USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=10 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 Set 1.1: A 9 THR OG1 : rot -49:sc= 0.508 USER MOD Set 1.2: A 12 GLN : amide:sc= 0.16 K(o=0.67,f=-2.8!) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= 0.777 K(o=0.78,f=-1.8!) USER MOD Single : A 21 ASN : amide:sc= 0.0663 X(o=0.066,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -5.45! C(o=-5.5!,f=-12!) USER MOD Single : A 25 LYS NZ :NH3+ -148:sc= -1.23 (180deg=-2.58!) USER MOD Single : A 26 HIS : no HE2:sc= -3.03! C(o=-3!,f=-3.9!) 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 67:sc= 0.0804 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -0.31 X(o=-0.31,f=-0.0095) USER MOD Single : A 46 THR OG1 : rot 81:sc= 0.889 USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0897) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 94 N THR A 9 -11.584 3.957 0.000 1.00 0.00 N ATOM 95 CA THR A 9 -11.974 5.317 0.355 1.00 0.00 C ATOM 96 C THR A 9 -10.773 6.117 0.848 1.00 0.00 C ATOM 97 O THR A 9 -9.714 5.556 1.129 1.00 0.00 O ATOM 98 CB THR A 9 -13.063 5.295 1.429 1.00 0.00 C ATOM 99 OG1 THR A 9 -12.636 4.553 2.559 1.00 0.00 O ATOM 100 CG2 THR A 9 -14.364 4.691 0.949 1.00 0.00 C ATOM 0 HA THR A 9 -12.366 5.800 -0.540 1.00 0.00 H new ATOM 0 HB THR A 9 -13.239 6.340 1.685 1.00 0.00 H new ATOM 0 HG1 THR A 9 -12.272 3.691 2.266 1.00 0.00 H new ATOM 0 HG21 THR A 9 -15.093 4.706 1.759 1.00 0.00 H new ATOM 0 HG22 THR A 9 -14.745 5.269 0.107 1.00 0.00 H new ATOM 0 HG23 THR A 9 -14.193 3.662 0.634 1.00 0.00 H new ATOM 108 N GLU A 10 -10.945 7.431 0.950 1.00 0.00 N ATOM 109 CA GLU A 10 -9.874 8.309 1.410 1.00 0.00 C ATOM 110 C GLU A 10 -9.418 7.925 2.814 1.00 0.00 C ATOM 111 O GLU A 10 -8.246 8.071 3.158 1.00 0.00 O ATOM 112 CB GLU A 10 -10.340 9.768 1.389 1.00 0.00 C ATOM 113 CG GLU A 10 -9.680 10.602 0.303 1.00 0.00 C ATOM 114 CD GLU A 10 -10.516 11.801 -0.099 1.00 0.00 C ATOM 115 OE1 GLU A 10 -11.270 12.313 0.755 1.00 0.00 O ATOM 116 OE2 GLU A 10 -10.417 12.229 -1.269 1.00 0.00 O ATOM 0 H GLU A 10 -11.815 7.911 0.721 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.028 8.196 0.733 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.421 9.794 1.249 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.134 10.221 2.359 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.706 10.944 0.654 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.502 9.977 -0.572 1.00 0.00 H new ATOM 123 N ASP A 11 -10.353 7.434 3.621 1.00 0.00 N ATOM 124 CA ASP A 11 -10.047 7.029 4.988 1.00 0.00 C ATOM 125 C ASP A 11 -9.061 5.865 5.004 1.00 0.00 C ATOM 126 O ASP A 11 -8.162 5.813 5.843 1.00 0.00 O ATOM 127 CB ASP A 11 -11.329 6.637 5.725 1.00 0.00 C ATOM 128 CG ASP A 11 -12.343 7.762 5.761 1.00 0.00 C ATOM 129 OD1 ASP A 11 -11.991 8.864 6.232 1.00 0.00 O ATOM 130 OD2 ASP A 11 -13.490 7.543 5.318 1.00 0.00 O ATOM 0 H ASP A 11 -11.329 7.307 3.352 1.00 0.00 H new ATOM 0 HA ASP A 11 -9.588 7.877 5.497 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -11.772 5.768 5.239 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -11.082 6.341 6.745 1.00 0.00 H new ATOM 135 N GLN A 12 -9.237 4.933 4.073 1.00 0.00 N ATOM 136 CA GLN A 12 -8.363 3.769 3.983 1.00 0.00 C ATOM 137 C GLN A 12 -7.006 4.150 3.398 1.00 0.00 C ATOM 138 O GLN A 12 -5.965 3.699 3.876 1.00 0.00 O ATOM 139 CB GLN A 12 -9.014 2.683 3.124 1.00 0.00 C ATOM 140 CG GLN A 12 -9.919 1.747 3.911 1.00 0.00 C ATOM 141 CD GLN A 12 -11.202 1.419 3.173 1.00 0.00 C ATOM 142 OE1 GLN A 12 -11.409 1.855 2.040 1.00 0.00 O ATOM 143 NE2 GLN A 12 -12.072 0.646 3.813 1.00 0.00 N ATOM 0 H GLN A 12 -9.976 4.961 3.371 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.208 3.383 4.991 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -9.595 3.157 2.333 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -8.233 2.098 2.639 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -9.381 0.823 4.126 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -10.163 2.204 4.870 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -11.859 0.307 4.751 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -12.953 0.391 3.366 1.00 0.00 H new ATOM 152 N VAL A 13 -7.026 4.982 2.362 1.00 0.00 N ATOM 153 CA VAL A 13 -5.797 5.422 1.713 1.00 0.00 C ATOM 154 C VAL A 13 -5.024 6.396 2.595 1.00 0.00 C ATOM 155 O VAL A 13 -3.796 6.460 2.538 1.00 0.00 O ATOM 156 CB VAL A 13 -6.088 6.097 0.358 1.00 0.00 C ATOM 157 CG1 VAL A 13 -4.795 6.368 -0.394 1.00 0.00 C ATOM 158 CG2 VAL A 13 -7.029 5.238 -0.474 1.00 0.00 C ATOM 0 H VAL A 13 -7.879 5.365 1.954 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.193 4.530 1.546 1.00 0.00 H new ATOM 0 HB VAL A 13 -6.576 7.053 0.546 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.022 6.845 -1.348 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -4.160 7.027 0.199 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -4.274 5.427 -0.573 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -7.224 5.730 -1.427 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.570 4.266 -0.654 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.968 5.102 0.063 1.00 0.00 H new ATOM 168 N GLU A 14 -5.750 7.153 3.411 1.00 0.00 N ATOM 169 CA GLU A 14 -5.131 8.125 4.306 1.00 0.00 C ATOM 170 C GLU A 14 -4.334 7.427 5.403 1.00 0.00 C ATOM 171 O GLU A 14 -3.202 7.808 5.701 1.00 0.00 O ATOM 172 CB GLU A 14 -6.198 9.028 4.929 1.00 0.00 C ATOM 173 CG GLU A 14 -6.515 10.259 4.096 1.00 0.00 C ATOM 174 CD GLU A 14 -6.537 11.532 4.919 1.00 0.00 C ATOM 175 OE1 GLU A 14 -7.103 11.509 6.033 1.00 0.00 O ATOM 176 OE2 GLU A 14 -5.987 12.552 4.451 1.00 0.00 