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 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.85 K(o=-0.85,f=-1.8) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= 0.717 K(o=0.72,f=-0.42) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -3.74 K(o=-3.7,f=-6.2!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HE2:sc= -0.544 K(o=-0.54,f=-1.3) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 47:sc= 0.7 USER MOD Single : A 33 CYS SG : rot 62:sc= 0.209 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.0672 USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 THR OG1 : rot 77:sc= 0.823 USER MOD Single : A 47 GLN : amide:sc= -0.102 X(o=-0.1,f=-0.001) 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 -11.595 3.581 -0.029 1.00 0.00 N ATOM 95 CA THR A 9 -12.057 4.877 0.454 1.00 0.00 C ATOM 96 C THR A 9 -10.879 5.767 0.838 1.00 0.00 C ATOM 97 O THR A 9 -9.767 5.284 1.050 1.00 0.00 O ATOM 98 CB THR A 9 -12.987 4.696 1.654 1.00 0.00 C ATOM 99 OG1 THR A 9 -12.277 4.179 2.765 1.00 0.00 O ATOM 100 CG2 THR A 9 -14.148 3.765 1.378 1.00 0.00 C ATOM 0 HA THR A 9 -12.607 5.362 -0.353 1.00 0.00 H new ATOM 0 HB THR A 9 -13.382 5.690 1.865 1.00 0.00 H new ATOM 0 HG1 THR A 9 -12.889 4.072 3.523 1.00 0.00 H new ATOM 0 HG21 THR A 9 -14.768 3.681 2.271 1.00 0.00 H new ATOM 0 HG22 THR A 9 -14.746 4.162 0.557 1.00 0.00 H new ATOM 0 HG23 THR A 9 -13.768 2.780 1.107 1.00 0.00 H new ATOM 108 N GLU A 10 -11.134 7.068 0.928 1.00 0.00 N ATOM 109 CA GLU A 10 -10.095 8.027 1.287 1.00 0.00 C ATOM 110 C GLU A 10 -9.594 7.779 2.706 1.00 0.00 C ATOM 111 O GLU A 10 -8.430 8.031 3.017 1.00 0.00 O ATOM 112 CB GLU A 10 -10.627 9.456 1.163 1.00 0.00 C ATOM 113 CG GLU A 10 -11.876 9.714 1.992 1.00 0.00 C ATOM 114 CD GLU A 10 -12.328 11.159 1.929 1.00 0.00 C ATOM 115 OE1 GLU A 10 -13.128 11.492 1.029 1.00 0.00 O ATOM 116 OE2 GLU A 10 -11.884 11.958 2.780 1.00 0.00 O ATOM 0 H GLU A 10 -12.050 7.483 0.758 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.260 7.897 0.598 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.847 10.153 1.469 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.847 9.664 0.116 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.681 9.069 1.640 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.682 9.443 3.030 1.00 0.00 H new ATOM 123 N ASP A 11 -10.480 7.285 3.564 1.00 0.00 N ATOM 124 CA ASP A 11 -10.129 7.004 4.950 1.00 0.00 C ATOM 125 C ASP A 11 -9.116 5.866 5.035 1.00 0.00 C ATOM 126 O ASP A 11 -8.284 5.828 5.942 1.00 0.00 O ATOM 127 CB ASP A 11 -11.380 6.648 5.755 1.00 0.00 C ATOM 128 CG ASP A 11 -12.021 7.865 6.394 1.00 0.00 C ATOM 129 OD1 ASP A 11 -11.491 8.347 7.416 1.00 0.00 O ATOM 130 OD2 ASP A 11 -13.054 8.336 5.871 1.00 0.00 O ATOM 0 H ASP A 11 -11.448 7.071 3.323 1.00 0.00 H new ATOM 0 HA ASP A 11 -9.678 7.902 5.372 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -12.103 6.161 5.101 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -11.117 5.929 6.531 1.00 0.00 H new ATOM 135 N GLN A 12 -9.194 4.939 4.087 1.00 0.00 N ATOM 136 CA GLN A 12 -8.284 3.799 4.054 1.00 0.00 C ATOM 137 C GLN A 12 -6.950 4.185 3.424 1.00 0.00 C ATOM 138 O GLN A 12 -5.886 3.890 3.970 1.00 0.00 O ATOM 139 CB GLN A 12 -8.913 2.640 3.280 1.00 0.00 C ATOM 140 CG GLN A 12 -9.740 1.706 4.147 1.00 0.00 C ATOM 141 CD GLN A 12 -10.577 0.741 3.331 1.00 0.00 C ATOM 142 OE1 GLN A 12 -10.231 0.407 2.197 1.00 0.00 O ATOM 143 NE2 GLN A 12 -11.683 0.283 3.905 1.00 0.00 N ATOM 0 H GLN A 12 -9.878 4.954 3.331 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.100 3.482 5.081 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -9.546 3.043 2.489 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -8.123 2.067 2.795 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -9.076 1.141 4.802 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -10.395 2.296 4.788 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -11.932 0.586 4.847 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -12.284 -0.372 3.404 1.00 0.00 H new ATOM 152 N VAL A 13 -7.014 4.844 2.272 1.00 0.00 N ATOM 153 CA VAL A 13 -5.811 5.270 1.567 1.00 0.00 C ATOM 154 C VAL A 13 -5.034 6.301 2.380 1.00 0.00 C ATOM 155 O VAL A 13 -3.808 6.374 2.298 1.00 0.00 O ATOM 156 CB VAL A 13 -6.149 5.870 0.188 1.00 0.00 C ATOM 157 CG1 VAL A 13 -4.879 6.154 -0.600 1.00 0.00 C ATOM 158 CG2 VAL A 13 -7.070 4.940 -0.589 1.00 0.00 C ATOM 0 H VAL A 13 -7.886 5.095 1.807 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.196 4.381 1.427 1.00 0.00 H new ATOM 0 HB VAL A 13 -6.670 6.815 0.343 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.140 6.577 -1.570 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -4.260 6.863 -0.050 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -4.326 5.226 -0.746 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -7.297 5.381 -1.560 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.578 3.978 -0.733 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.995 4.794 -0.031 1.00 0.00 H new ATOM 168 N GLU A 14 -5.755 7.097 3.162 1.00 0.00 N ATOM 169 CA GLU A 14 -5.133 8.124 3.989 1.00 0.00 C ATOM 170 C GLU A 14 -4.310 7.500 5.111 1.00 0.00 C ATOM 171 O GLU A 14 -3.164 7.886 5.342 1.00 0.00 O ATOM 172 CB GLU A 14 -6.200 9.050 4.577 1.00 0.00 C ATOM 173 CG GLU A 14 -6.563 10.215 3.670 1.00 0.00 C ATOM 174 CD GLU A 14 -6.456 11.555 4.370 1.00 0.00 C ATOM 175 OE1 GLU A 14 -7.371 11.894 5.150 1.00 0.00 O ATOM 176 OE2 GLU A 14 -5.457 12.267 4.139 1.00 0.00 O ATOM 0 H GLU A 14 -6.771 7.051 3.240 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.464 8.706 3.356 