USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 454 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 9 LYS NZ :NH3+ -149:sc= -0.0307 (180deg=-0.624) USER MOD Single : A 10 MET CE :methyl -125:sc= -0.179 (180deg=-1.86) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.99) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -5.17! C(o=-5.2!,f=-11!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=-0.005) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HD1:sc= -0.0694 X(o=-0.069,f=-0.39) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.433) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= -6.33! C(o=-6.3!,f=-16!) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc=-0.00305 X(o=-0.0031,f=0) USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 6.023 4.860 3.691 1.00 0.00 N ATOM 67 CA LEU A 8 4.680 5.027 3.145 1.00 0.00 C ATOM 68 C LEU A 8 3.675 4.161 3.896 1.00 0.00 C ATOM 69 O LEU A 8 3.985 3.041 4.304 1.00 0.00 O ATOM 70 CB LEU A 8 4.666 4.671 1.657 1.00 0.00 C ATOM 71 CG LEU A 8 3.295 4.367 1.052 1.00 0.00 C ATOM 72 CD1 LEU A 8 2.435 5.622 1.023 1.00 0.00 C ATOM 73 CD2 LEU A 8 3.445 3.788 -0.347 1.00 0.00 C ATOM 0 HA LEU A 8 4.393 6.071 3.266 1.00 0.00 H new ATOM 0 HB2 LEU A 8 5.110 5.497 1.102 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.308 3.803 1.506 1.00 0.00 H new ATOM 0 HG LEU A 8 2.799 3.625 1.678 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.463 5.387 0.589 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.299 5.993 2.039 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.926 6.386 0.420 1.00 0.00 H new ATOM 0 HD21 LEU A 8 2.459 3.578 -0.761 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.961 4.506 -0.984 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.022 2.865 -0.299 1.00 0.00 H new ATOM 85 N LYS A 9 2.467 4.685 4.075 1.00 0.00 N ATOM 86 CA LYS A 9 1.413 3.960 4.774 1.00 0.00 C ATOM 87 C LYS A 9 0.237 3.680 3.844 1.00 0.00 C ATOM 88 O LYS A 9 -0.155 4.533 3.049 1.00 0.00 O ATOM 89 CB LYS A 9 0.937 4.757 5.990 1.00 0.00 C ATOM 90 CG LYS A 9 1.756 4.501 7.244 1.00 0.00 C ATOM 91 CD LYS A 9 1.186 3.351 8.057 1.00 0.00 C ATOM 92 CE LYS A 9 1.781 2.018 7.630 1.00 0.00 C ATOM 93 NZ LYS A 9 1.695 1.000 8.713 1.00 0.00 N ATOM 0 H LYS A 9 2.194 5.611 3.745 1.00 0.00 H new ATOM 0 HA LYS A 9 1.823 3.007 5.110 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.973 5.820 5.754 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.106 4.510 6.190 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.786 4.277 6.967 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.779 5.403 7.855 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.386 3.518 9.115 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.103 3.322 7.938 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.258 1.653 6.746 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.824 2.160 7.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.500 0.346 8.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.718 1.475 9.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.807 0.468 8.619 1.00 0.00 H new ATOM 107 N MET A 10 -0.324 2.479 3.952 1.00 0.00 N ATOM 108 CA MET A 10 -1.458 2.089 3.122 1.00 0.00 C ATOM 109 C MET A 10 -2.349 1.091 3.854 1.00 0.00 C ATOM 110 O MET A 10 -1.949 0.514 4.865 1.00 0.00 O ATOM 111 CB MET A 10 -0.969 1.483 1.805 1.00 0.00 C ATOM 112 CG MET A 10 -0.255 2.480 0.906 1.00 0.00 C ATOM 113 SD MET A 10 -0.136 1.913 -0.802 1.00 0.00 S ATOM 114 CE MET A 10 -1.397 2.920 -1.581 1.00 0.00 C ATOM 0 H MET A 10 -0.012 1.760 4.605 1.00 0.00 H new ATOM 0 HA MET A 10 -2.044 2.983 2.907 1.00 0.00 H new ATOM 0 HB2 MET A 10 -0.294 0.655 2.024 1.00 0.00 H new ATOM 0 HB3 MET A 10 -1.821 1.067 1.268 1.00 0.00 H new ATOM 0 HG2 MET A 10 -0.785 3.432 0.933 1.00 0.00 H new ATOM 0 HG3 MET A 10 0.747 2.662 1.295 1.00 0.00 H new ATOM 0 HE1 MET A 10 -2.107 2.276 -2.100 1.00 0.00 H new ATOM 0 HE2 MET A 10 -1.921 3.499 -0.821 1.00 0.00 H new ATOM 0 HE3 MET A 10 -0.931 3.598 -2.296 1.00 0.00 H new ATOM 124 N GLN A 11 -3.557 0.893 3.337 1.00 0.00 N ATOM 125 CA GLN A 11 -4.505 -0.035 3.944 1.00 0.00 C ATOM 126 C GLN A 11 -4.926 -1.111 2.949 1.00 0.00 C ATOM 127 O GLN A 11 -4.877 -0.903 1.736 1.00 0.00 O ATOM 128 CB GLN A 11 -5.736 0.718 4.450 1.00 0.00 C ATOM 129 CG GLN A 11 -6.607 1.277 3.337 1.00 0.00 C ATOM 130 CD GLN A 11 -7.844 1.979 3.861 1.00 0.00 C ATOM 131 OE1 GLN A 11 -8.107 1.983 5.064 1.00 0.00 O ATOM 132 NE2 GLN A 11 -8.612 2.578 2.959 1.00 0.00 N ATOM 0 H GLN A 11 -3.903 1.362 2.500 1.00 0.00 H new ATOM 0 HA GLN A 11 -4.012 -0.518 4.787 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -6.334 0.047 5.066 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -5.412 1.537 5.093 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.022 1.977 2.740 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.908 0.466 2.674 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -8.356 2.550 1.972 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -9.458 3.066 3.253 1.00 0.00 H new ATOM 141 N VAL A 12 -5.339 -2.263 3.469 1.00 0.00 N ATOM 142 CA VAL A 12 -5.769 -3.372 2.626 1.00 0.00 C ATOM 143 C VAL A 12 -7.230 -3.217 2.217 1.00 0.00 C ATOM 144 O VAL A 12 -8.068 -2.796 3.016 1.00 0.00 O ATOM 145 CB VAL A 12 -5.588 -4.724 3.341 1.00 0.00 C ATOM 146 CG1 VAL A 12 -5.928 -5.873 2.405 1.00 0.00 C ATOM 147 CG2 VAL A 12 -4.169 -4.859 3.872 1.00 0.00 C ATOM 0 H VAL A 12 -5.385 -2.452 4.470 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.141 -3.354 1.735 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.274 -4.763 4.188 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.794 -6.820 2.928 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.964 -5.782 2.079 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.270 -5.842 1.537 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -4.058 -5.820 4.374 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.463 -4.799 3.043 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.967 -4.055 4.579 1.00 0.00 H new ATOM 157 N LEU A 13 -7.529 -3.559 0.969 1.00 0.00 N ATOM 158 CA LEU A 13 -8.890 -3.459 0.453 1.00 0.00 C ATOM 159 C LEU A 13 -9.498 -4.843 0.249 1.00 0.00 C ATOM 160 O LEU A 13 -10.665 -5.072 0.570 1.00 0.00 O ATOM 161 CB LEU A 13 -8.900 -2.685 -0.867 1.00 0.00 C ATOM 162 CG LEU A 13 -10.174 -1.897 -1.172 1.00 0.00 C ATOM 163 CD1 LEU A 13 -10.357 -0.768 -0.169 1.00 0.00 C ATOM 164 CD2 LEU A 13 -10.135 -1.350 -2.592 1.00 0.00 C ATOM 0 H LEU A 13 -6.847 -3.908 0.295 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.492 -2.923 1.186 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -8.059 -1.991 -0.865 