O ATOM 0 H GLU A 14 -6.767 7.112 3.471 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.446 8.736 3.719 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -7.112 8.451 5.072 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.863 9.344 5.917 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.774 10.357 3.303 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.483 10.127 3.613 1.00 0.00 H new ATOM 183 N ILE A 15 -4.933 6.404 6.003 1.00 0.00 N ATOM 184 CA ILE A 15 -4.280 5.654 7.069 1.00 0.00 C ATOM 185 C ILE A 15 -3.195 4.738 6.513 1.00 0.00 C ATOM 186 O ILE A 15 -2.147 4.551 7.133 1.00 0.00 O ATOM 187 CB ILE A 15 -5.293 4.807 7.864 1.00 0.00 C ATOM 188 CG1 ILE A 15 -6.483 5.666 8.295 1.00 0.00 C ATOM 189 CG2 ILE A 15 -4.622 4.175 9.074 1.00 0.00 C ATOM 190 CD1 ILE A 15 -7.718 4.859 8.634 1.00 0.00 C ATOM 0 H ILE A 15 -5.870 6.075 5.769 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.827 6.386 7.737 1.00 0.00 H new ATOM 0 HB ILE A 15 -5.661 4.009 7.220 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -6.197 6.260 9.163 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.724 6.366 7.495 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.351 3.580 9.625 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.805 3.533 8.743 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -4.228 4.958 9.722 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -8.522 5.532 8.931 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -8.029 4.285 7.761 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -7.493 4.178 9.455 1.00 0.00 H new ATOM 202 N LEU A 16 -3.452 4.167 5.340 1.00 0.00 N ATOM 203 CA LEU A 16 -2.496 3.268 4.703 1.00 0.00 C ATOM 204 C LEU A 16 -1.222 4.011 4.314 1.00 0.00 C ATOM 205 O LEU A 16 -0.138 3.428 4.283 1.00 0.00 O ATOM 206 CB LEU A 16 -3.122 2.621 3.465 1.00 0.00 C ATOM 207 CG LEU A 16 -3.943 1.361 3.739 1.00 0.00 C ATOM 208 CD1 LEU A 16 -4.760 0.980 2.513 1.00 0.00 C ATOM 209 CD2 LEU A 16 -3.037 0.213 4.155 1.00 0.00 C ATOM 0 H LEU A 16 -4.313 4.311 4.812 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.234 2.490 5.420 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.763 3.354 2.975 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.327 2.372 2.762 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.630 1.570 4.559 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.338 0.081 2.726 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.437 1.795 2.259 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.090 0.790 1.674 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.639 -0.675 4.346 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.325 0.004 3.357 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.496 0.486 5.061 1.00 0.00 H new ATOM 221 N GLU A 17 -1.358 5.298 4.016 1.00 0.00 N ATOM 222 CA GLU A 17 -0.216 6.118 3.628 1.00 0.00 C ATOM 223 C GLU A 17 0.482 6.697 4.855 1.00 0.00 C ATOM 224 O GLU A 17 1.694 6.914 4.847 1.00 0.00 O ATOM 225 CB GLU A 17 -0.666 7.248 2.699 1.00 0.00 C ATOM 226 CG GLU A 17 -0.314 7.010 1.239 1.00 0.00 C ATOM 227 CD GLU A 17 -0.079 8.300 0.478 1.00 0.00 C ATOM 228 OE1 GLU A 17 -0.816 9.277 0.725 1.00 0.00 O ATOM 229 OE2 GLU A 17 0.842 8.334 -0.365 1.00 0.00 O ATOM 0 H GLU A 17 -2.248 5.796 4.036 1.00 0.00 H new ATOM 0 HA GLU A 17 0.493 5.482 3.098 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.745 7.373 2.789 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.209 8.181 3.027 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.581 6.390 1.181 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.119 6.452 0.761 1.00 0.00 H new ATOM 236 N TYR A 18 -0.290 6.946 5.908 1.00 0.00 N ATOM 237 CA TYR A 18 0.256 7.501 7.142 1.00 0.00 C ATOM 238 C TYR A 18 1.224 6.523 7.800 1.00 0.00 C ATOM 239 O TYR A 18 2.212 6.930 8.411 1.00 0.00 O ATOM 240 CB TYR A 18 -0.873 7.849 8.113 1.00 0.00 C ATOM 241 CG TYR A 18 -0.403 8.574 9.354 1.00 0.00 C ATOM 242 CD1 TYR A 18 0.259 7.894 10.369 1.00 0.00 C ATOM 243 CD2 TYR A 18 -0.621 9.937 9.511 1.00 0.00 C ATOM 244 CE1 TYR A 18 0.690 8.553 11.504 1.00 0.00 C ATOM 245 CE2 TYR A 18 -0.193 10.602 10.644 1.00 0.00 C ATOM 246 CZ TYR A 18 0.462 9.906 11.638 1.00 0.00 C ATOM 247 OH TYR A 18 0.890 10.565 12.767 1.00 0.00 O ATOM 0 H TYR A 18 -1.295 6.772 5.932 1.00 0.00 H new ATOM 0 HA TYR A 18 0.803 8.410 6.890 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.607 8.468 7.597 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.382 6.932 8.409 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.439 6.834 10.269 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.133 10.486 8.735 1.00 0.00 H new ATOM 0 HE1 TYR A 18 1.204 8.010 12.284 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.371 11.662 10.751 1.00 0.00 H new ATOM 0 HH TYR A 18 0.651 11.513 12.703 1.00 0.00 H new ATOM 257 N ASN A 19 0.934 5.232 7.671 1.00 0.00 N ATOM 258 CA ASN A 19 1.782 4.198 8.255 1.00 0.00 C ATOM 259 C ASN A 19 2.785 3.666 7.235 1.00 0.00 C ATOM 260 O ASN A 19 3.324 2.571 7.397 1.00 0.00 O ATOM 261 CB ASN A 19 0.924 3.049 8.789 1.00 0.00 C ATOM 262 CG ASN A 19 0.006 3.487 9.913 1.00 0.00 C ATOM 263 OD1 ASN A 19 0.425 3.595 11.066 1.00 0.00 O ATOM 264 ND2 ASN A 19 -1.255 3.741 9.584 1.00 0.00 N ATOM 0 H ASN A 19 0.120 4.877 7.169 1.00 0.00 H new ATOM 0 HA ASN A 19 2.337 4.646 9.079 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.327 2.637 7.976 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.573 2.249 9.145 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.919 4.038 10.299 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.560 3.639 8.616 1.00 0.00 H new