USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 242 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 20 CYS SG : rot 102:sc= 1.81 USER MOD Set 1.2: A 29 TYR OH : rot -39:sc= 1.78 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot -130:sc= 0.87! USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0.418 X(o=0.42,f=0) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS : no HD1:sc= -0.642 K(o=-0.64,f=0.12) USER MOD Single : A 25 SER OG : rot 180:sc= -1.52 USER MOD Single : A 28 SER OG : rot 180:sc= 0.126 USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.0472 USER MOD Single : A 32 ASN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot -31:sc= 0.0881 USER MOD Single : A 44 HIS : no HD1:sc= -2.48! C(o=-2.5!,f=-6.8!) USER MOD ----------------------------------------------------------------- ATOM 94 N SER A 8 -4.405 11.877 -1.212 1.00 0.00 N ATOM 95 CA SER A 8 -3.216 12.023 -2.027 1.00 0.00 C ATOM 96 C SER A 8 -2.184 12.864 -1.288 1.00 0.00 C ATOM 97 O SER A 8 -1.514 13.700 -1.890 1.00 0.00 O ATOM 98 CB SER A 8 -3.589 12.671 -3.357 1.00 0.00 C ATOM 99 OG SER A 8 -4.045 11.680 -4.251 1.00 0.00 O ATOM 0 HA SER A 8 -2.783 11.042 -2.224 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.364 13.422 -3.203 1.00 0.00 H new ATOM 0 HB3 SER A 8 -2.725 13.186 -3.778 1.00 0.00 H new ATOM 0 HG SER A 8 -4.286 12.096 -5.105 1.00 0.00 H new ATOM 105 N SER A 9 -2.057 12.638 0.021 1.00 0.00 N ATOM 106 CA SER A 9 -1.108 13.372 0.834 1.00 0.00 C ATOM 107 C SER A 9 -0.057 12.420 1.388 1.00 0.00 C ATOM 108 O SER A 9 0.825 12.832 2.138 1.00 0.00 O ATOM 109 CB SER A 9 -1.848 14.078 1.966 1.00 0.00 C ATOM 110 OG SER A 9 -2.754 15.013 1.423 1.00 0.00 O ATOM 0 H SER A 9 -2.605 11.948 0.535 1.00 0.00 H new ATOM 0 HA SER A 9 -0.604 14.122 0.224 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.382 13.349 2.576 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.137 14.582 2.621 1.00 0.00 H new ATOM 0 HG SER A 9 -3.231 15.466 2.149 1.00 0.00 H new ATOM 116 N TYR A 10 -0.153 11.142 1.014 1.00 0.00 N ATOM 117 CA TYR A 10 0.787 10.140 1.475 1.00 0.00 C ATOM 118 C TYR A 10 2.114 10.303 0.747 1.00 0.00 C ATOM 119 O TYR A 10 3.151 9.860 1.234 1.00 0.00 O ATOM 120 CB TYR A 10 0.206 8.750 1.234 1.00 0.00 C ATOM 121 CG TYR A 10 -0.390 8.123 2.471 1.00 0.00 C ATOM 122 CD1 TYR A 10 0.424 7.396 3.348 1.00 0.00 C ATOM 123 CD2 TYR A 10 -1.756 8.268 2.742 1.00 0.00 C ATOM 124 CE1 TYR A 10 -0.129 6.813 4.496 1.00 0.00 C ATOM 125 CE2 TYR A 10 -2.308 7.686 3.889 1.00 0.00 C ATOM 126 CZ TYR A 10 -1.495 6.959 4.766 1.00 0.00 C ATOM 127 OH TYR A 10 -2.033 6.391 5.883 1.00 0.00 O ATOM 0 H TYR A 10 -0.877 10.784 0.391 1.00 0.00 H new ATOM 0 HA TYR A 10 0.964 10.266 2.543 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.562 8.815 0.463 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.991 8.099 0.848 1.00 0.00 H new ATOM 0 HD1 TYR A 10 1.478 7.285 3.140 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.384 8.829 2.066 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.498 6.251 5.172 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -3.362 7.798 4.097 1.00 0.00 H new ATOM 0 HH TYR A 10 -2.827 5.872 5.636 1.00 0.00 H new ATOM 137 N ASP A 11 2.078 10.943 -0.424 1.00 0.00 N ATOM 138 CA ASP A 11 3.274 11.161 -1.213 1.00 0.00 C ATOM 139 C ASP A 11 3.694 9.860 -1.882 1.00 0.00 C ATOM 140 O ASP A 11 4.796 9.367 -1.651 1.00 0.00 O ATOM 141 CB ASP A 11 4.387 11.690 -0.312 1.00 0.00 C ATOM 142 CG ASP A 11 5.448 12.415 -1.128 1.00 0.00 C ATOM 143 OD1 ASP A 11 5.848 11.851 -2.168 1.00 0.00 O ATOM 144 OD2 ASP A 11 5.839 13.521 -0.694 1.00 0.00 O ATOM 0 H ASP A 11 1.226 11.318 -0.841 1.00 0.00 H new ATOM 0 HA ASP A 11 3.073 11.898 -1.991 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.967 12.368 0.431 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.843 10.863 0.233 1.00 0.00 H new