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.729 -3.390 -1.680 1.00 0.00 H new ATOM 0 HG LEU A 13 -11.025 -2.572 -1.087 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -11.269 -0.218 -0.402 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -10.430 -1.183 0.836 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.503 -0.093 -0.221 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -11.050 -0.792 -2.792 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.275 -0.690 -2.704 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -10.052 -2.176 -3.298 1.00 0.00 H new ATOM 176 N TYR A 14 -8.700 -5.761 -0.283 1.00 0.00 N ATOM 177 CA TYR A 14 -9.160 -7.123 -0.530 1.00 0.00 C ATOM 178 C TYR A 14 -8.230 -8.139 0.126 1.00 0.00 C ATOM 179 O TYR A 14 -7.076 -8.289 -0.276 1.00 0.00 O ATOM 180 CB TYR A 14 -9.247 -7.390 -2.033 1.00 0.00 C ATOM 181 CG TYR A 14 -9.956 -6.298 -2.802 1.00 0.00 C ATOM 182 CD1 TYR A 14 -11.339 -6.172 -2.752 1.00 0.00 C ATOM 183 CD2 TYR A 14 -9.244 -5.391 -3.577 1.00 0.00 C ATOM 184 CE1 TYR A 14 -11.991 -5.177 -3.454 1.00 0.00 C ATOM 185 CE2 TYR A 14 -9.887 -4.392 -4.281 1.00 0.00 C ATOM 186 CZ TYR A 14 -11.261 -4.289 -4.216 1.00 0.00 C ATOM 187 OH TYR A 14 -11.907 -3.295 -4.915 1.00 0.00 O ATOM 0 H TYR A 14 -7.731 -5.588 -0.552 1.00 0.00 H new ATOM 0 HA TYR A 14 -10.152 -7.229 -0.091 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -8.239 -7.508 -2.431 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -9.767 -8.334 -2.196 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -11.914 -6.864 -2.154 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -8.168 -5.469 -3.630 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -13.067 -5.095 -3.406 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -9.318 -3.696 -4.879 1.00 0.00 H new ATOM 0 HH TYR A 14 -11.248 -2.755 -5.400 1.00 0.00 H new ATOM 197 N GLU A 15 -8.741 -8.835 1.136 1.00 0.00 N ATOM 198 CA GLU A 15 -7.957 -9.837 1.848 1.00 0.00 C ATOM 199 C GLU A 15 -7.157 -10.695 0.872 1.00 0.00 C ATOM 200 O GLU A 15 -7.662 -11.098 -0.176 1.00 0.00 O ATOM 201 CB GLU A 15 -8.871 -10.725 2.695 1.00 0.00 C ATOM 202 CG GLU A 15 -8.159 -11.919 3.310 1.00 0.00 C ATOM 203 CD GLU A 15 -9.075 -12.759 4.179 1.00 0.00 C ATOM 204 OE1 GLU A 15 -10.043 -12.201 4.735 1.00 0.00 O ATOM 205 OE2 GLU A 15 -8.822 -13.976 4.302 1.00 0.00 O ATOM 0 H GLU A 15 -9.695 -8.723 1.480 1.00 0.00 H new ATOM 0 HA GLU A 15 -7.259 -9.317 2.504 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -9.310 -10.125 3.492 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -9.693 -11.082 2.075 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -7.747 -12.541 2.515 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.318 -11.568 3.908 1.00 0.00 H new ATOM 212 N PHE A 16 -5.906 -10.971 1.224 1.00 0.00 N ATOM 213 CA PHE A 16 -5.034 -11.779 0.380 1.00 0.00 C ATOM 214 C PHE A 16 -4.314 -12.843 1.203 1.00 0.00 C ATOM 215 O PHE A 16 -3.697 -12.540 2.223 1.00 0.00 O ATOM 216 CB PHE A 16 -4.012 -10.892 -0.334 1.00 0.00 C ATOM 217 CG PHE A 16 -2.958 -11.665 -1.072 1.00 0.00 C ATOM 218 CD1 PHE A 16 -3.305 -12.527 -2.100 1.00 0.00 C ATOM 219 CD2 PHE A 16 -1.620 -11.530 -0.739 1.00 0.00 C ATOM 220 CE1 PHE A 16 -2.337 -13.241 -2.781 1.00 0.00 C ATOM 221 CE2 PHE A 16 -0.647 -12.241 -1.417 1.00 0.00 C ATOM 222 CZ PHE A 16 -1.007 -13.097 -2.440 1.00 0.00 C ATOM 0 H PHE A 16 -5.473 -10.647 2.089 1.00 0.00 H new ATOM 0 HA PHE A 16 -5.653 -12.278 -0.365 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -4.534 -10.243 -1.037 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -3.530 -10.245 0.399 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -4.344 -12.642 -2.372 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -1.334 -10.862 0.060 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -2.621 -13.911 -3.579 1.00 0.00 H new ATOM 0 HE2 PHE A 16 0.393 -12.127 -1.147 1.00 0.00 H new ATOM 0 HZ PHE A 16 -0.249 -13.653 -2.972 1.00 0.00 H new ATOM 232 N GLU A 17 -4.398 -14.091 0.751 1.00 0.00 N ATOM 233 CA GLU A 17 -3.756 -15.200 1.446 1.00 0.00 C ATOM 234 C GLU A 17 -2.394 -15.511 0.832 1.00 0.00 C ATOM 235 O GLU A 17 -2.304 -16.175 -0.201 1.00 0.00 O ATOM 236 CB GLU A 17 -4.645 -16.444 1.399 1.00 0.00 C ATOM 237 CG GLU A 17 -4.448 -17.378 2.581 1.00 0.00 C ATOM 238 CD GLU A 17 -5.395 -18.562 2.554 1.00 0.00 C ATOM 239 OE1 GLU A 17 -5.848 -18.933 1.451 1.00 0.00 O ATOM 240 OE2 GLU A 17 -5.683 -19.117 3.635 1.00 0.00 O ATOM 0 H GLU A 17 -4.904 -14.359 -0.093 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.609 -14.907 2.486 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.689 -16.133 1.363 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.443 -16.990 0.478 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.420 -17.740 2.586 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.594 -16.822 3.507 1.00 0.00 H new ATOM 247 N ALA A 18 -1.337 -15.026 1.475 1.00 0.00 N ATOM 248 CA ALA A 18 0.020 -15.253 0.994 1.00 0.00 C ATOM 249 C ALA A 18 0.255 -16.729 0.688 1.00 0.00 C ATOM 250 O ALA A 18 0.107 -17.584 1.561 1.00 0.00 O ATOM 251 CB ALA A 18 1.033 -14.757 2.015 1.00 0.00 C ATOM 0 H ALA A 18 -1.394 -14.473 2.330 1.00 0.00 H new ATOM 0 HA ALA A 18 0.148 -14.692 0.069 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.042 -14.933 1.642 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.889 -13.689 2.181 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.895 -15.292 2.954 1.00 0.00 H new ATOM 257 N ARG A 19 0.620 -17.020 -0.557 1.00 0.00 N ATOM 258 CA ARG A 19 0.872 -18.392 -0.978 1.00 0.00 C ATOM 259 C ARG A 19 2.356 -18.611 -1.256 1.00 0.00 C ATOM 260 O ARG A 19 2.726 -19.436 -2.091 1.00 0.00 O ATOM 261 CB ARG A 19 0.054 -18.724 -2.227 1.00 0.00 C ATOM 262 CG ARG A 19 0.204 -17.703 -3.342 1.00 0.00 C ATOM 263 CD ARG A 19 -0.804 -17.941 -4.456 1.00 0.00 C ATOM 264 NE ARG A 19 -0.344 -17.407 -5.735 1.00 0.00 N ATOM 265 CZ ARG A 19 -1.136 -17.233 -6.786 1.00 0.00 C ATOM 266 NH1 ARG A 19 -2.422 -17.548 -6.711 1.00 0.00 N ATOM 267 NH2 ARG A 19 -0.643 -16.742 -7.916 1.00 0.00 N ATOM 0 H ARG A 19 0.748 -16.323 -1.291 1.00 0.00 H new ATOM 0 HA ARG A 19 0.570 -19.055 -0.168 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.356 -19.703 -2.599 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.998 -18.798 -1.953 1.00 0.00 H new ATOM 0 HG2 ARG A 19 0.071 -16.699 -2.938 1.00 0.00 H new ATOM 0 HG3 ARG A 19 1.214 -17.752 -3.748 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -0.988 -19.011 -4.555 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.754 -17.477 -4.190 1.00 0.00 H new ATOM 0 HE ARG A 19 0.640 -17.154 -5.826 