USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=9 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 -31:sc= 0.019 USER MOD Single : A 12 GLN : amide:sc= -0.866 X(o=-0.87,f=-1) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= 0.498 K(o=0.5,f=-0.94) USER MOD Single : A 21 ASN : amide:sc=-0.00796 X(o=-0.008,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -3.78 K(o=-3.8,f=-5.7!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.00604 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 CYS SG : rot 67:sc= 0.164 USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.0595 USER MOD Single : A 45 GLN : amide:sc= -0.0706 K(o=-0.071,f=-0.88) USER MOD Single : A 46 THR OG1 : rot 80:sc= 1.2 USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=-0.084) USER MOD Single : A 48 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0312) USER MOD Single : A 51 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0705) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 94 N THR A 9 -11.506 3.504 0.321 1.00 0.00 N ATOM 95 CA THR A 9 -11.907 4.893 0.519 1.00 0.00 C ATOM 96 C THR A 9 -10.732 5.736 1.005 1.00 0.00 C ATOM 97 O THR A 9 -9.657 5.211 1.297 1.00 0.00 O ATOM 98 CB THR A 9 -13.057 4.975 1.524 1.00 0.00 C ATOM 99 OG1 THR A 9 -12.634 4.548 2.807 1.00 0.00 O ATOM 100 CG2 THR A 9 -14.255 4.137 1.133 1.00 0.00 C ATOM 0 HA THR A 9 -12.242 5.288 -0.440 1.00 0.00 H new ATOM 0 HB THR A 9 -13.356 6.023 1.535 1.00 0.00 H new ATOM 0 HG1 THR A 9 -11.931 3.872 2.711 1.00 0.00 H new ATOM 0 HG21 THR A 9 -15.034 4.241 1.889 1.00 0.00 H new ATOM 0 HG22 THR A 9 -14.637 4.475 0.170 1.00 0.00 H new ATOM 0 HG23 THR A 9 -13.959 3.091 1.059 1.00 0.00 H new ATOM 108 N GLU A 10 -10.943 7.045 1.087 1.00 0.00 N ATOM 109 CA GLU A 10 -9.902 7.961 1.536 1.00 0.00 C ATOM 110 C GLU A 10 -9.451 7.621 2.953 1.00 0.00 C ATOM 111 O GLU A 10 -8.276 7.771 3.293 1.00 0.00 O ATOM 112 CB GLU A 10 -10.407 9.404 1.483 1.00 0.00 C ATOM 113 CG GLU A 10 -11.710 9.621 2.234 1.00 0.00 C ATOM 114 CD GLU A 10 -12.121 11.080 2.279 1.00 0.00 C ATOM 115 OE1 GLU A 10 -12.155 11.721 1.208 1.00 0.00 O ATOM 116 OE2 GLU A 10 -12.408 11.582 3.386 1.00 0.00 O ATOM 0 H GLU A 10 -11.826 7.496 0.848 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.048 7.856 0.867 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.644 10.062 1.898 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.545 9.694 0.441 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.500 9.039 1.759 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.605 9.245 3.252 1.00 0.00 H new ATOM 123 N ASP A 11 -10.390 7.163 3.774 1.00 0.00 N ATOM 124 CA ASP A 11 -10.087 6.801 5.155 1.00 0.00 C ATOM 125 C ASP A 11 -9.090 5.648 5.207 1.00 0.00 C ATOM 126 O ASP A 11 -8.270 5.565 6.122 1.00 0.00 O ATOM 127 CB ASP A 11 -11.370 6.419 5.896 1.00 0.00 C ATOM 128 CG ASP A 11 -11.926 7.564 6.717 1.00 0.00 C ATOM 129 OD1 ASP A 11 -11.262 7.974 7.692 1.00 0.00 O ATOM 130 OD2 ASP A 11 -13.027 8.054 6.386 1.00 0.00 O ATOM 0 H ASP A 11 -11.366 7.034 3.508 1.00 0.00 H new ATOM 0 HA ASP A 11 -9.639 7.666 5.644 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -12.120 6.095 5.175 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -11.170 5.570 6.550 1.00 0.00 H new ATOM 135 N GLN A 12 -9.166 4.761 4.221 1.00 0.00 N ATOM 136 CA GLN A 12 -8.269 3.612 4.155 1.00 0.00 C ATOM 137 C GLN A 12 -6.930 4.003 3.538 1.00 0.00 C ATOM 138 O GLN A 12 -5.877 3.527 3.965 1.00 0.00 O ATOM 139 CB GLN A 12 -8.910 2.485 3.342 1.00 0.00 C ATOM 140 CG GLN A 12 -9.860 1.618 4.151 1.00 0.00 C ATOM 141 CD GLN A 12 -10.672 0.676 3.282 1.00 0.00 C ATOM 142 OE1 GLN A 12 -10.294 0.377 2.150 1.00 0.00 O ATOM 143 NE2 GLN A 12 -11.794 0.204 3.811 1.00 0.00 N ATOM 0 H GLN A 12 -9.839 4.815 3.456 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.091 3.261 5.172 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -9.452 2.918 2.501 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -8.124 1.856 2.924 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -9.289 1.037 4.875 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -10.536 2.258 4.718 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -12.068 0.479 4.754 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -12.382 -0.434 3.275 1.00 0.00 H new ATOM 152 N VAL A 13 -6.977 4.870 2.533 1.00 0.00 N ATOM 153 CA VAL A 13 -5.767 5.324 1.858 1.00 0.00 C ATOM 154 C VAL A 13 -4.970 6.277 2.743 1.00 0.00 C ATOM 155 O VAL A 13 -3.740 6.264 2.737 1.00 0.00 O ATOM 156 CB VAL A 13 -6.095 6.029 0.527 1.00 0.00 C ATOM 157 CG1 VAL A 13 -4.820 6.354 -0.236 1.00 0.00 C ATOM 158 CG2 VAL A 13 -7.025 5.170 -0.318 1.00 0.00 C ATOM 0 H VAL A 13 -7.840 5.273 2.168 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.168 4.437 1.651 1.00 0.00 H new ATOM 0 HB VAL A 13 -6.605 6.966 0.751 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.073 6.851 -1.172 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -4.193 7.012 0.366 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -4.279 5.432 -0.449 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -7.245 5.684 -1.254 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.544 4.216 -0.533 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.953 4.994 0.226 1.00 0.00 H new ATOM 168 N GLU A 14 -5.682 7.104 3.504 1.00 0.00 N ATOM 169 CA GLU A 14 -5.042 8.064 4.395 1.00 0.00 C ATOM 170 C GLU A 14 -4.208 7.350 5.453 1.00 0.00 C ATOM 171 O GLU A 14 -3.084 7.756 5.750 1.00 0.00 O ATOM 172 CB GLU A 14 -6.095 8.946 5.068 1.00 0.00 C ATOM 173 CG GLU A 14 -6.541 10.121 4.213 1.00 0.00 C ATOM 174 CD GLU A 14 -6.949 11.323 5.041 1.00 0.00 C ATOM 