ATOM 271 N PHE A 20 3.032 4.442 6.184 1.00 0.00 N ATOM 272 CA PHE A 20 3.970 4.041 5.141 1.00 0.00 C ATOM 273 C PHE A 20 5.146 5.012 5.046 1.00 0.00 C ATOM 274 O PHE A 20 6.201 4.669 4.512 1.00 0.00 O ATOM 275 CB PHE A 20 3.256 3.957 3.791 1.00 0.00 C ATOM 276 CG PHE A 20 4.114 3.400 2.692 1.00 0.00 C ATOM 277 CD1 PHE A 20 4.639 2.120 2.787 1.00 0.00 C ATOM 278 CD2 PHE A 20 4.396 4.154 1.565 1.00 0.00 C ATOM 279 CE1 PHE A 20 5.430 1.604 1.777 1.00 0.00 C ATOM 280 CE2 PHE A 20 5.186 3.644 0.552 1.00 0.00 C ATOM 281 CZ PHE A 20 5.703 2.367 0.659 1.00 0.00 C ATOM 0 H PHE A 20 2.596 5.351 6.032 1.00 0.00 H new ATOM 0 HA PHE A 20 4.361 3.058 5.405 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.367 3.335 3.897 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.916 4.953 3.506 1.00 0.00 H new ATOM 0 HD1 PHE A 20 4.428 1.520 3.659 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.994 5.152 1.477 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.834 0.606 1.862 1.00 0.00 H new ATOM 0 HE2 PHE A 20 5.399 4.242 -0.322 1.00 0.00 H new ATOM 0 HZ PHE A 20 6.320 1.966 -0.131 1.00 0.00 H new ATOM 291 N ASN A 21 4.961 6.226 5.561 1.00 0.00 N ATOM 292 CA ASN A 21 6.011 7.237 5.523 1.00 0.00 C ATOM 293 C ASN A 21 6.358 7.718 6.929 1.00 0.00 C ATOM 294 O ASN A 21 7.517 7.673 7.343 1.00 0.00 O ATOM 295 CB ASN A 21 5.572 8.423 4.661 1.00 0.00 C ATOM 296 CG ASN A 21 5.359 8.035 3.212 1.00 0.00 C ATOM 297 OD1 ASN A 21 6.227 8.251 2.365 1.00 0.00 O ATOM 298 ND2 ASN A 21 4.200 7.459 2.917 1.00 0.00 N ATOM 0 H ASN A 21 4.096 6.531 6.008 1.00 0.00 H new ATOM 0 HA ASN A 21 6.900 6.784 5.085 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.648 8.839 5.063 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.326 9.208 4.717 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.001 7.177 1.957 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.509 7.299 3.650 1.00 0.00 H new ATOM 305 N LYS A 22 5.347 8.184 7.656 1.00 0.00 N ATOM 306 CA LYS A 22 5.546 8.678 9.014 1.00 0.00 C ATOM 307 C LYS A 22 6.065 7.575 9.931 1.00 0.00 C ATOM 308 O LYS A 22 6.777 7.844 10.898 1.00 0.00 O ATOM 309 CB LYS A 22 4.237 9.244 9.568 1.00 0.00 C ATOM 310 CG LYS A 22 3.834 10.569 8.943 1.00 0.00 C ATOM 311 CD LYS A 22 2.735 10.387 7.907 1.00 0.00 C ATOM 312 CE LYS A 22 2.616 11.602 7.001 1.00 0.00 C ATOM 313 NZ LYS A 22 1.641 12.596 7.530 1.00 0.00 N ATOM 0 H LYS A 22 4.382 8.230 7.328 1.00 0.00 H new ATOM 0 HA LYS A 22 6.293 9.471 8.977 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.440 8.518 9.406 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.335 9.375 10.646 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.492 11.250 9.722 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.703 11.031 8.475 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.944 9.502 7.305 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.784 10.213 8.411 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.593 12.073 6.895 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.306 11.284 6.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.589 13.409 6.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.703 12.155 7.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.950 12.919 8.469 1.00 0.00 H new ATOM 327 N VAL A 23 5.701 6.333 9.626 1.00 0.00 N ATOM 328 CA VAL A 23 6.129 5.194 10.429 1.00 0.00 C ATOM 329 C VAL A 23 7.302 4.467 9.780 1.00 0.00 C ATOM 330 O VAL A 23 8.419 4.484 10.300 1.00 0.00 O ATOM 331 CB VAL A 23 4.977 4.194 10.647 1.00 0.00 C ATOM 332 CG1 VAL A 23 5.385 3.114 11.637 1.00 0.00 C ATOM 333 CG2 VAL A 23 3.726 4.918 11.122 1.00 0.00 C ATOM 0 H VAL A 23 5.112 6.091 8.830 1.00 0.00 H new ATOM 0 HA VAL A 23 6.443 5.592 11.394 1.00 0.00 H new ATOM 0 HB VAL A 23 4.753 3.713 9.695 1.00 0.00 H new ATOM 0 HG11 VAL A 23 4.558 2.418 11.777 1.00 0.00 H new ATOM 0 HG12 VAL A 23 6.251 2.576 11.252 1.00 0.00 H new ATOM 0 HG13 VAL A 23 5.639 3.573 12.592 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.923 4.197 11.271 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.935 5.427 12.063 1.00 0.00 H new ATOM 0 HG23 VAL A 23 3.423 5.650 10.373 1.00 0.00 H new ATOM 343 N ASN A 24 7.044 3.824 8.646 1.00 0.00 N ATOM 344 CA ASN A 24 8.081 3.089 7.932 1.00 0.00 C ATOM 345 C ASN A 24 7.562 2.576 6.592 1.00 0.00 C ATOM 346 O ASN A 24 6.431 2.866 6.202 1.00 0.00 O ATOM 347 CB ASN A 24 8.575 1.918 8.782 1.00 0.00 C ATOM 348 CG ASN A 24 7.447 0.997 9.203 1.00 0.00 C ATOM 349 OD1 ASN A 24 6.713 0.474 8.365 1.00 0.00 O ATOM 350 ND2 ASN A 24 7.302 0.798 10.508 1.00 0.00 N ATOM 0 H ASN A 24 6.126 3.797 8.202 1.00 0.00 H new ATOM 0 HA ASN A 24 8.910 3.770 7.741 1.00 0.00 H new ATOM 0 HB2 ASN A 24 9.314 1.349 8.218 1.00 0.00 H new ATOM 0 HB3 ASN A 24 9.078 2.303 9.669 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.558 0.190 10.852 1.00 0.00 H new ATOM 0 HD22 ASN A 24 7.934 1.253 11.167 1.00 0.00 H new ATOM 357 N LYS A 25 8.396 1.812 5.892 1.00 0.00 N ATOM 358 CA LYS A 25 8.020 1.260 4.595 1.00 0.00 C ATOM 359 C LYS A 25 7.962 -0.264 4.644 1.00 0.00 C ATOM 360 O LYS A 25 7.097 -0.881 4.023 1.00 0.00 O ATOM 361 CB LYS A 25 9.013 1.709 3.521 1.00 0.00 C ATOM 362 CG LYS A 25 8.695 3.075 2.935 1.00 0.00 C ATOM 363 CD LYS A 25 9.024 4.191 3.912 1.00 0.00 C ATOM 364 CE LYS A 25 8.814 5.561 3.285 1.00 0.00 C ATOM 365 NZ LYS A 25 9.094 6.661 4.249 1.00 0.00 N ATOM 0 H LYS A 25 9.335 1.562 6.201 1.00 0.00 H new ATOM 0 HA LYS A 25 7.027 1.634 4.344 1.00 0.00 H new ATOM 0 HB2 LYS A 25 10.015 1.731 3.950 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.026 0.972 2.718 1.00 0.00 H new ATOM 0 HG2 LYS A 25 9.261 3.218 2.014 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.639 3.121 2.670 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.398 4.096 4.799 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.059 4.095 4.241 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.463 5.666 2.416 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.787 5.644 2.