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.805 -17.925 -5.844 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.028 -17.413 -7.520 1.00 0.00 H new ATOM 0 HH21 ARG A 19 0.345 -16.498 -7.978 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.253 -16.609 -8.723 1.00 0.00 H new ATOM 281 N ASN A 20 3.202 -17.866 -0.551 1.00 0.00 N ATOM 282 CA ASN A 20 4.646 -17.978 -0.723 1.00 0.00 C ATOM 283 C ASN A 20 5.370 -17.747 0.600 1.00 0.00 C ATOM 284 O ASN A 20 4.881 -17.053 1.491 1.00 0.00 O ATOM 285 CB ASN A 20 5.135 -16.974 -1.768 1.00 0.00 C ATOM 286 CG ASN A 20 4.166 -16.825 -2.925 1.00 0.00 C ATOM 287 OD1 ASN A 20 2.995 -16.498 -2.731 1.00 0.00 O ATOM 288 ND2 ASN A 20 4.651 -17.066 -4.137 1.00 0.00 N ATOM 0 H ASN A 20 2.912 -17.178 0.145 1.00 0.00 H new ATOM 0 HA ASN A 20 4.869 -18.988 -1.067 1.00 0.00 H new ATOM 0 HB2 ASN A 20 5.283 -16.004 -1.294 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.105 -17.294 -2.149 1.00 0.00 H new ATOM 0 HD21 ASN A 20 4.046 -16.983 -4.954 1.00 0.00 H new ATOM 0 HD22 ASN A 20 5.628 -17.334 -4.251 1.00 0.00 H new ATOM 295 N PRO A 21 6.565 -18.342 0.731 1.00 0.00 N ATOM 296 CA PRO A 21 7.384 -18.214 1.941 1.00 0.00 C ATOM 297 C PRO A 21 7.955 -16.810 2.109 1.00 0.00 C ATOM 298 O PRO A 21 8.314 -16.405 3.215 1.00 0.00 O ATOM 299 CB PRO A 21 8.511 -19.226 1.715 1.00 0.00 C ATOM 300 CG PRO A 21 8.608 -19.360 0.234 1.00 0.00 C ATOM 301 CD PRO A 21 7.210 -19.184 -0.290 1.00 0.00 C ATOM 0 HA PRO A 21 6.805 -18.395 2.846 1.00 0.00 H new ATOM 0 HB2 PRO A 21 9.450 -18.875 2.143 1.00 0.00 H new ATOM 0 HB3 PRO A 21 8.284 -20.183 2.185 1.00 0.00 H new ATOM 0 HG2 PRO A 21 9.278 -18.608 -0.183 1.00 0.00 H new ATOM 0 HG3 PRO A 21 9.009 -20.335 -0.044 1.00 0.00 H new ATOM 0 HD2 PRO A 21 7.205 -18.703 -1.268 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.700 -20.141 -0.402 1.00 0.00 H new ATOM 309 N ARG A 22 8.034 -16.072 1.007 1.00 0.00 N ATOM 310 CA ARG A 22 8.562 -14.714 1.033 1.00 0.00 C ATOM 311 C ARG A 22 7.430 -13.691 1.075 1.00 0.00 C ATOM 312 O ARG A 22 7.671 -12.487 1.140 1.00 0.00 O ATOM 313 CB ARG A 22 9.444 -14.463 -0.191 1.00 0.00 C ATOM 314 CG ARG A 22 8.676 -14.441 -1.502 1.00 0.00 C ATOM 315 CD ARG A 22 9.552 -13.973 -2.653 1.00 0.00 C ATOM 316 NE ARG A 22 8.903 -14.165 -3.948 1.00 0.00 N ATOM 317 CZ ARG A 22 8.868 -15.328 -4.587 1.00 0.00 C ATOM 318 NH1 ARG A 22 9.442 -16.399 -4.055 1.00 0.00 N ATOM 319 NH2 ARG A 22 8.258 -15.423 -5.762 1.00 0.00 N ATOM 0 H ARG A 22 7.739 -16.392 0.085 1.00 0.00 H new ATOM 0 HA ARG A 22 9.164 -14.603 1.935 1.00 0.00 H new ATOM 0 HB2 ARG A 22 9.961 -13.511 -0.067 1.00 0.00 H new ATOM 0 HB3 ARG A 22 10.210 -15.237 -0.241 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.293 -15.438 -1.717 1.00 0.00 H new ATOM 0 HG3 ARG A 22 7.813 -13.781 -1.408 1.00 0.00 H new ATOM 0 HD2 ARG A 22 9.792 -12.918 -2.520 1.00 0.00 H new ATOM 0 HD3 ARG A 22 10.495 -14.519 -2.636 1.00 0.00 H new ATOM 0 HE ARG A 22 8.452 -13.361 -4.385 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.912 -16.330 -3.152 1.00 0.00 H new ATOM 0 HH12 ARG A 22 9.413 -17.291 -4.549 1.00 0.00 H new ATOM 0 HH21 ARG A 22 7.816 -14.602 -6.175 1.00 0.00 H new ATOM 0 HH22 ARG A 22 8.232 -16.317 -6.252 1.00 0.00 H new ATOM 333 N GLU A 23 6.194 -14.182 1.037 1.00 0.00 N ATOM 334 CA GLU A 23 5.026 -13.310 1.070 1.00 0.00 C ATOM 335 C GLU A 23 4.463 -13.207 2.484 1.00 0.00 C ATOM 336 O GLU A 23 4.913 -13.903 3.396 1.00 0.00 O ATOM 337 CB GLU A 23 3.948 -13.830 0.117 1.00 0.00 C ATOM 338 CG GLU A 23 4.173 -13.432 -1.332 1.00 0.00 C ATOM 339 CD GLU A 23 3.025 -13.841 -2.235 1.00 0.00 C ATOM 340 OE1 GLU A 23 1.999 -14.321 -1.708 1.00 0.00 O ATOM 341 OE2 GLU A 23 3.152 -13.683 -3.467 1.00 0.00 O ATOM 0 H GLU A 23 5.977 -15.177 0.983 1.00 0.00 H new ATOM 0 HA GLU A 23 5.337 -12.316 0.749 1.00 0.00 H new ATOM 0 HB2 GLU A 23 3.909 -14.917 0.184 1.00 0.00 H new ATOM 0 HB3 GLU A 23 2.977 -13.456 0.441 1.00 0.00 H new ATOM 0 HG2 GLU A 23 4.310 -12.352 -1.391 1.00 0.00 H new ATOM 0 HG3 GLU A 23 5.094 -13.890 -1.692 1.00 0.00 H new ATOM 348 N LEU A 24 3.477 -12.335 2.660 1.00 0.00 N ATOM 349 CA LEU A 24 2.852 -12.139 3.964 1.00 0.00 C ATOM 350 C LEU A 24 1.343 -11.970 3.824 1.00 0.00 C ATOM 351 O LEU A 24 0.865 -11.273 2.927 1.00 0.00 O ATOM 352 CB LEU A 24 3.451 -10.916 4.660 1.00 0.00 C ATOM 353 CG LEU A 24 2.973 -10.656 6.089 1.00 0.00 C ATOM 354 CD1 LEU A 24 3.715 -11.548 7.072 1.00 0.00 C ATOM 355 CD2 LEU A 24 3.155 -9.190 6.454 1.00 0.00 C ATOM 0 H LEU A 24 3.093 -11.752 1.916 1.00 0.00 H new ATOM 0 HA LEU A 24 3.046 -13.025 4.569 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.535 -11.026 4.675 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.229 -10.035 4.058 1.00 0.00 H new ATOM 0 HG LEU A 24 1.911 -10.895 6.145 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.361 -11.348 8.083 1.00 0.00 H new ATOM 0 HD12 LEU A 24 3.533 -12.594 6.824 1.00 0.00 H new ATOM 0 HD13 LEU A 24 4.784 -11.342 7.015 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.810 -9.023 7.474 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.210 -8.925 6.380 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.576 -8.570 5.769 1.00 0.00 H new ATOM 367 N THR A 25 0.595 -12.610 4.718 1.00 0.00 N ATOM 368 CA THR A 25 -0.860 -12.529 4.695 1.00 0.00 C ATOM 369 C THR A 25 -1.340 -11.134 5.076 1.00 0.00 C ATOM 370 O THR A 25 -0.665 -10.414 5.813 1.00 0.00 O ATOM 371 CB THR A 25 -1.494 -13.557 5.651 1.00 0.00 C ATOM 372 OG1 THR A 25 -0.903 -14.846 5.447 1.00 0.00 O ATOM 373 CG2 THR A 25 -2.997 -13.643 5.433 1.00 0.00 C ATOM 0 H THR A 25 0.973 -13.190 5.467 1.00 0.00 H new ATOM 0 HA THR A 25 -1.173 -12.751 3.675 1.00 0.00 H new ATOM 0 HB THR A 25 -1.309 -13.231 6.674 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.310 -15.493 6.060 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.423 -14.375 6.119 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.448 -12.668 5.617 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.199 -13.948 4.406 1.00 0.00 H new ATOM 381 N VAL A 26 -2.510 -10.757 4.572 1.00 0.00 N ATOM 382 CA VAL A 26 -3.082 -9.447 4.861 1.00 0.00 C ATOM 383 C VAL A 26 -4.597 -9.459 4.694 1.00 0.00 C ATOM 384 O VAL A 26 -5.115 -9.894 3.666 1.00 0.00 O ATOM 385 CB VAL A 26 -2.484 -8.360 3.949 1.00 0.00 C ATOM 386 CG1 VAL A 26 -0.995 -8.197 4.216 1.00 0.00 C ATOM 387 CG2 VAL A 26 -2.739 -8.693 2.487 1.00 0.00 C ATOM 0 H VAL A 26 -3.081 -11.341 3.961 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.836 -9.216 5.898 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.974 -7.412 4.173 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.590 -7.425 3.562 