175 OE1 GLU A 14 -7.786 11.158 5.954 1.00 0.00 O ATOM 176 OE2 GLU A 14 -6.434 12.430 4.778 1.00 0.00 O ATOM 0 H GLU A 14 -6.702 7.128 3.521 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.380 8.692 3.799 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.964 8.336 5.314 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.694 9.323 6.008 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.731 10.405 3.542 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.380 9.813 3.588 1.00 0.00 H new ATOM 183 N ILE A 15 -4.766 6.286 6.021 1.00 0.00 N ATOM 184 CA ILE A 15 -4.072 5.515 7.047 1.00 0.00 C ATOM 185 C ILE A 15 -2.994 4.630 6.432 1.00 0.00 C ATOM 186 O ILE A 15 -1.953 4.387 7.041 1.00 0.00 O ATOM 187 CB ILE A 15 -5.051 4.633 7.845 1.00 0.00 C ATOM 188 CG1 ILE A 15 -6.246 5.462 8.322 1.00 0.00 C ATOM 189 CG2 ILE A 15 -4.341 3.990 9.027 1.00 0.00 C ATOM 190 CD1 ILE A 15 -7.415 4.623 8.788 1.00 0.00 C ATOM 0 H ILE A 15 -5.696 5.938 5.789 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.608 6.233 7.723 1.00 0.00 H new ATOM 0 HB ILE A 15 -5.419 3.842 7.192 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -5.926 6.110 9.138 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.575 6.111 7.510 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.046 3.370 9.581 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.520 3.371 8.665 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.948 4.767 9.682 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -8.225 5.276 9.112 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -7.761 3.994 7.968 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -7.102 3.993 9.621 1.00 0.00 H new ATOM 202 N LEU A 16 -3.251 4.149 5.219 1.00 0.00 N ATOM 203 CA LEU A 16 -2.303 3.290 4.520 1.00 0.00 C ATOM 204 C LEU A 16 -1.078 4.082 4.074 1.00 0.00 C ATOM 205 O LEU A 16 0.029 3.548 4.011 1.00 0.00 O ATOM 206 CB LEU A 16 -2.971 2.636 3.310 1.00 0.00 C ATOM 207 CG LEU A 16 -3.918 1.481 3.639 1.00 0.00 C ATOM 208 CD1 LEU A 16 -4.795 1.152 2.441 1.00 0.00 C ATOM 209 CD2 LEU A 16 -3.129 0.256 4.077 1.00 0.00 C ATOM 0 H LEU A 16 -4.108 4.340 4.700 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.978 2.512 5.211 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.528 3.398 2.765 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.194 2.269 2.639 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.564 1.787 4.462 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.462 0.328 2.694 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.386 2.027 2.171 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.167 0.865 1.598 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.818 -0.557 4.308 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.460 -0.052 3.274 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.544 0.498 4.964 1.00 0.00 H new ATOM 221 N GLU A 17 -1.284 5.358 3.766 1.00 0.00 N ATOM 222 CA GLU A 17 -0.196 6.224 3.327 1.00 0.00 C ATOM 223 C GLU A 17 0.574 6.778 4.522 1.00 0.00 C ATOM 224 O GLU A 17 1.794 6.930 4.471 1.00 0.00 O ATOM 225 CB GLU A 17 -0.743 7.373 2.476 1.00 0.00 C ATOM 226 CG GLU A 17 -0.457 7.220 0.991 1.00 0.00 C ATOM 227 CD GLU A 17 -0.460 8.547 0.258 1.00 0.00 C ATOM 228 OE1 GLU A 17 0.239 9.478 0.711 1.00 0.00 O ATOM 229 OE2 GLU A 17 -1.162 8.657 -0.769 1.00 0.00 O ATOM 0 H GLU A 17 -2.195 5.815 3.812 1.00 0.00 H new ATOM 0 HA GLU A 17 0.489 5.629 2.723 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.821 7.443 2.625 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.311 8.311 2.826 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.512 6.738 0.859 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.204 6.562 0.547 1.00 0.00 H new ATOM 236 N TYR A 18 -0.149 7.078 5.596 1.00 0.00 N ATOM 237 CA TYR A 18 0.465 7.614 6.806 1.00 0.00 C ATOM 238 C TYR A 18 1.415 6.598 7.430 1.00 0.00 C ATOM 239 O TYR A 18 2.408 6.965 8.058 1.00 0.00 O ATOM 240 CB TYR A 18 -0.613 8.010 7.816 1.00 0.00 C ATOM 241 CG TYR A 18 -0.059 8.598 9.096 1.00 0.00 C ATOM 242 CD1 TYR A 18 0.550 7.788 10.046 1.00 0.00 C ATOM 243 CD2 TYR A 18 -0.146 9.960 9.351 1.00 0.00 C ATOM 244 CE1 TYR A 18 1.058 8.321 11.216 1.00 0.00 C ATOM 245 CE2 TYR A 18 0.359 10.500 10.518 1.00 0.00 C ATOM 246 CZ TYR A 18 0.959 9.677 11.447 1.00 0.00 C ATOM 247 OH TYR A 18 1.463 10.211 12.611 1.00 0.00 O ATOM 0 H TYR A 18 -1.160 6.959 5.653 1.00 0.00 H new ATOM 0 HA TYR A 18 1.039 8.499 6.532 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.283 8.735 7.354 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.211 7.132 8.059 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.628 6.726 9.868 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.616 10.608 8.626 1.00 0.00 H new ATOM 0 HE1 TYR A 18 1.530 7.679 11.945 1.00 0.00 H new ATOM 0 HE2 TYR A 18 0.284 11.562 10.702 1.00 0.00 H new ATOM 0 HH TYR A 18 1.314 11.180 12.618 1.00 0.00 H new ATOM 257 N ASN A 19 1.105 5.317 7.253 1.00 0.00 N ATOM 258 CA ASN A 19 1.933 4.248 7.799 1.00 0.00 C ATOM 259 C ASN A 19 2.962 3.768 6.776 1.00 0.00 C ATOM 260 O ASN A 19 3.532 2.686 6.918 1.00 0.00 O ATOM 261 CB ASN A 19 1.059 3.075 8.243 1.00 0.00 C ATOM 262 CG ASN A 19 0.322 3.361 9.538 1.00 0.00 C ATOM 263 OD1 ASN A 19 0.820 3.074 10.626 1.00 0.00 O ATOM 264 ND2 ASN A 19 -0.873 3.931 9.425 1.00 0.00 N ATOM 0 H ASN A 19 0.287 4.995 6.736 1.00 0.00 H new ATOM 0 HA ASN A 19 2.467 4.647 8.662 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.336 2.847 7.460 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.681 2.189 8.370 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.416 4.148 10.261 