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.476 7.471 4.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.913 6.328 5.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.088 6.953 4.163 1.00 0.00 H new ATOM 379 N HIS A 26 8.889 -0.866 5.383 1.00 0.00 N ATOM 380 CA HIS A 26 8.941 -2.320 5.509 1.00 0.00 C ATOM 381 C HIS A 26 8.742 -2.753 6.960 1.00 0.00 C ATOM 382 O HIS A 26 9.664 -3.261 7.598 1.00 0.00 O ATOM 383 CB HIS A 26 10.278 -2.850 4.984 1.00 0.00 C ATOM 384 CG HIS A 26 10.383 -2.837 3.490 1.00 0.00 C ATOM 385 ND1 HIS A 26 10.868 -3.902 2.761 1.00 0.00 N ATOM 386 CD2 HIS A 26 10.062 -1.879 2.587 1.00 0.00 C ATOM 387 CE1 HIS A 26 10.842 -3.600 1.474 1.00 0.00 C ATOM 388 NE2 HIS A 26 10.356 -2.380 1.343 1.00 0.00 N ATOM 0 H HIS A 26 9.614 -0.371 5.903 1.00 0.00 H new ATOM 0 HA HIS A 26 8.131 -2.739 4.912 1.00 0.00 H new ATOM 0 HB2 HIS A 26 11.086 -2.250 5.402 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.420 -3.870 5.341 1.00 0.00 H new ATOM 0 HD1 HIS A 26 11.196 -4.785 3.153 1.00 0.00 H new ATOM 0 HD2 HIS A 26 9.652 -0.904 2.805 1.00 0.00 H new ATOM 0 HE1 HIS A 26 11.164 -4.242 0.667 1.00 0.00 H new ATOM 397 N PRO A 27 7.527 -2.557 7.502 1.00 0.00 N ATOM 398 CA PRO A 27 7.211 -2.930 8.883 1.00 0.00 C ATOM 399 C PRO A 27 7.056 -4.438 9.060 1.00 0.00 C ATOM 400 O PRO A 27 7.394 -5.215 8.167 1.00 0.00 O ATOM 401 CB PRO A 27 5.879 -2.227 9.142 1.00 0.00 C ATOM 402 CG PRO A 27 5.244 -2.113 7.799 1.00 0.00 C ATOM 403 CD PRO A 27 6.369 -1.956 6.811 1.00 0.00 C ATOM 0 HA PRO A 27 8.005 -2.643 9.572 1.00 0.00 H new ATOM 0 HB2 PRO A 27 5.255 -2.801 9.828 1.00 0.00 H new ATOM 0 HB3 PRO A 27 6.030 -1.246 9.593 1.00 0.00 H new ATOM 0 HG2 PRO A 27 4.650 -2.998 7.574 1.00 0.00 H new ATOM 0 HG3 PRO A 27 4.570 -1.258 7.759 1.00 0.00 H new ATOM 0 HD2 PRO A 27 6.153 -2.467 5.873 1.00 0.00 H new ATOM 0 HD3 PRO A 27 6.546 -0.908 6.569 1.00 0.00 H new ATOM 411 N ASP A 28 6.540 -4.840 10.216 1.00 0.00 N ATOM 412 CA ASP A 28 6.336 -6.255 10.515 1.00 0.00 C ATOM 413 C ASP A 28 4.854 -6.547 10.737 1.00 0.00 C ATOM 414 O ASP A 28 4.040 -5.628 10.825 1.00 0.00 O ATOM 415 CB ASP A 28 7.142 -6.662 11.752 1.00 0.00 C ATOM 416 CG ASP A 28 8.507 -6.001 11.803 1.00 0.00 C ATOM 417 OD1 ASP A 28 8.564 -4.769 12.003 1.00 0.00 O ATOM 418 OD2 ASP A 28 9.519 -6.715 11.644 1.00 0.00 O ATOM 0 H ASP A 28 6.255 -4.207 10.963 1.00 0.00 H new ATOM 0 HA ASP A 28 6.683 -6.838 9.662 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.581 -6.399 12.649 1.00 0.00 H new ATOM 0 HB3 ASP A 28 7.266 -7.745 11.760 1.00 0.00 H new ATOM 423 N PRO A 29 4.479 -7.836 10.832 1.00 0.00 N ATOM 424 CA PRO A 29 3.083 -8.235 11.045 1.00 0.00 C ATOM 425 C PRO A 29 2.457 -7.538 12.248 1.00 0.00 C ATOM 426 O PRO A 29 1.237 -7.394 12.327 1.00 0.00 O ATOM 427 CB PRO A 29 3.178 -9.744 11.288 1.00 0.00 C ATOM 428 CG PRO A 29 4.432 -10.159 10.599 1.00 0.00 C ATOM 429 CD PRO A 29 5.380 -9.000 10.740 1.00 0.00 C ATOM 0 HA PRO A 29 2.449 -7.965 10.201 1.00 0.00 H new ATOM 0 HB2 PRO A 29 3.217 -9.972 12.353 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.312 -10.266 10.882 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.846 -11.060 11.051 1.00 0.00 H new ATOM 0 HG3 PRO A 29 4.245 -10.386 9.549 1.00 0.00 H new ATOM 0 HD2 PRO A 29 6.005 -9.097 11.628 1.00 0.00 H new ATOM 0 HD3 PRO A 29 6.051 -8.923 9.885 1.00 0.00 H new ATOM 437 N THR A 30 3.298 -7.105 13.181 1.00 0.00 N ATOM 438 CA THR A 30 2.824 -6.420 14.378 1.00 0.00 C ATOM 439 C THR A 30 2.292 -5.032 14.038 1.00 0.00 C ATOM 440 O THR A 30 1.136 -4.714 14.314 1.00 0.00 O ATOM 441 CB THR A 30 3.952 -6.309 15.407 1.00 0.00 C ATOM 442 OG1 THR A 30 4.500 -7.584 15.690 1.00 0.00 O ATOM 443 CG2 THR A 30 3.508 -5.698 16.718 1.00 0.00 C ATOM 0 H THR A 30 4.311 -7.216 13.132 1.00 0.00 H new ATOM 0 HA THR A 30 2.009 -7.006 14.803 1.00 0.00 H new ATOM 0 HB THR A 30 4.694 -5.653 14.952 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.220 -7.492 16.348 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.355 -5.649 17.402 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.126 -4.693 16.540 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.722 -6.312 17.158 1.00 0.00 H new ATOM 451 N THR A 31 3.145 -4.209 13.436 1.00 0.00 N ATOM 452 CA THR A 31 2.762 -2.854 13.057 1.00 0.00 C ATOM 453 C THR A 31 1.594 -2.871 12.076 1.00 0.00 C ATOM 454 O THR A 31 0.685 -2.045 12.162 1.00 0.00 O ATOM 455 CB THR A 31 3.953 -2.121 12.435 1.00 0.00 C ATOM 456 OG1 THR A 31 5.086 -2.198 13.282 1.00 0.00 O ATOM 457 CG2 THR A 31 3.680 -0.657 12.166 1.00 0.00 C ATOM 0 H THR A 31 4.106 -4.457 13.200 1.00 0.00 H new ATOM 0 HA THR A 31 2.448 -2.327 13.958 1.00 0.00 H new ATOM 0 HB THR A 31 4.136 -2.621 11.484 1.00 0.00 H new ATOM 0 HG1 THR A 31 5.837 -1.725 12.867 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.564 -0.197 11.725 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.841 -0.564 11.476 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.438 -0.154 13.102 1.00 0.00 H new ATOM 465 N LEU A 32 1.625 -3.818 11.144 1.00 0.00 N ATOM 466 CA LEU A 32 0.569 -3.944 10.145 1.00 0.00 C ATOM 467 C LEU A 32 -0.770 -4.258 10.805 1.00 0.00 C ATOM 468 O LEU A 32 -1.827 -3.873 10.303 1.00 0.00 O ATOM 469 CB LEU A 32 0.924 -5.035 9.133 