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.841 -7.909 5.256 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.485 -9.141 4.022 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.310 -7.914 1.856 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.277 -9.651 2.246 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.813 -8.753 2.309 1.00 0.00 H new ATOM 397 N VAL A 27 -5.303 -8.977 5.712 1.00 0.00 N ATOM 398 CA VAL A 27 -6.760 -8.931 5.677 1.00 0.00 C ATOM 399 C VAL A 27 -7.258 -7.523 5.369 1.00 0.00 C ATOM 400 O VAL A 27 -6.515 -6.550 5.497 1.00 0.00 O ATOM 401 CB VAL A 27 -7.368 -9.397 7.013 1.00 0.00 C ATOM 402 CG1 VAL A 27 -6.919 -10.813 7.339 1.00 0.00 C ATOM 403 CG2 VAL A 27 -6.992 -8.439 8.133 1.00 0.00 C ATOM 0 H VAL A 27 -4.890 -8.613 6.571 1.00 0.00 H new ATOM 0 HA VAL A 27 -7.079 -9.608 4.885 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.454 -9.399 6.917 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.359 -11.125 8.286 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.244 -11.489 6.548 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.832 -10.841 7.417 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.430 -8.784 9.069 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -5.907 -8.403 8.232 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.369 -7.443 7.901 1.00 0.00 H new ATOM 413 N GLN A 28 -8.519 -7.424 4.962 1.00 0.00 N ATOM 414 CA GLN A 28 -9.116 -6.134 4.634 1.00 0.00 C ATOM 415 C GLN A 28 -9.171 -5.233 5.863 1.00 0.00 C ATOM 416 O GLN A 28 -9.380 -5.702 6.981 1.00 0.00 O ATOM 417 CB GLN A 28 -10.523 -6.329 4.066 1.00 0.00 C ATOM 418 CG GLN A 28 -11.290 -5.030 3.882 1.00 0.00 C ATOM 419 CD GLN A 28 -12.775 -5.254 3.674 1.00 0.00 C ATOM 420 OE1 GLN A 28 -13.181 -6.111 2.889 1.00 0.00 O ATOM 421 NE2 GLN A 28 -13.595 -4.481 4.377 1.00 0.00 N ATOM 0 H GLN A 28 -9.147 -8.220 4.851 1.00 0.00 H new ATOM 0 HA GLN A 28 -8.492 -5.653 3.881 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -10.450 -6.838 3.105 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -11.087 -6.983 4.731 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -11.141 -4.397 4.757 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -10.884 -4.491 3.026 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -13.215 -3.783 5.016 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -14.605 -4.585 4.277 1.00 0.00 H new ATOM 430 N GLY A 29 -8.983 -3.934 5.647 1.00 0.00 N ATOM 431 CA GLY A 29 -9.015 -2.987 6.747 1.00 0.00 C ATOM 432 C GLY A 29 -7.674 -2.860 7.442 1.00 0.00 C ATOM 433 O GLY A 29 -7.313 -1.783 7.915 1.00 0.00 O ATOM 0 H GLY A 29 -8.809 -3.521 4.731 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.321 -2.010 6.372 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -9.767 -3.301 7.471 1.00 0.00 H new ATOM 437 N GLU A 30 -6.934 -3.963 7.504 1.00 0.00 N ATOM 438 CA GLU A 30 -5.627 -3.970 8.149 1.00 0.00 C ATOM 439 C GLU A 30 -4.704 -2.931 7.518 1.00 0.00 C ATOM 440 O GLU A 30 -4.855 -2.577 6.349 1.00 0.00 O ATOM 441 CB GLU A 30 -4.992 -5.359 8.051 1.00 0.00 C ATOM 442 CG GLU A 30 -3.738 -5.516 8.895 1.00 0.00 C ATOM 443 CD GLU A 30 -4.040 -5.598 10.378 1.00 0.00 C ATOM 444 OE1 GLU A 30 -4.915 -6.404 10.761 1.00 0.00 O ATOM 445 OE2 GLU A 30 -3.403 -4.858 11.156 1.00 0.00 O ATOM 0 H GLU A 30 -7.218 -4.862 7.115 1.00 0.00 H new ATOM 0 HA GLU A 30 -5.767 -3.716 9.200 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.723 -6.106 8.359 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.747 -5.564 7.009 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -3.207 -6.416 8.586 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.072 -4.673 8.710 1.00 0.00 H new ATOM 452 N LYS A 31 -3.747 -2.445 8.302 1.00 0.00 N ATOM 453 CA LYS A 31 -2.798 -1.447 7.822 1.00 0.00 C ATOM 454 C LYS A 31 -1.394 -2.035 7.722 1.00 0.00 C ATOM 455 O LYS A 31 -1.024 -2.919 8.496 1.00 0.00 O ATOM 456 CB LYS A 31 -2.789 -0.233 8.754 1.00 0.00 C ATOM 457 CG LYS A 31 -4.111 -0.002 9.465 1.00 0.00 C ATOM 458 CD LYS A 31 -4.338 1.472 9.754 1.00 0.00 C ATOM 459 CE LYS A 31 -5.745 1.728 10.273 1.00 0.00 C ATOM 460 NZ LYS A 31 -6.701 2.010 9.167 1.00 0.00 N ATOM 0 H LYS A 31 -3.608 -2.726 9.273 1.00 0.00 H new ATOM 0 HA LYS A 31 -3.112 -1.132 6.827 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -2.004 -0.363 9.499 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -2.537 0.656 8.176 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -4.927 -0.383 8.851 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -4.126 -0.563 10.399 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.610 1.816 10.488 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -4.173 2.052 8.846 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -6.088 0.860 10.837 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -5.730 2.571 10.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -7.648 2.179 9.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -6.388 2.853 8.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -6.735 1.195 8.522 1.00 0.00 H new ATOM 474 N LEU A 32 -0.617 -1.539 6.766 1.00 0.00 N ATOM 475 CA LEU A 32 0.748 -2.015 6.566 1.00 0.00 C ATOM 476 C LEU A 32 1.630 -0.912 5.991 1.00 0.00 C ATOM 477 O LEU A 32 1.193 -0.133 5.144 1.00 0.00 O ATOM 478 CB LEU A 32 0.755 -3.228 5.634 1.00 0.00 C ATOM 479 CG LEU A 32 -0.167 -4.382 6.028 1.00 0.00 C ATOM 480 CD1 LEU A 32 -0.467 -5.260 4.823 1.00 0.00 C ATOM 481 CD2 LEU A 32 0.456 -5.204 7.146 1.00 0.00 C ATOM 0 H LEU A 32 -0.908 -0.808 6.117 1.00 0.00 H new ATOM 0 HA LEU A 32 1.150 -2.308 7.536 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.479 -2.894 4.634 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.775 -3.608 5.573 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.106 -3.964 6.391 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.125 -6.076 5.122 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.955 -4.665 4.052 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.464 -5.669 4.430 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.214 -6.021 7.414 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.409 -5.612 6.810 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.620 -4.569 8.017 1.00 0.00 H new ATOM 493 N GLU A 33 2.874 -0.853 6.456 1.00 0.00 N ATOM 494 CA GLU A 33 3.818 0.155 5.986 1.00 0.00 C ATOM 495 C GLU A 33 4.519 -0.309 4.712 1.00 0.00 C ATOM 496 O GLU A 33 5.212 -1.326 4.706 1.00 0.00 O ATOM 497 CB GLU A 33 4.855 0.460 7.069 1.00 0.00 C ATOM 498 CG GLU A 33 6.039 1.269 6.568 1.00 0.00 C ATOM 499 CD GLU A 33 6.646 2.144 7.647 1.00 0.00 C ATOM 500 OE1 GLU A 33 7.508 1.646 8.401 1.00 0.00 O ATOM 501 OE2 GLU A 33 