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -7.098 8.469 4.785 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.845 9.440 5.531 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.907 10.211 2.799 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.581 10.081 3.303 1.00 0.00 H new ATOM 183 N ILE A 15 -4.902 6.535 5.807 1.00 0.00 N ATOM 184 CA ILE A 15 -4.223 5.860 6.905 1.00 0.00 C ATOM 185 C ILE A 15 -3.111 4.953 6.390 1.00 0.00 C ATOM 186 O ILE A 15 -2.017 4.914 6.953 1.00 0.00 O ATOM 187 CB ILE A 15 -5.208 5.022 7.745 1.00 0.00 C ATOM 188 CG1 ILE A 15 -6.410 5.872 8.158 1.00 0.00 C ATOM 189 CG2 ILE A 15 -4.510 4.451 8.970 1.00 0.00 C ATOM 190 CD1 ILE A 15 -7.632 5.057 8.522 1.00 0.00 C ATOM 0 H ILE A 15 -5.850 6.204 5.630 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.791 6.637 7.535 1.00 0.00 H new ATOM 0 HB ILE A 15 -5.565 4.191 7.136 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -6.130 6.492 9.010 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.664 6.548 7.341 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.219 3.862 9.552 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.683 3.815 8.654 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -4.126 5.266 9.583 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -8.445 5.726 8.804 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -7.937 4.457 7.665 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -7.395 4.400 9.359 1.00 0.00 H new ATOM 202 N LEU A 16 -3.397 4.226 5.315 1.00 0.00 N ATOM 203 CA LEU A 16 -2.419 3.320 4.724 1.00 0.00 C ATOM 204 C LEU A 16 -1.188 4.084 4.247 1.00 0.00 C ATOM 205 O LEU A 16 -0.079 3.550 4.238 1.00 0.00 O ATOM 206 CB LEU A 16 -3.044 2.555 3.555 1.00 0.00 C ATOM 207 CG LEU A 16 -4.000 1.431 3.954 1.00 0.00 C ATOM 208 CD1 LEU A 16 -4.979 1.138 2.829 1.00 0.00 C ATOM 209 CD2 LEU A 16 -3.223 0.178 4.328 1.00 0.00 C ATOM 0 H LEU A 16 -4.297 4.246 4.836 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.109 2.610 5.490 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.582 3.262 2.924 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.243 2.132 2.948 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.568 1.756 4.826 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.651 0.335 3.132 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.560 2.034 2.609 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.429 0.834 1.938 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.920 -0.612 4.609 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.628 -0.149 3.475 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.563 0.396 5.168 1.00 0.00 H new ATOM 221 N GLU A 17 -1.390 5.338 3.854 1.00 0.00 N ATOM 222 CA GLU A 17 -0.297 6.174 3.376 1.00 0.00 C ATOM 223 C GLU A 17 0.496 6.752 4.545 1.00 0.00 C ATOM 224 O GLU A 17 1.702 6.978 4.438 1.00 0.00 O ATOM 225 CB GLU A 17 -0.840 7.307 2.500 1.00 0.00 C ATOM 226 CG GLU A 17 -0.709 7.040 1.010 1.00 0.00 C ATOM 227 CD GLU A 17 -1.087 8.242 0.167 1.00 0.00 C ATOM 228 OE1 GLU A 17 -2.181 8.803 0.390 1.00 0.00 O ATOM 229 OE2 GLU A 17 -0.290 8.623 -0.716 1.00 0.00 O ATOM 0 H GLU A 17 -2.301 5.796 3.858 1.00 0.00 H new ATOM 0 HA GLU A 17 0.371 5.552 2.780 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.891 7.469 2.741 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.311 8.229 2.743 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.318 6.752 0.785 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.344 6.196 0.739 1.00 0.00 H new ATOM 236 N TYR A 18 -0.188 6.989 5.659 1.00 0.00 N ATOM 237 CA TYR A 18 0.453 7.540 6.847 1.00 0.00 C ATOM 238 C TYR A 18 1.376 6.513 7.495 1.00 0.00 C ATOM 239 O TYR A 18 2.390 6.868 8.097 1.00 0.00 O ATOM 240 CB TYR A 18 -0.600 8.004 7.854 1.00 0.00 C ATOM 241 CG TYR A 18 -0.050 8.906 8.935 1.00 0.00 C ATOM 242 CD1 TYR A 18 0.822 8.414 9.898 1.00 0.00 C ATOM 243 CD2 TYR A 18 -0.400 10.249 8.992 1.00 0.00 C ATOM 244 CE1 TYR A 18 1.329 9.234 10.889 1.00 0.00 C ATOM 245 CE2 TYR A 18 0.102 11.077 9.979 1.00 0.00 C ATOM 246 CZ TYR A 18 0.966 10.564 10.924 1.00 0.00 C ATOM 247 OH TYR A 18 1.468 11.385 11.908 1.00 0.00 O ATOM 0 H TYR A 18 -1.186 6.808 5.764 1.00 0.00 H new ATOM 0 HA TYR A 18 1.052 8.397 6.539 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.392 8.531 7.322 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.055 7.130 8.319 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.109 7.373 9.872 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.076 10.653 8.253 1.00 0.00 H new ATOM 0 HE1 TYR A 18 2.005 8.836 11.631 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.181 12.119 10.010 1.00 0.00 H new ATOM 0 HH TYR A 18 1.115 12.291 11.790 1.00 0.00 H new ATOM 257 N ASN A 19 1.019 5.239 7.368 1.00 0.00 N ATOM 258 CA ASN A 19 1.818 4.162 7.942 1.00 0.00 C ATOM 259 C ASN A 19 2.784 3.584 6.911 1.00 0.00 C ATOM 260 O ASN A 19 3.267 2.462 7.062 1.00 0.00 O ATOM 261 CB ASN A 19 0.909 3.055 8.481 1.00 0.00 C ATOM 262 CG ASN A 19 0.163 3.478 9.732 1.00 0.00 C ATOM 263 OD1 ASN A 19 0.570 3.158 10.849 1.00 0.00 O ATOM 264 ND2 ASN A 19 -0.937 4.199 9.549 1.00 0.00 N ATOM 0 H ASN A 19 0.183 4.927 6.874 1.00 0.00 H new ATOM 0 HA ASN A 19 2.401 4.579 8.763 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.191 2.771 7.712 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.508 2.171 8.700 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.482 4.511 10.353 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.237 4.441 8.605 1.00 0.00 H new ATOM 271 N PHE A 20 3.060 4.355 5.862 1.00 0.00 N ATOM 272 CA PHE A 20 3.967 3.914 4.808 1.00 0.00 C ATOM 273 C PHE A 20 