1.00 0.00 C ATOM 470 CG LEU A 32 0.578 -4.708 7.680 1.00 0.00 C ATOM 471 CD1 LEU A 32 1.468 -3.590 7.159 1.00 0.00 C ATOM 472 CD2 LEU A 32 0.713 -5.948 6.809 1.00 0.00 C ATOM 0 H LEU A 32 2.370 -4.510 11.059 1.00 0.00 H new ATOM 0 HA LEU A 32 0.480 -2.991 9.623 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.993 -5.237 9.199 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.408 -5.953 9.415 1.00 0.00 H new ATOM 0 HG LEU A 32 -0.457 -4.370 7.639 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.208 -3.370 6.124 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.323 -2.697 7.767 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.511 -3.901 7.213 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.463 -5.697 5.778 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.738 -6.315 6.855 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.034 -6.721 7.169 1.00 0.00 H new ATOM 484 N CYS A 33 -0.720 -4.962 11.931 1.00 0.00 N ATOM 485 CA CYS A 33 -1.930 -5.330 12.659 1.00 0.00 C ATOM 486 C CYS A 33 -2.693 -4.089 13.108 1.00 0.00 C ATOM 487 O CYS A 33 -3.924 -4.076 13.123 1.00 0.00 O ATOM 488 CB CYS A 33 -1.579 -6.194 13.870 1.00 0.00 C ATOM 489 SG CYS A 33 -2.982 -7.099 14.563 1.00 0.00 S ATOM 0 H CYS A 33 0.146 -5.289 12.360 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.568 -5.903 11.987 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.807 -6.907 13.582 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.152 -5.558 14.645 1.00 0.00 H new ATOM 0 HG CYS A 33 -3.384 -7.994 13.711 1.00 0.00 H new ATOM 495 N LEU A 34 -1.955 -3.047 13.476 1.00 0.00 N ATOM 496 CA LEU A 34 -2.564 -1.801 13.928 1.00 0.00 C ATOM 497 C LEU A 34 -3.221 -1.061 12.767 1.00 0.00 C ATOM 498 O LEU A 34 -4.202 -0.341 12.953 1.00 0.00 O ATOM 499 CB LEU A 34 -1.512 -0.907 14.589 1.00 0.00 C ATOM 500 CG LEU A 34 -0.674 -1.587 15.672 1.00 0.00 C ATOM 501 CD1 LEU A 34 0.374 -0.628 16.216 1.00 0.00 C ATOM 502 CD2 LEU A 34 -1.567 -2.096 16.795 1.00 0.00 C ATOM 0 H LEU A 34 -0.935 -3.040 13.470 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.335 -2.047 14.659 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.842 -0.528 13.817 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.014 -0.044 15.027 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.161 -2.440 15.227 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.961 -1.129 16.986 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.032 -0.311 15.407 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.119 0.244 16.646 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.954 -2.577 17.557 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.107 -1.259 17.238 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -2.280 -2.817 16.395 1.00 0.00 H new ATOM 514 N ILE A 35 -2.676 -1.244 11.569 1.00 0.00 N ATOM 515 CA ILE A 35 -3.211 -0.594 10.378 1.00 0.00 C ATOM 516 C ILE A 35 -4.506 -1.261 9.926 1.00 0.00 C ATOM 517 O ILE A 35 -5.425 -0.595 9.450 1.00 0.00 O ATOM 518 CB ILE A 35 -2.200 -0.624 9.216 1.00 0.00 C ATOM 519 CG1 ILE A 35 -0.832 -0.129 9.688 1.00 0.00 C ATOM 520 CG2 ILE A 35 -2.703 0.219 8.054 1.00 0.00 C ATOM 521 CD1 ILE A 35 0.267 -0.330 8.666 1.00 0.00 C ATOM 0 H ILE A 35 -1.864 -1.837 11.397 1.00 0.00 H new ATOM 0 HA ILE A 35 -3.411 0.443 10.647 1.00 0.00 H new ATOM 0 HB ILE A 35 -2.094 -1.653 8.873 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.902 0.931 9.931 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.563 -0.650 10.607 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -1.978 0.188 7.241 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -3.657 -0.176 7.704 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -2.835 1.250 8.383 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.209 0.043 9.067 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.364 -1.392 8.440 1.00 0.00 H new ATOM 0 HD13 ILE A 35 0.020 0.214 7.754 1.00 0.00 H new ATOM 533 N ALA A 36 -4.571 -2.580 10.076 1.00 0.00 N ATOM 534 CA ALA A 36 -5.752 -3.337 9.683 1.00 0.00 C ATOM 535 C ALA A 36 -6.920 -3.066 10.624 1.00 0.00 C ATOM 536 O ALA A 36 -8.074 -3.016 10.200 1.00 0.00 O ATOM 537 CB ALA A 36 -5.435 -4.824 9.645 1.00 0.00 C ATOM 0 H ALA A 36 -3.818 -3.146 10.467 1.00 0.00 H new ATOM 0 HA ALA A 36 -6.045 -3.012 8.684 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -6.326 -5.379 9.350 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -4.638 -5.008 8.925 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -5.114 -5.153 10.633 1.00 0.00 H new ATOM 543 N ALA A 37 -6.613 -2.892 11.906 1.00 0.00 N ATOM 544 CA ALA A 37 -7.638 -2.628 12.908 1.00 0.00 C ATOM 545 C ALA A 37 -8.151 -1.196 12.807 1.00 0.00 C ATOM 546 O ALA A 37 -9.356 -0.952 12.864 1.00 0.00 O ATOM 547 CB ALA A 37 -7.093 -2.899 14.302 1.00 0.00 C ATOM 0 H ALA A 37 -5.663 -2.929 12.275 1.00 0.00 H new ATOM 0 HA ALA A 37 -8.476 -3.299 12.720 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -7.868 -2.698 15.041 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -6.783 -3.942 14.375 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -6.236 -2.252 14.490 1.00 0.00 H new ATOM 553 N GLU A 38 -7.228 -0.251 12.661 1.00 0.00 N ATOM 554 CA GLU A 38 -7.589 1.159 12.554 1.00 0.00 C ATOM 555 C GLU A 38 -8.443 1.412 11.317 1.00 0.00 C ATOM 556 O GLU A 38 -9.612 1.784 11.423 1.00 0.00 O ATOM 557 CB GLU A 38 -6.330 2.025 12.505 1.00 0.00 C ATOM 558 CG GLU A 38 -6.474 3.351 13.235 1.00 0.00 C ATOM 559 CD GLU A 38 -5.160 4.098 13.356 1.00 0.00 C ATOM 560 OE1 GLU A 38 -4.428 3.855 14.339 1.00 0.00 O ATOM 561 OE2 GLU A 38 -4.863 4.923 12.468 1.00 0.00 O ATOM 0 H GLU