6.258 3.328 7.738 1.00 0.00 O ATOM 0 H GLU A 33 3.252 -1.491 7.157 1.00 0.00 H new ATOM 0 HA GLU A 33 3.259 1.064 5.763 1.00 0.00 H new ATOM 0 HB2 GLU A 33 4.371 1.004 7.880 1.00 0.00 H new ATOM 0 HB3 GLU A 33 5.218 -0.479 7.487 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.801 0.591 6.184 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.720 1.895 5.735 1.00 0.00 H new ATOM 508 N VAL A 34 4.332 0.445 3.633 1.00 0.00 N ATOM 509 CA VAL A 34 4.946 0.113 2.353 1.00 0.00 C ATOM 510 C VAL A 34 6.443 0.401 2.371 1.00 0.00 C ATOM 511 O VAL A 34 6.891 1.387 2.958 1.00 0.00 O ATOM 512 CB VAL A 34 4.297 0.899 1.199 1.00 0.00 C ATOM 513 CG1 VAL A 34 5.077 0.695 -0.091 1.00 0.00 C ATOM 514 CG2 VAL A 34 2.844 0.485 1.024 1.00 0.00 C ATOM 0 H VAL A 34 3.760 1.290 3.620 1.00 0.00 H new ATOM 0 HA VAL A 34 4.786 -0.953 2.192 1.00 0.00 H new ATOM 0 HB VAL A 34 4.321 1.960 1.446 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.604 1.258 -0.895 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.100 1.045 0.043 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.087 -0.365 -0.347 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.401 1.050 0.204 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.794 -0.580 0.799 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.295 0.688 1.943 1.00 0.00 H new ATOM 524 N LEU A 35 7.214 -0.466 1.723 1.00 0.00 N ATOM 525 CA LEU A 35 8.663 -0.305 1.663 1.00 0.00 C ATOM 526 C LEU A 35 9.137 -0.172 0.219 1.00 0.00 C ATOM 527 O LEU A 35 9.765 0.821 -0.149 1.00 0.00 O ATOM 528 CB LEU A 35 9.356 -1.494 2.331 1.00 0.00 C ATOM 529 CG LEU A 35 9.120 -1.650 3.834 1.00 0.00 C ATOM 530 CD1 LEU A 35 9.394 -3.081 4.271 1.00 0.00 C ATOM 531 CD2 LEU A 35 9.990 -0.676 4.614 1.00 0.00 C ATOM 0 H LEU A 35 6.860 -1.287 1.232 1.00 0.00 H new ATOM 0 HA LEU A 35 8.925 0.608 2.198 1.00 0.00 H new ATOM 0 HB2 LEU A 35 9.026 -2.407 1.835 1.00 0.00 H new ATOM 0 HB3 LEU A 35 10.429 -1.407 2.159 1.00 0.00 H new ATOM 0 HG LEU A 35 8.075 -1.421 4.045 1.00 0.00 H new ATOM 0 HD11 LEU A 35 9.221 -3.173 5.343 1.00 0.00 H new ATOM 0 HD12 LEU A 35 8.728 -3.759 3.736 1.00 0.00 H new ATOM 0 HD13 LEU A 35 10.429 -3.338 4.047 1.00 0.00 H new ATOM 0 HD21 LEU A 35 9.809 -0.801 5.682 1.00 0.00 H new ATOM 0 HD22 LEU A 35 11.040 -0.873 4.398 1.00 0.00 H new ATOM 0 HD23 LEU A 35 9.745 0.345 4.322 1.00 0.00 H new ATOM 543 N ASP A 36 8.829 -1.176 -0.594 1.00 0.00 N ATOM 544 CA ASP A 36 9.220 -1.170 -1.999 1.00 0.00 C ATOM 545 C ASP A 36 7.997 -1.060 -2.903 1.00 0.00 C ATOM 546 O ASP A 36 7.289 -2.042 -3.129 1.00 0.00 O ATOM 547 CB ASP A 36 10.008 -2.436 -2.337 1.00 0.00 C ATOM 548 CG ASP A 36 10.956 -2.235 -3.503 1.00 0.00 C ATOM 549 OD1 ASP A 36 11.911 -1.443 -3.361 1.00 0.00 O ATOM 550 OD2 ASP A 36 10.742 -2.868 -4.558 1.00 0.00 O ATOM 0 H ASP A 36 8.310 -2.005 -0.304 1.00 0.00 H new ATOM 0 HA ASP A 36 9.855 -0.301 -2.170 1.00 0.00 H new ATOM 0 HB2 ASP A 36 10.576 -2.752 -1.462 1.00 0.00 H new ATOM 0 HB3 ASP A 36 9.312 -3.241 -2.573 1.00 0.00 H new ATOM 555 N HIS A 37 7.752 0.141 -3.418 1.00 0.00 N ATOM 556 CA HIS A 37 6.613 0.379 -4.297 1.00 0.00 C ATOM 557 C HIS A 37 7.066 0.511 -5.749 1.00 0.00 C ATOM 558 O HIS A 37 6.376 1.112 -6.572 1.00 0.00 O ATOM 559 CB HIS A 37 5.865 1.641 -3.868 1.00 0.00 C ATOM 560 CG HIS A 37 6.714 2.875 -3.884 1.00 0.00 C ATOM 561 ND1 HIS A 37 6.913 3.637 -5.016 1.00 0.00 N ATOM 562 CD2 HIS A 37 7.415 3.480 -2.897 1.00 0.00 C ATOM 563 CE1 HIS A 37 7.702 4.656 -4.725 1.00 0.00 C ATOM 564 NE2 HIS A 37 8.020 4.584 -3.446 1.00 0.00 N ATOM 0 H HIS A 37 8.327 0.965 -3.241 1.00 0.00 H new ATOM 0 HA HIS A 37 5.941 -0.476 -4.220 1.00 0.00 H new ATOM 0 HB2 HIS A 37 5.011 1.789 -4.528 1.00 0.00 H new ATOM 0 HB3 HIS A 37 5.469 1.495 -2.863 1.00 0.00 H new ATOM 0 HD2 HIS A 37 7.485 3.155 -1.869 1.00 0.00 H new ATOM 0 HE1 HIS A 37 8.031 5.418 -5.416 1.00 0.00 H new ATOM 0 HE2 HIS A 37 8.618 5.242 -2.946 1.00 0.00 H new ATOM 573 N SER A 38 8.229 -0.055 -6.054 1.00 0.00 N ATOM 574 CA SER A 38 8.776 0.003 -7.405 1.00 0.00 C ATOM 575 C SER A 38 8.259 -1.156 -8.251 1.00 0.00 C ATOM 576 O SER A 38 7.568 -0.952 -9.249 1.00 0.00 O ATOM 577 CB SER A 38 10.305 -0.025 -7.360 1.00 0.00 C ATOM 578 OG SER A 38 10.859 0.333 -8.615 1.00 0.00 O ATOM 0 H SER A 38 8.811 -0.559 -5.385 1.00 0.00 H new ATOM 0 HA SER A 38 8.450 0.937 -7.863 1.00 0.00 H new ATOM 0 HB2 SER A 38 10.662 0.661 -6.592 1.00 0.00 H new ATOM 0 HB3 SER A 38 10.646 -1.022 -7.080 1.00 0.00 H new ATOM 0 HG SER A 38 11.837 0.309 -8.560 1.00 0.00 H new ATOM 584 N LYS A 39 8.598 -2.374 -7.844 1.00 0.00 N ATOM 585 CA LYS A 39 8.169 -3.569 -8.562 1.00 0.00 C ATOM 586 C LYS A 39 6.660 -3.760 -8.446 1.00 0.00 C ATOM 587 O LYS A 39 6.041 -3.316 -7.479 1.00 0.00 O ATOM 588 CB LYS A 39 8.893 -4.803 -8.020 1.00 0.00 C ATOM 589 CG LYS A 39 10.406 -4.719 -8.134 1.00 0.00 C ATOM 590 CD LYS A 39 11.092 -5.605 -7.108 1.00 0.00 C ATOM 591 CE LYS A 39 11.312 -7.011 -7.643 1.00 0.00 C ATOM 592 NZ LYS A 39 10.079 -7.841 -7.545 1.00 0.00 N ATOM 0 H LYS A 39 9.169 -2.560 -7.020 1.00 0.00 H new ATOM 0 HA LYS A 39 8.422 -3.441 -9.614 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.623 -4.942 -6.973 1.00 0.00 H new ATOM 0 HB3 LYS A 39 8.545 -5.684 -8.559 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.713 -5.016 -9.137 1.00 0.00 H new ATOM 0 HG3 LYS A 39 10.725 -3.686 -7.996 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.050 -5.166 -6.830 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.487 -5.650 -6.202 1.00 0.00 H new ATOM 0 HE2 LYS A 39 11.632 -6.958 -8.684 1.00 0.00 H new ATOM 0 HE3 LYS A 39 12.117 -7.490 -7.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 10.337 -8.848 -7.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 9.582 -7.620 -6.