ATOM 149 N GLY A 12 2.812 9.303 -2.714 1.00 0.00 N ATOM 150 CA GLY A 12 3.098 8.063 -3.409 1.00 0.00 C ATOM 151 C GLY A 12 3.877 7.119 -2.503 1.00 0.00 C ATOM 152 O GLY A 12 4.933 6.618 -2.882 1.00 0.00 O ATOM 0 H GLY A 12 1.894 9.698 -2.918 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.167 7.591 -3.724 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.672 8.268 -4.312 1.00 0.00 H new ATOM 156 N TYR A 13 3.350 6.877 -1.301 1.00 0.00 N ATOM 157 CA TYR A 13 3.997 5.998 -0.347 1.00 0.00 C ATOM 158 C TYR A 13 4.230 4.633 -0.980 1.00 0.00 C ATOM 159 O TYR A 13 5.372 4.227 -1.179 1.00 0.00 O ATOM 160 CB TYR A 13 3.126 5.874 0.900 1.00 0.00 C ATOM 161 CG TYR A 13 3.807 5.159 2.042 1.00 0.00 C ATOM 162 CD1 TYR A 13 4.984 5.680 2.592 1.00 0.00 C ATOM 163 CD2 TYR A 13 3.262 3.974 2.550 1.00 0.00 C ATOM 164 CE1 TYR A 13 5.616 5.017 3.651 1.00 0.00 C ATOM 165 CE2 TYR A 13 3.894 3.310 3.608 1.00 0.00 C ATOM 166 CZ TYR A 13 5.071 3.832 4.159 1.00 0.00 C ATOM 167 OH TYR A 13 5.687 3.184 5.190 1.00 0.00 O ATOM 0 H TYR A 13 2.474 7.283 -0.972 1.00 0.00 H new ATOM 0 HA TYR A 13 4.963 6.413 -0.060 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.833 6.871 1.229 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.211 5.341 0.643 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.405 6.594 2.199 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.354 3.572 2.126 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.524 5.420 4.076 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.474 2.395 3.999 1.00 0.00 H new ATOM 0 HH TYR A 13 5.178 2.379 5.422 1.00 0.00 H new ATOM 177 N CYS A 14 3.142 3.927 -1.296 1.00 0.00 N ATOM 178 CA CYS A 14 3.227 2.614 -1.904 1.00 0.00 C ATOM 179 C CYS A 14 3.856 2.732 -3.285 1.00 0.00 C ATOM 180 O CYS A 14 3.445 3.570 -4.084 1.00 0.00 O ATOM 181 CB CYS A 14 1.831 2.004 -1.994 1.00 0.00 C ATOM 182 SG CYS A 14 0.765 2.810 -0.773 1.00 0.00 S ATOM 0 H CYS A 14 2.189 4.253 -1.136 1.00 0.00 H new ATOM 0 HA CYS A 14 3.852 1.962 -1.294 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.425 2.137 -2.997 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.875 0.931 -1.807 1.00 0.00 H new ATOM 187 N LEU A 15 4.855 1.891 -3.564 1.00 0.00 N ATOM 188 CA LEU A 15 5.532 1.907 -4.845 1.00 0.00 C ATOM 189 C LEU A 15 5.384 0.553 -5.525 1.00 0.00 C ATOM 190 O LEU A 15 4.939 -0.410 -4.905 1.00 0.00 O ATOM 191 CB LEU A 15 7.005 2.248 -4.637 1.00 0.00 C ATOM 192 CG LEU A 15 7.153 3.126 -3.397 1.00 0.00 C ATOM 193 CD1 LEU A 15 8.608 3.114 -2.936 1.00 0.00 C ATOM 194 CD2 LEU A 15 6.737 4.555 -3.733 1.00 0.00 C ATOM 0 H LEU A 15 5.208 1.191 -2.911 1.00 0.00 H new ATOM 0 HA LEU A 15 5.083 2.665 -5.487 1.00 0.00 H new ATOM 0 HB2 LEU A 15 7.588 1.334 -4.521 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.396 2.767 -5.512 1.00 0.00 H new ATOM 0 HG LEU A 15 6.517 2.740 -2.600 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.714 3.741 -2.051 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.905 2.093 -2.696 1.00 0.00 H new ATOM 0 HD13 LEU A 15 9.245 3.499 -3.732 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.842 5.182 -2.848 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.373 4.941 -4.529 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.698 4.564 -4.062 1.00 0.00 H new ATOM 206 N ASN A 16 5.758 0.482 -6.805 1.00 0.00 N ATOM 207 CA ASN A 16 5.666 -0.751 -7.559 1.00 0.00 C ATOM 208 C ASN A 16 4.312 -1.404 -7.322 1.00 0.00 C ATOM 209 O ASN A 16 4.172 -2.253 -6.444 1.00 0.00 O ATOM 210 CB ASN A 16 6.797 -1.686 -7.143 1.00 0.00 C ATOM 211 CG ASN A 16 8.145 -1.145 -7.600 1.00 0.00 C ATOM 212 OD1 ASN A 16 8.401 -1.045 -8.798 1.00 0.00 O ATOM 213 ND2 ASN A 16 9.005 -0.795 -6.642 1.00 0.00 N ATOM 0 H ASN A 16 6.127 1.272 -7.334 1.00 0.00 H new ATOM 0 HA ASN A 16 5.761 -0.537 -8.624 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.797 -1.804 -6.059 