A 38 -6.226 -0.435 12.614 1.00 0.00 H new ATOM 0 HA GLU A 38 -8.173 1.426 13.435 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.500 1.469 12.940 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -6.073 2.219 11.464 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -7.195 3.975 12.707 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.878 3.171 14.231 1.00 0.00 H new ATOM 568 N ALA A 39 -7.854 1.210 10.143 1.00 0.00 N ATOM 569 CA ALA A 39 -8.562 1.418 8.885 1.00 0.00 C ATOM 570 C ALA A 39 -9.803 0.535 8.800 1.00 0.00 C ATOM 571 O ALA A 39 -10.855 0.971 8.334 1.00 0.00 O ATOM 572 CB ALA A 39 -7.637 1.147 7.709 1.00 0.00 C ATOM 0 H ALA A 39 -6.887 0.902 10.036 1.00 0.00 H new ATOM 0 HA ALA A 39 -8.886 2.458 8.846 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.178 1.306 6.776 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -6.784 1.824 7.754 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -7.285 0.116 7.753 1.00 0.00 H new ATOM 578 N GLY A 40 -9.671 -0.707 9.253 1.00 0.00 N ATOM 579 CA GLY A 40 -10.789 -1.631 9.219 1.00 0.00 C ATOM 580 C GLY A 40 -10.606 -2.727 8.187 1.00 0.00 C ATOM 581 O GLY A 40 -11.580 -3.273 7.671 1.00 0.00 O ATOM 0 H GLY A 40 -8.810 -1.090 9.643 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -10.914 -2.081 10.204 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -11.704 -1.081 9.001 1.00 0.00 H new ATOM 585 N LEU A 41 -9.351 -3.049 7.885 1.00 0.00 N ATOM 586 CA LEU A 41 -9.042 -4.087 6.908 1.00 0.00 C ATOM 587 C LEU A 41 -8.272 -5.231 7.558 1.00 0.00 C ATOM 588 O LEU A 41 -8.141 -5.290 8.780 1.00 0.00 O ATOM 589 CB LEU A 41 -8.231 -3.501 5.751 1.00 0.00 C ATOM 590 CG LEU A 41 -8.780 -2.198 5.167 1.00 0.00 C ATOM 591 CD1 LEU A 41 -7.649 -1.340 4.621 1.00 0.00 C ATOM 592 CD2 LEU A 41 -9.802 -2.492 4.080 1.00 0.00 C ATOM 0 H LEU A 41 -8.533 -2.606 8.303 1.00 0.00 H new ATOM 0 HA LEU A 41 -9.982 -4.480 6.520 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -7.212 -3.326 6.095 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -8.176 -4.243 4.954 1.00 0.00 H new ATOM 0 HG LEU A 41 -9.276 -1.644 5.964 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -8.058 -0.417 4.210 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -6.953 -1.101 5.425 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -7.124 -1.886 3.837 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -10.183 -1.554 3.675 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -9.330 -3.066 3.283 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -10.627 -3.066 4.502 1.00 0.00 H new ATOM 604 N THR A 42 -7.763 -6.140 6.733 1.00 0.00 N ATOM 605 CA THR A 42 -7.005 -7.284 7.228 1.00 0.00 C ATOM 606 C THR A 42 -5.520 -7.130 6.915 1.00 0.00 C ATOM 607 O THR A 42 -5.139 -6.379 6.016 1.00 0.00 O ATOM 608 CB THR A 42 -7.535 -8.579 6.611 1.00 0.00 C ATOM 609 OG1 THR A 42 -7.338 -8.584 5.209 1.00 0.00 O ATOM 610 CG2 THR A 42 -9.009 -8.804 6.869 1.00 0.00 C ATOM 0 H THR A 42 -7.862 -6.107 5.718 1.00 0.00 H new ATOM 0 HA THR A 42 -7.128 -7.328 8.310 1.00 0.00 H new ATOM 0 HB THR A 42 -6.972 -9.380 7.091 1.00 0.00 H new ATOM 0 HG1 THR A 42 -7.682 -9.421 4.833 1.00 0.00 H new ATOM 0 HG21 THR A 42 -9.321 -9.739 6.405 1.00 0.00 H new ATOM 0 HG22 THR A 42 -9.187 -8.855 7.943 1.00 0.00 H new ATOM 0 HG23 THR A 42 -9.583 -7.980 6.445 1.00 0.00 H new ATOM 618 N GLU A 43 -4.685 -7.844 7.662 1.00 0.00 N ATOM 619 CA GLU A 43 -3.241 -7.788 7.464 1.00 0.00 C ATOM 620 C GLU A 43 -2.869 -8.214 6.048 1.00 0.00 C ATOM 621 O GLU A 43 -1.881 -7.742 5.486 1.00 0.00 O ATOM 622 CB GLU A 43 -2.531 -8.682 8.483 1.00 0.00 C ATOM 623 CG GLU A 43 -2.465 -8.081 9.878 1.00 0.00 C ATOM 624 CD GLU A 43 -2.487 -9.135 10.967 1.00 0.00 C ATOM 625 OE1 GLU A 43 -1.553 -9.963 11.011 1.00 0.00 O ATOM 626 OE2 GLU A 43 -3.438 -9.133 11.776 1.00 0.00 O ATOM 0 H GLU A 43 -4.984 -8.469 8.411 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.919 -6.757 7.609 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -3.046 -9.641 8.534 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -1.518 -8.882 8.134 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.556 -7.486 9.971 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.306 -7.402 10.017 1.00 0.00 H new ATOM 633 N GLU A 44 -3.666 -9.112 5.477 1.00 0.00 N ATOM 634 CA GLU A 44 -3.421 -9.603 4.126 1.00 0.00 C ATOM 635 C GLU A 44 -3.515 -8.470 3.110 1.00 0.00 C ATOM 636 O GLU A 44 -2.584 -8.235 2.339 1.00 0.00 O ATOM 637 CB GLU A 44 -4.420 -10.706 3.773 1.00 0.00 C ATOM 638 CG GLU A 44 -4.199 -11.310 2.396 1.00 0.00 C ATOM 639 CD GLU A 44 -2.827 -11.937 2.249 1.00 0.00 C ATOM 640 OE1 GLU A 44 -1.857 -11.190 2.002 1.00 0.00 O ATOM 641 OE2 GLU A 44 -2.722 -13.175 2.380 1.00 0.00 O ATOM 0 H GLU A 44 -4.487 -9.514 5.929 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.412 -10.013 4.092 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.356 -11.496 4.521 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -5.430 -10.300 3.824 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -4.962 -12.065 2.208 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -4.324 -10.536 1.639 1.00 0.00 H new ATOM 648 N GLN A 45 -4.645 -7.771 3.114 1.00 0.00 N ATOM 649 CA GLN A 45 -4.862 -6.662 2.192 1.00 0.00 C ATOM 650 C GLN A 45 -3.830 -5.561 2.414 1.00 0.00 C ATOM 651 O GLN A 45 -3.274 -5.016 1.460 1.00 0.00 O ATOM 652 CB GLN A 45 -6.273 -6.097 2.364 1.00 0.00 C ATOM 653 CG GLN A 45 -7.295 -6.715 1.424 1.00 0.00 C ATOM 654 CD GLN A 45 -8.377 -5.736 1.013 1.00 0.00 C ATOM 655 OE1 GLN A 45 -8.536 -5.427 -0.167 1.00 0.00 O ATOM 656 NE2 GLN A 45 -9.128 -5.240 1.990 1.00 0.00 