USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 376 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 THR OG1 : rot -27:sc= 0.0495 USER MOD Single : A 12 GLN : amide:sc= -4.26! C(o=-4.3!,f=-5.6!) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.29 K(o=-0.29,f=-1.1) USER MOD Single : A 21 ASN : amide:sc= 0.143 X(o=0.14,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -6.38! C(o=-6.4!,f=-13!) USER MOD Single : A 25 LYS NZ :NH3+ -142:sc= -0.45 (180deg=-1.51!) USER MOD Single : A 26 HIS : no HD1:sc= -0.706 X(o=-0.71,f=-0.38) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 CYS SG : rot 51:sc= 0.12 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.0397 USER MOD Single : A 45 GLN : amide:sc= -0.142 K(o=-0.14,f=-1.3!) USER MOD Single : A 46 THR OG1 : rot 76:sc= 0.991 USER MOD Single : A 47 GLN : amide:sc=-0.00644 K(o=-0.0064,f=-1.2) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 94 N THR A 9 -12.190 2.895 1.101 1.00 0.00 N ATOM 95 CA THR A 9 -12.607 4.260 1.400 1.00 0.00 C ATOM 96 C THR A 9 -11.398 5.173 1.568 1.00 0.00 C ATOM 97 O THR A 9 -10.270 4.705 1.717 1.00 0.00 O ATOM 98 CB THR A 9 -13.464 4.287 2.667 1.00 0.00 C ATOM 99 OG1 THR A 9 -12.727 3.819 3.781 1.00 0.00 O ATOM 100 CG2 THR A 9 -14.718 3.447 2.559 1.00 0.00 C ATOM 0 HA THR A 9 -13.200 4.625 0.562 1.00 0.00 H new ATOM 0 HB THR A 9 -13.755 5.329 2.797 1.00 0.00 H new ATOM 0 HG1 THR A 9 -12.035 3.195 3.477 1.00 0.00 H new ATOM 0 HG21 THR A 9 -15.280 3.510 3.491 1.00 0.00 H new ATOM 0 HG22 THR A 9 -15.334 3.816 1.739 1.00 0.00 H new ATOM 0 HG23 THR A 9 -14.445 2.409 2.369 1.00 0.00 H new ATOM 108 N GLU A 10 -11.642 6.480 1.542 1.00 0.00 N ATOM 109 CA GLU A 10 -10.572 7.460 1.689 1.00 0.00 C ATOM 110 C GLU A 10 -9.894 7.331 3.050 1.00 0.00 C ATOM 111 O GLU A 10 -8.694 7.571 3.181 1.00 0.00 O ATOM 112 CB GLU A 10 -11.124 8.877 1.515 1.00 0.00 C ATOM 113 CG GLU A 10 -11.601 9.173 0.102 1.00 0.00 C ATOM 114 CD GLU A 10 -10.456 9.318 -0.881 1.00 0.00 C ATOM 115 OE1 GLU A 10 -9.782 8.305 -1.162 1.00 0.00 O ATOM 116 OE2 GLU A 10 -10.233 10.445 -1.371 1.00 0.00 O ATOM 0 H GLU A 10 -12.571 6.884 1.421 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.829 7.267 0.915 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.953 9.023 2.208 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.351 9.596 1.787 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.261 8.372 -0.230 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.190 10.090 0.106 1.00 0.00 H new ATOM 123 N ASP A 11 -10.669 6.950 4.061 1.00 0.00 N ATOM 124 CA ASP A 11 -10.140 6.789 5.409 1.00 0.00 C ATOM 125 C ASP A 11 -9.059 5.714 5.446 1.00 0.00 C ATOM 126 O ASP A 11 -8.129 5.781 6.250 1.00 0.00 O ATOM 127 CB ASP A 11 -11.264 6.433 6.384 1.00 0.00 C ATOM 128 CG ASP A 11 -11.040 7.019 7.765 1.00 0.00 C ATOM 129 OD1 ASP A 11 -10.539 8.160 7.850 1.00 0.00 O ATOM 130 OD2 ASP A 11 -11.367 6.338 8.759 1.00 0.00 O ATOM 0 H ASP A 11 -11.665 6.747 3.971 1.00 0.00 H new ATOM 0 HA ASP A 11 -9.694 7.737 5.711 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -12.213 6.795 5.988 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -11.344 5.349 6.461 1.00 0.00 H new ATOM 135 N GLN A 12 -9.187 4.723 4.570 1.00 0.00 N ATOM 136 CA GLN A 12 -8.220 3.633 4.501 1.00 0.00 C ATOM 137 C GLN A 12 -6.948 4.081 3.788 1.00 0.00 C ATOM 138 O GLN A 12 -5.839 3.811 4.248 1.00 0.00 O ATOM 139 CB GLN A 12 -8.827 2.431 3.778 1.00 0.00 C ATOM 140 CG GLN A 12 -9.852 1.674 4.607 1.00 0.00 C ATOM 141 CD GLN A 12 -10.597 0.628 3.802 1.00 0.00 C ATOM 142 OE1 GLN A 12 -10.210 0.300 2.680 1.00 0.00 O ATOM 143 NE2 GLN A 12 -11.673 0.099 4.372 1.00 0.00 N ATOM 0 H GLN A 12 -9.951 4.652 3.898 1.00 0.00 H new ATOM 0 HA GLN A 12 -7.962 3.343 5.520 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -9.298 2.772 2.856 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -8.027 1.748 3.493 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -9.350 1.192 5.446 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -10.567 2.381 5.027 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -11.957 0.401 5.304 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -12.216 -0.609 3.878 1.00 0.00 H new ATOM 152 N VAL A 13 -7.118 4.765 2.662 1.00 0.00 N ATOM 153 CA VAL A 13 -5.984 5.250 1.884 1.00 0.00 C ATOM 154 C VAL A 13 -5.170 6.268 2.677 1.00 0.00 C ATOM 155 O VAL A 13 -3.954 6.369 2.511 1.00 0.00 O ATOM 156 CB VAL A 13 -6.443 5.897 0.563 1.00 0.00 C ATOM 157 CG1 VAL A 13 -5.246 6.247 -0.307 1.00 0.00 C ATOM 158 CG2 VAL A 13 -7.400 4.975 -0.181 1.00 0.00 C ATOM 0 H VAL A 13 -8.030 4.996 2.268 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.362 4.384 1.659 1.00 0.00 H new ATOM 0 HB VAL A 13 -6.973 6.820 0.799 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.591 6.703 -1.235 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -4.603 6.949 0.224 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -4.684 5.341 -0.535 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -7.713 5.449 -1.111 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.898 4.034 -0.405 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -8.275 4.781 0.440 1.00 0.00 H new ATOM 168 N GLU A 14 -5.848 7.018 3.539 1.00 0.00 N ATOM 169 CA GLU A 14 -5.187 8.028 4.358 1.00 0.00 C ATOM 170 C GLU A 14 -4.322 7.378 5.433 1.00 0.00 C ATOM 171 O GLU A 14 -3.166 7.755 5.626 1.00 0.00 O ATOM 172 CB GLU A 14 -6.224 8.945 5.008 1.00 0.00 C ATOM 173 CG GLU A 14 -6.860 9.929 4.039 1.00 0.00 C ATOM 174 CD GLU A 14 -7.893 10.815 4.704 1.00 0.00 C ATOM 175 OE1 GLU A 14 -8.814 10.273 5.350 1.00 0.00 O ATOM 176 OE2 GLU