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.633 -2.675 -7.572 1.00 0.00 H new ATOM 0 HD21 ASN A 16 9.923 -0.425 -6.891 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.745 -0.897 -5.661 1.00 0.00 H new ATOM 220 N GLY A 17 3.310 -1.005 -8.110 1.00 0.00 N ATOM 221 CA GLY A 17 1.975 -1.554 -7.981 1.00 0.00 C ATOM 222 C GLY A 17 1.484 -1.414 -6.546 1.00 0.00 C ATOM 223 O GLY A 17 1.198 -2.409 -5.883 1.00 0.00 O ATOM 0 H GLY A 17 3.407 -0.302 -8.843 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.295 -1.037 -8.658 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.976 -2.605 -8.272 1.00 0.00 H new ATOM 227 N GLY A 18 1.388 -0.172 -6.068 1.00 0.00 N ATOM 228 CA GLY A 18 0.933 0.090 -4.717 1.00 0.00 C ATOM 229 C GLY A 18 -0.513 0.563 -4.729 1.00 0.00 C ATOM 230 O GLY A 18 -0.780 1.753 -4.883 1.00 0.00 O ATOM 0 H GLY A 18 1.622 0.664 -6.604 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.022 -0.814 -4.114 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.566 0.846 -4.253 1.00 0.00 H new ATOM 234 N VAL A 19 -1.449 -0.375 -4.566 1.00 0.00 N ATOM 235 CA VAL A 19 -2.862 -0.053 -4.560 1.00 0.00 C ATOM 236 C VAL A 19 -3.316 0.244 -3.138 1.00 0.00 C ATOM 237 O VAL A 19 -3.179 -0.598 -2.253 1.00 0.00 O ATOM 238 CB VAL A 19 -3.652 -1.219 -5.147 1.00 0.00 C ATOM 239 CG1 VAL A 19 -5.100 -1.144 -4.672 1.00 0.00 C ATOM 240 CG2 VAL A 19 -3.612 -1.145 -6.670 1.00 0.00 C ATOM 0 H VAL A 19 -1.244 -1.366 -4.436 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.040 0.832 -5.170 1.00 0.00 H new ATOM 0 HB VAL A 19 -3.210 -2.159 -4.817 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -5.664 -1.977 -5.091 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -5.129 -1.197 -3.584 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.543 -0.204 -5.001 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.176 -1.978 -7.090 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.053 -0.205 -7.000 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.578 -1.200 -7.010 1.00 0.00 H new ATOM 250 N CYS A 20 -3.856 1.445 -2.920 1.00 0.00 N ATOM 251 CA CYS A 20 -4.329 1.851 -1.612 1.00 0.00 C ATOM 252 C CYS A 20 -5.319 0.821 -1.086 1.00 0.00 C ATOM 253 O CYS A 20 -6.131 0.296 -1.845 1.00 0.00 O ATOM 254 CB CYS A 20 -4.979 3.228 -1.710 1.00 0.00 C ATOM 255 SG CYS A 20 -5.609 3.691 -0.078 1.00 0.00 S ATOM 0 H CYS A 20 -3.973 2.153 -3.645 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.491 1.912 -0.918 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.254 3.964 -2.058 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.791 3.212 -2.437 1.00 0.00 H new ATOM 0 HG CYS A 20 -4.795 4.540 0.476 1.00 0.00 H new ATOM 260 N MET A 21 -5.252 0.533 0.216 1.00 0.00 N ATOM 261 CA MET A 21 -6.142 -0.432 0.830 1.00 0.00 C ATOM 262 C MET A 21 -6.294 -0.127 2.313 1.00 0.00 C ATOM 263 O MET A 21 -5.494 -0.578 3.129 1.00 0.00 O ATOM 264 CB MET A 21 -5.586 -1.838 0.622 1.00 0.00 C ATOM 265 CG MET A 21 -6.602 -2.865 1.116 1.00 0.00 C ATOM 266 SD MET A 21 -8.055 -3.032 0.051 1.00 0.00 S ATOM 267 CE MET A 21 -9.037 -4.155 1.075 1.00 0.00 C ATOM 0 H MET A 21 -4.586 0.960 0.860 1.00 0.00 H new ATOM 0 HA MET A 21 -7.126 -0.370 0.366 1.00 0.00 H new ATOM 0 HB2 MET A 21 -5.370 -2.003 -0.434 1.00 0.00 H new ATOM 0 HB3 MET A 21 -4.646 -1.952 1.161 1.00 0.00 H new ATOM 0 HG2 MET A 21 -6.112 -3.835 1.200 1.00 0.00 H new ATOM 0 HG3 MET A 21 -6.928 -2.586 2.118 1.00 0.00 H new ATOM 0 HE1 MET A 21 -9.980 -4.374 0.574 1.00 0.00 H new ATOM 0 HE2 MET A 21 -8.485 -5.082 1.230 1.00 0.00 H new ATOM 0 HE3 MET A 21 -9.238 -3.687 2.039 1.00 0.00 H new ATOM 277 N HIS A 22 -7.327 0.644 2.661 1.00 0.00 N ATOM 278 CA HIS A 22 -7.577 1.006 4.042 1.00 0.00 C ATOM 279 C HIS A 22 -8.368 -0.095 4.733 1.00 0.00 C ATOM 280 O HIS A 22 -9.479 -0.419 4.320 1.00 0.00 O ATOM 281 CB HIS A 22 -8.336 2.329 4.090 1.00 0.00 C ATOM 282 CG