N ATOM 0 H GLN A 45 -5.425 -7.953 3.746 1.00 0.00 H new ATOM 0 HA GLN A 45 -4.751 -7.040 1.176 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -6.596 -6.255 3.393 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -6.246 -5.020 2.201 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -6.787 -7.084 0.533 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -7.755 -7.576 1.909 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -8.962 -5.524 2.955 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -9.871 -4.575 1.775 1.00 0.00 H new ATOM 665 N THR A 46 -3.578 -5.238 3.678 1.00 0.00 N ATOM 666 CA THR A 46 -2.613 -4.202 4.025 1.00 0.00 C ATOM 667 C THR A 46 -1.212 -4.584 3.557 1.00 0.00 C ATOM 668 O THR A 46 -0.409 -3.720 3.202 1.00 0.00 O ATOM 669 CB THR A 46 -2.610 -3.964 5.536 1.00 0.00 C ATOM 670 OG1 THR A 46 -3.931 -3.799 6.019 1.00 0.00 O ATOM 671 CG2 THR A 46 -1.815 -2.744 5.948 1.00 0.00 C ATOM 0 H THR A 46 -4.029 -5.679 4.479 1.00 0.00 H new ATOM 0 HA THR A 46 -2.908 -3.283 3.519 1.00 0.00 H new ATOM 0 HB THR A 46 -2.139 -4.847 5.967 1.00 0.00 H new ATOM 0 HG1 THR A 46 -4.348 -4.678 6.138 1.00 0.00 H new ATOM 0 HG21 THR A 46 -1.854 -2.633 7.032 1.00 0.00 H new ATOM 0 HG22 THR A 46 -0.778 -2.862 5.632 1.00 0.00 H new ATOM 0 HG23 THR A 46 -2.239 -1.857 5.477 1.00 0.00 H new ATOM 679 N GLN A 47 -0.927 -5.881 3.557 1.00 0.00 N ATOM 680 CA GLN A 47 0.377 -6.376 3.132 1.00 0.00 C ATOM 681 C GLN A 47 0.584 -6.152 1.637 1.00 0.00 C ATOM 682 O GLN A 47 1.677 -5.793 1.199 1.00 0.00 O ATOM 683 CB GLN A 47 0.512 -7.866 3.459 1.00 0.00 C ATOM 684 CG GLN A 47 1.950 -8.357 3.474 1.00 0.00 C ATOM 685 CD GLN A 47 2.054 -9.859 3.293 1.00 0.00 C ATOM 686 OE1 GLN A 47 1.988 -10.367 2.174 1.00 0.00 O ATOM 687 NE2 GLN A 47 2.218 -10.578 4.398 1.00 0.00 N ATOM 0 H GLN A 47 -1.581 -6.608 3.846 1.00 0.00 H new ATOM 0 HA GLN A 47 1.142 -5.820 3.674 1.00 0.00 H new ATOM 0 HB2 GLN A 47 0.061 -8.058 4.433 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -0.053 -8.443 2.727 1.00 0.00 H new ATOM 0 HG2 GLN A 47 2.508 -7.859 2.681 1.00 0.00 H new ATOM 0 HG3 GLN A 47 2.417 -8.075 4.418 1.00 0.00 H new ATOM 0 HE21 GLN A 47 2.267 -10.115 5.305 1.00 0.00 H new ATOM 0 HE22 GLN A 47 2.295 -11.593 4.339 1.00 0.00 H new ATOM 696 N LYS A 48 -0.473 -6.365 0.861 1.00 0.00 N ATOM 697 CA LYS A 48 -0.408 -6.185 -0.585 1.00 0.00 C ATOM 698 C LYS A 48 -0.302 -4.706 -0.945 1.00 0.00 C ATOM 699 O LYS A 48 0.336 -4.342 -1.933 1.00 0.00 O ATOM 700 CB LYS A 48 -1.641 -6.797 -1.252 1.00 0.00 C ATOM 701 CG LYS A 48 -1.919 -8.228 -0.822 1.00 0.00 C ATOM 702 CD LYS A 48 -0.996 -9.211 -1.523 1.00 0.00 C ATOM 703 CE LYS A 48 -1.107 -10.604 -0.923 1.00 0.00 C ATOM 704 NZ LYS A 48 -1.021 -11.665 -1.964 1.00 0.00 N ATOM 0 H LYS A 48 -1.385 -6.662 1.209 1.00 0.00 H new ATOM 0 HA LYS A 48 0.484 -6.694 -0.950 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -2.511 -6.182 -1.022 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -1.509 -6.771 -2.334 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -1.793 -8.315 0.257 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -2.956 -8.480 -1.043 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -1.242 -9.250 -2.584 1.00 0.00 H new ATOM 0 HD3 LYS A 48 0.034 -8.862 -1.448 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -0.312 -10.748 -0.191 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -2.053 -10.695 -0.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -1.101 -12.600 -1.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.794 -11.543 -2.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.108 -11.595 -2.457 1.00 0.00 H new ATOM 718 N TRP A 49 -0.932 -3.860 -0.138 1.00 0.00 N ATOM 719 CA TRP A 49 -0.909 -2.420 -0.371 1.00 0.00 C ATOM 720 C TRP A 49 0.502 -1.865 -0.206 1.00 0.00 C ATOM 721 O TRP A 49 0.966 -1.068 -1.022 1.00 0.00 O ATOM 722 CB TRP A 49 -1.863 -1.711 0.592 1.00 0.00 C ATOM 723 CG TRP A 49 -2.087 -0.270 0.252 1.00 0.00 C ATOM 724 CD1 TRP A 49 -3.179 0.264 -0.371 1.00 0.00 C ATOM 725 CD2 TRP A 49 -1.198 0.823 0.513 1.00 0.00 C ATOM 726 NE1 TRP A 49 -3.023 1.622 -0.513 1.00 0.00 N ATOM 727 CE2 TRP A 49 -1.816 1.988 0.022 1.00 0.00 C ATOM 728 CE3 TRP A 49 0.059 0.928 1.115 1.00 0.00 C ATOM 729 CZ2 TRP A 49 -1.218 3.243 0.116 1.00 0.00 C ATOM 730 CZ3 TRP A 49 0.651 2.173 1.207 1.00 0.00 C ATOM 731 CH2 TRP A 49 0.012 3.316 0.710 1.00 0.00 C ATOM 0 H TRP A 49 -1.465 -4.146 0.683 1.00 0.00 H new ATOM 0 HA TRP A 49 -1.235 -2.238 -1.395 1.00 0.00 H new ATOM 0 HB2 TRP A 49 -2.821 -2.230 0.591 1.00 0.00 H new ATOM 0 HB3 TRP A 49 -1.464 -1.780 1.604 1.00 0.00 H new ATOM 0 HD1 TRP A 49 -4.039 -0.299 -0.703 1.00 0.00 H new ATOM 0 HE1 TRP A 49 -3.696 2.254 -0.946 1.00 0.00 H new ATOM 0 HE3 TRP A 49 0.559 0.052 1.501 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 -1.708 4.126 -0.266 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 1.622 2.266 1.670 1.00 0.00 H new ATOM 0 HH2 TRP A 49 0.501 4.275 0.798 1.00 0.00 H new ATOM 742 N PHE A 50 1.181 -2.293 0.853 1.00 0.00 N ATOM 743 CA PHE A 50 2.540 -1.838 1.125 1.00 0.00 C ATOM 744 C PHE A 50 3.510 -2.363 0.073 1.00 0.00 C ATOM 745 O PHE A 50 4.497 -1.706 -0.260 1.00 0.00 O ATOM 746 CB PHE A 50 2.983 -2.295 2.516 1.00 0.00 C ATOM 747 CG PHE A 50 2.538 -1.376 3.618 1.00 0.00 C ATOM 748 CD1 PHE A 50 1.194 -1.104 3.811 1.00 0.00 C ATOM 749 CD2 PHE A 50 3.465 -0.783 4.460 1.00 0.00 C ATOM 750 CE1 PHE A 50 0.781 -0.259 4.824 1.00 0.00 C ATOM 751 CE2 PHE A 50 3.060 0.062 5.475 1.00 0.00 C ATOM 752 CZ PHE A 50 1.716 0.325 5.657 1.00 0.00 C ATOM 0 H PHE A 50 0.813 -2.954 1.537 1.00 0.00 H new ATOM 0 HA