A 14 -7.783 12.053 4.577 1.00 0.00 O ATOM 0 H GLU A 14 -6.854 6.946 3.689 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.543 8.621 3.709 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -7.006 8.333 5.457 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.749 9.500 5.817 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.083 10.552 3.597 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.329 9.379 3.224 1.00 0.00 H new ATOM 183 N ILE A 15 -4.890 6.399 6.131 1.00 0.00 N ATOM 184 CA ILE A 15 -4.171 5.697 7.186 1.00 0.00 C ATOM 185 C ILE A 15 -3.130 4.745 6.605 1.00 0.00 C ATOM 186 O ILE A 15 -2.089 4.501 7.214 1.00 0.00 O ATOM 187 CB ILE A 15 -5.133 4.899 8.088 1.00 0.00 C ATOM 188 CG1 ILE A 15 -6.282 5.791 8.559 1.00 0.00 C ATOM 189 CG2 ILE A 15 -4.386 4.316 9.278 1.00 0.00 C ATOM 190 CD1 ILE A 15 -7.497 5.017 9.025 1.00 0.00 C ATOM 0 H ILE A 15 -5.846 6.075 5.984 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.670 6.457 7.785 1.00 0.00 H new ATOM 0 HB ILE A 15 -5.550 4.075 7.508 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -5.930 6.423 9.374 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.574 6.454 7.744 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.080 3.756 9.904 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.599 3.650 8.923 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.943 5.124 9.860 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -8.272 5.714 9.344 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -7.875 4.405 8.206 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -7.220 4.374 9.861 1.00 0.00 H new ATOM 202 N LEU A 16 -3.419 4.213 5.422 1.00 0.00 N ATOM 203 CA LEU A 16 -2.507 3.290 4.757 1.00 0.00 C ATOM 204 C LEU A 16 -1.209 3.990 4.369 1.00 0.00 C ATOM 205 O LEU A 16 -0.135 3.388 4.398 1.00 0.00 O ATOM 206 CB LEU A 16 -3.170 2.693 3.513 1.00 0.00 C ATOM 207 CG LEU A 16 -4.077 1.491 3.777 1.00 0.00 C ATOM 208 CD1 LEU A 16 -4.903 1.165 2.543 1.00 0.00 C ATOM 209 CD2 LEU A 16 -3.253 0.286 4.204 1.00 0.00 C ATOM 0 H LEU A 16 -4.277 4.405 4.905 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.270 2.487 5.455 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.756 3.471 3.024 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.390 2.394 2.813 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.759 1.745 4.588 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.543 0.307 2.750 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.521 2.024 2.282 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.238 0.930 1.712 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.915 -0.561 4.388 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.547 0.030 3.414 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.706 0.524 5.116 1.00 0.00 H new ATOM 221 N GLU A 17 -1.315 5.264 4.006 1.00 0.00 N ATOM 222 CA GLU A 17 -0.148 6.047 3.613 1.00 0.00 C ATOM 223 C GLU A 17 0.578 6.593 4.838 1.00 0.00 C ATOM 224 O GLU A 17 1.797 6.763 4.826 1.00 0.00 O ATOM 225 CB GLU A 17 -0.568 7.197 2.693 1.00 0.00 C ATOM 226 CG GLU A 17 -0.094 7.033 1.259 1.00 0.00 C ATOM 227 CD GLU A 17 0.341 8.344 0.635 1.00 0.00 C ATOM 228 OE1 GLU A 17 1.036 9.126 1.320 1.00 0.00 O ATOM 229 OE2 GLU A 17 -0.012 8.591 -0.537 1.00 0.00 O ATOM 0 H GLU A 17 -2.196 5.776 3.976 1.00 0.00 H new ATOM 0 HA GLU A 17 0.536 5.392 3.073 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.655 7.279 2.700 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.175 8.132 3.092 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.738 6.329 1.234 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.897 6.600 0.662 1.00 0.00 H new ATOM 236 N TYR A 18 -0.180 6.868 5.896 1.00 0.00 N ATOM 237 CA TYR A 18 0.393 7.396 7.128 1.00 0.00 C ATOM 238 C TYR A 18 1.360 6.396 7.752 1.00 0.00 C ATOM 239 O TYR A 18 2.347 6.780 8.379 1.00 0.00 O ATOM 240 CB TYR A 18 -0.717 7.740 8.123 1.00 0.00 C ATOM 241 CG TYR A 18 -0.245 8.578 9.291 1.00 0.00 C ATOM 242 CD1 TYR A 18 0.626 8.056 10.238 1.00 0.00 C ATOM 243 CD2 TYR A 18 -0.672 9.891 9.444 1.00 0.00 C ATOM 244 CE1 TYR A 18 1.060 8.819 11.306 1.00 0.00 C ATOM 245 CE2 TYR A 18 -0.244 10.661 10.509 1.00 0.00 C ATOM 246 CZ TYR A 18 0.622 10.120 11.437 1.00 0.00 C ATOM 247 OH TYR A 18 1.051 10.883 12.499 1.00 0.00 O ATOM 0 H TYR A 18 -1.191 6.734 5.924 1.00 0.00 H new ATOM 0 HA TYR A 18 0.947 8.302 6.883 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.510 8.275 7.600 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.153 6.816 8.502 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.970 7.037 10.139 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.350 10.317 8.719 1.00 0.00 H new ATOM 0 HE1 TYR A 18 1.738 8.399 12.034 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.585 11.680 10.614 1.00 0.00 H new ATOM 0 HH TYR A 18 0.651 11.776 12.443 1.00 0.00 H new ATOM 257 N ASN A 19 1.071 5.111 7.575 1.00 0.00 N ATOM 258 CA ASN A 19 1.919 4.057 8.120 1.00 0.00 C ATOM 259 C ASN A 19 2.920 3.561 7.077 1.00 0.00 C ATOM 260 O ASN A 19 3.454 2.459 7.193 1.00 0.00 O ATOM 261 CB ASN A 19 1.064 2.889 8.614 1.00 0.00 C ATOM 262 CG ASN A 19 0.312 3.222 9.887 1.00 0.00 C ATOM 263 OD1 ASN A 19 0.822 3.035 10.991 1.00 0.00 O ATOM 264 ND2 ASN A 19 -0.911 3.721 9.739 1.00 0.00 N ATOM 0 H ASN A 19 0.258 4.775 7.059 1.00 0.00 H new ATOM 0 HA ASN A 19 2.475 4.475 8.959 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.352 2.609 7.837 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.702 2.023 8.788 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.465 3.965 10.560 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.295 