.053 -5.344 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.704 -15.030 -2.706 1.00 0.00 H new ATOM 0 HB3 MET A 24 -0.988 -15.068 -3.162 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.194 -16.387 -5.269 1.00 0.00 H new ATOM 0 HG3 MET A 24 1.321 -16.594 -4.413 1.00 0.00 H new ATOM 0 HE1 MET A 24 0.600 -18.991 -1.543 1.00 0.00 H new ATOM 0 HE2 MET A 24 1.788 -18.572 -2.800 1.00 0.00 H new ATOM 0 HE3 MET A 24 1.167 -17.312 -1.708 1.00 0.00 H new ATOM 371 N GLU A 25 -0.448 -11.611 -4.703 1.00 0.00 N ATOM 372 CA GLU A 25 -0.994 -10.323 -4.296 1.00 0.00 C ATOM 373 C GLU A 25 -2.194 -10.481 -3.349 1.00 0.00 C ATOM 374 O GLU A 25 -2.447 -9.593 -2.538 1.00 0.00 O ATOM 375 CB GLU A 25 -1.339 -9.544 -5.578 1.00 0.00 C ATOM 376 CG GLU A 25 -1.418 -8.042 -5.311 1.00 0.00 C ATOM 377 CD GLU A 25 -1.678 -7.178 -6.551 1.00 0.00 C ATOM 378 OE1 GLU A 25 -1.683 -7.719 -7.679 1.00 0.00 O ATOM 379 OE2 GLU A 25 -1.880 -5.959 -6.349 1.00 0.00 O ATOM 0 H GLU A 25 -0.389 -11.712 -5.716 1.00 0.00 H new ATOM 0 HA GLU A 25 -0.259 -9.763 -3.718 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.585 -9.741 -6.340 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -2.292 -9.896 -5.974 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -2.210 -7.858 -4.585 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.484 -7.720 -4.851 1.00 0.00 H new ATOM 386 N SER A 26 -2.874 -11.633 -3.386 1.00 0.00 N ATOM 387 CA SER A 26 -3.890 -12.060 -2.436 1.00 0.00 C ATOM 388 C SER A 26 -3.339 -12.123 -1.007 1.00 0.00 C ATOM 389 O SER A 26 -3.958 -11.590 -0.092 1.00 0.00 O ATOM 390 CB SER A 26 -4.428 -13.433 -2.864 1.00 0.00 C ATOM 391 OG SER A 26 -4.612 -13.486 -4.268 1.00 0.00 O ATOM 0 H SER A 26 -2.717 -12.323 -4.120 1.00 0.00 H new ATOM 0 HA SER A 26 -4.697 -11.328 -2.437 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.733 -14.214 -2.554 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.375 -13.631 -2.361 1.00 0.00 H new ATOM 0 HG SER A 26 -4.954 -14.369 -4.520 1.00 0.00 H new ATOM 397 N LYS A 27 -2.166 -12.742 -0.805 1.00 0.00 N ATOM 398 CA LYS A 27 -1.477 -12.791 0.482 1.00 0.00 C ATOM 399 C LYS A 27 -1.067 -11.376 0.877 1.00 0.00 C ATOM 400 O LYS A 27 -1.322 -10.917 1.992 1.00 0.00 O ATOM 401 CB LYS A 27 -0.219 -13.679 0.405 1.00 0.00 C ATOM 402 CG LYS A 27 -0.460 -15.154 0.042 1.00 0.00 C ATOM 403 CD LYS A 27 -0.668 -16.034 1.280 1.00 0.00 C ATOM 404 CE LYS A 27 -0.837 -17.514 0.916 1.00 0.00 C ATOM 405 NZ LYS A 27 -2.023 -17.763 0.074 1.00 0.00 N ATOM 0 H LYS A 27 -1.665 -13.229 -1.548 1.00 0.00 H new ATOM 0 HA LYS A 27 -2.153 -13.216 1.224 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.461 -13.250 -0.331 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.289 -13.640 1.369 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.335 -15.228 -0.604 1.00 0.00 H new ATOM 0 HG3 LYS A 27 0.390 -15.529 -0.528 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.184 -15.921 1.951 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.549 -15.692 1.823 1.00 0.00 H new ATOM 0 HE2 LYS A 27 0.054 -17.859 0.392 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.916 -18.102 1.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.147 -18.787 -0.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.867 -17.369 0.