PHE A 50 2.546 -0.749 1.088 1.00 0.00 H new ATOM 0 HB2 PHE A 50 2.588 -3.293 2.705 1.00 0.00 H new ATOM 0 HB3 PHE A 50 4.070 -2.373 2.535 1.00 0.00 H new ATOM 0 HD1 PHE A 50 0.459 -1.558 3.162 1.00 0.00 H new ATOM 0 HD2 PHE A 50 4.517 -0.984 4.321 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -0.270 -0.056 4.964 1.00 0.00 H new ATOM 0 HE2 PHE A 50 3.793 0.516 6.125 1.00 0.00 H new ATOM 0 HZ PHE A 50 1.397 0.986 6.449 1.00 0.00 H new ATOM 762 N LYS A 51 3.223 -3.551 -0.449 1.00 0.00 N ATOM 763 CA LYS A 51 4.070 -4.165 -1.464 1.00 0.00 C ATOM 764 C LYS A 51 3.801 -3.560 -2.838 1.00 0.00 C ATOM 765 O LYS A 51 4.728 -3.268 -3.592 1.00 0.00 O ATOM 766 CB LYS A 51 3.838 -5.677 -1.505 1.00 0.00 C ATOM 767 CG LYS A 51 4.839 -6.422 -2.372 1.00 0.00 C ATOM 768 CD LYS A 51 4.323 -6.602 -3.791 1.00 0.00 C ATOM 769 CE LYS A 51 5.347 -7.299 -4.671 1.00 0.00 C ATOM 770 NZ LYS A 51 6.529 -6.434 -4.938 1.00 0.00 N ATOM 0 H LYS A 51 2.410 -4.108 -0.185 1.00 0.00 H new ATOM 0 HA LYS A 51 5.109 -3.970 -1.200 1.00 0.00 H new ATOM 0 HB2 LYS A 51 3.885 -6.071 -0.490 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.832 -5.872 -1.877 1.00 0.00 H new ATOM 0 HG2 LYS A 51 5.781 -5.875 -2.393 1.00 0.00 H new ATOM 0 HG3 LYS A 51 5.047 -7.398 -1.933 1.00 0.00 H new ATOM 0 HD2 LYS A 51 3.401 -7.183 -3.773 1.00 0.00 H new ATOM 0 HD3 LYS A 51 4.078 -5.629 -4.217 1.00 0.00 H new ATOM 0 HE2 LYS A 51 5.673 -8.221 -4.189 1.00 0.00 H new ATOM 0 HE3 LYS A 51 4.882 -7.581 -5.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 7.130 -6.881 -5.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 6.209 -5.505 -5.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 7.074 -6.311 -4.061 1.00 0.00 H new ATOM 784 N GLN A 52 2.524 -3.372 -3.156 1.00 0.00 N ATOM 785 CA GLN A 52 2.131 -2.802 -4.439 1.00 0.00 C ATOM 786 C GLN A 52 2.507 -1.325 -4.515 1.00 0.00 C ATOM 787 O GLN A 52 2.922 -0.834 -5.566 1.00 0.00 O ATOM 788 CB GLN A 52 0.625 -2.968 -4.655 1.00 0.00 C ATOM 789 CG GLN A 52 0.250 -4.273 -5.336 1.00 0.00 C ATOM 790 CD GLN A 52 -1.153 -4.249 -5.911 1.00 0.00 C ATOM 791 OE1 GLN A 52 -1.346 -3.971 -7.094 1.00 0.00 O ATOM 792 NE2 GLN A 52 -2.141 -4.539 -5.073 1.00 0.00 N ATOM 0 H GLN A 52 1.744 -3.606 -2.542 1.00 0.00 H new ATOM 0 HA GLN A 52 2.665 -3.336 -5.225 1.00 0.00 H new ATOM 0 HB2 GLN A 52 0.120 -2.912 -3.691 1.00 0.00 H new ATOM 0 HB3 GLN A 52 0.258 -2.136 -5.256 1.00 0.00 H new ATOM 0 HG2 GLN A 52 0.962 -4.479 -6.135 1.00 0.00 H new ATOM 0 HG3 GLN A 52 0.331 -5.089 -4.618 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -1.935 -4.764 -4.100 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -3.106 -4.537 -5.402 1.00 0.00 H new ATOM 801 N ARG A 53 2.360 -0.623 -3.397 1.00 0.00 N ATOM 802 CA ARG A 53 2.683 0.797 -3.338 1.00 0.00 C ATOM 803 C ARG A 53 4.193 1.013 -3.370 1.00 0.00 C ATOM 804 O ARG A 53 4.680 1.982 -3.951 1.00 0.00 O ATOM 805 CB ARG A 53 2.094 1.424 -2.072 1.00 0.00 C ATOM 806 CG ARG A 53 1.943 2.934 -2.156 1.00 0.00 C ATOM 807 CD ARG A 53 0.862 3.330 -3.148 1.00 0.00 C ATOM 808 NE ARG A 53 0.290 4.640 -2.840 1.00 0.00 N ATOM 809 CZ ARG A 53 -0.422 5.360 -3.704 1.00 0.00 C ATOM 810 NH1 ARG A 53 -0.652 4.903 -4.928 1.00 0.00 N ATOM 811 NH2 ARG A 53 -0.904 6.540 -3.342 1.00 0.00 N ATOM 0 H ARG A 53 2.019 -1.015 -2.519 1.00 0.00 H new ATOM 0 HA ARG A 53 2.246 1.280 -4.212 1.00 0.00 H new ATOM 0 HB2 ARG A 53 1.118 0.980 -1.877 1.00 0.00 H new ATOM 0 HB3 ARG A 53 2.732 1.177 -1.223 1.00 0.00 H new ATOM 0 HG2 ARG A 53 1.698 3.332 -1.171 1.00 0.00 H new ATOM 0 HG3 ARG A 53 2.892 3.380 -2.453 1.00 0.00 H new ATOM 0 HD2 ARG A 53 1.281 3.345 -4.154 1.00 0.00 H new ATOM 0 HD3 ARG A 53 0.072 2.579 -3.143 1.00 0.00 H new ATOM 0 HE ARG A 53 0.446 5.025 -1.908 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -0.283 3.995 -5.211 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -1.198 5.459 -5.586 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -0.729 6.896 -2.402 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -1.450 7.093 -4.003 1.00 0.00 H new ATOM 825 N LEU A 54 4.929 0.102 -2.741 1.00 0.00 N ATOM 826 CA LEU A 54 6.384 0.192 -2.698 1.00 0.00 C ATOM 827 C LEU A 54 6.977 0.103 -4.102 1.00 0.00 C ATOM 828 O LEU A 54 8.029 0.678 -4.378 1.00 0.00 O ATOM 829 CB LEU A 54 6.957 -0.921 -1.816 1.00 0.00 C ATOM 830 CG LEU A 54 7.240 -0.516 -0.368 1.00 0.00 C ATOM 831 CD1 LEU A 54 7.552 -1.742 0.476 1.00 0.00 C ATOM 832 CD2 LEU A 54 8.389 0.480 -0.309 1.00 0.00 C ATOM 0 H LEU A 54 4.542 -0.706 -2.254 1.00 0.00 H new ATOM 0 HA LEU A 54 6.652 1.159 -2.272 1.00 0.00 H new ATOM 0 HB2 LEU A 54 6.259 -1.758 -1.814 1.00 0.00 H new ATOM 0 HB3 LEU A 54 7.883 -1.280 -2.265 1.00 0.00 H new ATOM 0 HG LEU A 54 6.349 -0.037 0.037 1.00 0.00 H new ATOM 0 HD11 LEU A 54 7.751 -1.436 1.503 1.00 0.00 H new ATOM 0 HD12 LEU A 54 6.700 -2.422 0.459 1.00 0.00 H new ATOM 0 HD13 LEU A 54 8.429 -2.248 0.072 1.00 0.00 H new ATOM 0 HD21 LEU A 54 8.577 0.758 0.728 1.00 0.00 H new ATOM 0 HD22 LEU A 54 9.286 0.027 -0.732 1.00 0.00 H new ATOM 0 HD23 LEU A 54 8.128 1.370 -0.881 1.00 0.00 H new ATOM 844 N ALA A 55 6.296 -0.623 -4.982 1.00 0.00 N ATOM 845 CA ALA A 55 6.755 -0.788 -6.357 1.00 0.00 C ATOM 846 C ALA A 55 6.892 0.561 -7.055 1.00 0.00 C ATOM 847 O ALA A 55 7.729 0.729 -7.942 1.00 0.00 O ATOM 848 CB ALA A 55 5.801 -1.689 -7.125 1.00 0.00 C ATOM 0 H ALA A 55 5.424 -1.107 -4.768 1.00 0.00 H new ATOM 0 HA ALA A 55 7.739 -1.256 -6.334 1.00 0.00 H new ATOM 0 HB1 ALA A 55 6.155 -1.804 -8.150 1.00 0.00 H new ATOM 0 HB2 ALA A 55 5.757 -2.666 -6.644 1.00 0.00 H new ATOM 0 HB3 ALA A 55 4.806 -1.243 -7.132 1.00 0.00 H new