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.248 4.152 8.502 1.00 0.00 H new ATOM 271 N PHE A 20 3.196 4.577 5.746 1.00 0.00 N ATOM 272 CA PHE A 20 4.157 4.228 4.704 1.00 0.00 C ATOM 273 C PHE A 20 5.316 5.220 4.670 1.00 0.00 C ATOM 274 O PHE A 20 6.432 4.869 4.286 1.00 0.00 O ATOM 275 CB PHE A 20 3.464 4.191 3.340 1.00 0.00 C ATOM 276 CG PHE A 20 4.310 3.591 2.254 1.00 0.00 C ATOM 277 CD1 PHE A 20 4.417 2.216 2.120 1.00 0.00 C ATOM 278 CD2 PHE A 20 4.997 4.402 1.364 1.00 0.00 C ATOM 279 CE1 PHE A 20 5.194 1.660 1.121 1.00 0.00 C ATOM 280 CE2 PHE A 20 5.776 3.852 0.363 1.00 0.00 C ATOM 281 CZ PHE A 20 5.874 2.480 0.241 1.00 0.00 C ATOM 0 H PHE A 20 2.735 5.477 5.611 1.00 0.00 H new ATOM 0 HA PHE A 20 4.558 3.241 4.932 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.539 3.620 3.427 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.187 5.206 3.055 1.00 0.00 H new ATOM 0 HD1 PHE A 20 3.887 1.571 2.805 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.923 5.476 1.454 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.269 0.587 1.028 1.00 0.00 H new ATOM 0 HE2 PHE A 20 6.307 4.495 -0.323 1.00 0.00 H new ATOM 0 HZ PHE A 20 6.481 2.049 -0.541 1.00 0.00 H new ATOM 291 N ASN A 21 5.046 6.460 5.068 1.00 0.00 N ATOM 292 CA ASN A 21 6.071 7.500 5.075 1.00 0.00 C ATOM 293 C ASN A 21 6.290 8.055 6.480 1.00 0.00 C ATOM 294 O ASN A 21 7.413 8.386 6.857 1.00 0.00 O ATOM 295 CB ASN A 21 5.678 8.633 4.125 1.00 0.00 C ATOM 296 CG ASN A 21 5.470 8.149 2.704 1.00 0.00 C ATOM 297 OD1 ASN A 21 6.393 8.164 1.889 1.00 0.00 O ATOM 298 ND2 ASN A 21 4.252 7.716 2.399 1.00 0.00 N ATOM 0 H ASN A 21 4.129 6.769 5.389 1.00 0.00 H new ATOM 0 HA ASN A 21 7.005 7.051 4.737 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.762 9.103 4.484 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.454 9.398 4.135 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.052 7.378 1.458 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.517 7.721 3.106 1.00 0.00 H new ATOM 305 N LYS A 22 5.211 8.161 7.249 1.00 0.00 N ATOM 306 CA LYS A 22 5.292 8.686 8.609 1.00 0.00 C ATOM 307 C LYS A 22 5.407 7.561 9.635 1.00 0.00 C ATOM 308 O LYS A 22 5.062 7.741 10.804 1.00 0.00 O ATOM 309 CB LYS A 22 4.066 9.547 8.918 1.00 0.00 C ATOM 310 CG LYS A 22 3.837 10.664 7.912 1.00 0.00 C ATOM 311 CD LYS A 22 2.704 10.329 6.955 1.00 0.00 C ATOM 312 CE LYS A 22 2.328 11.527 6.097 1.00 0.00 C ATOM 313 NZ LYS A 22 1.250 12.342 6.722 1.00 0.00 N ATOM 0 H LYS A 22 4.272 7.891 6.955 1.00 0.00 H new ATOM 0 HA LYS A 22 6.191 9.299 8.675 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.183 8.909 8.947 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.179 9.981 9.911 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.607 11.589 8.440 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.752 10.839 7.347 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.001 9.499 6.313 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.834 9.998 7.521 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.208 12.150 5.938 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.000 11.182 5.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.023 13.149 6.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.401 11.755 6.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.572 12.693 7.647 1.00 0.00 H new ATOM 327 N VAL A 23 5.895 6.404 9.198 1.00 0.00 N ATOM 328 CA VAL A 23 6.054 5.259 10.088 1.00 0.00 C ATOM 329 C VAL A 23 7.129 4.307 9.571 1.00 0.00 C ATOM 330 O VAL A 23 8.203 4.191 10.159 1.00 0.00 O ATOM 331 CB VAL A 23 4.731 4.485 10.256 1.00 0.00 C ATOM 332 CG1 VAL A 23 4.901 3.336 11.239 1.00 0.00 C ATOM 333 CG2 VAL A 23 3.618 5.419 10.708 1.00 0.00 C ATOM 0 H VAL A 23 6.187 6.235 8.235 1.00 0.00 H new ATOM 0 HA VAL A 23 6.357 5.653 11.058 1.00 0.00 H new ATOM 0 HB VAL A 23 4.455 4.067 9.288 1.00 0.00 H new ATOM 0 HG11 VAL A 23 3.956 2.803 11.343 1.00 0.00 H new ATOM 0 HG12 VAL A 23 5.665 2.651 10.870 1.00 0.00 H new ATOM 0 HG13 VAL A 23 5.204 3.729 12.209 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.693 4.854 10.821 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.887 5.870 11.663 1.00 0.00 H new ATOM 0 HG23 VAL A 23 3.476 6.203 9.964 1.00 0.00 H new ATOM 343 N ASN A 24 6.831 3.629 8.467 1.00 0.00 N ATOM 344 CA ASN A 24 7.772 2.687 7.873 1.00 0.00 C ATOM 345 C ASN A 24 7.233 2.137 6.557 1.00 0.00 C ATOM 346 O ASN A 24 6.048 2.273 6.257 1.00 0.00 O ATOM 347 CB ASN A 24 8.053 1.537 8.842 1.00 0.00 C ATOM 348 CG ASN A 24 6.782 0.905 9.371 1.00 0.00 C ATOM 349 OD1 ASN A 24 5.772 0.836 8.671 1.00 0.00 O ATOM 350 ND2 ASN A 24 6.825 0.440 10.615 1.00 0.00 N ATOM 0 H ASN A 24 5.946 3.714 7.967 1.00 0.00 H new ATOM 0 HA ASN A 24 8.702 3.219 7.670 1.00 0.00 H new ATOM 0 HB2 ASN A 24 8.650 0.778 8.337 1.00 0.00 H new ATOM 0 HB3 ASN A 24 8.647 1.906 9.678 1.00 0.00 H new ATOM 0 HD21 ASN A 24 5.999 0.005 11.026 1.00 0.00 H new ATOM 0 HD22 ASN A 24 7.684 0.518 11.159 1.00 0.00 H new ATOM 357 N LYS A 25 8.111 1.518 5.776 1.00 0.00 N ATOM 358 CA LYS A 25 7.723 0.947 4.491 1.00 0.00 C ATOM 359 C LYS A 25 7.647 -0.574 4.571 1.00 0.00 C ATOM 360 O LYS A 25 6.838 -1.202 3.887 1.00 0.00 O ATOM 361 CB LYS A 25 8.715 1.363 3.404 1.00 0.00 C ATOM 362 CG LYS A 25 8.579 2.817 2.982 1.00 0.00 C ATOM 363 CD LYS A 25 9.288 3.747 3.953 1.00 0.00 C ATOM 364 CE LYS A 25 9.890 4.945 3.237 1.00 0.00 C ATOM 365 NZ LYS A 25 10.308 6.011 4.190 1.00 0.00 N ATOM 0 H LYS A 25 9.097 1.399 6.010 1.00 0.00 H new ATOM 0 HA LYS A 25 6.734 1.329 4.237 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.729 1.191 3.764 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.574 0.725 2.531 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.994 2.947 1.983 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.524 3.084 2.926 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.583 4.091 4.710 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.074 3.200 4.474 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.752 4.623 2.652 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.162 5.351 2.