5.158 4.862 4.676 1.00 0.00 C ATOM 274 O PHE A 20 6.254 4.445 4.303 1.00 0.00 O ATOM 275 CB PHE A 20 3.223 3.825 3.474 1.00 0.00 C ATOM 276 CG PHE A 20 4.064 3.284 2.353 1.00 0.00 C ATOM 277 CD1 PHE A 20 4.692 2.054 2.471 1.00 0.00 C ATOM 278 CD2 PHE A 20 4.225 4.004 1.180 1.00 0.00 C ATOM 279 CE1 PHE A 20 5.465 1.553 1.441 1.00 0.00 C ATOM 280 CE2 PHE A 20 4.997 3.509 0.146 1.00 0.00 C ATOM 281 CZ PHE A 20 5.617 2.282 0.277 1.00 0.00 C ATOM 0 H PHE A 20 2.669 5.286 5.720 1.00 0.00 H new ATOM 0 HA PHE A 20 4.342 2.927 5.077 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.346 3.190 3.598 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.863 4.817 3.201 1.00 0.00 H new ATOM 0 HD1 PHE A 20 4.576 1.480 3.379 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.741 4.964 1.072 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.949 0.593 1.546 1.00 0.00 H new ATOM 0 HE2 PHE A 20 5.115 4.081 -0.763 1.00 0.00 H new ATOM 0 HZ PHE A 20 6.220 1.892 -0.530 1.00 0.00 H new ATOM 291 N ASN A 21 4.935 6.137 4.980 1.00 0.00 N ATOM 292 CA ASN A 21 5.990 7.139 4.889 1.00 0.00 C ATOM 293 C ASN A 21 6.313 7.729 6.259 1.00 0.00 C ATOM 294 O ASN A 21 7.466 8.043 6.553 1.00 0.00 O ATOM 295 CB ASN A 21 5.576 8.255 3.928 1.00 0.00 C ATOM 296 CG ASN A 21 5.264 7.735 2.538 1.00 0.00 C ATOM 297 OD1 ASN A 21 6.157 7.305 1.809 1.00 0.00 O ATOM 298 ND2 ASN A 21 3.990 7.774 2.164 1.00 0.00 N ATOM 0 H ASN A 21 4.034 6.500 5.291 1.00 0.00 H new ATOM 0 HA ASN A 21 6.886 6.648 4.509 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.700 8.767 4.326 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.376 8.993 3.866 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.719 7.439 1.239 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.282 8.139 2.801 1.00 0.00 H new ATOM 305 N LYS A 22 5.288 7.883 7.092 1.00 0.00 N ATOM 306 CA LYS A 22 5.469 8.442 8.428 1.00 0.00 C ATOM 307 C LYS A 22 5.603 7.343 9.477 1.00 0.00 C ATOM 308 O LYS A 22 5.312 7.560 10.655 1.00 0.00 O ATOM 309 CB LYS A 22 4.294 9.357 8.781 1.00 0.00 C ATOM 310 CG LYS A 22 4.155 10.554 7.854 1.00 0.00 C ATOM 311 CD LYS A 22 3.109 10.308 6.780 1.00 0.00 C ATOM 312 CE LYS A 22 2.806 11.575 5.995 1.00 0.00 C ATOM 313 NZ LYS A 22 1.518 11.477 5.257 1.00 0.00 N ATOM 0 H LYS A 22 4.326 7.629 6.867 1.00 0.00 H new ATOM 0 HA LYS A 22 6.392 9.022 8.424 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.371 8.777 8.753 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.416 9.713 9.804 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.882 11.435 8.434 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.116 10.766 7.386 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.461 9.533 6.099 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.194 9.937 7.241 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.770 12.424 6.677 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.615 11.767 5.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.349 12.361 4.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.561 10.682 4.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.742 11.319 5.932 1.00 0.00 H new ATOM 327 N VAL A 23 6.044 6.164 9.049 1.00 0.00 N ATOM 328 CA VAL A 23 6.216 5.038 9.959 1.00 0.00 C ATOM 329 C VAL A 23 7.247 4.050 9.422 1.00 0.00 C ATOM 330 O VAL A 23 8.344 3.925 9.967 1.00 0.00 O ATOM 331 CB VAL A 23 4.884 4.298 10.199 1.00 0.00 C ATOM 332 CG1 VAL A 23 5.066 3.174 11.210 1.00 0.00 C ATOM 333 CG2 VAL A 23 3.810 5.269 10.665 1.00 0.00 C ATOM 0 H VAL A 23 6.288 5.964 8.079 1.00 0.00 H new ATOM 0 HA VAL A 23 6.569 5.448 10.906 1.00 0.00 H new ATOM 0 HB VAL A 23 4.563 3.858 9.255 1.00 0.00 H new ATOM 0 HG11 VAL A 23 4.114 2.666 11.364 1.00 0.00 H new ATOM 0 HG12 VAL A 23 5.801 2.462 10.834 1.00 0.00 H new ATOM 0 HG13 VAL A 23 5.413 3.589 12.156 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.878 4.729 10.829 1.00 0.00 H new ATOM 0 HG22 VAL A 23 4.125 5.741 11.596 1.00 0.00 H new ATOM 0 HG23 VAL A 23 3.657 6.034 9.904 1.00 0.00 H new ATOM 343 N ASN A 24 6.889 3.351 8.350 1.00 0.00 N ATOM 344 CA ASN A 24 7.785 2.375 7.740 1.00 0.00 C ATOM 345 C ASN A 24 7.156 1.764 6.492 1.00 0.00 C ATOM 346 O ASN A 24 5.966 1.942 6.234 1.00 0.00 O ATOM 347 CB ASN A 24 8.130 1.272 8.743 1.00 0.00 C ATOM 348 CG ASN A 24 6.895 0.634 9.347 1.00 0.00 C ATOM 349 OD1 ASN A 24 5.900 0.404 8.659 1.00 0.00 O ATOM 350 ND2 ASN A 24 6.953 0.343 10.642 1.00 0.00 N ATOM 0 H ASN A 24 5.985 3.442 7.886 1.00 0.00 H new ATOM 0 HA ASN A 24 8.700 2.891 7.448 1.00 0.00 H new ATOM 0 HB2 ASN A 24 8.725 0.506 8.246 1.00 0.00 H new ATOM 0 HB3 ASN A 24 8.747 1.689 9.539 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.153 -0.088 11.104 1.00 0.00 H new ATOM 0 HD22 ASN A 24 7.798 0.551 11.174 1.00 0.00 H new ATOM 357 N LYS A 25 7.964 1.044 5.720 1.00 0.00 N ATOM 358 CA LYS A 25 7.487 0.407 4.499 1.00 0.00 C ATOM 359 C LYS A 25 7.450 -1.109 4.655 1.00 0.00 C ATOM 360 O LYS A 25 6.599 -1.783 4.075 1.00 0.00 O ATOM 361 CB LYS A 25 8.383 0.787 3.318 1.00 0.00 C ATOM 362 CG LYS A 25 8.322 2.263 2.959 1.00 0.00 C ATOM 363 CD LYS A 25 8.935 3.128 4.048 1.00 0.00 C ATOM 364 CE LYS A 25 9.507 4.416 3.479 1.00 0.00 C ATOM 365 NZ LYS A 25 10.631 4.938 4.305 1.00 0.00 N ATOM 0 H LYS A 25 8.952 0.888 5.919 1.00 0.00 H new ATOM 0 HA LYS A 25 6.474 0.760 4.307 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.413 0.521 3.554 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.093 0.198 2.448 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.848 2.432 2.020 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.285 2.557 2.800 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.178 3.364 4.796 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.723 2.572 4.556 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.856 4.240 2.461 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.720 5.168 3.