HIS A 22 -9.032 2.550 5.405 1.00 0.00 C ATOM 283 ND1 HIS A 22 -10.374 2.801 5.581 1.00 0.00 N ATOM 284 CD2 HIS A 22 -8.444 2.540 6.641 1.00 0.00 C ATOM 285 CE1 HIS A 22 -10.585 2.938 6.902 1.00 0.00 C ATOM 286 NE2 HIS A 22 -9.440 2.787 7.590 1.00 0.00 N ATOM 0 H HIS A 22 -8.001 1.026 1.997 1.00 0.00 H new ATOM 0 HA HIS A 22 -6.629 1.125 4.566 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -7.641 3.149 3.909 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.071 2.351 3.286 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.397 2.371 6.846 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -11.546 3.142 7.350 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -9.322 2.842 8.602 1.00 0.00 H new ATOM 294 N ILE A 23 -7.791 -0.672 5.790 1.00 0.00 N ATOM 295 CA ILE A 23 -8.441 -1.732 6.535 1.00 0.00 C ATOM 296 C ILE A 23 -9.281 -1.133 7.654 1.00 0.00 C ATOM 297 O ILE A 23 -8.746 -0.513 8.571 1.00 0.00 O ATOM 298 CB ILE A 23 -7.385 -2.679 7.097 1.00 0.00 C ATOM 299 CG1 ILE A 23 -6.528 -3.220 5.957 1.00 0.00 C ATOM 300 CG2 ILE A 23 -8.072 -3.839 7.812 1.00 0.00 C ATOM 301 CD1 ILE A 23 -5.809 -4.485 6.418 1.00 0.00 C ATOM 0 H ILE A 23 -6.870 -0.415 6.144 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.100 -2.296 5.875 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.752 -2.140 7.802 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -7.152 -3.439 5.091 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -5.802 -2.469 5.645 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.318 -4.516 8.214 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.684 -3.453 8.627 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.705 -4.378 7.107 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -5.196 -4.872 5.604 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -5.173 -4.251 7.272 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -6.544 -5.236 6.708 1.00 0.00 H new ATOM 313 N GLU A 24 -10.601 -1.319 7.578 1.00 0.00 N ATOM 314 CA GLU A 24 -11.503 -0.797 8.585 1.00 0.00 C ATOM 315 C GLU A 24 -11.330 -1.567 9.887 1.00 0.00 C ATOM 316 O GLU A 24 -11.479 -1.005 10.970 1.00 0.00 O ATOM 317 CB GLU A 24 -12.940 -0.902 8.082 1.00 0.00 C ATOM 318 CG GLU A 24 -13.457 0.489 7.725 1.00 0.00 C ATOM 319 CD GLU A 24 -13.231 1.463 8.872 1.00 0.00 C ATOM 320 OE1 GLU A 24 -13.026 0.971 10.003 1.00 0.00 O ATOM 321 OE2 GLU A 24 -13.268 2.682 8.597 1.00 0.00 O ATOM 0 H GLU A 24 -11.061 -1.830 6.824 1.00 0.00 H new ATOM 0 HA GLU A 24 -11.272 0.251 8.775 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -12.984 -1.553 7.209 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -13.573 -1.351 8.847 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -12.951 0.851 6.830 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -14.520 0.437 7.491 1.00 0.00 H new ATOM 328 N SER A 25 -11.014 -2.859 9.778 1.00 0.00 N ATOM 329 CA SER A 25 -10.821 -3.699 10.943 1.00 0.00 C ATOM 330 C SER A 25 -9.605 -3.224 11.726 1.00 0.00 C ATOM 331 O SER A 25 -9.739 -2.500 12.710 1.00 0.00 O ATOM 332 CB SER A 25 -10.648 -5.149 10.502 1.00 0.00 C ATOM 333 OG SER A 25 -9.555 -5.242 9.615 1.00 0.00 O ATOM 0 H SER A 25 -10.888 -3.340 8.887 1.00 0.00 H new ATOM 0 HA SER A 25 -11.694 -3.633 11.592 1.00 0.00 H new ATOM 0 HB2 SER A 25 -10.481 -5.787 11.370 1.00 0.00 H new ATOM 0 HB3 SER A 25 -11.557 -5.503 10.015 1.00 0.00 H new ATOM 0 HG SER A 25 -9.442 -6.173 9.332 1.00 0.00 H new ATOM 339 N LEU A 26 -8.413 -3.635 11.285 1.00 0.00 N ATOM 340 CA LEU A 26 -7.180 -3.251 11.942 1.00 0.00 C ATOM 341 C LEU A 26 -7.198 -1.758 12.243 1.00 0.00 C ATOM 342 O LEU A 26 -6.576 -1.308 13.203 1.00 0.00 O ATOM 343 CB LEU A 26 -5.995 -3.608 11.049 1.00 0.00 C ATOM 344 CG LEU A 26 -5.387 -4.927 11.515 1.00 0.00 C ATOM 345 CD1 LEU A 26 -4.862 -4.771 12.939 1.00 0.00 C ATOM 346 CD2 LEU A 26 -6.453 -6.019 11.482 1.00 0.00 C ATOM 0 H LEU