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.713 6.810 3.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.481 6.337 4.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.022 5.631 4.844 1.00 0.00 H new ATOM 379 N HIS A 26 8.495 -1.161 5.410 1.00 0.00 N ATOM 380 CA HIS A 26 8.524 -2.609 5.578 1.00 0.00 C ATOM 381 C HIS A 26 8.218 -2.996 7.024 1.00 0.00 C ATOM 382 O HIS A 26 9.062 -3.569 7.715 1.00 0.00 O ATOM 383 CB HIS A 26 9.888 -3.163 5.164 1.00 0.00 C ATOM 384 CG HIS A 26 10.026 -3.371 3.687 1.00 0.00 C ATOM 385 ND1 HIS A 26 9.987 -4.616 3.096 1.00 0.00 N ATOM 386 CD2 HIS A 26 10.201 -2.484 2.680 1.00 0.00 C ATOM 387 CE1 HIS A 26 10.133 -4.486 1.789 1.00 0.00 C ATOM 388 NE2 HIS A 26 10.264 -3.203 1.512 1.00 0.00 N ATOM 0 H HIS A 26 9.171 -0.656 5.984 1.00 0.00 H new ATOM 0 HA HIS A 26 7.756 -3.041 4.937 1.00 0.00 H new ATOM 0 HB2 HIS A 26 10.667 -2.478 5.501 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.056 -4.112 5.674 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.277 -1.411 2.777 1.00 0.00 H new ATOM 0 HE1 HIS A 26 10.143 -5.292 1.071 1.00 0.00 H new ATOM 0 HE2 HIS A 26 10.392 -2.809 0.580 1.00 0.00 H new ATOM 397 N PRO A 27 7.000 -2.688 7.502 1.00 0.00 N ATOM 398 CA PRO A 27 6.585 -3.006 8.872 1.00 0.00 C ATOM 399 C PRO A 27 6.324 -4.496 9.067 1.00 0.00 C ATOM 400 O PRO A 27 6.110 -5.230 8.103 1.00 0.00 O ATOM 401 CB PRO A 27 5.291 -2.211 9.041 1.00 0.00 C ATOM 402 CG PRO A 27 4.741 -2.090 7.662 1.00 0.00 C ATOM 403 CD PRO A 27 5.933 -2.005 6.745 1.00 0.00 C ATOM 0 HA PRO A 27 7.355 -2.755 9.601 1.00 0.00 H new ATOM 0 HB2 PRO A 27 4.593 -2.725 9.702 1.00 0.00 H new ATOM 0 HB3 PRO A 27 5.482 -1.231 9.479 1.00 0.00 H new ATOM 0 HG2 PRO A 27 4.118 -2.949 7.414 1.00 0.00 H new ATOM 0 HG3 PRO A 27 4.113 -1.204 7.569 1.00 0.00 H new ATOM 0 HD2 PRO A 27 5.741 -2.496 5.791 1.00 0.00 H new ATOM 0 HD3 PRO A 27 6.197 -0.971 6.524 1.00 0.00 H new ATOM 411 N ASP A 28 6.343 -4.935 10.321 1.00 0.00 N ATOM 412 CA ASP A 28 6.106 -6.337 10.644 1.00 0.00 C ATOM 413 C ASP A 28 4.632 -6.577 10.963 1.00 0.00 C ATOM 414 O ASP A 28 3.860 -5.629 11.109 1.00 0.00 O ATOM 415 CB ASP A 28 6.975 -6.766 11.831 1.00 0.00 C ATOM 416 CG ASP A 28 8.370 -6.174 11.777 1.00 0.00 C ATOM 417 OD1 ASP A 28 8.535 -5.004 12.185 1.00 0.00 O ATOM 418 OD2 ASP A 28 9.298 -6.879 11.328 1.00 0.00 O ATOM 0 H ASP A 28 6.520 -4.340 11.130 1.00 0.00 H new ATOM 0 HA ASP A 28 6.375 -6.936 9.774 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.491 -6.462 12.759 1.00 0.00 H new ATOM 0 HB3 ASP A 28 7.046 -7.853 11.850 1.00 0.00 H new ATOM 423 N PRO A 29 4.219 -7.851 11.076 1.00 0.00 N ATOM 424 CA PRO A 29 2.827 -8.205 11.378 1.00 0.00 C ATOM 425 C PRO A 29 2.322 -7.529 12.649 1.00 0.00 C ATOM 426 O PRO A 29 1.120 -7.326 12.818 1.00 0.00 O ATOM 427 CB PRO A 29 2.875 -9.725 11.560 1.00 0.00 C ATOM 428 CG PRO A 29 4.072 -10.161 10.789 1.00 0.00 C ATOM 429 CD PRO A 29 5.070 -9.044 10.917 1.00 0.00 C ATOM 0 HA PRO A 29 2.144 -7.881 10.593 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.962 -9.995 12.612 1.00 0.00 H new ATOM 0 HB3 PRO A 29 1.968 -10.198 11.184 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.475 -11.093 11.186 1.00 0.00 H new ATOM 0 HG3 PRO A 29 3.820 -10.342 9.744 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.727 -9.187 11.775 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.707 -8.970 10.036 1.00 0.00 H new ATOM 437 N THR A 30 3.246 -7.183 13.539 1.00 0.00 N ATOM 438 CA THR A 30 2.891 -6.530 14.794 1.00 0.00 C ATOM 439 C THR A 30 2.292 -5.150 14.536 1.00 0.00 C ATOM 440 O THR A 30 1.256 -4.798 15.099 1.00 0.00 O ATOM 441 CB THR A 30 4.121 -6.404 15.695 1.00 0.00 C ATOM 442 OG1 THR A 30 4.911 -7.578 15.630 1.00 0.00 O ATOM 443 CG2 THR A 30 3.776 -6.162 17.147 1.00 0.00 C ATOM 0 H THR A 30 4.246 -7.344 13.415 1.00 0.00 H new ATOM 0 HA THR A 30 2.144 -7.145 15.296 1.00 0.00 H new ATOM 0 HB THR A 30 4.668 -5.539 15.320 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.694 -7.478 16.211 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.693 -6.082 17.731 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.208 -5.236 17.237 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.178 -6.993 17.522 1.00 0.00 H new ATOM 451 N THR A 31 2.950 -4.376 13.679 1.00 0.00 N ATOM 452 CA THR A 31 2.481 -3.036 13.346 1.00 0.00 C ATOM 453 C THR A 31 1.320 -3.096 12.358 1.00 0.00 C ATOM 454 O THR A 31 0.393 -2.290 12.424 1.00 0.00 O ATOM 455 CB THR A 31 3.622 -2.204 12.759 1.00 0.00 C ATOM 456 OG1 THR A 31 4.771 -2.275 13.585 1.00 0.00 O ATOM 457 CG2 THR A 31 3.270 -0.742 12.587 1.00 0.00 C ATOM 0 H THR A 31 3.808 -4.653 13.203 1.00 0.00 H new ATOM 0 HA THR A 31 2.131 -2.563 14.263 1.00 0.00 H new ATOM 0 HB THR A 31 3.815 -2.633 11.776 1.00 0.00 H new ATOM 0 HG1 THR A 31 5.490 -1.738 13.192 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.123 -0.209 12.167 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.417 -0.650 11.914 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.016 -0.312 13.556 1.00 0.00 H new ATOM 465 N LEU A 32 1.378 -4.059 11.443 1.00 0.00 N ATOM 466 CA LEU A 32 0.331 -4.225 10.440 1.00 0.00 C ATOM 467 C LEU A 32 -1.021 -4.473 11.102 1.00 0.00 C ATOM 468 