3.860 8.805 1.00 0.00 H new ATOM 271 N PHE A 20 3.167 4.380 6.058 1.00 0.00 N ATOM 272 CA PHE A 20 4.101 4.019 4.998 1.00 0.00 C ATOM 273 C PHE A 20 5.243 5.029 4.900 1.00 0.00 C ATOM 274 O PHE A 20 6.360 4.680 4.518 1.00 0.00 O ATOM 275 CB PHE A 20 3.371 3.928 3.657 1.00 0.00 C ATOM 276 CG PHE A 20 4.246 3.465 2.527 1.00 0.00 C ATOM 277 CD1 PHE A 20 4.465 2.113 2.312 1.00 0.00 C ATOM 278 CD2 PHE A 20 4.848 4.381 1.679 1.00 0.00 C ATOM 279 CE1 PHE A 20 5.268 1.684 1.274 1.00 0.00 C ATOM 280 CE2 PHE A 20 5.653 3.957 0.639 1.00 0.00 C ATOM 281 CZ PHE A 20 5.863 2.608 0.435 1.00 0.00 C ATOM 0 H PHE A 20 2.734 5.296 5.945 1.00 0.00 H new ATOM 0 HA PHE A 20 4.525 3.045 5.243 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.528 3.244 3.757 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.959 4.907 3.410 1.00 0.00 H new ATOM 0 HD1 PHE A 20 4.002 1.387 2.964 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.686 5.438 1.833 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.431 0.628 1.118 1.00 0.00 H new ATOM 0 HE2 PHE A 20 6.118 4.681 -0.014 1.00 0.00 H new ATOM 0 HZ PHE A 20 6.491 2.275 -0.378 1.00 0.00 H new ATOM 291 N ASN A 21 4.955 6.282 5.241 1.00 0.00 N ATOM 292 CA ASN A 21 5.960 7.338 5.183 1.00 0.00 C ATOM 293 C ASN A 21 6.292 7.859 6.578 1.00 0.00 C ATOM 294 O ASN A 21 7.433 8.229 6.857 1.00 0.00 O ATOM 295 CB ASN A 21 5.469 8.488 4.303 1.00 0.00 C ATOM 296 CG ASN A 21 5.123 8.033 2.898 1.00 0.00 C ATOM 297 OD1 ASN A 21 5.947 8.113 1.986 1.00 0.00 O ATOM 298 ND2 ASN A 21 3.898 7.553 2.717 1.00 0.00 N ATOM 0 H ASN A 21 4.036 6.590 5.560 1.00 0.00 H new ATOM 0 HA ASN A 21 6.866 6.915 4.750 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.591 8.943 4.761 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.239 9.258 4.253 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.607 7.232 1.793 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.248 7.505 3.502 1.00 0.00 H new ATOM 305 N LYS A 22 5.291 7.892 7.451 1.00 0.00 N ATOM 306 CA LYS A 22 5.482 8.375 8.815 1.00 0.00 C ATOM 307 C LYS A 22 5.704 7.219 9.786 1.00 0.00 C ATOM 308 O LYS A 22 5.416 7.335 10.977 1.00 0.00 O ATOM 309 CB LYS A 22 4.274 9.202 9.258 1.00 0.00 C ATOM 310 CG LYS A 22 4.013 10.417 8.384 1.00 0.00 C ATOM 311 CD LYS A 22 2.897 10.158 7.385 1.00 0.00 C ATOM 312 CE LYS A 22 2.553 11.410 6.595 1.00 0.00 C ATOM 313 NZ LYS A 22 1.583 12.275 7.321 1.00 0.00 N ATOM 0 H LYS A 22 4.340 7.591 7.239 1.00 0.00 H new ATOM 0 HA LYS A 22 6.372 9.004 8.825 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.389 8.566 9.255 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.427 9.531 10.286 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.750 11.268 9.012 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.925 10.685 7.850 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.198 9.366 6.700 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.011 9.804 7.912 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.464 11.975 6.395 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.135 11.126 5.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.374 13.118 6.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.704 11.745 7.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.992 12.567 8.232 1.00 0.00 H new ATOM 327 N VAL A 23 6.220 6.106 9.274 1.00 0.00 N ATOM 328 CA VAL A 23 6.480 4.934 10.103 1.00 0.00 C ATOM 329 C VAL A 23 7.574 4.062 9.494 1.00 0.00 C ATOM 330 O VAL A 23 8.671 3.952 10.041 1.00 0.00 O ATOM 331 CB VAL A 23 5.208 4.084 10.298 1.00 0.00 C ATOM 332 CG1 VAL A 23 5.470 2.936 11.261 1.00 0.00 C ATOM 333 CG2 VAL A 23 4.059 4.949 10.793 1.00 0.00 C ATOM 0 H VAL A 23 6.466 5.991 8.291 1.00 0.00 H new ATOM 0 HA VAL A 23 6.810 5.303 11.074 1.00 0.00 H new ATOM 0 HB VAL A 23 4.928 3.661 9.333 1.00 0.00 H new ATOM 0 HG11 VAL A 23 4.560 2.349 11.384 1.00 0.00 H new ATOM 0 HG12 VAL A 23 6.260 2.300 10.862 1.00 0.00 H new ATOM 0 HG13 VAL A 23 5.778 3.335 12.227 1.00 0.00 H new ATOM 0 HG21 VAL A 23 3.170 4.332 10.925 1.00 0.00 H new ATOM 0 HG22 VAL A 23 4.330 5.403 11.746 1.00 0.00 H new ATOM 0 HG23 VAL A 23 3.852 5.732 10.063 1.00 0.00 H new ATOM 343 N ASN A 24 7.267 3.441 8.359 1.00 0.00 N ATOM 344 CA ASN A 24 8.223 2.576 7.680 1.00 0.00 C ATOM 345 C ASN A 24 7.646 2.049 6.369 1.00 0.00 C ATOM 346 O ASN A 24 6.546 2.428 5.969 1.00 0.00 O ATOM 347 CB ASN A 24 8.614 1.407 8.585 1.00 0.00 C ATOM 348 CG ASN A 24 7.411 0.597 9.030 1.00 0.00 C ATOM 349 OD1 ASN A 24 6.677 0.053 8.207 1.00 0.00 O ATOM 350 ND2 ASN A 24 7.204 0.518 10.339 1.00 0.00 N ATOM 0 H ASN A 24 6.364 3.521 7.891 1.00 0.00 H new ATOM 0 HA ASN A 24 9.112 3.165 7.453 1.00 0.00 H new ATOM 0 HB2 ASN A 24 9.311 0.758 8.055 1.00 0.00 H new ATOM 0 HB3 ASN A 24 9.137 1.788 9.462 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.409 -0.011 10.699 1.00 0.00 H new ATOM 0 HD22 ASN A 24 7.840 0.986 10.985 1.00 0.00 H new ATOM 357 N LYS A 25 8.396 1.175 5.706 1.00 0.00 N ATOM 358 CA LYS A 25 7.959 0.596 4.441 1.00 0.00 C ATOM 359 C LYS A 25 7.797 -0.916 4.559 1.00 0.00 C ATOM 360 O LYS A 25 6.865 -1.496 4.000 1.00 0.00 O ATOM 361 CB LYS A 25 8.958 0.930 3.331 1.00 0.00 C ATOM 362 CG LYS A 25 8.733 2.293 2.700 1.00 0.00 C ATOM 363 CD LYS A 25 9.086 3.417 3.661 1.00 0.00 C ATOM 364 CE LYS A 25 9.230 4.745 2.936 1.00 0.00 C ATOM 365 NZ LYS A 25 8.947 5.900 3.832 1.00 0.00 N ATOM 0 H LYS A 25 9.310 0.852 6.024 1.00 0.00 H new ATOM 0 HA LYS A 25 6.990 1.027 4.190 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.968 0.890 3.739 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.896 0.166 2.556 1.00 0.00 H new ATOM 0 HG2 LYS A 25 9.337 2.381 1.797 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.690 2.387 2.396 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.313 3.500 4.425 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.017 3.179 4.175 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.241 4.834 2.538 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.549 4.770 2.