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.993 5.817 3.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.293 5.131 5.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.393 4.231 4.340 1.00 0.00 H new ATOM 379 N HIS A 26 8.377 -1.639 5.446 1.00 0.00 N ATOM 380 CA HIS A 26 8.451 -3.077 5.682 1.00 0.00 C ATOM 381 C HIS A 26 8.285 -3.393 7.167 1.00 0.00 C ATOM 382 O HIS A 26 9.184 -3.951 7.798 1.00 0.00 O ATOM 383 CB HIS A 26 9.785 -3.629 5.173 1.00 0.00 C ATOM 384 CG HIS A 26 9.728 -4.124 3.761 1.00 0.00 C ATOM 385 ND1 HIS A 26 9.893 -5.451 3.421 1.00 0.00 N ATOM 386 CD2 HIS A 26 9.524 -3.462 2.597 1.00 0.00 C ATOM 387 CE1 HIS A 26 9.793 -5.583 2.110 1.00 0.00 C ATOM 388 NE2 HIS A 26 9.569 -4.392 1.588 1.00 0.00 N ATOM 0 H HIS A 26 9.088 -1.095 5.935 1.00 0.00 H new ATOM 0 HA HIS A 26 7.638 -3.555 5.136 1.00 0.00 H new ATOM 0 HB2 HIS A 26 10.543 -2.849 5.246 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.103 -4.444 5.823 1.00 0.00 H new ATOM 0 HD1 HIS A 26 10.065 -6.211 4.079 1.00 0.00 H new ATOM 0 HD2 HIS A 26 9.357 -2.401 2.484 1.00 0.00 H new ATOM 0 HE1 HIS A 26 9.880 -6.508 1.560 1.00 0.00 H new ATOM 397 N PRO A 27 7.126 -3.037 7.749 1.00 0.00 N ATOM 398 CA PRO A 27 6.846 -3.285 9.166 1.00 0.00 C ATOM 399 C PRO A 27 6.709 -4.771 9.478 1.00 0.00 C ATOM 400 O PRO A 27 6.903 -5.618 8.606 1.00 0.00 O ATOM 401 CB PRO A 27 5.514 -2.564 9.401 1.00 0.00 C ATOM 402 CG PRO A 27 4.875 -2.497 8.058 1.00 0.00 C ATOM 403 CD PRO A 27 6.001 -2.368 7.070 1.00 0.00 C ATOM 0 HA PRO A 27 7.654 -2.932 9.807 1.00 0.00 H new ATOM 0 HB2 PRO A 27 4.889 -3.108 10.109 1.00 0.00 H new ATOM 0 HB3 PRO A 27 5.671 -1.568 9.814 1.00 0.00 H new ATOM 0 HG2 PRO A 27 4.284 -3.392 7.862 1.00 0.00 H new ATOM 0 HG3 PRO A 27 4.197 -1.646 7.990 1.00 0.00 H new ATOM 0 HD2 PRO A 27 5.761 -2.848 6.121 1.00 0.00 H new ATOM 0 HD3 PRO A 27 6.226 -1.324 6.851 1.00 0.00 H new ATOM 411 N ASP A 28 6.376 -5.081 10.727 1.00 0.00 N ATOM 412 CA ASP A 28 6.214 -6.467 11.154 1.00 0.00 C ATOM 413 C ASP A 28 4.738 -6.833 11.269 1.00 0.00 C ATOM 414 O ASP A 28 3.873 -5.958 11.326 1.00 0.00 O ATOM 415 CB ASP A 28 6.912 -6.697 12.496 1.00 0.00 C ATOM 416 CG ASP A 28 6.640 -5.588 13.492 1.00 0.00 C ATOM 417 OD1 ASP A 28 5.528 -5.562 14.062 1.00 0.00 O ATOM 418 OD2 ASP A 28 7.537 -4.746 13.704 1.00 0.00 O ATOM 0 H ASP A 28 6.213 -4.392 11.461 1.00 0.00 H new ATOM 0 HA ASP A 28 6.672 -7.107 10.400 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.580 -7.647 12.916 1.00 0.00 H new ATOM 0 HB3 ASP A 28 7.987 -6.778 12.333 1.00 0.00 H new ATOM 423 N PRO A 29 4.427 -8.141 11.305 1.00 0.00 N ATOM 424 CA PRO A 29 3.046 -8.620 11.413 1.00 0.00 C ATOM 425 C PRO A 29 2.313 -8.009 12.603 1.00 0.00 C ATOM 426 O PRO A 29 1.091 -7.867 12.585 1.00 0.00 O ATOM 427 CB PRO A 29 3.203 -10.132 11.600 1.00 0.00 C ATOM 428 CG PRO A 29 4.526 -10.454 10.996 1.00 0.00 C ATOM 429 CD PRO A 29 5.395 -9.251 11.241 1.00 0.00 C ATOM 0 HA PRO A 29 2.452 -8.346 10.541 1.00 0.00 H new ATOM 0 HB2 PRO A 29 3.172 -10.406 12.655 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.399 -10.677 11.106 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.956 -11.346 11.451 1.00 0.00 H new ATOM 0 HG3 PRO A 29 4.430 -10.655 9.929 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.961 -9.345 12.168 1.00 0.00 H new ATOM 0 HD3 PRO A 29 6.119 -9.108 10.439 1.00 0.00 H new ATOM 437 N THR A 30 3.069 -7.647 13.634 1.00 0.00 N ATOM 438 CA THR A 30 2.492 -7.049 14.832 1.00 0.00 C ATOM 439 C THR A 30 2.041 -5.617 14.562 1.00 0.00 C ATOM 440 O THR A 30 0.919 -5.236 14.897 1.00 0.00 O ATOM 441 CB THR A 30 3.506 -7.068 15.977 1.00 0.00 C ATOM 442 OG1 THR A 30 4.232 -8.284 15.982 1.00 0.00 O ATOM 443 CG2 THR A 30 2.870 -6.907 17.340 1.00 0.00 C ATOM 0 H THR A 30 4.083 -7.757 13.664 1.00 0.00 H new ATOM 0 HA THR A 30 1.621 -7.638 15.118 1.00 0.00 H new ATOM 0 HB THR A 30 4.163 -6.217 15.797 1.00 0.00 H new ATOM 0 HG1 THR A 30 4.877 -8.277 16.720 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.644 -6.929 18.107 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.342 -5.955 17.385 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.166 -7.721 17.511 1.00 0.00 H new ATOM 451 N THR A 31 2.921 -4.830 13.952 1.00 0.00 N ATOM 452 CA THR A 31 2.613 -3.440 13.636 1.00 0.00 C ATOM 453 C THR A 31 1.557 -3.353 12.539 1.00 0.00 C ATOM 454 O THR A 31 0.714 -2.456 12.544 1.00 0.00 O ATOM 455 CB THR A 31 3.881 -2.703 13.200 1.00 0.00 C ATOM 456 OG1 THR A 31 4.938 -2.939 14.113 1.00 0.00 O ATOM 457 CG2 THR A 31 3.693 -1.205 13.091 1.00 0.00 C ATOM 0 H THR A 31 3.853 -5.131 13.667 1.00 0.00 H new ATOM 0 HA THR A 31 2.216 -2.967 14.535 1.00 0.00 H new ATOM 0 HB THR A 31 4.119 -3.096 12.212 1.00 0.00 H new ATOM 0 HG1 THR A 31 4.987 -3.897 14.316 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.629 -0.743 12.778 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.918 -0.988 12.356 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.397 -0.804 14.060 1.00 0.00 H new ATOM 465 N LEU A 32 1.610 -4.291 11.598 1.00 0.00 N ATOM 466 CA LEU A 32 0.658 -4.320 10.494 1.00 0.00 C ATOM 467 C LEU A 32 -0.769 -4.486 11.006 1.00 0.00 C ATOM 468 O LEU A 32 -1.718 -3.990 10.399 1.00 0.00 O ATOM 469 CB LEU A 32 1.000 -5.456 9.528 1.00 0.00 C ATOM 470 CG LEU A 32 0.670 -5.180 8.061 1.00 0.00 C ATOM 471 CD1 LEU A 32 1.420 -3.953 7.566 1.00 0.00 C ATOM 472 CD2 LEU A 32 1.003 -6.392 7.203 1.00 0.00 C ATOM 0 H LEU A 32 2.302 -5.040 11.578 1.00 0.00 H new ATOM 0 HA LEU A 32 0.726 -3.369 9.966 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.065 -5.674 9.610 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.466 -6.353 9.842 1.00 0.00 H new ATOM 0 HG LEU A 32 -0.399 -4.984 7.980 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.172 -3.773 6.520 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.133 -3.086 8.162 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.493 -4.119 7.661 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.762 -6.178 6.162 1.00 0.00 H new ATOM 0 HD22 LEU A 32 2.066 -6.619 7.290 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.420 -7.249 7.542 1.00 0.00 H new ATOM 484 N CYS A 33 -0.912 -5.188 12.125 1.00 0.00 N ATOM 485 CA CYS A 33 -2.225 -5.419 12.718 1.00 0.00 C ATOM 486 C CYS A 33 -2.826 -4.117 13.235 1.00 0.00 C ATOM 487 O CYS A 33 -4.037 -3.909 13.163 1.00 0.00 O ATOM 488 CB CYS A 33 -2.121 -6.436 13.856 1.00 0.00 C ATOM 489 SG CYS A 33 -3.714 -7.105 14.394 1.00 0.00 S ATOM 0 H CYS A 33 -0.137 -5.606 12.639 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.881 -5.817 11.944 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.482 -7.259 13.536 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.631 -5.964 14.707 1.00 0.00 H new ATOM 0 HG CYS A 33 -4.279 -7.731 13.404 1.00 0.00 H new ATOM 495 N LEU A 34 -1.972 -3.243 13.758 1.00 0.00 N ATOM 496 CA LEU A 34 -2.420 -1.961 14.287 1.00 0.00 C ATOM 497 C LEU A 34 -3.029 -1.101 13.185 1.00 0.00 C ATOM 498 O LEU A 34 -3.940 -0.310 13.431 1.00 0.00 O ATOM 499 CB LEU A 34 -1.252 -1.218 14.942 1.00 0.00 C ATOM 500 CG LEU A 34 -0.703 -1.868 16.213 1.00 0.00 C ATOM 501 CD1 LEU A 34 0.613 -1.222 16.616 1.00 0.00 C ATOM 502 CD2 LEU A 34 -1.717 -1.768 17.342 1.00 0.00 C ATOM 0 H LEU A 34 -0.966 -3.400 13.827 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.186 -2.155 15.038 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.443 -1.133 14.217 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.574 -0.204 15.180 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.519 -2.923 16.010 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.989 -1.697 17.522 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.340 -1.346 15.813 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.455 -0.160 16.802 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.310 -2.235 18.239 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.933 -0.719 17.545 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -2.636 -2.278 17.052 1.00 0.00 H new ATOM 514 N ILE A 35 -2.520 -1.260 11.968 1.00 0.00 N ATOM 515 CA ILE A 35 -3.013 -0.500 10.826 1.00 0.00 C ATOM 516 C ILE A 35 -4.335 -1.066 10.318 1.00 0.00 C ATOM 517 O ILE A 35 -5.257 -0.320 9.989 1.00 0.00 O ATOM 518 CB ILE A 35 -1.995 -0.494 9.671 1.00 0.00 C ATOM 519 CG1 ILE A 35 -0.604 -0.123 10.190 1.00 0.00 C ATOM 520 CG2 ILE A 35 -2.434 0.470 8.580 1.00 0.00 C ATOM 521 CD1 ILE A 35 0.504 -0.389 9.194 1.00 0.00 C ATOM 0 H ILE A 35 -1.765 -1.909 11.747 1.00 0.00 H new ATOM 0 HA ILE A 35 -3.166 0.523 11.171 1.00 0.00 H new ATOM 0 HB ILE A 35 -1.948 -1.496 9.244 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.595 0.934 10.458 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.404 -0.685 11.102 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -1.703 0.462 7.771 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -3.406 0.164 8.194 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -2.508 1.476 8.992 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.461 -0.102 9.630 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.522 -1.450 8.944 1.00 0.00 H new ATOM 0 HD13 ILE A 35 0.328 0.194 8.290 1.00 0.00 H new ATOM 533 N ALA A 36 -4.421 -2.391 10.259 1.00 0.00 N ATOM 534 CA ALA A 36 -5.629 -3.059 9.792 1.00 0.00 C ATOM 535 C ALA A 36 -6.819 -2.735 10.690 1.00 0.00 C ATOM 536 O ALA A 36 -7.962 -2.704 10.234 1.00 0.00 O ATOM 537 CB ALA A 36 -5.406 -4.564 9.727 1.00 0.00 C ATOM 0 H ALA A 36 -3.668 -3.023 10.529 1.00 0.00 H new ATOM 0 HA ALA A 36 -5.855 -2.692 8.791 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -6.316 -5.052 9.377 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -4.589 -4.781 9.038 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -5.153 -4.938 10.719 1.00 0.00 H new ATOM 543 N ALA A 37 -6.542 -2.495 11.967 1.00 0.00 N ATOM 544 CA ALA A 37 -7.591 -2.173 12.928 1.00 0.00 C ATOM 545 C ALA A 37 -7.998 -0.706 12.827 1.00 0.00 C ATOM 546 O ALA A 37 -9.182 -0.374 12.904 1.00 0.00 O ATOM 547 CB ALA A 37 -7.130 -2.499 14.340 1.00 0.00 C ATOM 0 H ALA A 37 -5.601 -2.517 12.360 1.00 0.00 H new ATOM 0 HA ALA A 37 -8.464 -2.781 12.693 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -7.922 -2.254 15.047 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -6.897 -3.561 14.410 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -6.240 -1.916 14.576 1.00 0.00 H new ATOM 553 N GLU A 38 -7.011 0.166 12.656 1.00 0.00 N ATOM 554 CA GLU A 38 -7.268 1.597 12.544 1.00 0.00 C ATOM 555 C GLU A 38 -8.097 1.907 11.302 1.00 0.00 C ATOM 556 O GLU A 38 -9.119 2.589 11.380 1.00 0.00 O ATOM 557 CB GLU A 38 -5.949 2.371 12.498 1.00 0.00 C ATOM 558 CG GLU A 38 -5.994 3.694 13.246 1.00 0.00 C ATOM 559 CD GLU A 38 -4.651 4.076 13.837 1.00 0.00 C ATOM 560 OE1 GLU A 38 -3.733 4.408 13.058 1.00 0.00 O ATOM 561 OE2 GLU A 38 -4.517 4.043 15.078 1.00 0.00 O ATOM 0 H GLU A 38 -6.026 -0.092 12.592 1.00 0.00 H new ATOM 0 HA GLU A 38 -7.834 1.908 13.422 