O LEU A 32 -2.056 -4.026 10.608 1.00 0.00 O ATOM 469 CB LEU A 32 0.673 -5.385 9.503 1.00 0.00 C ATOM 470 CG LEU A 32 0.241 -5.192 8.049 1.00 0.00 C ATOM 471 CD1 LEU A 32 1.020 -4.054 7.408 1.00 0.00 C ATOM 472 CD2 LEU A 32 0.430 -6.480 7.261 1.00 0.00 C ATOM 0 H LEU A 32 2.138 -4.736 11.375 1.00 0.00 H new ATOM 0 HA LEU A 32 0.268 -3.304 9.860 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.751 -5.546 9.527 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.206 -6.292 9.887 1.00 0.00 H new ATOM 0 HG LEU A 32 -0.818 -4.934 8.036 1.00 0.00 H new ATOM 0 HD11 LEU A 32 0.699 -3.931 6.373 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.834 -3.131 7.958 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.085 -4.283 7.433 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.117 -6.324 6.228 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.481 -6.769 7.282 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.173 -7.271 7.707 1.00 0.00 H new ATOM 484 N CYS A 33 -1.003 -5.186 12.224 1.00 0.00 N ATOM 485 CA CYS A 33 -2.228 -5.492 12.954 1.00 0.00 C ATOM 486 C CYS A 33 -2.919 -4.214 13.416 1.00 0.00 C ATOM 487 O CYS A 33 -4.147 -4.122 13.405 1.00 0.00 O ATOM 488 CB CYS A 33 -1.919 -6.383 14.159 1.00 0.00 C ATOM 489 SG CYS A 33 -3.211 -7.589 14.536 1.00 0.00 S ATOM 0 H CYS A 33 -0.154 -5.562 12.647 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.900 -6.024 12.280 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.985 -6.913 13.975 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.760 -5.751 15.033 1.00 0.00 H new ATOM 0 HG CYS A 33 -3.286 -8.460 13.574 1.00 0.00 H new ATOM 495 N LEU A 34 -2.123 -3.230 13.822 1.00 0.00 N ATOM 496 CA LEU A 34 -2.660 -1.956 14.288 1.00 0.00 C ATOM 497 C LEU A 34 -3.305 -1.184 13.141 1.00 0.00 C ATOM 498 O LEU A 34 -4.339 -0.539 13.318 1.00 0.00 O ATOM 499 CB LEU A 34 -1.553 -1.115 14.925 1.00 0.00 C ATOM 500 CG LEU A 34 -0.806 -1.790 16.076 1.00 0.00 C ATOM 501 CD1 LEU A 34 0.330 -0.906 16.566 1.00 0.00 C ATOM 502 CD2 LEU A 34 -1.763 -2.112 17.214 1.00 0.00 C ATOM 0 H LEU A 34 -1.105 -3.290 13.838 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.425 -2.165 15.036 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.832 -0.846 14.153 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.989 -0.186 15.291 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.379 -2.724 15.710 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.850 -1.403 17.385 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.029 -0.725 15.749 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.073 0.044 16.916 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.215 -2.592 18.025 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.218 -1.191 17.579 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -2.542 -2.784 16.855 1.00 0.00 H new ATOM 514 N ILE A 35 -2.687 -1.254 11.967 1.00 0.00 N ATOM 515 CA ILE A 35 -3.200 -0.562 10.791 1.00 0.00 C ATOM 516 C ILE A 35 -4.453 -1.246 10.254 1.00 0.00 C ATOM 517 O ILE A 35 -5.334 -0.597 9.691 1.00 0.00 O ATOM 518 CB ILE A 35 -2.144 -0.495 9.671 1.00 0.00 C ATOM 519 CG1 ILE A 35 -0.820 0.041 10.218 1.00 0.00 C ATOM 520 CG2 ILE A 35 -2.640 0.373 8.524 1.00 0.00 C ATOM 521 CD1 ILE A 35 0.381 -0.354 9.388 1.00 0.00 C ATOM 0 H ILE A 35 -1.830 -1.783 11.805 1.00 0.00 H new ATOM 0 HA ILE A 35 -3.449 0.452 11.105 1.00 0.00 H new ATOM 0 HB ILE A 35 -1.977 -1.503 9.291 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.872 1.128 10.272 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.683 -0.323 11.236 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -1.882 0.410 7.741 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -3.560 -0.050 8.119 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -2.834 1.382 8.889 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.284 0.061 9.835 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.459 -1.441 9.355 1.00 0.00 H new ATOM 0 HD13 ILE A 35 0.267 0.033 8.375 1.00 0.00 H new ATOM 533 N ALA A 36 -4.525 -2.561 10.433 1.00 0.00 N ATOM 534 CA ALA A 36 -5.670 -3.334 9.966 1.00 0.00 C ATOM 535 C ALA A 36 -6.944 -2.924 10.698 1.00 0.00 C ATOM 536 O ALA A 36 -7.987 -2.715 10.080 1.00 0.00 O ATOM 537 CB ALA A 36 -5.409 -4.822 10.147 1.00 0.00 C ATOM 0 H ALA A 36 -3.804 -3.113 10.898 1.00 0.00 H new ATOM 0 HA ALA A 36 -5.810 -3.127 8.905 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -6.271 -5.388 9.795 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -4.527 -5.109 9.574 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -5.241 -5.036 11.202 1.00 0.00 H new ATOM 543 N ALA A 37 -6.851 -2.811 12.019 1.00 0.00 N ATOM 544 CA ALA A 37 -7.995 -2.427 12.835 1.00 0.00 C ATOM 545 C ALA A 37 -8.312 -0.944 12.674 1.00 0.00 C ATOM 546 O ALA A 37 -9.468 -0.532 12.770 1.00 0.00 O ATOM 547 CB ALA A 37 -7.735 -2.756 14.298 1.00 0.00 C ATOM 0 H ALA A 37 -5.995 -2.980 12.546 1.00 0.00 H new ATOM 0 HA ALA A 37 -8.860 -2.996 12.494 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -8.598 -2.464 14.896 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -7.565 -3.827 14.405 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -6.855 -2.213 14.642 1.00 0.00 H new ATOM 553 N GLU A 38 -7.277 -0.146 12.429 1.00 0.00 N ATOM 554 CA GLU A 38 -7.447 1.292 12.253 1.00 0.00 C ATOM 555 C GLU A 38 -8.278 1.595 11.011 1.00 0.00 C ATOM 556 O GLU A 38 -9.361 2.172 11.101 1.00 0.00 O ATOM 557 CB GLU A 38 -6.083 1.978 12.150 1.00 0.00 C ATOM 558 CG GLU A 38 -6.028 3.329 12.845 1.00 0.00 C ATOM 559 CD GLU A 38 -4.615 3.868 12.960 1.00 0.00 C ATOM 560 OE1 GLU A 38 -3.929 3.531 13.948 1.00 0.00 O ATOM 561 OE2 