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.436 6.634 3.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.364 5.583 4.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.843 6.291 4.188 1.00 0.00 H new ATOM 379 N HIS A 26 8.708 -1.551 5.290 1.00 0.00 N ATOM 380 CA HIS A 26 8.665 -2.996 5.481 1.00 0.00 C ATOM 381 C HIS A 26 8.481 -3.347 6.956 1.00 0.00 C ATOM 382 O HIS A 26 9.394 -3.867 7.599 1.00 0.00 O ATOM 383 CB HIS A 26 9.945 -3.641 4.944 1.00 0.00 C ATOM 384 CG HIS A 26 9.817 -4.148 3.542 1.00 0.00 C ATOM 385 ND1 HIS A 26 10.717 -5.026 2.973 1.00 0.00 N ATOM 386 CD2 HIS A 26 8.885 -3.900 2.590 1.00 0.00 C ATOM 387 CE1 HIS A 26 10.345 -5.293 1.733 1.00 0.00 C ATOM 388 NE2 HIS A 26 9.237 -4.622 1.477 1.00 0.00 N ATOM 0 H HIS A 26 9.485 -1.087 5.760 1.00 0.00 H new ATOM 0 HA HIS A 26 7.811 -3.385 4.927 1.00 0.00 H new ATOM 0 HB2 HIS A 26 10.754 -2.912 4.986 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.227 -4.468 5.596 1.00 0.00 H new ATOM 0 HD2 HIS A 26 8.025 -3.254 2.689 1.00 0.00 H new ATOM 0 HE1 HIS A 26 10.860 -5.948 1.046 1.00 0.00 H new ATOM 0 HE2 HIS A 26 8.725 -4.638 0.595 1.00 0.00 H new ATOM 397 N PRO A 27 7.292 -3.063 7.515 1.00 0.00 N ATOM 398 CA PRO A 27 6.993 -3.349 8.921 1.00 0.00 C ATOM 399 C PRO A 27 6.762 -4.834 9.176 1.00 0.00 C ATOM 400 O PRO A 27 7.041 -5.673 8.319 1.00 0.00 O ATOM 401 CB PRO A 27 5.710 -2.557 9.173 1.00 0.00 C ATOM 402 CG PRO A 27 5.044 -2.483 7.843 1.00 0.00 C ATOM 403 CD PRO A 27 6.149 -2.440 6.820 1.00 0.00 C ATOM 0 HA PRO A 27 7.818 -3.075 9.579 1.00 0.00 H new ATOM 0 HB2 PRO A 27 5.075 -3.054 9.907 1.00 0.00 H new ATOM 0 HB3 PRO A 27 5.928 -1.563 9.562 1.00 0.00 H new ATOM 0 HG2 PRO A 27 4.399 -3.347 7.682 1.00 0.00 H new ATOM 0 HG3 PRO A 27 4.414 -1.597 7.772 1.00 0.00 H new ATOM 0 HD2 PRO A 27 5.881 -2.989 5.918 1.00 0.00 H new ATOM 0 HD3 PRO A 27 6.374 -1.418 6.516 1.00 0.00 H new ATOM 411 N ASP A 28 6.250 -5.151 10.361 1.00 0.00 N ATOM 412 CA ASP A 28 5.980 -6.536 10.734 1.00 0.00 C ATOM 413 C ASP A 28 4.490 -6.737 11.007 1.00 0.00 C ATOM 414 O ASP A 28 3.729 -5.772 11.069 1.00 0.00 O ATOM 415 CB ASP A 28 6.796 -6.926 11.970 1.00 0.00 C ATOM 416 CG ASP A 28 8.191 -6.328 11.960 1.00 0.00 C ATOM 417 OD1 ASP A 28 8.304 -5.085 12.011 1.00 0.00 O ATOM 418 OD2 ASP A 28 9.169 -7.102 11.902 1.00 0.00 O ATOM 0 H ASP A 28 6.013 -4.467 11.080 1.00 0.00 H new ATOM 0 HA ASP A 28 6.273 -7.177 9.902 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.270 -6.598 12.867 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.870 -8.012 12.024 1.00 0.00 H new ATOM 423 N PRO A 29 4.051 -7.998 11.176 1.00 0.00 N ATOM 424 CA PRO A 29 2.643 -8.311 11.443 1.00 0.00 C ATOM 425 C PRO A 29 2.084 -7.515 12.618 1.00 0.00 C ATOM 426 O PRO A 29 0.876 -7.299 12.714 1.00 0.00 O ATOM 427 CB PRO A 29 2.667 -9.806 11.769 1.00 0.00 C ATOM 428 CG PRO A 29 3.874 -10.323 11.068 1.00 0.00 C ATOM 429 CD PRO A 29 4.885 -9.212 11.120 1.00 0.00 C ATOM 0 HA PRO A 29 2.002 -8.056 10.599 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.729 -9.977 12.844 1.00 0.00 H new ATOM 0 HB3 PRO A 29 1.762 -10.303 11.419 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.254 -11.221 11.555 1.00 0.00 H new ATOM 0 HG3 PRO A 29 3.642 -10.593 10.038 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.531 -9.297 11.994 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.532 -9.215 10.243 1.00 0.00 H new ATOM 437 N THR A 30 2.968 -7.078 13.508 1.00 0.00 N ATOM 438 CA THR A 30 2.561 -6.303 14.674 1.00 0.00 C ATOM 439 C THR A 30 2.059 -4.924 14.260 1.00 0.00 C ATOM 440 O THR A 30 0.921 -4.554 14.549 1.00 0.00 O ATOM 441 CB THR A 30 3.728 -6.161 15.652 1.00 0.00 C ATOM 442 OG1 THR A 30 4.467 -7.367 15.729 1.00 0.00 O ATOM 443 CG2 THR A 30 3.293 -5.797 17.055 1.00 0.00 C ATOM 0 H THR A 30 3.972 -7.247 13.444 1.00 0.00 H new ATOM 0 HA THR A 30 1.747 -6.835 15.167 1.00 0.00 H new ATOM 0 HB THR A 30 4.338 -5.349 15.257 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.210 -7.256 16.358 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.170 -5.712 17.697 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.763 -4.844 17.036 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.632 -6.572 17.444 1.00 0.00 H new ATOM 451 N THR A 31 2.915 -4.168 13.580 1.00 0.00 N ATOM 452 CA THR A 31 2.558 -2.829 13.123 1.00 0.00 C ATOM 453 C THR A 31 1.392 -2.883 12.142 1.00 0.00 C ATOM 454 O THR A 31 0.510 -2.024 12.162 1.00 0.00 O ATOM 455 CB THR A 31 3.763 -2.155 12.465 1.00 0.00 C ATOM 456 OG1 THR A 31 4.889 -2.191 13.324 1.00 0.00 O ATOM 457 CG2 THR A 31 3.511 -0.709 12.097 1.00 0.00 C ATOM 0 H THR A 31 3.861 -4.459 13.333 1.00 0.00 H new ATOM 0 HA THR A 31 2.252 -2.244 13.991 1.00 0.00 H new ATOM 0 HB THR A 31 3.947 -2.719 11.551 1.00 0.00 H new ATOM 0 HG1 THR A 31 5.650 -1.757 12.885 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.405 -0.290 11.635 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.679 -0.652 11.395 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.268 -0.142 12.996 1.00 0.00 H new ATOM 465 N LEU A 32 1.395 -3.897 11.283 1.00 0.00 N ATOM 466 CA LEU A 32 0.337 -4.063 10.293 1.00 0.00 C ATOM 467 C LEU A 32 -1.011 -4.286 10.970 1.00 0.00 C ATOM 468 O LEU A 32 -2.047 -3.839 10.476 1.00 0.00 O ATOM 469 CB LEU A 32 0.657 -5.238 9.367 1.00 0.00 C ATOM 470 CG LEU A 32 0.224 -5.052 7.911 1.00 0.00 C ATOM 471 CD1 LEU A 32 1.052 -3.965 7.244 1.00 0.00 C ATOM 472 CD2 LEU A 32 0.347 -6.363 7.149 1.00 0.00 C ATOM 0 H LEU A 32 2.118 -4.616 11.252 1.00 0.00 H new ATOM 0 HA LEU A 32 0.279 -3.149 9.702 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.732 -5.417 9.390 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.176 -6.133 9.762 1.00 0.00 H new ATOM 0 HG LEU A 32 -0.821 -4.743 7.897 1.00 0.00 H new ATOM 0 HD11 LEU A 32 0.731 -3.846 6.209 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.914 -3.024 7.777 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.105 -4.244 7.267 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.035 -6.214 6.115 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.383 -6.700 7.170 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.289 -7.116 7.615 1.00 0.00 H new ATOM 484 N CYS A 33 -0.991 -4.979 12.104 1.00 0.00 N ATOM 485 CA CYS A 33 -2.212 -5.261 12.850 1.00 0.00 C ATOM 486 C CYS A 33 -2.886 -3.968 13.296 1.00 0.00 C ATOM 487 O CYS A 33 -4.113 -3.872 13.322 1.00 0.00 O ATOM 488 CB CYS A 33 -1.902 -6.136 14.065 1.00 0.00 C ATOM 489 SG CYS A 33 -3.222 -7.293 14.498 1.00 0.00 S ATOM 0 H CYS A 33 -0.142 -5.356 12.526 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.896 -5.797 12.192 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.989 -6.699 13.870 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.703 -5.492 14.922 1.00 0.00 H new ATOM 0 HG CYS A 33 -3.575 -7.964 13.442 1.00 0.00 H new ATOM 495 N LEU A 34 -2.076 -2.975 13.649 1.00 0.00 N ATOM 496 CA LEU A 34 -2.595 -1.687 14.094 1.00 0.00 C ATOM 497 C LEU A 34 -3.247 -0.935 12.940 1.00 0.00 C ATOM 498 O LEU A 34 -4.195 -0.174 13.138 1.00 0.00 O ATOM 499 CB LEU A 34 -1.471 -0.842 14.699 1.00 0.00 C ATOM 500 CG LEU A 34 -0.939 -1.338 16.044 1.00 0.00 C ATOM 501 CD1 LEU A 34 0.393 -0.679 16.366 1.00 0.00 C ATOM 502 CD2 LEU A 34 -1.950 -1.068 17.148 1.00 0.00 C ATOM 0 H LEU A 34 -1.058 -3.038 13.635 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.352 -1.872 14.856 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.644 -0.804 13.990 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.831 0.179 14.823 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.782 -2.415 15.977 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.757 -1.044 17.327 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.117 -0.922 15.588 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.262 0.402 16.414 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.555 -1.427 18.098 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.138 0.004 17.215 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -2.882 -1.587 16.923 1.00 0.00 H new ATOM 514 N ILE A 35 -2.733 -1.151 11.734 1.00 0.00 N ATOM 515 CA ILE A 35 -3.265 -0.493 10.546 1.00 0.00 C ATOM 516 C ILE A 35 -4.577 -1.134 10.104 1.00 0.00 C ATOM 517 O ILE A 35 -5.510 -0.444 9.696 1.00 0.00 O ATOM 518 CB ILE A 35 -2.263 -0.545 9.378 1.00 0.00 C ATOM 519 CG1 ILE A 35 -0.879 -0.088 9.841 1.00 0.00 C ATOM 520 CG2 ILE A 35 -2.751 0.316 8.222 1.00 0.00 C ATOM 521 CD1 ILE A 35 0.239 -0.505 8.909 1.00 0.00 C ATOM 0 H ILE A 35 -1.948 -1.777 11.553 1.00 0.00 H new ATOM 0 HA ILE A 35 -3.444 0.548 10.815 1.00 0.00 H new ATOM 0 HB ILE A 35 -2.187 -1.576 9.032 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.877 0.998 9.935 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.684 -0.494 10.833 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -2.032 0.269 7.404 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -3.717 -0.052 7.877 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -2.854 1.349 8.556 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.191 -0.147 9.300 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.263 -1.592 8.834 1.00 0.00 H new ATOM 0 HD13 ILE A 35 0.068 -0.077 7.921 1.00 0.00 H new ATOM 533 N ALA A 36 -4.639 -2.460 10.187 1.00 0.00 N ATOM 534 CA ALA A 36 -5.835 -3.195 9.795 1.00 0.00 C ATOM 535 C ALA A 36 -6.990 -2.917 10.753 1.00 0.00 C ATOM 536 O ALA A 36 -8.156 -2.939 10.359 1.00 0.00 O ATOM 537 CB ALA A 36 -5.541 -4.687 9.736 1.00 0.00 C ATOM 0 H ALA A 36 -3.875 -3.046 10.522 1.00 0.00 H new ATOM 0 HA ALA A 36 -6.132 -2.855 8.803 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -6.443 -5.224 9.442 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -4.753 -4.874 9.006 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -5.216 -5.033 10.717 1.00 0.00 H new ATOM 543 N ALA A 37 -6.658 -2.655 12.013 1.00 0.00 N ATOM 544 CA ALA A 37 -7.667 -2.373 13.026 1.00 0.00 C ATOM 545 C ALA A 37 -8.149 -0.928 12.935 1.00 0.00 C ATOM 546 O ALA A 37 -9.311 -0.632 13.214 1.00 0.00 O ATOM 547 CB ALA A 37 -7.114 -2.659 14.414 1.00 0.00 C ATOM 0 H ALA A 37 -5.698 -2.632 12.356 1.00 0.00 H new ATOM 0 HA ALA A 37 -8.521 -3.025 12.844 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -7.878 -2.444 15.161 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -6.825 -3.708 14.482 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -6.242 -2.030 14.595 1.00 0.00 H new ATOM 553 N GLU A 38 -7.248 -0.033 12.543 1.00 0.00 N ATOM 554 CA GLU A 38 -7.582 1.380 12.414 1.00 0.00 C ATOM 555 C GLU A 38 -8.429 1.628 11.171 1.00 0.00 C ATOM 556 O GLU A 38 -9.575 2.070 11.265 1.00 0.00 O ATOM 557 CB GLU A 38 -6.306 2.223 12.355 1.00 0.00 C ATOM 558 CG GLU A 38 -6.354 3.463 13.231 1.00 0.00 C ATOM 559 CD GLU A 38 -5.012 3.790 13.855 1.00 0.00 C ATOM 560 OE1 GLU A 38 -3.999 3.780 13.124 1.00 0.00 O ATOM 561 OE2 