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.158 1.751 12.921 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.684 2.560 11.458 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.325 4.480 12.567 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.733 3.631 14.044 1.00 0.00 H new ATOM 568 N ALA A 39 -7.650 1.402 10.157 1.00 0.00 N ATOM 569 CA ALA A 39 -8.351 1.625 8.898 1.00 0.00 C ATOM 570 C ALA A 39 -9.554 0.698 8.768 1.00 0.00 C ATOM 571 O ALA A 39 -10.563 1.055 8.160 1.00 0.00 O ATOM 572 CB ALA A 39 -7.402 1.432 7.725 1.00 0.00 C ATOM 0 H ALA A 39 -6.806 0.836 10.075 1.00 0.00 H new ATOM 0 HA ALA A 39 -8.716 2.652 8.890 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -7.938 1.601 6.791 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -6.578 2.141 7.804 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -7.009 0.415 7.738 1.00 0.00 H new ATOM 578 N GLY A 40 -9.440 -0.495 9.342 1.00 0.00 N ATOM 579 CA GLY A 40 -10.526 -1.456 9.278 1.00 0.00 C ATOM 580 C GLY A 40 -10.312 -2.504 8.203 1.00 0.00 C ATOM 581 O GLY A 40 -11.272 -3.062 7.671 1.00 0.00 O ATOM 0 H GLY A 40 -8.615 -0.814 9.850 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -10.629 -1.948 10.245 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -11.461 -0.930 9.087 1.00 0.00 H new ATOM 585 N LEU A 41 -9.051 -2.772 7.882 1.00 0.00 N ATOM 586 CA LEU A 41 -8.713 -3.760 6.864 1.00 0.00 C ATOM 587 C LEU A 41 -8.046 -4.980 7.491 1.00 0.00 C ATOM 588 O LEU A 41 -7.905 -5.065 8.710 1.00 0.00 O ATOM 589 CB LEU A 41 -7.790 -3.142 5.812 1.00 0.00 C ATOM 590 CG LEU A 41 -8.391 -1.973 5.029 1.00 0.00 C ATOM 591 CD1 LEU A 41 -7.309 -0.980 4.639 1.00 0.00 C ATOM 592 CD2 LEU A 41 -9.122 -2.480 3.795 1.00 0.00 C ATOM 0 H LEU A 41 -8.245 -2.318 8.313 1.00 0.00 H new ATOM 0 HA LEU A 41 -9.637 -4.082 6.383 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -6.880 -2.799 6.305 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -7.497 -3.919 5.106 1.00 0.00 H new ATOM 0 HG LEU A 41 -9.110 -1.462 5.669 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -7.755 -0.156 4.083 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -6.829 -0.594 5.538 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -6.566 -1.478 4.016 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -9.544 -1.636 3.249 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -8.423 -3.015 3.152 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -9.924 -3.153 4.098 1.00 0.00 H new ATOM 604 N THR A 42 -7.637 -5.923 6.648 1.00 0.00 N ATOM 605 CA THR A 42 -6.984 -7.139 7.120 1.00 0.00 C ATOM 606 C THR A 42 -5.484 -7.091 6.848 1.00 0.00 C ATOM 607 O THR A 42 -5.032 -6.413 5.925 1.00 0.00 O ATOM 608 CB THR A 42 -7.598 -8.367 6.446 1.00 0.00 C ATOM 609 OG1 THR A 42 -7.166 -8.469 5.101 1.00 0.00 O ATOM 610 CG2 THR A 42 -9.111 -8.355 6.442 1.00 0.00 C ATOM 0 H THR A 42 -7.746 -5.869 5.635 1.00 0.00 H new ATOM 0 HA THR A 42 -7.137 -7.210 8.197 1.00 0.00 H new ATOM 0 HB THR A 42 -7.260 -9.219 7.036 1.00 0.00 H new ATOM 0 HG1 THR A 42 -7.568 -9.261 4.688 1.00 0.00 H new ATOM 0 HG21 THR A 42 -9.481 -9.254 5.949 1.00 0.00 H new ATOM 0 HG22 THR A 42 -9.477 -8.327 7.468 1.00 0.00 H new ATOM 0 HG23 THR A 42 -9.466 -7.475 5.906 1.00 0.00 H new ATOM 618 N GLU A 43 -4.717 -7.814 7.657 1.00 0.00 N ATOM 619 CA GLU A 43 -3.267 -7.854 7.505 1.00 0.00 C ATOM 620 C GLU A 43 -2.879 -8.347 6.114 1.00 0.00 C ATOM 621 O GLU A 43 -1.901 -7.882 5.531 1.00 0.00 O ATOM 622 CB GLU A 43 -2.646 -8.760 8.571 1.00 0.00 C ATOM 623 CG GLU A 43 -2.950 -8.321 9.994 1.00 0.00 C ATOM 624 CD GLU A 43 -4.039 -9.154 10.640 1.00 0.00 C ATOM 625 OE1 GLU A 43 -4.171 -10.342 10.279 1.00 0.00 O ATOM 626 OE2 GLU A 43 -4.760 -8.617 11.508 1.00 0.00 O ATOM 0 H GLU A 43 -5.076 -8.381 8.425 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.886 -6.841 7.632 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -3.010 -9.778 8.428 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -1.565 -8.785 8.430 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -2.042 -8.389 10.593 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.252 -7.274 9.991 1.00 0.00 H new ATOM 633 N GLU A 44 -3.653 -9.290 5.589 1.00 0.00 N ATOM 634 CA GLU A 44 -3.391 -9.847 4.266 1.00 0.00 C ATOM 635 C GLU A 44 -3.618 -8.799 3.182 1.00 0.00 C ATOM 636 O GLU A 44 -2.889 -8.749 2.191 1.00 0.00 O ATOM 637 CB GLU A 44 -4.285 -11.062 4.014 1.00 0.00 C ATOM 638 CG GLU A 44 -3.779 -11.970 2.905 1.00 0.00 C ATOM 639 CD GLU A 44 -2.890 -13.082 3.423 1.00 0.00 C ATOM 640 OE1 GLU A 44 -1.745 -12.788 3.828 1.00 0.00 O ATOM 641 OE2 GLU A 44 -3.338 -14.248 3.426 1.00 0.00 O ATOM 0 H GLU A 44 -4.467 -9.685 6.059 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.348 -10.161 4.231 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.368 -11.639 4.935 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -5.288 -10.718 3.762 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -4.630 -12.405 2.380 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -3.225 -11.376 2.178 1.00 0.00 H new ATOM 648 N GLN A 45 -4.634 -7.965 3.376 1.00 0.00 N ATOM 649 CA GLN A 45 -4.958 -6.917 2.414 1.00 0.00 C ATOM 650 C GLN A 45 -3.950 -5.775 2.495 1.00 0.00 C ATOM 651 O GLN A 45 -3.457 -5.297 1.474 1.00 0.00 O ATOM 652 CB GLN A 45 -6.371 -6.387 2.665 1.00 0.00 C ATOM 653 CG GLN A 45 -7.439 -7.090 1.842 1.00 0.00 C ATOM 654 CD GLN A 45 -8.702 -6.263 1.696 1.00 0.00 C ATOM 655 OE1 GLN A 45 -9.012 -5.770 0.612 1.00 0.00 O ATOM 656 NE2 GLN A 45 -9.437 -6.108 2.792 1.00 0.00 N ATOM 0 H GLN A 45 -5.247 -7.994 4.190 1.00 0.00 H new ATOM 0 HA GLN A 45 -4.912 -7.347 1.414 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -6.609 -6.496 3.723 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -6.395 -5.320 2.442 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -7.040 -7.315 0.853 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -7.685 -8.043 2.311 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -9.141 -6.535 3.669 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -10.298 -5.562 2.756 1.00 0.00 H new ATOM 665 N THR A 46 -3.651 -5.342 3.715 1.00 0.00 N ATOM 666 CA THR A 46 -2.701 -4.256 3.929 1.00 0.00 C ATOM 667 C THR A 46 -1.323 -4.624 3.391 1.00 0.00 C ATOM 668 O THR A 46 -0.571 -3.760 2.940 1.00 0.00 O ATOM 669 CB THR A 46 -2.607 -3.919 5.418 1.00 0.00 C ATOM 670 OG1 THR A 46 -3.899 -3.823 5.993 1.00 0.00 O ATOM 671 CG2 THR A 46 -1.885 -2.618 5.692 1.00 0.00 C ATOM 0 H THR A 46 -4.052 -5.726 4.570 1.00 0.00 H new ATOM 0 HA THR A 46 -3.060 -3.381 3.387 1.00 0.00 H new ATOM 0 HB THR A 46 -2.036 -4.734 5.863 1.00 0.00 H new ATOM 0 HG1 THR A 46 -4.263 -4.722 6.133 1.00 0.00 H new ATOM 0 HG21 THR A 46 -1.854 -2.439 6.767 1.00 0.00 H new ATOM 0 HG22 THR A 46 -0.868 -2.678 5.304 1.00 0.00 H new ATOM 0 HG23 THR A 46 -2.413 -1.799 5.203 1.00 0.00 H new ATOM 679 N GLN A 47 -0.998 -5.912 3.442 1.00 0.00 N ATOM 680 CA GLN A 47 0.291 -6.395 2.959 1.00 0.00 C ATOM 681 C GLN A 47 0.460 -6.102 1.472 1.00 0.00 C ATOM 682 O GLN A 47 1.515 -5.641 1.036 1.00 0.00 O ATOM 683 CB GLN A 47 0.422 -7.897 3.214 1.00 0.00 C ATOM 684 CG GLN A 47 1.833 -8.332 3.577 1.00 0.00 C ATOM 685 CD GLN A 47 2.018 -9.835 3.503 1.00 0.00 C ATOM 686 OE1 GLN A 47 2.410 -10.472 4.480 1.00 0.00 O ATOM 687 NE2 GLN A 47 1.735 -10.408 2.338 1.00 0.00 N ATOM 0 H GLN A 47 -1.609 -6.640 3.813 1.00 0.00 H new ATOM 0 HA GLN A 47 1.076 -5.871 3.504 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -0.255 -8.181 4.020 1.00 0.00 H new ATOM 0 HB3 GLN A 47 0.102 -8.438 2.323 1.00 0.00 H new ATOM 0 HG2 GLN A 47 2.542 -7.849 2.905 1.00 0.00 H new ATOM 0 HG3 GLN A 47 2.066 -7.990 4.585 1.00 0.00 H new ATOM 0 HE21 GLN A 47 1.413 -9.839 1.555 1.00 0.00 H new ATOM 0 HE22 GLN A 47 1.840 -11.416 2.227 1.00 0.00 H new ATOM 696 N LYS A 48 -0.586 -6.373 0.699 1.00 0.00 N ATOM 697 CA LYS A 48 -0.554 -6.140 -0.741 1.00 0.00 C ATOM 698 C LYS A 48 -0.389 -4.655 -1.047 1.00 0.00 C ATOM 699 O LYS A 48 0.276 -4.280 -2.012 1.00 0.00 O ATOM 700 CB LYS A 48 -1.833 -6.668 -1.393 1.00 0.00 C ATOM 701 CG LYS A 48 -2.123 -8.125 -1.071 1.00 0.00 C ATOM 702 CD LYS A 48 -1.132 -9.054 -1.754 1.00 0.00 C ATOM 703 CE LYS A 48 -1.513 -10.512 -1.561 1.00 0.00 C ATOM 704 NZ LYS A 48 -1.228 -11.327 -2.774 1.00 0.00 N ATOM 0 H LYS A 48 -1.467 -6.754 1.045 1.00 0.00 H new ATOM 0 HA LYS A 48 0.302 -6.675 -1.152 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -2.676 -6.058 -1.067 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -1.754 -6.552 -2.474 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -2.081 -8.276 0.008 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.136 -8.374 -1.388 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -1.091 -8.825 -2.819 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.133 -8.881 -1.353 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -0.965 -10.921 -0.712 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -2.573 -10.581 -1.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -1.502 -12.315 -2.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.770 -10.953 -3.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.212 -11.283 -2.991 1.00 0.00 H new ATOM 718 N TRP A 49 -0.998 -3.813 -0.219 1.00 0.00 N ATOM 719 CA TRP A 49 -0.918 -2.369 -0.401 1.00 0.00 C ATOM 720 C TRP A 49 0.529 -1.891 -0.331 1.00 0.00 C ATOM 721 O TRP A 49 0.991 -1.149 -1.197 1.00 0.00 O ATOM 722 CB TRP A 49 -1.756 -1.653 0.659 1.00 0.00 C ATOM 723 CG TRP A 49 -2.042 -0.220 0.324 1.00 0.00 C ATOM 724 CD1 TRP A 49 -3.179 0.277 -0.243 1.00 0.00 C ATOM 725 CD2 TRP A 49 -1.174 0.899 0.533 1.00 0.00 C ATOM 726 NE1 TRP A 49 -3.073 1.638 -0.399 1.00 0.00 N ATOM 727 CE2 TRP A 49 -1.850 2.044 0.070 1.00 0.00 C ATOM 728 CE3 TRP A 49 0.109 1.046 1.067 1.00 0.00 C ATOM 729 CZ2 TRP A 49 -1.287 3.316 0.126 1.00 0.00 C ATOM 730 CZ3 TRP A 49 0.668 2.309 1.122 1.00 0.00 C ATOM 731 CH2 TRP A 49 -0.029 3.429 0.653 1.00 0.00 C ATOM 0 H TRP A 49 -1.553 -4.106 0.585 1.00 0.00 H new ATOM 0 HA TRP A 49 -1.313 -2.130 -1.388 1.00 0.00 H new ATOM 0 HB2 TRP A 49 -2.699 -2.184 0.785 1.00 0.00 H new ATOM 0 HB3 TRP A 49 -1.234 -1.698 1.615 1.00 0.00 H new ATOM 0 HD1 TRP A 49 -4.037 -0.313 -0.528 1.00 0.00 H new ATOM 0 HE1 TRP A 49 -3.787 2.247 -0.798 1.00 0.00 H new ATOM 0 HE3 TRP A 49 0.654 0.188 1.430 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 -1.823 4.182 -0.233 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 1.659 2.434 1.534 1.00 0.00 H new ATOM 0 HH2 TRP A 49 0.436 4.402 0.708 1.00 0.00 H new ATOM 742 N PHE A 50 1.237 -2.319 0.708 1.00 0.00 N ATOM 743 CA PHE A 50 2.632 -1.935 0.893 1.00 0.00 C ATOM 744 C PHE A 50 3.524 -2.594 -0.154 1.00 0.00 C ATOM 745 O PHE A 50 4.555 -2.043 -0.541 1.00 0.00 O ATOM 746 CB PHE A 50 3.105 -2.319 2.296 1.00 0.00 C ATOM 747 CG PHE A 50 2.615 -1.390 3.371 1.00 0.00 C ATOM 748 CD1 PHE A 50 1.257 -1.213 3.586 1.00 0.00 C ATOM 749 CD2 PHE A 50 3.511 -0.692 4.164 1.00 0.00 C ATOM 750 CE1 PHE A 50 0.803 -0.359 4.572 1.00 0.00 C ATOM 751 CE2 PHE A 50 3.063 0.163 5.153 1.00 0.00 C ATOM 752 CZ PHE A 50 1.707 0.329 5.357 1.00 0.00 C ATOM 0 H PHE A 50 0.868 -2.932 1.435 1.00 0.00 H new ATOM 0 HA PHE A 50 2.703 -0.854 0.774 1.00 0.00 H new ATOM 0 HB2 