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.893 -17.308 -0.852 1.00 0.00 H new ATOM 419 N CYS A 28 -0.459 -10.664 -0.075 1.00 0.00 N ATOM 420 CA CYS A 28 0.026 -9.312 0.094 1.00 0.00 C ATOM 421 C CYS A 28 -1.097 -8.284 0.249 1.00 0.00 C ATOM 422 O CYS A 28 -0.799 -7.117 0.478 1.00 0.00 O ATOM 423 CB CYS A 28 1.051 -9.064 -1.007 1.00 0.00 C ATOM 424 SG CYS A 28 2.439 -10.218 -0.778 1.00 0.00 S ATOM 0 H CYS A 28 -0.290 -11.034 -1.011 1.00 0.00 H new ATOM 0 HA CYS A 28 0.539 -9.182 1.047 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.596 -9.209 -1.987 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.405 -8.034 -0.969 1.00 0.00 H new ATOM 426 N GLN A 29 -2.374 -8.689 0.262 1.00 0.00 N ATOM 427 CA GLN A 29 -3.455 -7.797 0.681 1.00 0.00 C ATOM 428 C GLN A 29 -3.197 -7.214 2.073 1.00 0.00 C ATOM 429 O GLN A 29 -3.643 -6.097 2.321 1.00 0.00 O ATOM 430 CB GLN A 29 -4.830 -8.488 0.666 1.00 0.00 C ATOM 431 CG GLN A 29 -5.444 -8.557 -0.736 1.00 0.00 C ATOM 432 CD GLN A 29 -5.634 -7.162 -1.333 1.00 0.00 C ATOM 433 OE1 GLN A 29 -6.247 -6.278 -0.733 1.00 0.00 O ATOM 434 NE2 GLN A 29 -5.055 -6.908 -2.494 1.00 0.00 N ATOM 0 H GLN A 29 -2.679 -9.623 -0.012 1.00 0.00 H new ATOM 0 HA GLN A 29 -3.472 -6.989 -0.050 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -4.728 -9.498 1.063 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -5.509 -7.951 1.329 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -4.801 -9.148 -1.388 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.406 -9.068 -0.689 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.549 -7.646 -2.984 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -5.114 -5.974 -2.900 1.00 0.00 H new ATOM 443 N ALA A 30 -2.450 -7.919 2.940 1.00 0.00 N ATOM 444 CA ALA A 30 -1.986 -7.424 4.233 1.00 0.00 C ATOM 445 C ALA A 30 -1.117 -6.180 4.088 1.00 0.00 C ATOM 446 O ALA A 30 -1.349 -5.154 4.724 1.00 0.00 O ATOM 447 CB ALA A 30 -1.148 -8.511 4.922 1.00 0.00 C ATOM 0 H ALA A 30 -2.148 -8.874 2.749 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.868 -7.169 4.821 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -0.800 -8.145 5.888 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -1.759 -9.402 5.070 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.290 -8.759 4.297 1.00 0.00 H new ATOM 453 N VAL A 31 -0.070 -6.287 3.279 1.00 0.00 N ATOM 454 CA VAL A 31 0.929 -5.255 3.128 1.00 0.00 C ATOM 455 C VAL A 31 0.397 -4.131 2.234 1.00 0.00 C ATOM 456 O VAL A 31 0.722 -2.970 2.464 1.00 0.00 O ATOM 457 CB VAL A 31 2.216 -5.931 2.638 1.00 0.00 C ATOM 458 CG1 VAL A 31 2.087 -6.478 1.227 1.00 0.00 C ATOM 459 CG2 VAL A 31 3.445 -5.052 2.738 1.00 0.00 C ATOM 0 H VAL A 31 0.105 -7.110 2.703 1.00 0.00 H new ATOM 0 HA VAL A 31 1.165 -4.758 4.069 1.00 0.00 H new ATOM 0 HB VAL A 31 2.358 -6.766 3.324 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.026 -6.945 0.931 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.287 -7.218 1.195 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.855 -5.664 0.541 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.314 -5.599 2.373 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.301 -4.156 2.135 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.605 -4.768 3.778 1.00 0.00 H new ATOM 469 N ILE A 32 -0.486 -4.445 1.273 1.00 0.00 N ATOM 470 CA ILE A 32 -1.218 -3.458 0.518 1.00 0.00 C ATOM 471 C ILE A 32 -2.106 -2.711 1.516 1.00 0.00 C ATOM 472 O ILE A 32 -2.106 -1.488 1.471 1.00 0.00 O ATOM 473 CB ILE A 32 -1.963 -4.107 -0.678 1.00 0.00 C ATOM 474 CG1 ILE A 32 -1.002 -4.827 -1.657 