GLU A 38 -4.973 4.055 15.075 1.00 0.00 O ATOM 0 H GLU A 38 -6.282 -0.261 12.309 1.00 0.00 H new ATOM 0 HA GLU A 38 -8.162 1.673 13.289 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.459 1.607 12.658 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -6.127 2.524 11.323 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.689 4.312 12.635 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.091 3.317 14.020 1.00 0.00 H new ATOM 568 N ALA A 39 -7.859 1.342 10.006 1.00 0.00 N ATOM 569 CA ALA A 39 -8.561 1.534 8.743 1.00 0.00 C ATOM 570 C ALA A 39 -9.763 0.601 8.635 1.00 0.00 C ATOM 571 O ALA A 39 -10.774 0.942 8.021 1.00 0.00 O ATOM 572 CB ALA A 39 -7.610 1.315 7.573 1.00 0.00 C ATOM 0 H ALA A 39 -6.912 0.976 9.910 1.00 0.00 H new ATOM 0 HA ALA A 39 -8.928 2.560 8.711 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.147 1.461 6.636 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -6.787 2.027 7.635 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -7.215 0.300 7.610 1.00 0.00 H new ATOM 578 N GLY A 40 -9.645 -0.579 9.235 1.00 0.00 N ATOM 579 CA GLY A 40 -10.729 -1.543 9.195 1.00 0.00 C ATOM 580 C GLY A 40 -10.519 -2.608 8.136 1.00 0.00 C ATOM 581 O GLY A 40 -11.481 -3.171 7.613 1.00 0.00 O ATOM 0 H GLY A 40 -8.818 -0.885 9.748 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -10.824 -2.019 10.171 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -11.667 -1.023 9.002 1.00 0.00 H new ATOM 585 N LEU A 41 -9.259 -2.884 7.820 1.00 0.00 N ATOM 586 CA LEU A 41 -8.924 -3.889 6.817 1.00 0.00 C ATOM 587 C LEU A 41 -8.189 -5.066 7.449 1.00 0.00 C ATOM 588 O LEU A 41 -8.031 -5.128 8.669 1.00 0.00 O ATOM 589 CB LEU A 41 -8.064 -3.270 5.712 1.00 0.00 C ATOM 590 CG LEU A 41 -8.681 -2.058 5.013 1.00 0.00 C ATOM 591 CD1 LEU A 41 -7.647 -1.355 4.150 1.00 0.00 C ATOM 592 CD2 LEU A 41 -9.879 -2.480 4.175 1.00 0.00 C ATOM 0 H LEU A 41 -8.452 -2.426 8.244 1.00 0.00 H new ATOM 0 HA LEU A 41 -9.854 -4.256 6.383 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -7.106 -2.974 6.141 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -7.856 -4.035 4.964 1.00 0.00 H new ATOM 0 HG LEU A 41 -9.023 -1.358 5.775 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -8.105 -0.495 3.661 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -6.820 -1.019 4.775 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -7.273 -2.046 3.394 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -10.306 -1.605 3.684 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -9.560 -3.199 3.421 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -10.630 -2.938 4.819 1.00 0.00 H new ATOM 604 N THR A 42 -7.741 -5.997 6.615 1.00 0.00 N ATOM 605 CA THR A 42 -7.022 -7.173 7.094 1.00 0.00 C ATOM 606 C THR A 42 -5.528 -7.049 6.812 1.00 0.00 C ATOM 607 O THR A 42 -5.115 -6.321 5.910 1.00 0.00 O ATOM 608 CB THR A 42 -7.575 -8.438 6.436 1.00 0.00 C ATOM 609 OG1 THR A 42 -7.298 -8.442 5.047 1.00 0.00 O ATOM 610 CG2 THR A 42 -9.070 -8.597 6.607 1.00 0.00 C ATOM 0 H THR A 42 -7.863 -5.961 5.603 1.00 0.00 H new ATOM 0 HA THR A 42 -7.165 -7.242 8.172 1.00 0.00 H new ATOM 0 HB THR A 42 -7.078 -9.267 6.940 1.00 0.00 H new ATOM 0 HG1 THR A 42 -7.658 -9.260 4.644 1.00 0.00 H new ATOM 0 HG21 THR A 42 -9.397 -9.514 6.117 1.00 0.00 H new ATOM 0 HG22 THR A 42 -9.311 -8.647 7.669 1.00 0.00 H new ATOM 0 HG23 THR A 42 -9.580 -7.744 6.159 1.00 0.00 H new ATOM 618 N GLU A 43 -4.724 -7.766 7.590 1.00 0.00 N ATOM 619 CA GLU A 43 -3.275 -7.737 7.425 1.00 0.00 C ATOM 620 C GLU A 43 -2.876 -8.198 6.025 1.00 0.00 C ATOM 621 O GLU A 43 -1.865 -7.755 5.481 1.00 0.00 O ATOM 622 CB GLU A 43 -2.603 -8.621 8.477 1.00 0.00 C ATOM 623 CG GLU A 43 -2.543 -7.986 9.856 1.00 0.00 C ATOM 624 CD GLU A 43 -2.835 -8.977 10.966 1.00 0.00 C ATOM 625 OE1 GLU A 43 -1.937 -9.778 11.299 1.00 0.00 O ATOM 626 OE2 GLU A 43 -3.962 -8.951 11.504 1.00 0.00 O ATOM 0 H GLU A 43 -5.051 -8.374 8.341 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.940 -6.708 7.558 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -3.143 -9.566 8.544 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -1.590 -8.855 8.150 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.554 -7.554 10.010 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.261 -7.167 9.907 1.00 0.00 H new ATOM 633 N GLU A 44 -3.677 -9.088 5.450 1.00 0.00 N ATOM 634 CA GLU A 44 -3.407 -9.608 4.115 1.00 0.00 C ATOM 635 C GLU A 44 -3.601 -8.525 3.058 1.00 0.00 C ATOM 636 O GLU A 44 -2.780 -8.373 2.153 1.00 0.00 O ATOM 637 CB GLU A 44 -4.319 -10.799 3.815 1.00 0.00 C ATOM 638 CG GLU A 44 -3.808 -11.690 2.695 1.00 0.00 C ATOM 639 CD GLU A 44 -3.145 -12.952 3.209 1.00 0.00 C ATOM 640 OE1 GLU A 44 -1.969 -12.880 3.621 1.00 0.00 O ATOM 641 OE2 GLU A 44 -3.803 -14.014 3.200 1.00 0.00 O ATOM 0 H GLU A 44 -4.518 -9.464 5.887 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.368 -9.937 4.084 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.432 -11.396 4.720 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -5.310 -10.430 3.551 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -4.639 -11.960 2.043 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -3.096 -11.131 2.088 1.00 0.00 H new ATOM 648 N GLN A 45 -4.692 -7.777 3.179 1.00 0.00 N ATOM 649 CA GLN A 45 -4.994 -6.708 2.234 1.00 0.00 C ATOM 650 C GLN A 45 -3.987 -5.568 2.359 1.00 0.00 C ATOM 651 O GLN A 45 -3.526 -5.021 1.357 1.00 0.00 O ATOM 652 CB GLN A 45 -6.411 -6.179 2.466 1.00 0.00 C ATOM 653 CG GLN A 45 -7.471 -6.896 1.646 1.00 0.00 C ATOM 654 CD GLN A 45 -8.709 -6.050 1.425 1.00 0.00 C ATOM 655 OE1 GLN A 45 -8.627 -4.827 1.310 1.00 0.00 