A 26 -8.285 -4.236 10.471 1.00 0.00 H new ATOM 0 HA LEU A 26 -7.083 -3.790 12.884 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.320 -3.691 10.012 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.246 -2.817 11.086 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.565 -5.202 10.853 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.428 -5.714 13.272 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.100 -3.992 12.963 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.683 -4.496 13.601 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -6.019 -6.962 11.815 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -7.275 -5.745 12.143 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -6.827 -6.131 10.464 1.00 0.00 H new ATOM 358 N ASP A 27 -7.913 -0.991 11.417 1.00 0.00 N ATOM 359 CA ASP A 27 -8.008 0.444 11.597 1.00 0.00 C ATOM 360 C ASP A 27 -6.650 1.084 11.349 1.00 0.00 C ATOM 361 O ASP A 27 -6.214 1.936 12.121 1.00 0.00 O ATOM 362 CB ASP A 27 -8.500 0.747 13.010 1.00 0.00 C ATOM 363 CG ASP A 27 -9.626 1.770 12.985 1.00 0.00 C ATOM 364 OD1 ASP A 27 -10.755 1.363 12.637 1.00 0.00 O ATOM 365 OD2 ASP A 27 -9.337 2.941 13.315 1.00 0.00 O ATOM 0 H ASP A 27 -8.434 -1.349 10.616 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.719 0.859 10.883 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -8.848 -0.171 13.483 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -7.674 1.124 13.614 1.00 0.00 H new ATOM 370 N SER A 28 -5.981 0.672 10.270 1.00 0.00 N ATOM 371 CA SER A 28 -4.679 1.208 9.928 1.00 0.00 C ATOM 372 C SER A 28 -4.594 1.442 8.427 1.00 0.00 C ATOM 373 O SER A 28 -5.594 1.333 7.721 1.00 0.00 O ATOM 374 CB SER A 28 -3.594 0.238 10.387 1.00 0.00 C ATOM 375 OG SER A 28 -2.334 0.865 10.297 1.00 0.00 O ATOM 0 H SER A 28 -6.328 -0.034 9.621 1.00 0.00 H new ATOM 0 HA SER A 28 -4.531 2.163 10.432 1.00 0.00 H new ATOM 0 HB2 SER A 28 -3.783 -0.077 11.413 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.610 -0.661 9.770 1.00 0.00 H new ATOM 0 HG SER A 28 -1.637 0.243 10.593 1.00 0.00 H new ATOM 381 N TYR A 29 -3.394 1.763 7.939 1.00 0.00 N ATOM 382 CA TYR A 29 -3.186 2.011 6.526 1.00 0.00 C ATOM 383 C TYR A 29 -2.142 1.046 5.982 1.00 0.00 C ATOM 384 O TYR A 29 -1.152 0.755 6.649 1.00 0.00 O ATOM 385 CB TYR A 29 -2.743 3.457 6.325 1.00 0.00 C ATOM 386 CG TYR A 29 -3.317 4.096 5.083 1.00 0.00 C ATOM 387 CD1 TYR A 29 -4.698 4.305 4.978 1.00 0.00 C ATOM 388 CD2 TYR A 29 -2.470 4.478 4.036 1.00 0.00 C ATOM 389 CE1 TYR A 29 -5.230 4.898 3.827 1.00 0.00 C ATOM 390 CE2 TYR A 29 -3.003 5.071 2.885 1.00 0.00 C ATOM 391 CZ TYR A 29 -4.383 5.280 2.780 1.00 0.00 C ATOM 392 OH TYR A 29 -4.902 5.858 1.659 1.00 0.00 O ATOM 0 H TYR A 29 -2.554 1.856 8.510 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.117 1.851 5.983 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -3.038 4.043 7.195 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -1.655 3.491 6.272 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -5.352 4.009 5.785 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.405 4.315 4.116 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -6.295 5.061 3.747 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.349 5.367 2.078 1.00 0.00 H new ATOM 0 HH TYR A 29 -5.748 5.421 1.427 1.00 0.00 H new ATOM 402 N THR A 30 -2.365 0.549 4.763 1.00 0.00 N ATOM 403 CA THR A 30 -1.443 -0.377 4.138 1.00 0.00 C ATOM 404 C THR A 30 -1.685 -0.416 2.636 1.00 0.00 C ATOM 405 O THR A 30 -2.765 -0.063 2.169 1.00 0.00 O ATOM 406 CB THR A 30 -1.623 -1.763 4.750 1.00 0.00 C ATOM 407 OG1 THR A 30 -0.782 -2.682 4.089 1.00 0.00 O ATOM 408 CG2 THR A 30 -3.076 -2.203 4.596 1.00 0.00 C ATOM 0 H THR A 30 -3.181 0.779 4.195 1.00 0.00 H new ATOM 0 HA THR A 30 -0.419 -0.047 4.311 1.00 0.00 H new ATOM 0 HB THR A 30 -1.364 -1.729 5.808 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.896 -3.572 4.483 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.205 -3.193 5.033 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.727 -1.493 5.107 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.336 -2.237 3.538 1.00 0.00 H new ATOM 416 N CYS A 31 -0.672 -0.847 1.880 1.00 0.00 N ATOM 417 CA CYS A 31 -0.772 -0.934 0.437 1.00 0.00 C ATOM 418 C CYS A 31 -0.714 -2.393 0.009 1.00 0.00 C ATOM 419 O CYS A 31 -0.076 -3.209 0.670 1.00 0.00 O ATOM 420 CB CYS A 31 0.361 -0.135 -0.200 1.00 0.00 C ATOM 421 SG CYS A 31 0.539 1.431 0.689 1.00 0.00 S ATOM 0 H CYS A 31 0.230 -1.141 2.255 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.722 -0.515 0.105 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.292 -0.701 -0.159 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.147 0.050 -1.253 1.00 0.00 H new ATOM 426 N ASN A 32 -1.380 -2.721 -1.101 1.00 0.00 N ATOM 427 CA ASN A 32 -1.397 -4.078 -1.607 1.00 0.00 C ATOM 428 C ASN A 32 -0.228 -4.292 -2.558 1.00 0.00 C ATOM 429 O ASN A 32 -0.365 -4.111 -3.766 1.00 0.00 O ATOM 430 CB ASN A 32 -2.724 -4.339 -2.315 1.00 0.00 C ATOM 431 CG ASN A 32 -3.128 -5.801 -2.190 1.00 0.00 C ATOM 432 OD1 ASN A 32 -2.293 -6.692 -2.330 1.00 0.00 O ATOM 433 ND2 ASN A 32 -4.413 -6.046 -1.924 1.00 0.00 N ATOM 0 H ASN A 32 -1.913 -2.056 -1.662 1.00 0.00 H new ATOM 0 HA ASN A 32 -1.297 -4.779 -0.778 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.500 -3.705 -1.886 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -2.638 -4.070 -3.368 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -4.740 -7.008 -1.828 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -5.068 -5.272 -1.816 1.00 0.00 H new ATOM 440 N CYS A 33 0.925 -4.680 -2.008 1.00 0.00 N ATOM 441 CA CYS A 33 2.113 -4.919 -2.802 1.00 0.00 C ATOM 442 C CYS A 33 2.100 -6.350 -3.322 1.00 0.00 C ATOM 443 O CYS A 33 1.471 -7.221 -2.724 1.00 0.00 O ATOM 444 CB CYS A 33 3.354 -4.663 -1.951 1.00 0.00 C ATOM 445 SG CYS A 33 3.605 -2.876 -1.814 1.00 0.00 S ATOM 0 H CYS A 33 1.052 -4.834 -1.008 1.00 0.00 H new ATOM 0 HA CYS A 33 2.130 -4.241 -3.655 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.232 -5.104 -0.962 1.00 0.00 H new ATOM 0 HB3 CYS A 33 4.227 -5.134 -2.404 1.00 0.00 H new ATOM 450 N VAL A 34 2.795 -6.591 -4.436 1.00 0.00 N ATOM 451 CA VAL A 34 2.857 -7.913 -5.027 1.00 0.00 C ATOM 452 C VAL A 34 3.964 -8.721 -4.364 1.00 0.00 C ATOM 453 O VAL A 34 4.745 -8.183 -3.582 1.00 0.00 O ATOM 454 CB VAL A 34 3.104 -7.787 -6.527 1.00 0.00 C ATOM 455 CG1 VAL A 34 2.448 -8.960 -7.251 1.00 0.00 C ATOM 456 CG2 VAL A 34 2.505 -6.478 -7.033 1.00 0.00 C ATOM 0 H VAL A 34 3.322 -5.879 -4.942 1.00 0.00 H new ATOM 0 HA VAL A 34 1.911 -8.432 -4.870 1.00 0.00 H new ATOM 0 HB VAL A 34 4.177 -7.794 -6.720 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.624 -8.870 -8.323 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.875 -9.895 -6.890 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.375 -8.953 -7.058 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.681 -6.388 -8.105 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.432 -6.470 -6.840 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.973 -5.640 -6.516 1.00 0.00 H new ATOM 466 N ILE A 35 4.029 -10.017 -4.678 1.00 0.00 N ATOM 467 CA ILE A 35 5.037 -10.893 -4.116 1.00 0.00 C ATOM 468 C ILE A 35 6.397 -10.563 -4.715 1.00 0.00 C ATOM 469 O ILE A 35 6.558 -10.565 -5.934 1.00 0.00 O ATOM 470 CB ILE A 35 4.661 -12.345 -4.393 1.00 0.00 C ATOM 471 CG1 ILE A 35 3.351 -12.676 -3.683 1.00 0.00 C ATOM 472 CG2 ILE A 35 5.765 -13.264 -3.877 1.00 0.00 C ATOM 473 CD1 ILE A 35 3.385 -12.115 -2.264 1.00 0.00 C ATOM 0 H ILE A 35 3.387 -10.477 -5.324 1.00 0.00 H new ATOM 0 HA ILE A 35 5.092 -10.747 -3.037 1.00 0.00 H new ATOM 0 HB ILE A 35 4.539 -12.490 -5.466 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.510 -12.253 -4.233 