1.00 0.00 C ATOM 475 CG2 ILE A 32 -2.749 -3.083 -1.515 1.00 0.00 C ATOM 476 CD1 ILE A 32 -1.718 -5.824 -2.567 1.00 0.00 C ATOM 0 H ILE A 32 -0.703 -5.406 1.008 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.563 -2.730 0.039 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.642 -4.820 -0.211 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.492 -4.084 -2.270 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.235 -5.350 -1.086 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -3.250 -3.593 -2.338 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -3.492 -2.592 -0.886 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.063 -2.337 -1.915 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.993 -6.297 -3.230 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -2.205 -6.587 -1.959 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.467 -5.301 -3.162 1.00 0.00 H new ATOM 488 N GLN A 33 -2.763 -3.392 2.472 1.00 0.00 N ATOM 489 CA GLN A 33 -3.454 -2.755 3.586 1.00 0.00 C ATOM 490 C GLN A 33 -2.538 -1.817 4.346 1.00 0.00 C ATOM 491 O GLN A 33 -2.968 -0.737 4.747 1.00 0.00 O ATOM 492 CB GLN A 33 -4.032 -3.782 4.578 1.00 0.00 C ATOM 493 CG GLN A 33 -5.524 -3.572 4.782 1.00 0.00 C ATOM 494 CD GLN A 33 -6.338 -3.616 3.489 1.00 0.00 C ATOM 495 OE1 GLN A 33 -7.259 -2.827 3.307 1.00 0.00 O ATOM 496 NE2 GLN A 33 -6.009 -4.502 2.560 1.00 0.00 N ATOM 0 H GLN A 33 -2.824 -4.410 2.485 1.00 0.00 H new ATOM 0 HA GLN A 33 -4.274 -2.190 3.142 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -3.852 -4.791 4.207 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -3.516 -3.697 5.535 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -5.899 -4.337 5.462 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -5.682 -2.609 5.267 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -5.241 -5.152 2.725 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -6.524 -4.534 1.680 1.00 0.00 H new ATOM 505 N GLU A 34 -1.283 -2.208 4.558 1.00 0.00 N ATOM 506 CA GLU A 34 -0.406 -1.354 5.306 1.00 0.00 C ATOM 507 C GLU A 34 -0.059 -0.102 4.492 1.00 0.00 C ATOM 508 O GLU A 34 -0.020 0.999 5.035 1.00 0.00 O ATOM 509 CB GLU A 34 0.831 -2.144 5.733 1.00 0.00 C ATOM 510 CG GLU A 34 1.608 -1.249 6.684 1.00 0.00 C ATOM 511 CD GLU A 34 2.802 -1.974 7.299 1.00 0.00 C ATOM 512 OE1 GLU A 34 3.784 -2.185 6.554 1.00 0.00 O ATOM 513 OE2 GLU A 34 2.709 -2.314 8.500 1.00 0.00 O ATOM 0 H GLU A 34 -0.874 -3.083 4.229 1.00 0.00 H new ATOM 0 HA GLU A 34 -0.903 -1.008 6.212 1.00 0.00 H new ATOM 0 HB2 GLU A 34 0.546 -3.075 6.222 1.00 0.00 H new ATOM 0 HB3 GLU A 34 1.438 -2.411 4.868 1.00 0.00 H new ATOM 0 HG2 GLU A 34 1.956 -0.366 6.149 1.00 0.00 H new ATOM 0 HG3 GLU A 34 0.946 -0.901 7.477 1.00 0.00 H new ATOM 520 N LEU A 35 0.165 -0.253 3.183 1.00 0.00 N ATOM 521 CA LEU A 35 0.489 0.843 2.292 1.00 0.00 C ATOM 522 C LEU A 35 -0.746 1.726 2.074 1.00 0.00 C ATOM 523 O LEU A 35 -0.613 2.933 1.911 1.00 0.00 O ATOM 524 CB LEU A 35 1.093 0.249 1.013 1.00 0.00 C ATOM 525 CG LEU A 35 2.212 1.008 0.282 1.00 0.00 C ATOM 526 CD1 LEU A 35 2.091 0.946 -1.235 1.00 0.00 C ATOM 527 CD2 LEU A 35 2.414 2.479 0.646 1.00 0.00 C ATOM 0 H LEU A 35 0.123 -1.158 2.715 1.00 0.00 H new ATOM 0 HA LEU A 35 1.237 1.512 2.717 1.00 0.00 H new ATOM 0 HB2 LEU A 35 1.478 -0.740 1.262 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.278 0.105 0.303 1.00 0.00 H new ATOM 0 HG LEU A 35 3.080 0.458 