GLU A 38 -4.194 4.628 12.062 1.00 0.00 O ATOM 0 H GLU A 38 -6.313 -0.470 12.348 1.00 0.00 H new ATOM 0 HA GLU A 38 -7.976 1.679 13.123 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.324 1.326 12.581 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.830 2.109 11.098 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.641 4.042 12.294 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.461 3.239 13.841 1.00 0.00 H new ATOM 568 N ALA A 39 -7.763 1.201 9.851 1.00 0.00 N ATOM 569 CA ALA A 39 -8.456 1.430 8.590 1.00 0.00 C ATOM 570 C ALA A 39 -9.728 0.592 8.503 1.00 0.00 C ATOM 571 O ALA A 39 -10.721 1.012 7.909 1.00 0.00 O ATOM 572 CB ALA A 39 -7.537 1.119 7.418 1.00 0.00 C ATOM 0 H ALA A 39 -6.868 0.721 9.759 1.00 0.00 H new ATOM 0 HA ALA A 39 -8.740 2.481 8.546 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.068 1.295 6.483 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -6.659 1.763 7.463 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -7.225 0.076 7.467 1.00 0.00 H new ATOM 578 N GLY A 40 -9.691 -0.595 9.099 1.00 0.00 N ATOM 579 CA GLY A 40 -10.846 -1.473 9.078 1.00 0.00 C ATOM 580 C GLY A 40 -10.664 -2.649 8.140 1.00 0.00 C ATOM 581 O GLY A 40 -11.636 -3.178 7.600 1.00 0.00 O ATOM 0 H GLY A 40 -8.881 -0.965 9.597 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -11.036 -1.842 10.086 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -11.725 -0.904 8.776 1.00 0.00 H new ATOM 585 N LEU A 41 -9.415 -3.061 7.944 1.00 0.00 N ATOM 586 CA LEU A 41 -9.109 -4.183 7.064 1.00 0.00 C ATOM 587 C LEU A 41 -8.237 -5.212 7.778 1.00 0.00 C ATOM 588 O LEU A 41 -8.008 -5.117 8.984 1.00 0.00 O ATOM 589 CB LEU A 41 -8.403 -3.689 5.801 1.00 0.00 C ATOM 590 CG LEU A 41 -9.085 -2.515 5.095 1.00 0.00 C ATOM 591 CD1 LEU A 41 -8.190 -1.961 3.998 1.00 0.00 C ATOM 592 CD2 LEU A 41 -10.429 -2.943 4.526 1.00 0.00 C ATOM 0 H LEU A 41 -8.599 -2.635 8.383 1.00 0.00 H new ATOM 0 HA LEU A 41 -10.048 -4.660 6.784 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -7.387 -3.395 6.063 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -8.324 -4.519 5.099 1.00 0.00 H new ATOM 0 HG LEU A 41 -9.259 -1.726 5.827 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -8.691 -1.127 3.506 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -7.252 -1.616 4.433 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -7.985 -2.743 3.267 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -10.900 -2.096 4.028 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -10.280 -3.749 3.808 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -11.072 -3.291 5.334 1.00 0.00 H new ATOM 604 N THR A 42 -7.753 -6.193 7.026 1.00 0.00 N ATOM 605 CA THR A 42 -6.907 -7.240 7.585 1.00 0.00 C ATOM 606 C THR A 42 -5.450 -7.035 7.183 1.00 0.00 C ATOM 607 O THR A 42 -5.145 -6.219 6.314 1.00 0.00 O ATOM 608 CB THR A 42 -7.388 -8.616 7.123 1.00 0.00 C ATOM 609 OG1 THR A 42 -7.180 -8.779 5.732 1.00 0.00 O ATOM 610 CG2 THR A 42 -8.854 -8.862 7.401 1.00 0.00 C ATOM 0 H THR A 42 -7.932 -6.285 6.026 1.00 0.00 H new ATOM 0 HA THR A 42 -6.976 -7.186 8.671 1.00 0.00 H new ATOM 0 HB THR A 42 -6.802 -9.334 7.696 1.00 0.00 H new ATOM 0 HG1 THR A 42 -7.492 -9.666 5.456 1.00 0.00 H new ATOM 0 HG21 THR A 42 -9.129 -9.856 7.048 1.00 0.00 H new ATOM 0 HG22 THR A 42 -9.037 -8.794 8.473 1.00 0.00 H new ATOM 0 HG23 THR A 42 -9.453 -8.114 6.882 1.00 0.00 H new ATOM 618 N GLU A 43 -4.555 -7.781 7.822 1.00 0.00 N ATOM 619 CA GLU A 43 -3.129 -7.682 7.531 1.00 0.00 C ATOM 620 C GLU A 43 -2.831 -8.120 6.101 1.00 0.00 C ATOM 621 O GLU A 43 -1.982 -7.537 5.427 1.00 0.00 O ATOM 622 CB GLU A 43 -2.326 -8.535 8.515 1.00 0.00 C ATOM 623 CG GLU A 43 -1.934 -7.796 9.784 1.00 0.00 C ATOM 624 CD GLU A 43 -2.718 -8.260 10.995 1.00 0.00 C ATOM 625 OE1 GLU A 43 -3.964 -8.302 10.917 1.00 0.00 O ATOM 626 OE2 GLU A 43 -2.085 -8.584 12.023 1.00 0.00 O ATOM 0 H GLU A 43 -4.792 -8.461 8.545 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.835 -6.638 7.640 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -2.912 -9.414 8.783 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -1.423 -8.893 8.020 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -0.869 -7.939 9.969 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -2.092 -6.727 9.641 1.00 0.00 H new ATOM 633 N GLU A 44 -3.534 -9.151 5.644 1.00 0.00 N ATOM 634 CA GLU A 44 -3.344 -9.669 4.294 1.00 0.00 C ATOM 635 C GLU A 44 -3.631 -8.592 3.250 1.00 0.00 C ATOM 636 O GLU A 44 -2.793 -8.301 2.398 1.00 0.00 O ATOM 637 CB GLU A 44 -4.247 -10.882 4.059 1.00 0.00 C ATOM 638 CG GLU A 44 -3.490 -12.131 3.642 1.00 0.00 C ATOM 639 CD GLU A 44 -3.363 -13.140 4.768 1.00 0.00 C ATOM 640 OE1 GLU A 44 -2.966 -12.738 5.883 1.00 0.00 O ATOM 641 OE2 GLU A 44 -3.660 -14.330 4.536 1.00 0.00 O ATOM 0 H GLU A 44 -4.241 -9.645 6.189 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.303 -9.976 4.193 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.804 -11.092 4.972 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -4.978 -10.636 3.289 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -4.000 -12.596 2.798 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -2.495 -11.850 3.297 1.00 0.00 H new ATOM 648 N GLN A 45 -4.822 -8.006 3.323 1.00 0.00 N ATOM 649 CA GLN A 45 -5.222 -6.964 2.385 1.00 0.00 C ATOM 650 C GLN A 45 -4.253 -5.786 2.430 1.00 0.00 C ATOM 651 O GLN A 45 -3.980 -5.155 1.408 1.00 0.00 O ATOM 652 CB GLN A 45 -6.640 -6.483 2.697 1.00 0.00 C ATOM 653 CG GLN A 45 -7.702 -7.552 2.497 1.00 0.00 C ATOM 654 CD GLN A 45 -9.075 -6.968 2.230 1.00 0.00 C ATOM 655 OE1 GLN A 45 -9.211 -5.973 1.518 1.00 0.00 O ATOM 656 NE2 GLN