O ATOM 656 NE2 GLN A 45 -9.866 -6.699 1.363 1.00 0.00 N ATOM 0 H GLN A 45 -5.382 -7.891 3.922 1.00 0.00 H new ATOM 0 HA GLN A 45 -4.926 -7.119 1.227 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -6.656 -6.274 3.524 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -6.436 -5.116 2.227 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -7.050 -7.176 0.680 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -7.752 -7.820 2.151 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -9.888 -7.714 1.464 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -10.733 -6.183 1.215 1.00 0.00 H new ATOM 665 N THR A 46 -3.649 -5.216 3.595 1.00 0.00 N ATOM 666 CA THR A 46 -2.697 -4.143 3.851 1.00 0.00 C ATOM 667 C THR A 46 -1.307 -4.513 3.344 1.00 0.00 C ATOM 668 O THR A 46 -0.532 -3.646 2.940 1.00 0.00 O ATOM 669 CB THR A 46 -2.640 -3.830 5.348 1.00 0.00 C ATOM 670 OG1 THR A 46 -3.939 -3.851 5.913 1.00 0.00 O ATOM 671 CG2 THR A 46 -2.026 -2.482 5.655 1.00 0.00 C ATOM 0 H THR A 46 -4.021 -5.659 4.435 1.00 0.00 H new ATOM 0 HA THR A 46 -3.035 -3.257 3.313 1.00 0.00 H new ATOM 0 HB THR A 46 -2.008 -4.605 5.782 1.00 0.00 H new ATOM 0 HG1 THR A 46 -4.233 -4.779 6.023 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.016 -2.324 6.733 1.00 0.00 H new ATOM 0 HG22 THR A 46 -1.005 -2.452 5.275 1.00 0.00 H new ATOM 0 HG23 THR A 46 -2.614 -1.697 5.178 1.00 0.00 H new ATOM 679 N GLN A 47 -0.998 -5.805 3.367 1.00 0.00 N ATOM 680 CA GLN A 47 0.300 -6.290 2.910 1.00 0.00 C ATOM 681 C GLN A 47 0.502 -5.989 1.428 1.00 0.00 C ATOM 682 O GLN A 47 1.577 -5.552 1.015 1.00 0.00 O ATOM 683 CB GLN A 47 0.423 -7.794 3.160 1.00 0.00 C ATOM 684 CG GLN A 47 1.803 -8.222 3.630 1.00 0.00 C ATOM 685 CD GLN A 47 1.797 -9.586 4.292 1.00 0.00 C ATOM 686 OE1 GLN A 47 0.784 -10.287 4.288 1.00 0.00 O ATOM 687 NE2 GLN A 47 2.930 -9.970 4.868 1.00 0.00 N ATOM 0 H GLN A 47 -1.629 -6.536 3.697 1.00 0.00 H new ATOM 0 HA GLN A 47 1.074 -5.771 3.476 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -0.314 -8.091 3.906 1.00 0.00 H new ATOM 0 HB3 GLN A 47 0.180 -8.328 2.241 1.00 0.00 H new ATOM 0 HG2 GLN A 47 2.484 -8.238 2.779 1.00 0.00 H new ATOM 0 HG3 GLN A 47 2.189 -7.483 4.332 1.00 0.00 H new ATOM 0 HE21 GLN A 47 3.746 -9.358 4.848 1.00 0.00 H new ATOM 0 HE22 GLN A 47 2.985 -10.877 5.331 1.00 0.00 H new ATOM 696 N LYS A 48 -0.535 -6.228 0.633 1.00 0.00 N ATOM 697 CA LYS A 48 -0.470 -5.985 -0.803 1.00 0.00 C ATOM 698 C LYS A 48 -0.337 -4.493 -1.100 1.00 0.00 C ATOM 699 O LYS A 48 0.372 -4.096 -2.023 1.00 0.00 O ATOM 700 CB LYS A 48 -1.715 -6.544 -1.493 1.00 0.00 C ATOM 701 CG LYS A 48 -1.970 -8.011 -1.192 1.00 0.00 C ATOM 702 CD LYS A 48 -0.874 -8.896 -1.766 1.00 0.00 C ATOM 703 CE LYS A 48 -0.972 -10.317 -1.235 1.00 0.00 C ATOM 704 NZ LYS A 48 -0.397 -11.307 -2.188 1.00 0.00 N ATOM 0 H LYS A 48 -1.431 -6.590 0.959 1.00 0.00 H new ATOM 0 HA LYS A 48 0.412 -6.494 -1.191 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -2.583 -5.962 -1.184 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -1.612 -6.415 -2.570 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -2.030 -8.157 -0.114 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -2.933 -8.307 -1.608 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.946 -8.907 -2.854 1.00 0.00 H new ATOM 0 HD3 LYS A 48 0.101 -8.479 -1.515 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -0.449 -10.385 -0.281 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -2.017 -10.562 -1.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.483 -12.264 -1.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.912 -11.260 -3.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 0.607 -11.089 -2.351 1.00 0.00 H new ATOM 718 N TRP A 49 -1.023 -3.675 -0.309 1.00 0.00 N ATOM 719 CA TRP A 49 -0.982 -2.228 -0.487 1.00 0.00 C ATOM 720 C TRP A 49 0.442 -1.701 -0.340 1.00 0.00 C ATOM 721 O TRP A 49 0.864 -0.811 -1.079 1.00 0.00 O ATOM 722 CB TRP A 49 -1.898 -1.543 0.528 1.00 0.00 C ATOM 723 CG TRP A 49 -2.151 -0.099 0.220 1.00 0.00 C ATOM 724 CD1 TRP A 49 -3.277 0.436 -0.337 1.00 0.00 C ATOM 725 CD2 TRP A 49 -1.257 0.997 0.450 1.00 0.00 C ATOM 726 NE1 TRP A 49 -3.138 1.797 -0.467 1.00 0.00 N ATOM 727 CE2 TRP A 49 -1.907 2.165 0.009 1.00 0.00 C ATOM 728 CE3 TRP A 49 0.028 1.103 0.987 1.00 0.00 C ATOM 729 CZ2 TRP A 49 -1.313 3.423 0.090 1.00 0.00 C ATOM 730 CZ3 TRP A 49 0.617 2.352 1.066 1.00 0.00 C ATOM 731 CH2 TRP A 49 -0.054 3.497 0.620 1.00 0.00 C ATOM 0 H TRP A 49 -1.614 -3.989 0.461 1.00 0.00 H new ATOM 0 HA TRP A 49 -1.332 -2.001 -1.494 1.00 0.00 H new ATOM 0 HB2 TRP A 49 -2.850 -2.072 0.562 1.00 0.00 H new ATOM 0 HB3 TRP A 49 -1.453 -1.623 1.520 1.00 0.00 H new ATOM 0 HD1 TRP A 49 -4.149 -0.128 -0.632 1.00 0.00 H new ATOM 0 HE1 TRP A 49 -3.837 2.430 -0.855 1.00 0.00 H new ATOM 0 HE3 TRP A 49 0.552 0.225 1.334 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 -1.828 4.308 -0.253 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 1.611 2.446 1.478 1.00 0.00 H new ATOM 0 HH2 TRP A 49 0.432 4.458 0.696 1.00 0.00 H new ATOM 742 N PHE A 50 1.177 -2.254 0.619 1.00 0.00 N ATOM 743 CA PHE A 50 2.554 -1.839 0.863 1.00 0.00 C ATOM 744 C PHE A 50 3.491 -2.397 -0.204 1.00 0.00 C ATOM 745 O PHE A 50 4.506 -1.785 -0.534 1.00 0.00 O ATOM 746 CB PHE A 50 3.009 -2.298 2.249 1.00 0.00 C ATOM 747 CG PHE A 50 2.652 -1.337 3.347 1.00 0.00 C ATOM 748 CD1 PHE A 50 1.331 -0.988 3.579 1.00 0.00 C ATOM 749 CD2 PHE A 50 3.639 -0.781 4.147 1.00 0.00 C ATOM 750 CE1 PHE A 50 1.000 -0.105 4.589 1.00 0.00 C ATOM 751 CE2 PHE A 50 3.313 0.103 5.158 1.00 0.00 C ATOM 752 CZ PHE A 50 1.993 0.442 5.379 1.00 0.00 