0.645 1.00 0.00 H new ATOM 0 HD11 LEU A 35 2.912 1.502 -1.688 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.133 -0.093 -1.561 1.00 0.00 H new ATOM 0 HD13 LEU A 35 1.142 1.385 -1.543 1.00 0.00 H new ATOM 0 HD21 LEU A 35 3.234 2.890 0.057 1.00 0.00 H new ATOM 0 HD22 LEU A 35 1.501 3.035 0.435 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.652 2.562 1.706 1.00 0.00 H new ATOM 539 N ARG A 36 -1.949 1.154 2.185 1.00 0.00 N ATOM 540 CA ARG A 36 -3.240 1.834 2.178 1.00 0.00 C ATOM 541 C ARG A 36 -3.278 2.766 3.377 1.00 0.00 C ATOM 542 O ARG A 36 -3.431 3.979 3.243 1.00 0.00 O ATOM 543 CB ARG A 36 -4.376 0.799 2.322 1.00 0.00 C ATOM 544 CG ARG A 36 -5.265 0.500 1.118 1.00 0.00 C ATOM 545 CD ARG A 36 -5.027 -0.852 0.411 1.00 0.00 C ATOM 546 NE ARG A 36 -6.257 -1.515 -0.081 1.00 0.00 N ATOM 547 CZ ARG A 36 -6.451 -2.843 -0.191 1.00 0.00 C ATOM 548 NH1 ARG A 36 -5.448 -3.706 -0.112 1.00 0.00 N ATOM 549 NH2 ARG A 36 -7.654 -3.370 -0.397 1.00 0.00 N ATOM 0 H ARG A 36 -2.049 0.144 2.288 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.370 2.384 1.246 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.925 -0.141 2.639 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -5.023 1.132 3.133 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -6.305 0.538 1.443 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.130 1.297 0.387 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.354 -0.693 -0.431 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -4.519 -1.524 1.102 1.00 0.00 H new ATOM 0 HE ARG A 36 -7.028 -0.910 -0.362 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.496 -3.370 0.036 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.628 -4.706 -0.199 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -8.470 -2.763 -0.477 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -7.761 -4.381 -0.475 1.00 0.00 H new ATOM 563 N LYS A 37 -3.123 2.159 4.554 1.00 0.00 N ATOM 564 CA LYS A 37 -3.152 2.839 5.848 1.00 0.00 C ATOM 565 C LYS A 37 -2.067 3.907 5.913 1.00 0.00 C ATOM 566 O LYS A 37 -2.317 4.995 6.424 1.00 0.00 O ATOM 567 CB LYS A 37 -2.992 1.826 6.991 1.00 0.00 C ATOM 568 CG LYS A 37 -4.242 0.951 7.149 1.00 0.00 C ATOM 569 CD LYS A 37 -3.993 -0.192 8.140 1.00 0.00 C ATOM 570 CE LYS A 37 -5.074 -1.277 8.064 1.00 0.00 C ATOM 571 NZ LYS A 37 -6.435 -0.738 8.245 1.00 0.00 N ATOM 0 H LYS A 37 -2.970 1.154 4.635 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.119 3.329 5.961 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -2.126 1.193 6.798 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.798 2.356 7.923 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.076 1.562 7.495 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.528 0.541 6.180 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -3.019 -0.638 7.939 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -3.956 0.210 9.152 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -5.012 -1.779 7.098 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -4.881 -2.030 8.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -7.114 -1.523 8.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -6.474 -0.181 9.