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.203 -13.756 -3.655 1.00 0.00 H new ATOM 0 HG21 ILE A 35 5.497 -14.302 -4.075 1.00 0.00 H new ATOM 0 HG22 ILE A 35 6.701 -13.028 -4.384 1.00 0.00 H new ATOM 0 HG23 ILE A 35 5.887 -13.119 -2.804 1.00 0.00 H new ATOM 0 HD11 ILE A 35 2.450 -12.351 -1.757 1.00 0.00 H new ATOM 0 HD12 ILE A 35 4.217 -12.559 -1.717 1.00 0.00 H new ATOM 0 HD13 ILE A 35 3.513 -11.033 -2.303 1.00 0.00 H new ATOM 485 N GLY A 36 7.378 -10.280 -3.855 1.00 0.00 N ATOM 486 CA GLY A 36 8.715 -9.950 -4.308 1.00 0.00 C ATOM 487 C GLY A 36 9.059 -8.515 -3.936 1.00 0.00 C ATOM 488 O GLY A 36 10.224 -8.187 -3.722 1.00 0.00 O ATOM 0 H GLY A 36 7.263 -10.275 -2.842 1.00 0.00 H new ATOM 0 HA2 GLY A 36 9.437 -10.632 -3.860 1.00 0.00 H new ATOM 0 HA3 GLY A 36 8.783 -10.079 -5.388 1.00 0.00 H new ATOM 492 N TYR A 37 8.039 -7.658 -3.860 1.00 0.00 N ATOM 493 CA TYR A 37 8.238 -6.264 -3.518 1.00 0.00 C ATOM 494 C TYR A 37 7.820 -6.023 -2.074 1.00 0.00 C ATOM 495 O TYR A 37 6.692 -6.328 -1.692 1.00 0.00 O ATOM 496 CB TYR A 37 7.427 -5.387 -4.469 1.00 0.00 C ATOM 497 CG TYR A 37 7.825 -5.543 -5.917 1.00 0.00 C ATOM 498 CD1 TYR A 37 8.999 -4.944 -6.389 1.00 0.00 C ATOM 499 CD2 TYR A 37 7.018 -6.286 -6.788 1.00 0.00 C ATOM 500 CE1 TYR A 37 9.367 -5.088 -7.733 1.00 0.00 C ATOM 501 CE2 TYR A 37 7.386 -6.429 -8.131 1.00 0.00 C ATOM 502 CZ TYR A 37 8.560 -5.830 -8.604 1.00 0.00 C ATOM 503 OH TYR A 37 8.918 -5.970 -9.912 1.00 0.00 O ATOM 0 H TYR A 37 7.067 -7.914 -4.033 1.00 0.00 H new ATOM 0 HA TYR A 37 9.293 -6.008 -3.618 1.00 0.00 H new ATOM 0 HB2 TYR A 37 6.370 -5.630 -4.363 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.545 -4.343 -4.178 1.00 0.00 H new ATOM 0 HD1 TYR A 37 9.621 -4.371 -5.717 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.112 -6.748 -6.424 1.00 0.00 H new ATOM 0 HE1 TYR A 37 10.273 -4.627 -8.097 1.00 0.00 H new ATOM 0 HE2 TYR A 37 6.764 -7.002 -8.803 1.00 0.00 H new ATOM 0 HH TYR A 37 8.250 -6.515 -10.378 1.00 0.00 H new ATOM 513 N SER A 38 8.734 -5.472 -1.271 1.00 0.00 N ATOM 514 CA SER A 38 8.456 -5.193 0.123 1.00 0.00 C ATOM 515 C SER A 38 9.621 -4.432 0.739 1.00 0.00 C ATOM 516 O SER A 38 9.487 -3.842 1.809 1.00 0.00 O ATOM 517 CB SER A 38 8.212 -6.503 0.865 1.00 0.00 C ATOM 518 OG SER A 38 7.720 -6.227 2.157 1.00 0.00 O ATOM 0 H SER A 38 9.673 -5.213 -1.572 1.00 0.00 H new ATOM 0 HA SER A 38 7.562 -4.575 0.203 1.00 0.00 H new ATOM 0 HB2 SER A 38 7.498 -7.117 0.316 1.00 0.00 H new ATOM 0 HB3 SER A 38 9.138 -7.074 0.931 1.00 0.00 H new ATOM 0 HG SER A 38 8.084 -5.373 2.470 1.00 0.00 H new ATOM 524 N GLY A 39 10.770 -4.446 0.060 1.00 0.00 N ATOM 525 CA GLY A 39 11.950 -3.757 0.544 1.00 0.00 C ATOM 526 C GLY A 39 11.661 -2.273 0.717 1.00 0.00 C ATOM 527 O GLY A 39 11.517 -1.546 -0.264 1.00 0.00 O ATOM 0 H GLY A 39 10.900 -4.931 -0.828 1.00 0.00 H new ATOM 0 HA2 GLY A 39 12.266 -4.186 1.495 1.00 0.00 H new ATOM 0 HA3 GLY A 39 12.773 -3.895 -0.157 1.00 0.00 H new ATOM 531 N ASP A 40 11.575 -1.824 1.971 1.00 0.00 N ATOM 532 CA ASP A 40 11.303 -0.431 2.267 1.00 0.00 C ATOM 533 C ASP A 40 10.209 0.087 1.345 1.00 0.00 C ATOM 534 O ASP A 40 10.498 0.663 0.298 1.00 0.00 O ATOM 535 CB ASP A 40 12.583 0.383 2.099 1.00 0.00 C ATOM 536 CG ASP A 40 12.342 1.848 2.433 1.00 0.00 C ATOM 537 OD1 ASP A 40 11.867 2.102 3.561 1.00 0.00 O ATOM 538 OD2 ASP A 40 12.639 2.687 1.555 1.00 0.00 O ATOM 0 H ASP A 40 11.692 -2.414 2.795 1.00 0.00 H new ATOM 0 HA ASP A 40 10.959 -0.334 3.297 1.00 0.00 H new ATOM 0 HB2 ASP A 40 13.362 -0.019 2.747 1.00 0.00 H new ATOM 0 HB3 ASP A 40 12.944 0.294 1.074 1.00 0.00 H new ATOM 543 N ARG A 41 8.949 -0.119 1.736 1.00 0.00 N ATOM 544 CA ARG A 41 7.820 0.326 0.944 1.00 0.00 C ATOM 545 C ARG A 41 7.861 -0.333 -0.428 1.00 0.00 C ATOM 546 O ARG A 41 7.823 0.351 -1.448 1.00 0.00 O ATOM 547 CB ARG A 41 7.859 1.846 0.814 1.00 0.00 C ATOM 548 CG ARG A 41 7.454 