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 9.456 -7.634 -8.352 1.00 0.00 H new ATOM 606 N ARG A 40 6.074 -4.424 -9.437 1.00 0.00 N ATOM 607 CA ARG A 40 4.638 -4.674 -9.445 1.00 0.00 C ATOM 608 C ARG A 40 4.127 -4.956 -8.035 1.00 0.00 C ATOM 609 O ARG A 40 3.260 -4.247 -7.525 1.00 0.00 O ATOM 610 CB ARG A 40 4.309 -5.853 -10.363 1.00 0.00 C ATOM 611 CG ARG A 40 2.894 -5.817 -10.917 1.00 0.00 C ATOM 612 CD ARG A 40 2.737 -4.735 -11.974 1.00 0.00 C ATOM 613 NE ARG A 40 1.717 -5.078 -12.961 1.00 0.00 N ATOM 614 CZ ARG A 40 1.646 -4.525 -14.167 1.00 0.00 C ATOM 615 NH1 ARG A 40 2.531 -3.608 -14.532 1.00 0.00 N ATOM 616 NH2 ARG A 40 0.689 -4.890 -15.010 1.00 0.00 N ATOM 0 H ARG A 40 6.572 -4.798 -10.245 1.00 0.00 H new ATOM 0 HA ARG A 40 4.141 -3.780 -9.821 1.00 0.00 H new ATOM 0 HB2 ARG A 40 5.015 -5.864 -11.193 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.451 -6.783 -9.812 1.00 0.00 H new ATOM 0 HG2 ARG A 40 2.646 -6.787 -11.348 1.00 0.00 H new ATOM 0 HG3 ARG A 40 2.189 -5.639 -10.105 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.473 -3.793 -11.492 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.691 -4.579 -12.478 1.00 0.00 H new ATOM 0 HE ARG A 40 1.021 -5.780 -12.711 1.00 0.00 H new ATOM 0 HH11 ARG A 40 3.269 -3.326 -13.886 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.474 -3.185 -15.458 1.00 0.00 H new ATOM 0 HH21 ARG A 40 0.007 -5.596 -14.733 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.635 -4.465 -15.936 1.00 0.00 H new ATOM 630 N TRP A 41 4.670 -5.995 -7.412 1.00 0.00 N ATOM 631 CA TRP A 41 4.269 -6.371 -6.061 1.00 0.00 C ATOM 632 C TRP A 41 4.977 -5.508 -5.022 1.00 0.00 C ATOM 633 O TRP A 41 6.204 -5.517 -4.927 1.00 0.00 O ATOM 634 CB TRP A 41 4.575 -7.848 -5.808 1.00 0.00 C ATOM 635 CG TRP A 41 3.545 -8.775 -6.378 1.00 0.00 C ATOM 636 CD1 TRP A 41 3.089 -8.801 -7.665 1.00 0.00 C ATOM 637 CD2 TRP A 41 2.840 -9.807 -5.680 1.00 0.00 C ATOM 638 NE1 TRP A 41 2.143 -9.788 -7.809 1.00 0.00 N ATOM 639 CE2 TRP A 41 1.974 -10.420 -6.606 1.00 0.00 C ATOM 640 CE3 TRP A 41 2.859 -10.275 -4.363 1.00 0.00 C ATOM 641 CZ2 TRP A 41 1.135 -11.474 -6.255 1.00 0.00 C ATOM 642 CZ3 TRP A 41 2.026 -11.322 -4.016 1.00 0.00 C ATOM 643 CH2 TRP A 41 1.174 -11.912 -4.959 1.00 0.00 C ATOM 0 H TRP A 41 5.389 -6.592 -7.820 1.00 0.00 H new ATOM 0 HA TRP A 41 3.195 -6.209 -5.970 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.547 -8.089 -6.238 1.00 0.00 H new ATOM 0 HB3 TRP A 41 4.651 -8.017 -4.734 1.00 0.00 H new ATOM 0 HD1 TRP A 41 3.423 -8.143 -8.454 1.00 0.00 H new ATOM 0 HE1 TRP A 41 1.648 -10.013 -8.672 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.513 -9.827 -3.630 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 0.477 -11.930 -6.980 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 2.032 -11.691 -3.001 1.00 0.00 H new ATOM 0 HH2 TRP A 41 0.535 -12.729 -4.657 1.00 0.00 H new ATOM 654 N TRP A 42 4.197 -4.763 -4.248 1.00 0.00 N ATOM 655 CA TRP A 42 4.751 -3.893 -3.216 1.00 0.00 C ATOM 656 C TRP A 42 5.078 -4.686 -1.955 1.00 0.00 C ATOM 657 O TRP A 42 4.338 -5.591 -1.568 1.00 0.00 O ATOM 658 CB TRP A 42 3.767 -2.769 -2.886 1.00 0.00 C ATOM 659 CG TRP A 42 3.525 -1.837 -4.033 1.00 0.00 C ATOM 660 CD1 TRP A 42 3.726 -2.098 -5.359 1.00 0.00 C ATOM 661 CD2 TRP A 42 3.037 -0.493 -3.957 1.00 0.00 C ATOM 662 NE1 TRP A 42 3.393 -0.997 -6.111 1.00 0.00 N ATOM 663 CE2 TRP A 42 2.966 0.000 -5.275 1.00 0.00 C ATOM 664 CE3 TRP A 42 2.651 0.342 -2.905 1.00 0.00 C ATOM 665 CZ2 TRP A 42 2.527 1.289 -5.565 1.00 0.00 C ATOM 666 CZ3 TRP A 42 2.216 1.621 -3.194 1.00 0.00 C ATOM 667 CH2 TRP A 42 2.156 2.085 -4.515 1.00 0.00 C ATOM 0 H TRP A 42 3.179 -4.743 -4.315 1.00 0.00 H new ATOM 0 HA TRP A 42 5.674 -3.457 -3.599 1.00 0.00 H new ATOM 0 HB2 TRP A 42 2.818 -3.206 -2.576 1.00 0.00 H new ATOM 0 HB3 TRP A 42 4.148 -2.199 -2.038 1.00 0.00 H new ATOM 0 HD1 TRP A 42 4.093 -3.032 -5.758 1.00 0.00 H new ATOM 0 HE1 TRP A 42 3.454 -0.933 -7.127 1.00 0.00 H new ATOM 0 HE3 TRP A 42 2.692 -0.007 -1.884 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 2.481 1.648 -6.582 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.917 2.275 -2.388 1.00 0.00 H new ATOM 0 HH2 TRP A 42 1.810 3.090 -4.708 1.00 0.00 H new ATOM 678 N LEU A 43 6.191 -4.340 -1.317 1.00 0.00 N ATOM 679 CA LEU A 43 6.616 -5.019 -0.098 1.00 0.00 C ATOM 680 C LEU A 43 6.205 -4.226 1.139 1.00 0.00 C ATOM 681 O LEU A 43 6.612 -3.078 1.317 1.00 0.00 O ATOM 682 CB LEU A 43 8.132 -5.222 -0.106 1.00 0.00 C ATOM 683 CG LEU A 43 8.762 -5.636 1.224 1.00 0.00 C ATOM 684 CD1 LEU A 43 8.434 -7.087 1.542 1.00 0.00 C ATOM 685 CD2 LEU A 43 10.268 -5.422 1.191 1.00 0.00 C ATOM 0 H LEU A 43 6.815 -3.594 -1.624 1.00 0.00 H new ATOM 0 HA LEU A 43 6.125 -5.992 -0.064 1.00 0.00 H new ATOM 0 HB2 LEU A 43 8.373 -5.981 -0.851 1.00 0.00 H new ATOM 0 HB3 LEU A 43 8.601 -4.294 -0.434 1.00 0.00 H new ATOM 0 HG LEU A 43 8.344 -5.010 2.012 1.00 0.00 H new ATOM 0 HD11 LEU A 43 8.891 -7.364 2.492 1.00 0.00 H new ATOM 0 HD12 LEU A 43 7.353 -7.209 1.610 1.00 0.00 H new ATOM 0 HD13 LEU A 43 8.823 -7.729 0.752 1.00 0.00 H new ATOM 0 HD21 LEU A 43 10.699 -5.722 2.146 1.00 0.00 H new ATOM 0 HD22 LEU A 43 10.703 -6.022 0.392 1.00 0.00 H new ATOM 0 HD23 LEU A 43 10.482 -4.368 1.011 1.00 0.00 H new ATOM 697 N VAL A 44 5.397 -4.848 1.993 1.00 0.00 N ATOM 698 CA VAL A 44 4.934 -4.202 3.215 1.00 0.00 C ATOM 699 C VAL A 44 5.363 -4.988 4.449 1.00 0.00 C ATOM 700 O VAL A 44 5.731 -6.159 4.356 1.00 0.00 O ATOM 701 CB VAL A 44 3.401 -4.051 3.224 1.00 0.00 C ATOM 702 CG1 VAL A 44 2.927 -3.343 1.964 1.00 0.00 C ATOM 703 CG2 VAL A 44 2.733 -5.411 3.364 1.00 0.00 C ATOM 0 H VAL A 44 5.050 -5.798 1.861 1.00 0.00 H new ATOM 0 HA VAL A 44 5.390 -3.212 3.242 1.00 0.00 H new ATOM 0 HB VAL A 44 3.118 -3.442 4.083 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.842 -3.245 1.988 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.379 -2.353 1.911 1.00 0.00 H new ATOM 0 HG13 VAL A 44 3.220 -3.923 1.089 1.00 0.00 H new ATOM 0 HG21 VAL A 44 1.650 -5.286 3.369 1.00 0.00 H new ATOM 0 HG22 VAL A 44 3.021 -6.046 2.526 1.00 0.00 H new ATOM 0 HG23 VAL A 44 3.048 -5.877 4.298 1.00 0.00 H new ATOM 713 N LYS A 45 5.314 -4.336 5.605 1.00 0.00 N ATOM 714 CA LYS A 45 5.696 -4.973 6.860 1.00 0.00 C ATOM 715 C LYS A 45 4.565 -4.887 7.880 1.00 0.00 C ATOM 716 O LYS A 45 3.748 -3.969 7.838 1.00 0.00 O ATOM 717 CB LYS A 45 6.958 -4.317 7.425 1.00 0.00 C ATOM 718 CG LYS A 45 7.785 -5.243 8.301 1.00 0.00 C ATOM 719 CD LYS A 45 9.249 -4.838 8.314 1.00 0.00 C ATOM 720 CE LYS A 45 9.534 -3.816 9.404 1.00 0.00 C ATOM 721 NZ LYS A 45 10.992 -3.550 9.547 1.00 0.00 N ATOM 0 H LYS A 45 5.013 -3.366 5.699 1.00 0.00 H new ATOM 0 HA LYS A 45 5.900 -6.024 6.658 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.575 -3.965 6.599 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.673 -3.440 8.006 1.00 0.00 H new ATOM 0 HG2 LYS A 45 7.394 -5.229 9.318 1.00 0.00 H new ATOM 0 HG3 LYS A 45 7.693 -6.267 7.938 1.00 0.00 H new ATOM 0 HD2 LYS A 45 9.870 -5.720 8.469 1.00 0.00 H new ATOM 0 HD3 LYS A 45 9.522 -4.423 7.344 1.00 0.00 H new ATOM 0 HE2 LYS A 45 9.016 -2.885 9.174 1.00 0.00 H new ATOM 0 HE3 LYS A 45 9.136 -4.176 10.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 11.145 -2.849 10.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 11.484 -4.433 9.