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -6.678 -0.130 7.437 1.00 0.00 H new ATOM 585 N CYS A 38 -0.888 3.611 5.355 1.00 0.00 N ATOM 586 CA CYS A 38 0.185 4.567 5.186 1.00 0.00 C ATOM 587 C CYS A 38 -0.312 5.721 4.330 1.00 0.00 C ATOM 588 O CYS A 38 -0.217 6.866 4.738 1.00 0.00 O ATOM 589 CB CYS A 38 1.403 3.904 4.536 1.00 0.00 C ATOM 590 SG CYS A 38 2.839 5.009 4.414 1.00 0.00 S ATOM 0 H CYS A 38 -0.660 2.680 5.005 1.00 0.00 H new ATOM 0 HA CYS A 38 0.491 4.942 6.162 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.680 3.022 5.113 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.132 3.560 3.538 1.00 0.00 H new ATOM 592 N CYS A 39 -0.845 5.430 3.147 1.00 0.00 N ATOM 593 CA CYS A 39 -1.227 6.441 2.179 1.00 0.00 C ATOM 594 C CYS A 39 -2.286 7.385 2.731 1.00 0.00 C ATOM 595 O CYS A 39 -2.198 8.605 2.592 1.00 0.00 O ATOM 596 CB CYS A 39 -1.709 5.708 0.947 1.00 0.00 C ATOM 597 SG CYS A 39 -2.125 6.682 -0.510 1.00 0.00 S ATOM 0 H CYS A 39 -1.024 4.475 2.835 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.376 7.077 1.935 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.938 4.993 0.661 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -2.591 5.131 1.226 1.00 0.00 H new ATOM 599 N ALA A 40 -3.260 6.799 3.420 1.00 0.00 N ATOM 600 CA ALA A 40 -4.377 7.493 4.024 1.00 0.00 C ATOM 601 C ALA A 40 -3.976 8.384 5.202 1.00 0.00 C ATOM 602 O ALA A 40 -4.825 9.088 5.743 1.00 0.00 O ATOM 603 CB ALA A 40 -5.440 6.469 4.436 1.00 0.00 C ATOM 0 H ALA A 40 -3.288 5.791 3.575 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.786 8.173 3.277 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.285 6.985 4.892 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.780 5.923 3.556 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.012 5.769 5.154 1.00 0.00 H new ATOM 609 N GLN A 41 -2.699 8.386 5.594 1.00 0.00 N ATOM 610 CA GLN A 41 -2.177 9.201 6.660 1.00 0.00 C ATOM 611 C GLN A 41 -1.820 10.605 6.155 1.00 0.00 C ATOM 612 O GLN A 41 -1.507 11.470 6.972 1.00 0.00 O ATOM 613 CB GLN A 41 -0.928 8.483 7.170 1.00 0.00 C ATOM 614 CG GLN A 41 -0.546 8.750 8.612 1.00 0.00 C ATOM 615 CD GLN A 41 0.642 7.876 9.023 1.00 0.00 C ATOM 616 OE1 GLN A 41 1.803 8.239 8.842 1.00 0.00 O ATOM 617 NE2 GLN A 41 0.383 6.691 9.558 1.00 0.00 N ATOM 0 H GLN A 41 -1.990 7.798 5.156 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.916 9.331 7.451 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -1.075 7.410 7.047 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -0.088 8.764 6.535 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -0.292 9.802 8.738 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -1.396 8.548 9.263 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -0.583 6.398 9.705 1.00 0.00 H new ATOM 0 HE22 GLN A 41 1.150 6.073 9.823 1.00 0.00 H new ATOM 626 N TYR A 42 -1.840 10.831 4.830 1.00 0.00 N ATOM 627 CA TYR A 42 -1.270 12.008 4.214 1.00 0.00 C ATOM 628 C TYR A 42 -2.112 12.570 3.063 1.00 0.00 C ATOM 629 O TYR A 42 -2.908 11.839 2.469 1.00 0.00 O ATOM 630 CB TYR A 42 0.106 11.644 3.640 1.00 0.00 C ATOM 631 CG TYR A 42 1.095 11.040 4.613 1.00 0.00 C ATOM 632 CD1 TYR A 42 1.935 11.852 5.399 1.00 0.00 C ATOM 633 CD2 TYR A 42 1.153 9.648 4.746 1.00 0.00 C ATOM 634 CE1 TYR A 42 2.851 11.266 6.289 1.00 0.00 C ATOM 635 CE2 TYR A 42 2.081 9.051 5.613 1.00 0.00 C ATOM 636 CZ TYR A 42 2.909 9.861 6.419 1.00 0.00 C ATOM 637 OH TYR A 42 3.644 9.295 7.412 1.00 0.00 O ATOM 0 H TYR A 42 -2.261 10.185 4.162 1.00 0.00 H new ATOM 0 HA TYR A 42 -1.218 12.770 4.992 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -0.040 10.942 2.819 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.549 