PHE A 50 2.767 -3.331 2.520 1.00 0.00 H new ATOM 0 HB3 PHE A 50 4.195 -2.336 2.311 1.00 0.00 H new ATOM 0 HD1 PHE A 50 0.546 -1.749 2.975 1.00 0.00 H new ATOM 0 HD2 PHE A 50 4.572 -0.817 4.008 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -0.258 -0.229 4.729 1.00 0.00 H new ATOM 0 HE2 PHE A 50 3.772 0.700 5.765 1.00 0.00 H new ATOM 0 HZ PHE A 50 1.354 0.996 6.130 1.00 0.00 H new ATOM 762 N LYS A 51 3.123 -3.776 -0.608 1.00 0.00 N ATOM 763 CA LYS A 51 3.888 -4.510 -1.611 1.00 0.00 C ATOM 764 C LYS A 51 3.766 -3.854 -2.982 1.00 0.00 C ATOM 765 O LYS A 51 4.723 -3.826 -3.755 1.00 0.00 O ATOM 766 CB LYS A 51 3.410 -5.962 -1.682 1.00 0.00 C ATOM 767 CG LYS A 51 4.177 -6.807 -2.686 1.00 0.00 C ATOM 768 CD LYS A 51 3.379 -7.020 -3.962 1.00 0.00 C ATOM 769 CE LYS A 51 4.222 -7.675 -5.045 1.00 0.00 C ATOM 770 NZ LYS A 51 3.602 -7.536 -6.391 1.00 0.00 N ATOM 0 H LYS A 51 2.273 -4.247 -0.298 1.00 0.00 H new ATOM 0 HA LYS A 51 4.937 -4.492 -1.315 1.00 0.00 H new ATOM 0 HB2 LYS A 51 3.501 -6.414 -0.694 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.352 -5.975 -1.942 1.00 0.00 H new ATOM 0 HG2 LYS A 51 5.123 -6.321 -2.924 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.418 -7.773 -2.241 1.00 0.00 H new ATOM 0 HD2 LYS A 51 2.510 -7.643 -3.749 1.00 0.00 H new ATOM 0 HD3 LYS A 51 3.004 -6.062 -4.322 1.00 0.00 H new ATOM 0 HE2 LYS A 51 5.215 -7.225 -5.054 1.00 0.00 H new ATOM 0 HE3 LYS A 51 4.353 -8.732 -4.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 4.207 -7.995 -7.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 2.665 -7.988 -6.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 3.500 -6.528 -6.624 1.00 0.00 H new ATOM 784 N GLN A 52 2.582 -3.327 -3.279 1.00 0.00 N ATOM 785 CA GLN A 52 2.336 -2.672 -4.558 1.00 0.00 C ATOM 786 C GLN A 52 2.839 -1.232 -4.541 1.00 0.00 C ATOM 787 O GLN A 52 3.569 -0.807 -5.437 1.00 0.00 O ATOM 788 CB GLN A 52 0.843 -2.702 -4.892 1.00 0.00 C ATOM 789 CG GLN A 52 0.438 -3.876 -5.768 1.00 0.00 C ATOM 790 CD GLN A 52 -1.055 -4.135 -5.744 1.00 0.00 C ATOM 791 OE1 GLN A 52 -1.812 -3.543 -6.513 1.00 0.00 O ATOM 792 NE2 GLN A 52 -1.487 -5.024 -4.855 1.00 0.00 N ATOM 0 H GLN A 52 1.778 -3.341 -2.651 1.00 0.00 H new ATOM 0 HA GLN A 52 2.884 -3.217 -5.327 1.00 0.00 H new ATOM 0 HB2 GLN A 52 0.272 -2.738 -3.964 1.00 0.00 H new ATOM 0 HB3 GLN A 52 0.573 -1.774 -5.396 1.00 0.00 H new ATOM 0 HG2 GLN A 52 0.753 -3.685 -6.794 1.00 0.00 H new ATOM 0 HG3 GLN A 52 0.963 -4.771 -5.435 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -0.823 -5.491 -4.237 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -2.482 -5.239 -4.791 1.00 0.00 H new ATOM 801 N ARG A 53 2.444 -0.484 -3.515 1.00 0.00 N ATOM 802 CA ARG A 53 2.854 0.910 -3.381 1.00 0.00 C ATOM 803 C ARG A 53 4.374 1.033 -3.337 1.00 0.00 C ATOM 804 O ARG A 53 4.935 2.055 -3.734 1.00 0.00 O ATOM 805 CB ARG A 53 2.245 1.521 -2.118 1.00 0.00 C ATOM 806 CG ARG A 53 1.840 2.977 -2.283 1.00 0.00 C ATOM 807 CD ARG A 53 0.581 3.113 -3.124 1.00 0.00 C ATOM 808 NE ARG A 53 -0.211 4.279 -2.740 1.00 0.00 N ATOM 809 CZ ARG A 53 -1.274 4.709 -3.417 1.00 0.00 C ATOM 810 NH1 ARG A 53 -1.675 4.074 -4.511 1.00 0.00 N ATOM 811 NH2 ARG A 53 -1.937 5.778 -2.997 1.00 0.00 N ATOM 0 H ARG A 53 1.841 -0.820 -2.764 1.00 0.00 H new ATOM 0 HA ARG A 53 2.491 1.454 -4.253 1.00 0.00 H new ATOM 0 HB2 ARG A 53 1.370 0.939 -1.828 1.00 0.00 H new ATOM 0 HB3 ARG A 53 2.964 1.442 -1.303 1.00 0.00 H new ATOM 0 HG2 ARG A 53 1.674 3.423 -1.302 1.00 0.00 H new ATOM 0 HG3 ARG A 53 2.653 3.531 -2.751 1.00 0.00 H new ATOM 0 HD2 ARG A 53 0.855 3.191 -4.176 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -0.024 2.213 -3.018 1.00 0.00 H new ATOM 0 HE ARG A 53 0.067 4.794 -1.904 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -1.168 3.251 -4.838 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -2.490 4.408 -5.025 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -1.632 6.269 -2.157 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -2.751 6.109 -3.514 1.00 0.00 H new ATOM 825 N LEU A 54 5.036 -0.013 -2.853 1.00 0.00 N ATOM 826 CA LEU A 54 6.492 -0.019 -2.756 1.00 0.00 C ATOM 827 C LEU A 54 7.132 0.210 -4.122 1.00 0.00 C ATOM 828 O LEU A 54 8.216 0.785 -4.221 1.00 0.00 O ATOM 829 CB LEU A 54 6.977 -1.346 -2.166 1.00 0.00 C ATOM 830 CG LEU A 54 7.258 -1.321 -0.663 1.00 0.00 C ATOM 831 CD1 LEU A 54 7.415 -2.735 -0.126 1.00 0.00 C ATOM 832 CD2 LEU A 54 8.500 -0.495 -0.369 1.00 0.00 C ATOM 0 H LEU A 54 4.588 -0.867 -2.522 1.00 0.00 H new ATOM 0 HA LEU A 54 6.791 0.796 -2.097 1.00 0.00 H new ATOM 0 HB2 LEU A 54 6.228 -2.111 -2.368 1.00 0.00 H new ATOM 0 HB3 LEU A 54 7.887 -1.646 -2.686 1.00 0.00 H new ATOM 0 HG LEU A 54 6.410 -0.857 -0.160 1.00 0.00 H new ATOM 0 HD11 LEU A 54 7.614 -2.697 0.945 1.00 0.00 H new ATOM 0 HD12 LEU A 54 6.498 -3.296 -0.305 1.00 0.00 H new ATOM 0 HD13 LEU A 54 8.246 -3.227 -0.633 1.00 0.00 H new ATOM 0 HD21 LEU A 54 8.686 -0.487 0.705 1.00 0.00 H new ATOM 0 HD22 LEU A 54 9.357 -0.931 -0.883 1.00 0.00 H new ATOM 0 HD23 LEU A 54 8.349 0.526 -0.718 1.00 0.00 H new ATOM 844 N ALA A 55 6.454 -0.243 -5.172 1.00 0.00 N ATOM 845 CA ALA A 55 6.958 -0.086 -6.531 1.00 0.00 C ATOM 846 C ALA A 55 6.912 1.373 -6.972 1.00 0.00 C ATOM 847 O ALA A 55 7.722 1.809 -7.791 1.00 0.00 O ATOM 848 CB ALA A 55 6.160 -0.956 -7.491 1.00 0.00 C ATOM 0 H ALA A 55 5.555 -0.721 -5.108 1.00 0.00 H new ATOM 0 HA ALA A 55 8.000 -0.407 -6.545 1.00 0.00 H new ATOM 0 HB1 ALA A 55 6.546 -0.830 -8.503 1.00 0.00 H new ATOM 0 HB2 ALA A 55 6.251 -2.001 -7.196 1.00 0.00 H new ATOM 0 HB3 ALA A 55 5.111 -0.661 -7.463 1.00 0.00 H new