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 11.367 -3.182 8.650 1.00 0.00 H new ATOM 735 N ASN A 46 4.526 -5.850 8.796 1.00 0.00 N ATOM 736 CA ASN A 46 3.496 -5.882 9.828 1.00 0.00 C ATOM 737 C ASN A 46 4.075 -5.504 11.187 1.00 0.00 C ATOM 738 O ASN A 46 5.248 -5.145 11.295 1.00 0.00 O ATOM 739 CB ASN A 46 2.861 -7.272 9.900 1.00 0.00 C ATOM 740 CG ASN A 46 3.894 -8.381 9.884 1.00 0.00 C ATOM 741 OD1 ASN A 46 5.057 -8.166 10.226 1.00 0.00 O ATOM 742 ND2 ASN A 46 3.473 -9.576 9.486 1.00 0.00 N ATOM 0 H ASN A 46 5.196 -6.618 8.844 1.00 0.00 H new ATOM 0 HA ASN A 46 2.730 -5.153 9.565 1.00 0.00 H new ATOM 0 HB2 ASN A 46 2.264 -7.349 10.808 1.00 0.00 H new ATOM 0 HB3 ASN A 46 2.180 -7.401 9.059 1.00 0.00 H new ATOM 0 HD21 ASN A 46 4.123 -10.361 9.455 1.00 0.00 H new ATOM 0 HD22 ASN A 46 2.500 -9.708 9.211 1.00 0.00 H new ATOM 749 N GLU A 47 3.245 -5.587 12.222 1.00 0.00 N ATOM 750 CA GLU A 47 3.676 -5.253 13.575 1.00 0.00 C ATOM 751 C GLU A 47 4.657 -6.295 14.106 1.00 0.00 C ATOM 752 O GLU A 47 5.568 -5.973 14.868 1.00 0.00 O ATOM 753 CB GLU A 47 2.468 -5.151 14.508 1.00 0.00 C ATOM 754 CG GLU A 47 1.789 -3.793 14.479 1.00 0.00 C ATOM 755 CD GLU A 47 0.372 -3.837 15.017 1.00 0.00 C ATOM 756 OE1 GLU A 47 -0.550 -4.155 14.237 1.00 0.00 O ATOM 757 OE2 GLU A 47 0.185 -3.553 16.219 1.00 0.00 O ATOM 0 H GLU A 47 2.271 -5.882 12.150 1.00 0.00 H new ATOM 0 HA GLU A 47 4.181 -4.288 13.540 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.742 -5.916 14.234 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.788 -5.366 15.528 1.00 0.00 H new ATOM 0 HG2 GLU A 47 2.375 -3.086 15.066 1.00 0.00 H new ATOM 0 HG3 GLU A 47 1.773 -3.421 13.455 1.00 0.00 H new ATOM 764 N ALA A 48 4.462 -7.545 13.698 1.00 0.00 N ATOM 765 CA ALA A 48 5.329 -8.633 14.131 1.00 0.00 C ATOM 766 C ALA A 48 6.756 -8.429 13.635 1.00 0.00 C ATOM 767 O ALA A 48 7.711 -8.899 14.252 1.00 0.00 O ATOM 768 CB ALA A 48 4.784 -9.968 13.643 1.00 0.00 C ATOM 0 H ALA A 48 3.711 -7.829 13.068 1.00 0.00 H new ATOM 0 HA ALA A 48 5.349 -8.637 15.221 1.00 0.00 H new ATOM 0 HB1 ALA A 48 5.441 -10.772 13.974 1.00 0.00 H new ATOM 0 HB2 ALA A 48 3.786 -10.125 14.051 1.00 0.00 H new ATOM 0 HB3 ALA A 48 4.734 -9.965 12.554 1.00 0.00 H new ATOM 774 N GLY A 49 6.894 -7.725 12.516 1.00 0.00 N ATOM 775 CA GLY A 49 8.209 -7.472 11.955 1.00 0.00 C ATOM 776 C GLY A 49 8.438 -8.217 10.655 1.00 0.00 C ATOM 777 O GLY A 49 9.440 -7.997 9.974 1.00 0.00 O ATOM 0 H GLY A 49 6.119 -7.325 11.987 1.00 0.00 H new ATOM 0 HA2 GLY A 49 8.327 -6.402 11.783 1.00 0.00 H new ATOM 0 HA3 GLY A 49 8.971 -7.765 12.677 1.00 0.00 H new ATOM 781 N ARG A 50 7.508 -9.102 10.310 1.00 0.00 N ATOM 782 CA ARG A 50 7.615 -9.883 9.084 1.00 0.00 C ATOM 783 C ARG A 50 7.112 -9.086 7.885 1.00 0.00 C ATOM 784 O ARG A 50 6.006 -8.546 7.905 1.00 0.00 O ATOM 785 CB ARG A 50 6.822 -11.185 9.213 1.00 0.00 C ATOM 786 CG ARG A 50 7.612 -12.320 9.845 1.00 0.00 C ATOM 787 CD ARG A 50 6.773 -13.582 9.967 1.00 0.00 C ATOM 788 NE ARG A 50 7.588 -14.753 10.281 1.00 0.00 N ATOM 789 CZ ARG A 50 7.082 -15.919 10.664 1.00 0.00 C ATOM 790 NH1 ARG A 50 5.770 -16.070 10.780 1.00 0.00 N ATOM 791 NH2 ARG A 50 7.889 -16.938 10.933 1.00 0.00 N ATOM 0 H ARG A 50 6.673 -9.296 10.862 1.00 0.00 H new ATOM 0 HA ARG A 50 8.667 -10.120 8.925 1.00 0.00 H new ATOM 0 HB2 ARG A 50 5.929 -10.999 9.810 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.485 -11.495 8.224 1.00 0.00 H new ATOM 0 HG2 ARG A 50 8.497 -12.527 9.244 1.00 0.00 H new ATOM 0 HG3 ARG A 50 7.961 -12.017 10.832 1.00 0.00 H new ATOM 0 HD2 ARG A 50 6.022 -13.444 10.745 1.00 0.00 H new ATOM 0 HD3 ARG A 50 6.237 -13.753 9.033 1.00 0.00 H new ATOM 0 HE ARG A 50 8.602 -14.670 10.202 1.00 0.00 H new ATOM 0 HH11 ARG A 50 5.147 -15.289 10.575 1.00 0.00 H new ATOM 0 HH12 ARG A 50 5.384 -16.967 11.074 1.00 0.00 H new ATOM 0 HH21 ARG A 50 8.899 -16.826 10.846 1.00 0.00 H new ATOM 0 HH22 ARG A 50 7.499 -17.833 11.227 1.00 0.00 H new ATOM 805 N SER A 51 7.933 -9.015 6.841 1.00 0.00 N ATOM 806 CA SER A 51 7.573 -8.279 5.635 1.00 0.00 C ATOM 807 C SER A 51 7.436 -9.223 4.444 1.00 0.00 C ATOM 808 O SER A 51 8.302 -10.062 4.199 1.00 0.00 O ATOM 809 CB SER A 51 8.624 -7.209 5.332 1.00 0.00 C ATOM 810 OG SER A 51 9.933 -7.698 5.566 1.00 0.00 O ATOM 0 H SER A 51 8.851 -9.458 6.807 1.00 0.00 H new ATOM 0 HA SER A 51 6.611 -7.796 5.807 1.00 0.00 H new ATOM 0 HB2 SER A 51 8.532 -6.889 4.294 1.00 0.00 H new ATOM 0 HB3 SER A 51 8.444 -6.332 5.953 1.00 0.00 H new ATOM 0 HG SER A 51 10.586 -6.996 5.363 1.00 0.00 H new ATOM 816 N GLY A 52 6.339 -9.079 3.706 1.00 0.00 N ATOM 817 CA GLY A 52 6.106 -9.925 2.550 1.00 0.00 C ATOM 818 C GLY A 52 5.634 -9.139 1.343 1.00 0.00 C ATOM 819 O GLY A 52 5.171 -8.006 1.473 1.00 0.00 O ATOM 0 H GLY A 52 5.608 -8.392 3.888 1.00 0.00 H new ATOM 0 HA2 GLY A 52 7.026 -10.453 2.299 1.00 0.00 H new ATOM 0 HA3 GLY A 52 5.362 -10.681 2.801 1.00 0.00 H new ATOM 823 N TYR A 53 5.752 -9.741 0.165 1.00 0.00 N ATOM 824 CA TYR A 53 5.338 -9.088 -1.072 1.00 0.00 C ATOM 825 C TYR A 53 3.832 -9.222 -1.280 1.00 0.00 C ATOM 826 O TYR A 53 3.266 -10.304 -1.121 1.00 0.00 O ATOM 827 CB TYR A 53 6.084 -9.688 -2.265 1.00 0.00 C ATOM 828 CG TYR A 53 7.573 -9.424 -2.242 1.00 0.00 C ATOM 829 CD1 TYR A 53 8.092 -8.217 -2.694 1.00 0.00 C ATOM 830 CD2 TYR A 53 8.461 -10.382 -1.768 1.00 0.00 C ATOM 831 CE1 TYR A 53 9.451 -7.973 -2.676 1.00 0.00 C ATOM 832 CE2 TYR A 53 9.821 -10.146 -1.745 1.00 0.00 C ATOM 833 CZ TYR A 53 10.312 -8.939 -2.200 1.00 0.00 C ATOM 834 OH TYR A 53 11.667 -8.700 -2.179 1.00 0.00 O ATOM 0 H TYR A 53 6.131 -10.680 0.040 1.00 0.00 H new ATOM 0 HA TYR A 53 5.584 -8.029 -0.994 1.00 0.00 H new ATOM 0 HB2 TYR A 53 5.914 -10.765 -2.285 1.00 0.00 H new ATOM 0 HB3 TYR A 53 5.666 -9.282 -3.186 1.00 0.00 H new ATOM 0 HD1 TYR A 53 7.421 -7.457 -3.066 1.00 0.00 H new ATOM 0 HD2 TYR A 53 8.081 -11.328 -1.411 1.00 0.00 H new ATOM 0 HE1 TYR A 53 9.838 -7.030 -3.033 1.00 0.00 H new ATOM 0 HE2 TYR A 53 10.497 -10.902 -1.373 1.00 0.00 H new ATOM 0 HH TYR A 53 12.131 -9.482 -1.813 1.00 0.00 H new ATOM 844 N ILE A 54 3.190 -8.115 -1.638 1.00 0.00 N ATOM 845 CA ILE A 54 1.751 -8.108 -1.870 1.00 0.00 C ATOM 846 C ILE A 54 1.395 -7.261 -3.087 1.00 0.00 C ATOM 847 O ILE A 54 2.073 -6.288 -3.416 1.00 0.00 O ATOM 848 CB ILE A 54 0.986 -7.575 -0.645 1.00 0.00 C ATOM 849 CG1 ILE A 54 1.352 -6.112 -0.384 1.00 0.00 C ATOM 850 CG2 ILE A 54 1.285 -8.428 0.579 1.00 0.00 C ATOM 851 CD1 ILE A 54 0.325 -5.370 0.441 1.00 0.00 C ATOM 0 H ILE A 54 3.644 -7.212 -1.774 1.00 0.00 H new ATOM 0 HA ILE A 54 1.455 -9.141 -2.051 1.00 0.00 H new ATOM 0 HB ILE A 54 -0.083 -7.631 -0.850 1.00 0.00 H new ATOM 0 HG12 ILE A 54 2.314 -6.072 0.127 1.00 0.00 H new ATOM 0 HG13 ILE A 54 1.477 -5.601 -1.339 1.00 0.00 H new ATOM 0 HG21 ILE A 54 0.737 -8.038 1.437 1.00 0.00 H new ATOM 0 HG22 ILE A 54 0.979 -9.457 0.389 1.00 0.00 