12.544 3.215 1.00 0.00 H new ATOM 0 HD1 TYR A 42 1.875 12.927 5.318 1.00 0.00 H new ATOM 0 HD2 TYR A 42 0.477 9.028 4.176 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.511 11.890 6.874 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.161 7.975 5.663 1.00 0.00 H new ATOM 0 HH TYR A 42 3.065 9.102 8.179 1.00 0.00 H new ATOM 647 N PRO A 43 -1.895 13.847 2.687 1.00 0.00 N ATOM 648 CA PRO A 43 -2.380 14.379 1.420 1.00 0.00 C ATOM 649 C PRO A 43 -1.536 13.687 0.340 1.00 0.00 C ATOM 650 O PRO A 43 -0.310 13.731 0.400 1.00 0.00 O ATOM 651 CB PRO A 43 -2.151 15.891 1.494 1.00 0.00 C ATOM 652 CG PRO A 43 -0.974 16.040 2.462 1.00 0.00 C ATOM 653 CD PRO A 43 -1.143 14.860 3.421 1.00 0.00 C ATOM 0 HA PRO A 43 -3.433 14.204 1.201 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.917 16.308 0.514 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -3.036 16.412 1.859 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.018 15.998 1.940 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -1.007 16.993 2.990 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -0.174 14.473 3.738 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -1.675 15.163 4.323 1.00 0.00 H new ATOM 661 N LYS A 44 -2.163 13.041 -0.647 1.00 0.00 N ATOM 662 CA LYS A 44 -1.491 12.092 -1.550 1.00 0.00 C ATOM 663 C LYS A 44 -0.232 12.625 -2.244 1.00 0.00 C ATOM 664 O LYS A 44 0.717 11.868 -2.427 1.00 0.00 O ATOM 665 CB LYS A 44 -2.487 11.485 -2.558 1.00 0.00 C ATOM 666 CG LYS A 44 -3.866 11.124 -1.970 1.00 0.00 C ATOM 667 CD LYS A 44 -3.801 10.285 -0.684 1.00 0.00 C ATOM 668 CE LYS A 44 -5.167 10.241 -0.002 1.00 0.00 C ATOM 669 NZ LYS A 44 -5.018 9.846 1.407 1.00 0.00 N ATOM 0 H LYS A 44 -3.156 13.160 -0.846 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.119 11.301 -0.898 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -2.630 12.192 -3.375 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -2.045 10.586 -2.988 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -4.413 12.044 -1.763 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -4.436 10.576 -2.720 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.473 9.273 -0.920 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.062 10.709 -0.004 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.645 11.219 -0.065 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.817 9.535 -0.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -5.952 9.836 1.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -4.597 8.897 1.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -4.400 10.526 1.895 1.00 0.00 H new ATOM 683 N GLY A 45 -0.169 13.931 -2.532 1.00 0.00 N ATOM 684 CA GLY A 45 1.003 14.585 -3.109 1.00 0.00 C ATOM 685 C GLY A 45 2.266 14.479 -2.243 1.00 0.00 C ATOM 686 O GLY A 45 3.358 14.740 -2.739 1.00 0.00 O ATOM 0 H GLY A 45 -0.946 14.570 -2.366 1.00 0.00 H new ATOM 0 HA2 GLY A 45 1.207 14.147 -4.086 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.775 15.638 -3.273 1.00 0.00 H new ATOM 690 N ARG A 46 2.148 14.067 -0.974 1.00 0.00 N ATOM 691 CA ARG A 46 3.233 13.710 -0.078 1.00 0.00 C ATOM 692 C ARG A 46 3.997 12.460 -0.539 1.00 0.00 C ATOM 693 O ARG A 46 5.075 12.189 -0.004 1.00 0.00 O ATOM 694 CB ARG A 46 2.558 13.465 1.277 1.00 0.00 C ATOM 695 CG ARG A 46 3.455 13.156 2.470 1.00 0.00 C ATOM 696 CD ARG A 46 3.969 14.378 3.237 1.00 0.00 C ATOM 697 NE ARG A 46 4.872 15.280 2.494 1.00 0.00 N ATOM 