C ATOM 0 H PHE A 50 0.842 -2.991 1.240 1.00 0.00 H new ATOM 0 HA PHE A 50 2.591 -0.751 0.818 1.00 0.00 H new ATOM 0 HB2 PHE A 50 2.562 -3.268 2.467 1.00 0.00 H new ATOM 0 HB3 PHE A 50 4.090 -2.440 2.239 1.00 0.00 H new ATOM 0 HD1 PHE A 50 0.551 -1.411 2.963 1.00 0.00 H new ATOM 0 HD2 PHE A 50 4.673 -1.042 3.978 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -0.033 0.157 4.761 1.00 0.00 H new ATOM 0 HE2 PHE A 50 4.091 0.529 5.775 1.00 0.00 H new ATOM 0 HZ PHE A 50 1.737 1.134 6.168 1.00 0.00 H new ATOM 762 N LYS A 51 3.144 -3.564 -0.738 1.00 0.00 N ATOM 763 CA LYS A 51 3.957 -4.205 -1.766 1.00 0.00 C ATOM 764 C LYS A 51 3.802 -3.494 -3.107 1.00 0.00 C ATOM 765 O LYS A 51 4.770 -3.332 -3.850 1.00 0.00 O ATOM 766 CB LYS A 51 3.567 -5.678 -1.909 1.00 0.00 C ATOM 767 CG LYS A 51 4.508 -6.472 -2.801 1.00 0.00 C ATOM 768 CD LYS A 51 3.743 -7.330 -3.797 1.00 0.00 C ATOM 769 CE LYS A 51 4.550 -7.565 -5.064 1.00 0.00 C ATOM 770 NZ LYS A 51 3.674 -7.809 -6.243 1.00 0.00 N ATOM 0 H LYS A 51 2.307 -4.084 -0.476 1.00 0.00 H new ATOM 0 HA LYS A 51 5.001 -4.140 -1.460 1.00 0.00 H new ATOM 0 HB2 LYS A 51 3.543 -6.137 -0.920 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.557 -5.740 -2.314 1.00 0.00 H new ATOM 0 HG2 LYS A 51 5.165 -5.788 -3.338 1.00 0.00 H new ATOM 0 HG3 LYS A 51 5.144 -7.108 -2.185 1.00 0.00 H new ATOM 0 HD2 LYS A 51 3.495 -8.288 -3.339 1.00 0.00 H new ATOM 0 HD3 LYS A 51 2.801 -6.844 -4.049 1.00 0.00 H new ATOM 0 HE2 LYS A 51 5.184 -6.700 -5.256 1.00 0.00 H new ATOM 0 HE3 LYS A 51 5.211 -8.419 -4.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 4.262 -7.965 -7.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 3.086 -8.650 -6.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 3.061 -6.983 -6.396 1.00 0.00 H new ATOM 784 N GLN A 52 2.579 -3.073 -3.410 1.00 0.00 N ATOM 785 CA GLN A 52 2.298 -2.381 -4.663 1.00 0.00 C ATOM 786 C GLN A 52 2.796 -0.940 -4.614 1.00 0.00 C ATOM 787 O GLN A 52 3.295 -0.412 -5.607 1.00 0.00 O ATOM 788 CB GLN A 52 0.797 -2.406 -4.957 1.00 0.00 C ATOM 789 CG GLN A 52 0.364 -3.588 -5.810 1.00 0.00 C ATOM 790 CD GLN A 52 -1.144 -3.744 -5.865 1.00 0.00 C ATOM 791 OE1 GLN A 52 -1.840 -2.944 -6.491 1.00 0.00 O ATOM 792 NE2 GLN A 52 -1.657 -4.779 -5.210 1.00 0.00 N ATOM 0 H GLN A 52 1.767 -3.199 -2.806 1.00 0.00 H new ATOM 0 HA GLN A 52 2.827 -2.900 -5.462 1.00 0.00 H new ATOM 0 HB2 GLN A 52 0.251 -2.430 -4.014 1.00 0.00 H new ATOM 0 HB3 GLN A 52 0.519 -1.482 -5.463 1.00 0.00 H new ATOM 0 HG2 GLN A 52 0.750 -3.463 -6.822 1.00 0.00 H new ATOM 0 HG3 GLN A 52 0.806 -4.501 -5.411 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -1.043 -5.417 -4.704 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -2.665 -4.936 -5.213 1.00 0.00 H new ATOM 801 N ARG A 53 2.653 -0.310 -3.453 1.00 0.00 N ATOM 802 CA ARG A 53 3.088 1.071 -3.275 1.00 0.00 C ATOM 803 C ARG A 53 4.608 1.178 -3.338 1.00 0.00 C ATOM 804 O ARG A 53 5.151 2.204 -3.750 1.00 0.00 O ATOM 805 CB ARG A 53 2.579 1.619 -1.940 1.00 0.00 C ATOM 806 CG ARG A 53 2.670 3.132 -1.830 1.00 0.00 C ATOM 807 CD ARG A 53 1.651 3.816 -2.726 1.00 0.00 C ATOM 808 NE ARG A 53 1.926 5.244 -2.873 1.00 0.00 N ATOM 809 CZ ARG A 53 2.957 5.734 -3.558 1.00 0.00 C ATOM 810 NH1 ARG A 53 3.813 4.916 -4.158 1.00 0.00 N ATOM 811 NH2 ARG A 53 3.133 7.045 -3.643 1.00 0.00 N ATOM 0 H ARG A 53 2.240 -0.733 -2.622 1.00 0.00 H new ATOM 0 HA ARG A 53 2.669 1.665 -4.087 1.00 0.00 H new ATOM 0 HB2 ARG A 53 1.541 1.315 -1.804 1.00 0.00 H new ATOM 0 HB3 ARG A 53 3.152 1.169 -1.130 1.00 0.00 H new ATOM 0 HG2 ARG A 53 2.507 3.433 -0.795 1.00 0.00 H new ATOM 0 HG3 ARG A 53 3.674 3.458 -2.103 1.00 0.00 H new ATOM 0 HD2 ARG A 53 1.655 3.343 -3.708 1.00 0.00 H new ATOM 0 HD3 ARG A 53 0.653 3.679 -2.310 1.00 0.00 H new ATOM 0 HE ARG A 53 1.291 5.904 -2.424 1.00 0.00 H new ATOM 0 HH11 ARG A 53 3.683 3.906 -4.096 1.00 0.00 H new ATOM 0 HH12 ARG A 53 4.601 5.297 -4.681 1.00 0.00 H new ATOM 0 HH21 ARG A 53 2.479 7.678 -3.184 1.00 0.00 H new ATOM 0 HH22 ARG A 53 3.923 7.421 -4.168 1.00 0.00 H new ATOM 825 N LEU A 54 5.290 0.114 -2.926 1.00 0.00 N ATOM 826 CA LEU A 54 6.749 0.090 -2.935 1.00 0.00 C ATOM 827 C LEU A 54 7.285 -0.028 -4.358 1.00 0.00 C ATOM 828 O LEU A 54 8.375 0.455 -4.663 1.00 0.00 O ATOM 829 CB LEU A 54 7.264 -1.073 -2.085 1.00 0.00 C ATOM 830 CG LEU A 54 7.538 -0.732 -0.619 1.00 0.00 C ATOM 831 CD1 LEU A 54 7.812 -1.996 0.181 1.00 0.00 C ATOM 832 CD2 LEU A 54 8.706 0.236 -0.506 1.00 0.00 C ATOM 0 H LEU A 54 4.856 -0.743 -2.582 1.00 0.00 H new ATOM 0 HA LEU A 54 7.105 1.029 -2.511 1.00 0.00 H new ATOM 0 HB2 LEU A 54 6.535 -1.882 -2.124 1.00 0.00 H new ATOM 0 HB3 LEU A 54 8.183 -1.451 -2.532 1.00 0.00 H new ATOM 0 HG LEU A 54 6.652 -0.250 -0.206 1.00 0.00 H new ATOM 0 HD11 LEU A 54 8.005 -1.734 1.221 1.00 0.00 H new ATOM 0 HD12 LEU A 54 6.946 -2.655 0.128 1.00 0.00 H new ATOM 0 HD13 LEU A 54 8.682 -2.506 -0.232 1.00 0.00 H new ATOM 0 HD21 LEU A 54 8.887 0.467 0.544 1.00 0.00 H new ATOM 0 HD22 LEU A 54 9.598 -0.219 -0.936 1.00 0.00 H new ATOM 0 HD23 LEU A 54 8.471 1.154 -1.045 1.00 0.00 H new ATOM 844 N ALA A 55 6.512 -0.674 -5.227 1.00 0.00 N ATOM 845 CA ALA A 55 6.912 -0.856 -6.618 1.00 0.00 C ATOM 846 C ALA A 55 7.164 0.485 -7.300 1.00 0.00 C ATOM 847 O ALA A 55 7.984 0.582 -8.214 1.00 0.00 O ATOM 848 CB ALA A 55 5.850 -1.642 -7.372 1.00 0.00 C ATOM 0 H ALA A 55 5.606 -1.080 -4.992 1.00 0.00 H new ATOM 0 HA ALA A 55 7.845 -1.419 -6.630 1.00 0.00 H new ATOM 0 HB1 ALA A 55 6.160 -1.771 -8.409 1.00 0.00 H new ATOM 0 HB2 ALA A 55 5.722 -2.620 -6.907 1.00 0.00 H new ATOM 0 HB3 ALA A 55 4.905 -1.099 -7.341 1.00 0.00 H new