A 45 -10.102 -7.584 2.803 1.00 0.00 N ATOM 0 H GLN A 45 -5.527 -8.236 4.023 1.00 0.00 H new ATOM 0 HA GLN A 45 -5.202 -7.389 1.382 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -6.678 -6.134 3.729 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -6.873 -5.628 2.062 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -7.415 -8.192 1.663 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -7.747 -8.185 3.383 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -9.943 -8.406 3.386 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -11.050 -7.235 2.661 1.00 0.00 H new ATOM 665 N THR A 46 -3.737 -5.494 3.619 1.00 0.00 N ATOM 666 CA THR A 46 -2.800 -4.391 3.796 1.00 0.00 C ATOM 667 C THR A 46 -1.401 -4.782 3.331 1.00 0.00 C ATOM 668 O THR A 46 -0.627 -3.936 2.882 1.00 0.00 O ATOM 669 CB THR A 46 -2.761 -3.959 5.263 1.00 0.00 C ATOM 670 OG1 THR A 46 -4.069 -3.728 5.753 1.00 0.00 O ATOM 671 CG2 THR A 46 -1.956 -2.697 5.494 1.00 0.00 C ATOM 0 H THR A 46 -3.952 -6.006 4.475 1.00 0.00 H new ATOM 0 HA THR A 46 -3.143 -3.555 3.186 1.00 0.00 H new ATOM 0 HB THR A 46 -2.280 -4.781 5.793 1.00 0.00 H new ATOM 0 HG1 THR A 46 -4.489 -4.584 5.981 1.00 0.00 H new ATOM 0 HG21 THR A 46 -1.969 -2.446 6.555 1.00 0.00 H new ATOM 0 HG22 THR A 46 -0.927 -2.858 5.172 1.00 0.00 H new ATOM 0 HG23 THR A 46 -2.392 -1.878 4.922 1.00 0.00 H new ATOM 679 N GLN A 47 -1.082 -6.067 3.441 1.00 0.00 N ATOM 680 CA GLN A 47 0.226 -6.567 3.033 1.00 0.00 C ATOM 681 C GLN A 47 0.457 -6.340 1.542 1.00 0.00 C ATOM 682 O GLN A 47 1.591 -6.151 1.101 1.00 0.00 O ATOM 683 CB GLN A 47 0.351 -8.057 3.358 1.00 0.00 C ATOM 684 CG GLN A 47 1.785 -8.513 3.577 1.00 0.00 C ATOM 685 CD GLN A 47 1.868 -9.891 4.205 1.00 0.00 C ATOM 686 OE1 GLN A 47 1.268 -10.148 5.247 1.00 0.00 O ATOM 687 NE2 GLN A 47 2.616 -10.785 3.570 1.00 0.00 N ATOM 0 H GLN A 47 -1.711 -6.781 3.809 1.00 0.00 H new ATOM 0 HA GLN A 47 0.985 -6.016 3.588 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -0.232 -8.275 4.253 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -0.085 -8.636 2.544 1.00 0.00 H new ATOM 0 HG2 GLN A 47 2.310 -8.521 2.622 1.00 0.00 H new ATOM 0 HG3 GLN A 47 2.297 -7.794 4.217 1.00 0.00 H new ATOM 0 HE21 GLN A 47 3.096 -10.528 2.708 1.00 0.00 H new ATOM 0 HE22 GLN A 47 2.710 -11.729 3.944 1.00 0.00 H new ATOM 696 N LYS A 48 -0.625 -6.359 0.770 1.00 0.00 N ATOM 697 CA LYS A 48 -0.538 -6.156 -0.673 1.00 0.00 C ATOM 698 C LYS A 48 -0.394 -4.675 -1.007 1.00 0.00 C ATOM 699 O LYS A 48 0.346 -4.303 -1.918 1.00 0.00 O ATOM 700 CB LYS A 48 -1.777 -6.728 -1.365 1.00 0.00 C ATOM 701 CG LYS A 48 -2.192 -8.095 -0.845 1.00 0.00 C ATOM 702 CD LYS A 48 -1.081 -9.119 -1.018 1.00 0.00 C ATOM 703 CE LYS A 48 -1.088 -10.142 0.106 1.00 0.00 C ATOM 704 NZ LYS A 48 -2.373 -10.893 0.164 1.00 0.00 N ATOM 0 H LYS A 48 -1.571 -6.513 1.118 1.00 0.00 H new ATOM 0 HA LYS A 48 0.347 -6.679 -1.035 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -2.607 -6.033 -1.237 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -1.584 -6.800 -2.435 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -2.457 -8.019 0.210 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.084 -8.431 -1.374 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -1.199 -9.627 -1.975 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.117 -8.611 -1.043 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -0.264 -10.842 -0.035 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -0.919 -9.638 1.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.285 -11.680 0.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -3.134 -10.255 0.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -2.598 -11.269 -0.779 1.00 0.00 H new ATOM 718 N TRP A 49 -1.108 -3.833 -0.265 1.00 0.00 N ATOM 719 CA TRP A 49 -1.060 -2.392 -0.483 1.00 0.00 C ATOM 720 C TRP A 49 0.360 -1.860 -0.315 1.00 0.00 C ATOM 721 O TRP A 49 0.837 -1.069 -1.127 1.00 0.00 O ATOM 722 CB TRP A 49 -2.002 -1.679 0.487 1.00 0.00 C ATOM 723 CG TRP A 49 -2.191 -0.225 0.174 1.00 0.00 C ATOM 724 CD1 TRP A 49 -3.258 0.345 -0.458 1.00 0.00 C ATOM 725 CD2 TRP A 49 -1.286 0.842 0.477 1.00 0.00 C ATOM 726 NE1 TRP A 49 -3.072 1.702 -0.567 1.00 0.00 N ATOM 727 CE2 TRP A 49 -1.869 2.032 0.001 1.00 0.00 C ATOM 728 CE3 TRP A 49 -0.039 0.909 1.107 1.00 0.00 C ATOM 729 CZ2 TRP A 49 -1.248 3.271 0.134 1.00 0.00 C ATOM 730 CZ3 TRP A 49 0.575 2.139 1.238 1.00 0.00 C ATOM 731 CH2 TRP A 49 -0.029 3.306 0.754 1.00 0.00 C ATOM 0 H TRP A 49 -1.726 -4.124 0.492 1.00 0.00 H new ATOM 0 HA TRP A 49 -1.382 -2.194 -1.505 1.00 0.00 H new ATOM 0 HB2 TRP A 49 -2.972 -2.176 0.471 1.00 0.00 H new ATOM 0 HB3 TRP A 49 -1.611 -1.777 1.500 1.00 0.00 H new ATOM 0 HD1 TRP A 49 -4.122 -0.192 -0.820 1.00 0.00 H new ATOM 0 HE1 TRP A 49 -3.723 2.357 -1.000 1.00 0.00 H new ATOM 0 HE3 TRP A 49 0.435 0.015 1.484 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 -1.712 4.172 -0.239 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 1.538 2.202 1.722 1.00 0.00 H new ATOM 0 HH2 TRP A 49 0.478 4.252 0.873 1.00 0.00 H new ATOM 742 N PHE A 50 1.028 -2.297 0.747 1.00 0.00 N ATOM 743 CA PHE A 50 2.393 -1.864 1.025 1.00 0.00 C ATOM 744 C PHE A 50 3.357 -2.372 -0.042 1.00 0.00 C ATOM 745 O PHE A 50 4.355 -1.721 -0.351 1.00 0.00 O ATOM 746 CB PHE A 50 2.836 -2.357 2.403 1.00 0.00 C ATOM 747 CG PHE A 50 2.457 -1.429 3.523 1.00 0.00 C ATOM 748 CD1 PHE A 50 1.163 -1.411 4.018 1.00 0.00 C ATOM 749 CD2 PHE A 50 3.397 -0.576 4.081 1.00 0.00 C ATOM 750 CE1 PHE A 50 0.812 -0.560 5.048 1.00 0.00 C ATOM 751 CE2 PHE A 50 3.051 0.278 5.111 1.00 0.00 C ATOM 752 CZ PHE A 50 1.757 0.286 5.596 1.00 0.00 C ATOM 0 H PHE A 