698 CZ ARG A 46 6.128 14.997 2.112 1.00 0.00 C ATOM 699 NH1 ARG A 46 6.483 13.756 1.790 1.00 0.00 N ATOM 700 NH2 ARG A 46 7.039 15.966 2.046 1.00 0.00 N ATOM 0 H ARG A 46 1.235 13.972 -0.528 1.00 0.00 H new ATOM 0 HA ARG A 46 3.983 14.500 -0.041 1.00 0.00 H new ATOM 0 HB2 ARG A 46 1.967 14.348 1.522 1.00 0.00 H new ATOM 0 HB3 ARG A 46 1.860 12.636 1.159 1.00 0.00 H new ATOM 0 HG2 ARG A 46 2.904 12.519 3.162 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.312 12.581 2.120 1.00 0.00 H new ATOM 0 HD2 ARG A 46 3.110 14.956 3.576 1.00 0.00 H new ATOM 0 HD3 ARG A 46 4.490 14.029 4.128 1.00 0.00 H new ATOM 0 HE ARG A 46 4.509 16.201 2.249 1.00 0.00 H new ATOM 0 HH11 ARG A 46 5.797 13.002 1.831 1.00 0.00 H new ATOM 0 HH12 ARG A 46 7.441 13.558 1.502 1.00 0.00 H new ATOM 0 HH21 ARG A 46 6.783 16.924 2.286 1.00 0.00 H new ATOM 0 HH22 ARG A 46 7.993 15.750 1.756 1.00 0.00 H new ATOM 714 N SER A 47 3.466 11.652 -1.468 1.00 0.00 N ATOM 715 CA SER A 47 4.091 10.398 -1.832 1.00 0.00 C ATOM 716 C SER A 47 3.759 9.970 -3.253 1.00 0.00 C ATOM 717 O SER A 47 2.617 10.019 -3.712 1.00 0.00 O ATOM 718 CB SER A 47 3.712 9.353 -0.780 1.00 0.00 C ATOM 719 OG SER A 47 3.851 8.019 -1.217 1.00 0.00 O ATOM 0 H SER A 47 2.604 11.856 -1.974 1.00 0.00 H new ATOM 0 HA SER A 47 5.175 10.516 -1.837 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.333 9.501 0.104 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.679 9.518 -0.475 1.00 0.00 H new ATOM 0 HG SER A 47 4.601 7.598 -0.748 1.00 0.00 H new ATOM 725 N VAL A 48 4.803 9.488 -3.927 1.00 0.00 N ATOM 726 CA VAL A 48 4.738 8.913 -5.252 1.00 0.00 C ATOM 727 C VAL A 48 3.976 7.595 -5.179 1.00 0.00 C ATOM 728 O VAL A 48 2.983 7.420 -5.882 1.00 0.00 O ATOM 729 CB VAL A 48 6.143 8.715 -5.862 1.00 0.00 C ATOM 730 CG1 VAL A 48 5.988 8.312 -7.335 1.00 0.00 C ATOM 731 CG2 VAL A 48 7.021 9.974 -5.772 1.00 0.00 C ATOM 0 H VAL A 48 5.748 9.492 -3.543 1.00 0.00 H new ATOM 0 HA VAL A 48 4.211 9.603 -5.912 1.00 0.00 H new ATOM 0 HB VAL A 48 6.643 7.936 -5.286 1.00 0.00 H new ATOM 0 HG11 VAL A 48 6.973 8.169 -7.779 1.00 0.00 H new ATOM 0 HG12 VAL A 48 5.422 7.383 -7.400 1.00 0.00 H new ATOM 0 HG13 VAL A 48 5.458 9.098 -7.873 1.00 0.00 H new ATOM 0 HG21 VAL A 48 7.995 9.771 -6.217 1.00 0.00 H new ATOM 0 HG22 VAL A 48 6.540 10.792 -6.308 1.00 0.00 H new ATOM 0 HG23 VAL A 48 7.151 10.253 -4.726 1.00 0.00 H new ATOM 741 N VAL A 49 4.423 6.666 -4.325 1.00 0.00 N ATOM 742 CA VAL A 49 3.843 5.333 -4.275 1.00 0.00 C ATOM 743 C VAL A 49 2.364 5.418 -3.898 1.00 0.00 C ATOM 744 O VAL A 49 1.547 4.791 -4.562 1.00 0.00 O ATOM 745 CB VAL A 49 4.648 4.400 -3.353 1.00 0.00 C ATOM 746 CG1 VAL A 49 6.145 4.417 -3.682 1.00 0.00 C ATOM 747 CG2 VAL A 49 4.520 4.767 -1.877 1.00 0.00 C ATOM 0 H VAL A 49 5.184 6.820 -3.663 1.00 0.00 H new ATOM 0 HA VAL A 49 3.899 4.886 -5.267 1.00 0.00 H new ATOM 0 HB VAL A 49 4.222 3.412 -3.530 1.00 0.00 H new ATOM 0 HG11 VAL A 49 6.674 3.744 -3.007 1.00 0.00 H new ATOM 0 HG12 VAL A 49 6.295 4.090 -4.711 1.00 0.00 H new ATOM 0 HG13 VAL A 49 6.532 5.429 -3.563 1.00 0.00 H new ATOM 0 HG21 VAL A 49 5.109 4.074 -1.277 1.00 0.00 H new ATOM 0 HG22 VAL A 49 4.885 5.782 -1.722 1.00 0.00 H new ATOM 0 HG23 VAL A 49 3.474 4.708 -1.577 1.00 0.00 H new ATOM 757 N CYS A 50 2.010 6.249 -2.906 1.00 0.00 N ATOM 758 CA CYS A 50 0.651 6.477 -2.429 1.00 0.00 C ATOM 759 C CYS A 50 -0.199 7.109 -3.544 1.00 0.00 C ATOM 760 O CYS A 50 -1.385 6.796 -3.669 1.00 0.00 O ATOM 761 CB CYS A 50 0.747 7.436 -1.237 1.00 0.00 C ATOM 762 SG CYS A 50 -0.767 8.188 -0.597 1.00 0.00 S ATOM 0 H CYS A 50 2.699 6.802 -2.396 1.00 0.00 H new ATOM 0 HA CYS A 50 0.180 5.539 -2.136 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.219 6.896 -0.416 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.423 8.244 -1.517 1.00 0.00 H new ATOM 764 N SER A 51 0.412 7.948 -4.396 1.00 0.00 N ATOM 765 CA SER A 51 -0.241 8.480 -5.581 1.00 0.00 C ATOM 766 C SER A 51 -0.517 7.372 -6.604 1.00 0.00 C ATOM 767 O SER A 51 -1.482 7.481 -7.359 1.00 0.00 O ATOM 768 CB SER A 51 0.579 9.622 -6.191 1.00 0.00 C ATOM 769 OG SER A 51 0.717 10.690 -5.275 1.00 0.00 O ATOM 0 H SER A 51 1.372 8.270 -4.274 1.00 0.00 H new ATOM 0 HA SER A 51 -1.205 8.892 -5.281 1.00 0.00 H new ATOM 0 HB2 SER A 51 1.564 9.254 -6.478 1.00 0.00 H new ATOM 0 HB3 SER A 51 0.094 9.978 -7.100 1.00 0.00 H new ATOM 0 HG SER A 51 1.616 10.672 -4.884 1.00 0.00 H new ATOM 775 N GLY A 52 0.265 6.278 -6.605 1.00 0.00 N ATOM 776 CA GLY A 52 -0.092 5.072 -7.363 1.00 0.00 C ATOM 777 C GLY A 52 -1.223 4.323 -6.692 1.00 0.00 C ATOM 778 O GLY A 52 -2.064 3.674 -7.311 1.00 0.00 O ATOM 0 H GLY A 52 1.143 6.207 -6.091 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.385 5.349 -8.376 1.00 0.00 H new ATOM 0 HA3 GLY A 52 0.779 4.422 -7.449 1.00 0.00 H new ATOM 782 N PHE A 53 -1.201 4.407 -5.377 1.00 0.00 N ATOM 783 CA PHE A 53 -1.940 3.568 -4.501 1.00 0.00 C ATOM 784 C PHE A 53 -3.395 3.889 -4.344 1.00 0.00 C ATOM 785 O PHE A 53 -4.208 2.978 -4.336 1.00 0.00 O ATOM 786 CB PHE A 53 -1.237 3.649 -3.169 1.00 0.00 C ATOM 787 CG PHE A 53 -1.211 2.302 -2.605 1.00 0.00 C ATOM 788 CD1 PHE A 53 -0.498 1.313 -3.301 1.00 0.00 C ATOM 789 CD2 PHE A 53 -1.936 2.042 -1.452 1.00 0.00 C ATOM 790 CE1 PHE A 53 -0.488 0.017 -2.797 1.00 0.00 C ATOM 791 CE2 PHE A 53 -1.922 0.747 -0.965 1.00 0.00 C ATOM 792 CZ PHE A 53 -1.192 -0.248 -1.616 1.00 0.00 C ATOM 0 H PHE A 53 -0.637 5.099 -4.883 1.00 0.00 H new ATOM 0 HA PHE A 53 -1.958 2.568 -4.933 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -0.224 4.033 -3.292 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -1.758 4.335 -2.501 1.00 0.00 H new ATOM 0 HD1 PHE A 53 0.033 1.554 -4.210 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -2.491 2.822 -0.952 1.00 0.00 H new ATOM 0 HE1 PHE A 53 0.051 -0.768 -3.306 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -2.481 0.504 -0.073 1.00 0.00 H new ATOM 0 HZ PHE A 53 -1.169 -1.244 -1.200 1.00 0.00 H new ATOM 802 N GLU A 54 -3.737 5.161 -4.240 1.00 0.00 N ATOM 803 CA GLU A 54 -5.136 5.550 -4.283 1.00 0.00 C ATOM 804 C GLU A 54 -5.762 5.265 -5.656 1.00 0.00 C ATOM 805 O GLU A 54 -6.985 5.174 -5.735 1.00 0.00 O ATOM 806 CB GLU A 54 -5.315 6.979 -3.762 1.00 0.00 C ATOM 807 CG GLU A 54 -5.231 6.969 -2.224 1.00 0.00 C ATOM 808 CD GLU A 54 -6.548 6.549 -1.569 1.00 0.00 C ATOM 809 OE1 GLU A 54 -6.729 5.325 -1.381 1.00 0.00 O ATOM 810 OE2 GLU A 54 -7.346 7.459 -1.261 1.00 0.00 O ATOM 0 H GLU A 54 -3.078 5.931 -4.127 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.708 4.924 -3.599 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -4.545 7.630 -4.176 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.277 7.379 -4.083 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -4.440 6.288 -1.911 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -4.954 7.963 -1.872 1.00 0.00 H new