H new ATOM 0 HG23 ILE A 54 2.354 -8.401 0.789 1.00 0.00 H new ATOM 0 HD11 ILE A 54 0.650 -4.340 0.586 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -0.633 -5.378 -0.078 1.00 0.00 H new ATOM 0 HD13 ILE A 54 0.217 -5.856 1.410 1.00 0.00 H new ATOM 863 N PRO A 55 0.304 -7.637 -3.771 1.00 0.00 N ATOM 864 CA PRO A 55 -0.169 -6.923 -4.961 1.00 0.00 C ATOM 865 C PRO A 55 -0.734 -5.547 -4.625 1.00 0.00 C ATOM 866 O PRO A 55 -1.710 -5.430 -3.884 1.00 0.00 O ATOM 867 CB PRO A 55 -1.271 -7.835 -5.506 1.00 0.00 C ATOM 868 CG PRO A 55 -1.752 -8.599 -4.321 1.00 0.00 C ATOM 869 CD PRO A 55 -0.552 -8.787 -3.435 1.00 0.00 C ATOM 0 HA PRO A 55 0.637 -6.734 -5.670 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -2.077 -7.256 -5.957 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -0.887 -8.502 -6.278 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -2.540 -8.056 -3.800 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -2.171 -9.560 -4.620 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -0.827 -8.788 -2.380 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -0.050 -9.734 -3.634 1.00 0.00 H new ATOM 877 N SER A 56 -0.114 -4.508 -5.175 1.00 0.00 N ATOM 878 CA SER A 56 -0.553 -3.139 -4.931 1.00 0.00 C ATOM 879 C SER A 56 -2.049 -2.993 -5.196 1.00 0.00 C ATOM 880 O SER A 56 -2.677 -2.032 -4.756 1.00 0.00 O ATOM 881 CB SER A 56 0.230 -2.165 -5.813 1.00 0.00 C ATOM 882 OG SER A 56 0.215 -2.579 -7.168 1.00 0.00 O ATOM 0 H SER A 56 0.694 -4.588 -5.793 1.00 0.00 H new ATOM 0 HA SER A 56 -0.362 -2.903 -3.884 1.00 0.00 H new ATOM 0 HB2 SER A 56 -0.201 -1.167 -5.730 1.00 0.00 H new ATOM 0 HB3 SER A 56 1.260 -2.098 -5.461 1.00 0.00 H new ATOM 0 HG SER A 56 0.721 -1.939 -7.711 1.00 0.00 H new ATOM 888 N ASN A 57 -2.611 -3.955 -5.920 1.00 0.00 N ATOM 889 CA ASN A 57 -4.033 -3.935 -6.245 1.00 0.00 C ATOM 890 C ASN A 57 -4.881 -3.934 -4.977 1.00 0.00 C ATOM 891 O ASN A 57 -5.979 -3.376 -4.953 1.00 0.00 O ATOM 892 CB ASN A 57 -4.396 -5.140 -7.115 1.00 0.00 C ATOM 893 CG ASN A 57 -3.846 -5.024 -8.523 1.00 0.00 C ATOM 894 OD1 ASN A 57 -4.525 -4.541 -9.429 1.00 0.00 O ATOM 895 ND2 ASN A 57 -2.609 -5.468 -8.714 1.00 0.00 N ATOM 0 H ASN A 57 -2.104 -4.758 -6.293 1.00 0.00 H new ATOM 0 HA ASN A 57 -4.241 -3.020 -6.800 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -4.011 -6.048 -6.651 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -5.481 -5.239 -7.159 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -2.186 -5.416 -9.641 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -2.082 -5.861 -7.934 1.00 0.00 H new ATOM 902 N ILE A 58 -4.365 -4.562 -3.926 1.00 0.00 N ATOM 903 CA ILE A 58 -5.074 -4.632 -2.655 1.00 0.00 C ATOM 904 C ILE A 58 -4.590 -3.551 -1.695 1.00 0.00 C ATOM 905 O ILE A 58 -4.722 -3.682 -0.477 1.00 0.00 O ATOM 906 CB ILE A 58 -4.900 -6.010 -1.989 1.00 0.00 C ATOM 907 CG1 ILE A 58 -3.449 -6.206 -1.544 1.00 0.00 C ATOM 908 CG2 ILE A 58 -5.322 -7.117 -2.943 1.00 0.00 C ATOM 909 CD1 ILE A 58 -3.291 -7.211 -0.425 1.00 0.00 C ATOM 0 H ILE A 58 -3.458 -5.030 -3.930 1.00 0.00 H new ATOM 0 HA ILE A 58 -6.130 -4.474 -2.874 1.00 0.00 H new ATOM 0 HB ILE A 58 -5.540 -6.054 -1.107 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -2.856 -6.530 -2.399 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -3.044 -5.247 -1.220 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -5.193 -8.084 -2.458 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -6.369 -6.984 -3.214 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -4.706 -7.077 -3.842 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -2.237 -7.299 -0.161 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -3.857 -6.878 0.445 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -3.665 -8.181 -0.752 1.00 0.00 H new ATOM 921 N LEU A 59 -4.031 -2.482 -2.251 1.00 0.00 N ATOM 922 CA LEU A 59 -3.529 -1.375 -1.444 1.00 0.00 C ATOM 923 C LEU A 59 -4.124 -0.049 -1.908 1.00 0.00 C ATOM 924 O LEU A 59 -3.938 0.358 -3.054 1.00 0.00 O ATOM 925 CB LEU A 59 -2.002 -1.315 -1.519 1.00 0.00 C ATOM 926 CG LEU A 59 -1.249 -2.382 -0.724 1.00 0.00 C ATOM 927 CD1 LEU A 59 0.250 -2.128 -0.776 1.00 0.00 C ATOM 928 CD2 LEU A 59 -1.736 -2.416 0.717 1.00 0.00 C ATOM 0 H LEU A 59 -3.914 -2.358 -3.257 1.00 0.00 H new ATOM 0 HA LEU A 59 -3.830 -1.546 -0.410 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -1.706 -1.394 -2.565 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -1.679 -0.334 -1.169 1.00 0.00 H new ATOM 0 HG LEU A 59 -1.448 -3.353 -1.177 1.00 0.00 H new ATOM 0 HD11 LEU A 59 0.769 -2.897 -0.205 1.00 0.00 H new ATOM 0 HD12 LEU A 59 0.588 -2.155 -1.812 1.00 0.00 H new ATOM 0 HD13 LEU A 59 0.468 -1.149 -0.349 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -1.189 -3.181 1.268 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -1.567 -1.444 1.181 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -2.801 -2.647 0.736 1.00 0.00 H new ATOM 940 N GLU A 60 -4.838 0.620 -1.008 1.00 0.00 N ATOM 941 CA GLU A 60 -5.459 1.900 -1.325 1.00 0.00 C ATOM 942 C GLU A 60 -4.768 3.039 -0.581 1.00 0.00 C ATOM 943 O GLU A 60 -4.065 2.832 0.408 1.00 0.00 O ATOM 944 CB GLU A 60 -6.947 1.873 -0.969 1.00 0.00 C ATOM 945 CG GLU A 60 -7.836 1.393 -2.105 1.00 0.00 C ATOM 946 CD GLU A 60 -7.256 0.196 -2.833 1.00 0.00 C ATOM 947 OE1 GLU A 60 -6.749 -0.722 -2.154 1.00 0.00 O ATOM 948 OE2 GLU A 60 -7.309 0.176 -4.080 1.00 0.00 O ATOM 0 H GLU A 60 -5.000 0.297 -0.054 1.00 0.00 H new ATOM 0 HA GLU A 60 -5.352 2.071 -2.396 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -7.094 1.225 -0.105 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -7.259 2.874 -0.673 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -8.817 1.132 -1.708 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -7.985 2.208 -2.814 1.00 0.00 H new ATOM 955 N PRO A 61 -4.972 4.273 -1.067 1.00 0.00 N ATOM 956 CA PRO A 61 -4.377 5.470 -0.465 1.00 0.00 C ATOM 957 C PRO A 61 -4.987 5.798 0.894 1.00 0.00 C ATOM 958 O PRO A 61 -5.953 6.558 0.985 1.00 0.00 O ATOM 959 CB PRO A 61 -4.698 6.573 -1.476 1.00 0.00 C ATOM 960 CG PRO A 61 -5.915 6.092 -2.188 1.00 0.00 C ATOM 961 CD PRO A 61 -5.798 4.594 -2.243 1.00 0.00 C ATOM 0 HA PRO A 61 -3.311 5.345 -0.276 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -4.881 7.525 -0.978 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -3.870 6.729 -2.168 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -6.820 6.394 -1.661 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -5.974 6.516 -3.190 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -6.775 4.113 -2.192 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -5.327 4.261 -3.168 1.00 0.00 H new