50 0.646 -2.951 1.430 1.00 0.00 H new ATOM 0 HA PHE A 50 2.409 -0.774 1.012 1.00 0.00 H new ATOM 0 HB2 PHE A 50 2.395 -3.336 2.589 1.00 0.00 H new ATOM 0 HB3 PHE A 50 3.918 -2.489 2.402 1.00 0.00 H new ATOM 0 HD1 PHE A 50 0.420 -2.070 3.594 1.00 0.00 H new ATOM 0 HD2 PHE A 50 4.410 -0.579 3.707 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -0.200 -0.556 5.425 1.00 0.00 H new ATOM 0 HE2 PHE A 50 3.792 0.939 5.537 1.00 0.00 H new ATOM 0 HZ PHE A 50 1.485 0.952 6.402 1.00 0.00 H new ATOM 762 N LYS A 51 3.053 -3.538 -0.602 1.00 0.00 N ATOM 763 CA LYS A 51 3.895 -4.132 -1.634 1.00 0.00 C ATOM 764 C LYS A 51 3.759 -3.377 -2.952 1.00 0.00 C ATOM 765 O LYS A 51 4.751 -2.919 -3.521 1.00 0.00 O ATOM 766 CB LYS A 51 3.527 -5.603 -1.837 1.00 0.00 C ATOM 767 CG LYS A 51 4.550 -6.380 -2.649 1.00 0.00 C ATOM 768 CD LYS A 51 3.881 -7.319 -3.641 1.00 0.00 C ATOM 769 CE LYS A 51 4.768 -7.577 -4.848 1.00 0.00 C ATOM 770 NZ LYS A 51 6.089 -8.142 -4.457 1.00 0.00 N ATOM 0 H LYS A 51 2.231 -4.090 -0.359 1.00 0.00 H new ATOM 0 HA LYS A 51 4.931 -4.064 -1.303 1.00 0.00 H new ATOM 0 HB2 LYS A 51 3.412 -6.078 -0.863 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.560 -5.661 -2.336 1.00 0.00 H new ATOM 0 HG2 LYS A 51 5.195 -5.684 -3.185 1.00 0.00 H new ATOM 0 HG3 LYS A 51 5.188 -6.954 -1.977 1.00 0.00 H new ATOM 0 HD2 LYS A 51 3.649 -8.264 -3.150 1.00 0.00 H new ATOM 0 HD3 LYS A 51 2.934 -6.889 -3.969 1.00 0.00 H new ATOM 0 HE2 LYS A 51 4.265 -8.266 -5.527 1.00 0.00 H new ATOM 0 HE3 LYS A 51 4.919 -6.645 -5.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 6.610 -8.429 -5.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 6.636 -7.422 -3.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 5.945 -8.970 -3.844 1.00 0.00 H new ATOM 784 N GLN A 52 2.527 -3.252 -3.435 1.00 0.00 N ATOM 785 CA GLN A 52 2.262 -2.554 -4.687 1.00 0.00 C ATOM 786 C GLN A 52 2.723 -1.102 -4.611 1.00 0.00 C ATOM 787 O GLN A 52 3.380 -0.600 -5.524 1.00 0.00 O ATOM 788 CB GLN A 52 0.771 -2.612 -5.021 1.00 0.00 C ATOM 789 CG GLN A 52 0.317 -3.965 -5.543 1.00 0.00 C ATOM 790 CD GLN A 52 -1.177 -4.022 -5.795 1.00 0.00 C ATOM 791 OE1 GLN A 52 -1.773 -3.062 -6.282 1.00 0.00 O ATOM 792 NE2 GLN A 52 -1.791 -5.151 -5.461 1.00 0.00 N ATOM 0 H GLN A 52 1.696 -3.626 -2.977 1.00 0.00 H new ATOM 0 HA GLN A 52 2.824 -3.052 -5.477 1.00 0.00 H new ATOM 0 HB2 GLN A 52 0.197 -2.365 -4.128 1.00 0.00 H new ATOM 0 HB3 GLN A 52 0.544 -1.850 -5.766 1.00 0.00 H new ATOM 0 HG2 GLN A 52 0.847 -4.189 -6.469 1.00 0.00 H new ATOM 0 HG3 GLN A 52 0.590 -4.738 -4.824 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -1.258 -5.922 -5.060 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -2.796 -5.247 -5.606 1.00 0.00 H new ATOM 801 N ARG A 53 2.373 -0.431 -3.518 1.00 0.00 N ATOM 802 CA ARG A 53 2.750 0.966 -3.326 1.00 0.00 C ATOM 803 C ARG A 53 4.267 1.129 -3.342 1.00 0.00 C ATOM 804 O ARG A 53 4.784 2.165 -3.763 1.00 0.00 O ATOM 805 CB ARG A 53 2.183 1.491 -2.005 1.00 0.00 C ATOM 806 CG ARG A 53 2.000 2.999 -1.980 1.00 0.00 C ATOM 807 CD ARG A 53 0.744 3.419 -2.726 1.00 0.00 C ATOM 808 NE ARG A 53 0.315 4.766 -2.359 1.00 0.00 N ATOM 809 CZ ARG A 53 0.928 5.876 -2.762 1.00 0.00 C ATOM 810 NH1 ARG A 53 1.998 5.805 -3.544 1.00 0.00 N ATOM 811 NH2 ARG A 53 0.472 7.061 -2.380 1.00 0.00 N ATOM 0 H ARG A 53 1.830 -0.831 -2.753 1.00 0.00 H new ATOM 0 HA ARG A 53 2.333 1.545 -4.150 1.00 0.00 H new ATOM 0 HB2 ARG A 53 1.222 1.013 -1.816 1.00 0.00 H new ATOM 0 HB3 ARG A 53 2.849 1.200 -1.192 1.00 0.00 H new ATOM 0 HG2 ARG A 53 1.943 3.343 -0.947 1.00 0.00 H new ATOM 0 HG3 ARG A 53 2.869 3.480 -2.429 1.00 0.00 H new ATOM 0 HD2 ARG A 53 0.929 3.377 -3.799 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -0.058 2.712 -2.513 1.00 0.00 H new ATOM 0 HE ARG A 53 -0.503 4.861 -1.758 1.00 0.00 H new ATOM 0 HH11 ARG A 53 2.355 4.896 -3.839 1.00 0.00 H new ATOM 0 HH12 ARG A 53 2.464 6.659 -3.850 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -0.349 7.122 -1.777 1.00 0.00 H new ATOM 0 HH22 ARG A 53 0.942 7.912 -2.689 1.00 0.00 H new ATOM 825 N LEU A 54 4.974 0.103 -2.880 1.00 0.00 N ATOM 826 CA LEU A 54 6.431 0.134 -2.840 1.00 0.00 C ATOM 827 C LEU A 54 7.015 0.218 -4.248 1.00 0.00 C ATOM 828 O LEU A 54 8.092 0.778 -4.451 1.00 0.00 O ATOM 829 CB LEU A 54 6.969 -1.107 -2.124 1.00 0.00 C ATOM 830 CG LEU A 54 7.349 -0.893 -0.658 1.00 0.00 C ATOM 831 CD1 LEU A 54 7.371 -2.220 0.087 1.00 0.00 C ATOM 832 CD2 LEU A 54 8.697 -0.198 -0.554 1.00 0.00 C ATOM 0 H LEU A 54 4.561 -0.761 -2.528 1.00 0.00 H new ATOM 0 HA LEU A 54 6.735 1.024 -2.288 1.00 0.00 H new ATOM 0 HB2 LEU A 54 6.217 -1.894 -2.178 1.00 0.00 H new ATOM 0 HB3 LEU A 54 7.846 -1.467 -2.662 1.00 0.00 H new ATOM 0 HG LEU A 54 6.597 -0.254 -0.196 1.00 0.00 H new ATOM 0 HD11 LEU A 54 7.643 -2.048 1.128 1.00 0.00 H new ATOM 0 HD12 LEU A 54 6.384 -2.679 0.041 1.00 0.00 H new ATOM 0 HD13 LEU A 54 8.102 -2.884 -0.374 1.00 0.00 H new ATOM 0 HD21 LEU A 54 8.952 -0.054 0.496 1.00 0.00 H new ATOM 0 HD22 LEU A 54 9.461 -0.812 -1.032 1.00 0.00 H new ATOM 0 HD23 LEU A 54 8.646 0.770 -1.052 1.00 0.00 H new ATOM 844 N ALA A 55 6.298 -0.342 -5.217 1.00 0.00 N ATOM 845 CA ALA A 55 6.746 -0.331 -6.604 1.00 0.00 C ATOM 846 C ALA A 55 6.941 1.094 -7.110 1.00 0.00 C ATOM 847 O ALA A 55 7.780 1.347 -7.976 1.00 0.00 O ATOM 848 CB ALA A 55 5.753 -1.075 -7.484 1.00 0.00 C ATOM 0 H ALA A 55 5.404 -0.809 -5.067 1.00 0.00 H new ATOM 0 HA ALA A 55 7.710 -0.838 -6.652 1.00 0.00 H new ATOM 0 HB1 ALA A 55 6.100 -1.059 -8.517 1.00 0.00 H new ATOM 0 HB2 ALA A 55 5.669 -2.108 -7.145 1.00 0.00 H new ATOM 0 HB3 ALA A 55 4.778 -0.592 -7.421 1.00 0.00 H new