2.480 2.142 1.00 0.00 C ATOM 549 CD ARG A 41 8.070 3.872 2.250 1.00 0.00 C ATOM 550 NE ARG A 41 7.696 4.702 1.105 1.00 0.00 N ATOM 551 CZ ARG A 41 8.277 5.881 0.842 1.00 0.00 C ATOM 552 NH1 ARG A 41 9.246 6.344 1.644 1.00 0.00 N ATOM 553 NH2 ARG A 41 7.890 6.596 -0.222 1.00 0.00 N ATOM 0 H ARG A 41 8.693 -0.594 2.602 1.00 0.00 H new ATOM 0 HA ARG A 41 6.890 0.040 1.436 1.00 0.00 H new ATOM 0 HB2 ARG A 41 8.860 2.172 0.533 1.00 0.00 H new ATOM 0 HB3 ARG A 41 7.184 2.172 0.022 1.00 0.00 H new ATOM 0 HG2 ARG A 41 6.368 2.545 2.210 1.00 0.00 H new ATOM 0 HG3 ARG A 41 7.789 1.857 2.972 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.740 4.349 3.173 1.00 0.00 H new ATOM 0 HD3 ARG A 41 9.156 3.790 2.305 1.00 0.00 H new ATOM 0 HE ARG A 41 6.962 4.369 0.480 1.00 0.00 H new ATOM 0 HH11 ARG A 41 9.541 5.799 2.454 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.688 7.241 1.444 1.00 0.00 H new ATOM 0 HH21 ARG A 41 7.153 6.244 -0.833 1.00 0.00 H new ATOM 0 HH22 ARG A 41 8.332 7.493 -0.422 1.00 0.00 H new ATOM 567 N CYS A 42 7.938 -1.666 -0.449 1.00 0.00 N ATOM 568 CA CYS A 42 7.982 -2.413 -1.690 1.00 0.00 C ATOM 569 C CYS A 42 8.912 -1.716 -2.672 1.00 0.00 C ATOM 570 O CYS A 42 8.790 -1.900 -3.881 1.00 0.00 O ATOM 571 CB CYS A 42 6.573 -2.528 -2.264 1.00 0.00 C ATOM 572 SG CYS A 42 5.400 -2.701 -0.897 1.00 0.00 S ATOM 0 H CYS A 42 7.971 -2.245 0.390 1.00 0.00 H new ATOM 0 HA CYS A 42 8.365 -3.417 -1.505 1.00 0.00 H new ATOM 0 HB2 CYS A 42 6.334 -1.645 -2.857 1.00 0.00 H new ATOM 0 HB3 CYS A 42 6.506 -3.388 -2.930 1.00 0.00 H new ATOM 577 N GLU A 43 9.844 -0.914 -2.152 1.00 0.00 N ATOM 578 CA GLU A 43 10.786 -0.198 -2.989 1.00 0.00 C ATOM 579 C GLU A 43 11.771 -1.175 -3.616 1.00 0.00 C ATOM 580 O GLU A 43 11.727 -1.423 -4.819 1.00 0.00 O ATOM 581 CB GLU A 43 11.519 0.845 -2.150 1.00 0.00 C ATOM 582 CG GLU A 43 12.593 1.519 -3.000 1.00 0.00 C ATOM 583 CD GLU A 43 13.697 2.093 -2.125 1.00 0.00 C ATOM 584 OE1 GLU A 43 13.443 3.152 -1.511 1.00 0.00 O ATOM 585 OE2 GLU A 43 14.775 1.462 -2.085 1.00 0.00 O ATOM 0 H GLU A 43 9.960 -0.749 -1.152 1.00 0.00 H new ATOM 0 HA GLU A 43 10.251 0.309 -3.791 1.00 0.00 H new ATOM 0 HB2 GLU A 43 10.814 1.589 -1.778 1.00 0.00 H new ATOM 0 HB3 GLU A 43 11.973 0.373 -1.279 1.00 0.00 H new ATOM 0 HG2 GLU A 43 13.016 0.797 -3.699 1.00 0.00 H new ATOM 0 HG3 GLU A 43 12.145 2.314 -3.596 1.00 0.00 H new ATOM 592 N HIS A 44 12.664 -1.731 -2.794 1.00 0.00 N ATOM 593 CA HIS A 44 13.654 -2.676 -3.272 1.00 0.00 C ATOM 594 C HIS A 44 12.970 -3.951 -3.744 1.00 0.00 C ATOM 595 O HIS A 44 12.315 -4.635 -2.961 1.00 0.00 O ATOM 596 CB HIS A 44 14.648 -2.978 -2.154 1.00 0.00 C ATOM 597 CG HIS A 44 15.635 -4.049 -2.529 1.00 0.00 C ATOM 598 ND1 HIS A 44 15.349 -5.220 -3.194 1.00 0.00 N ATOM 599 CD2 HIS A 44 16.979 -4.034 -2.271 1.00 0.00 C ATOM 600 CE1 HIS A 44 16.504 -5.895 -3.331 1.00 0.00 C ATOM 601 NE2 HIS A 44 17.526 -5.214 -2.785 1.00 0.00 N ATOM 0 H HIS A 44 12.715 -1.537 -1.794 1.00 0.00 H new ATOM 0 HA HIS A 44 14.194 -2.246 -4.116 1.00 0.00 H new ATOM 0 HB2 HIS A 44 15.187 -2.066 -1.897 1.00 0.00 H new ATOM 0 HB3 HIS A 44 14.103 -3.288 -1.263 1.00 0.00 H new ATOM 0 HD2 HIS A 44 17.520 -3.251 -1.761 1.00 0.00 H new ATOM 0 HE1 HIS A 44 16.598 -6.856 -3.815 1.00 0.00 H new ATOM 0 HE2 HIS A 44 18.504 -5.500 -2.752 1.00 0.00 H new ATOM 609 N ALA A 45 13.125 -4.270 -5.031 1.00 0.00 N ATOM 610 CA ALA A 45 12.523 -5.458 -5.602 1.00 0.00 C ATOM 611 C ALA A 45 13.295 -6.692 -5.156 1.00 0.00 C ATOM 612 O ALA A 45 14.504 -6.777 -5.358 1.00 0.00 O ATOM 613 CB ALA A 45 12.518 -5.344 -7.124 1.00 0.00 C ATOM 0 H ALA A 45 13.666 -3.714 -5.693 1.00 0.00 H new ATOM 0 HA ALA A 45 11.494 -5.552 -5.255 1.00 0.00 H new ATOM 0 HB1 ALA A 45 12.065 -6.237 -7.554 1.00 0.00 H new ATOM 0 HB2 ALA A 45 11.943 -4.467 -7.421 1.00 0.00 H new ATOM 0 HB3 ALA A 45 13.542 -5.246 -7.485 1.00 0.00 H new